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#$Date: 2025-07-06 16:34:51 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/43/7134366.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_7134366
loop_
_publ_author_name
'Qian, Xue-Wei'
'Lin, Hong'
'Hu, Tianjiao'
'Yang, Xiaodi'
'Sun, Xing-Wen'
_publ_section_title
;
 Synthesis of enantioenriched spirocyclic oxindoles catalyzed by
 bifunctional thiourea
;
_journal_issue                   34
_journal_name_full               'Chemical Communications'
_journal_page_first              6348
_journal_page_last               6351
_journal_paper_doi               10.1039/D5CC00165J
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C28 H30 N2 O8'
_chemical_formula_sum            'C28 H30 N2 O8'
_chemical_formula_weight         522.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2j6zh7
_audit_creation_date             2024-02-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-02-02 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.742(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0574(5)
_cell_length_b                   30.2497(16)
_cell_length_c                   9.2025(5)
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      59.416
_cell_measurement_theta_min      3.993
_cell_volume                     2681.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            90454
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.585
_diffrn_reflns_theta_min         4.736
_diffrn_source_current           2.86
_diffrn_source_power             0.1999426
_diffrn_source_voltage           69.91
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8087.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 5016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.34(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         11743
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+0.7515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                10906
_reflns_number_total             11743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00165j2.cif
_cod_data_source_block           ga_240201b
_cod_depositor_comments          'Adding full bibliography for 7134366.cif.'
_cod_database_code               7134366
_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   0.786
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C14(H14), C11(H11), C40(H40), C43(H43)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N7(H7A), C7(H7), C57(H57), C9(H9), C18(H18), C19(H19), C20(H20),
 C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C45(H45), C46(H46),
  C50(H50), C51(H51), C52(H52), C53(H53)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O16 O 0.4039(3) 0.45490(9) 0.4307(3) 0.0338(6) Uani 1 1 d . . . . .
O2 O 0.4986(3) 0.52238(11) 0.4615(4) 0.0493(8) Uani 1 1 d . . . . .
O3 O 0.4483(3) 0.56916(10) 0.7365(3) 0.0399(6) Uani 1 1 d . . . . .
O4 O 0.1536(3) 0.52882(10) 0.8173(3) 0.0365(6) Uani 1 1 d . . . . .
O5 O -0.0986(2) 0.57841(11) 0.5318(3) 0.0365(6) Uani 1 1 d . . . . .
O6 O -0.0277(2) 0.53307(11) 0.3765(3) 0.0388(6) Uani 1 1 d . . . . .
O7 O 0.4402(3) 0.34775(11) 0.7428(4) 0.0528(8) Uani 1 1 d . U . . .
O8 O 0.5047(3) 0.47646(12) 1.0359(4) 0.0521(9) Uani 1 1 d . . . . .
O9 O 0.6006(2) 0.54334(9) 1.0676(3) 0.0338(6) Uani 1 1 d . . . . .
O10 O 1.0314(2) 0.46484(11) 1.1202(3) 0.0403(7) Uani 1 1 d . . . . .
O11 O 1.1016(2) 0.42013(11) 0.9642(3) 0.0386(6) Uani 1 1 d . . . . .
O12 O 0.8511(3) 0.46955(10) 0.6798(3) 0.0357(6) Uani 1 1 d . . . . .
O13 O 0.5574(3) 0.42774(10) 0.7610(3) 0.0377(6) Uani 1 1 d . . . . .
O15 O 0.4383(4) 0.32018(14) 0.9688(5) 0.0779(13) Uani 1 1 d . . . . .
O1 O 0.5595(3) 0.65091(11) 0.7541(4) 0.0525(8) Uani 1 1 d . . . . .
N2 N 0.4240(3) 0.62108(10) 0.5411(4) 0.0312(6) Uani 1 1 d . . . . .
C56 C 0.1434(3) 0.56904(11) 0.5838(4) 0.0221(6) Uani 1 1 d . . . . .
N4 N 0.1529(3) 0.60899(11) 0.6708(4) 0.0336(7) Uani 1 1 d . . . . .
H4 H 0.175485 0.606316 0.770191 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2712(3) 0.51184(11) 0.4892(3) 0.0227(6) Uani 1 1 d . . . . .
H14 H 0.191896 0.501604 0.402667 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3410(3) 0.62300(12) 0.3866(4) 0.0305(7) Uani 1 1 d . . . . .
N7 N 0.8521(3) 0.39027(11) 0.8268(4) 0.0317(6) Uani 1 1 d . . . . .
H7A H 0.834682 0.392680 0.727754 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7590(3) 0.40990(12) 1.1401(4) 0.0281(7) Uani 1 1 d . . . . .
C1 C 0.6718(10) 0.6684(3) 1.0077(9) 0.122(3) Uani 1 1 d . U . . .
H1A H 0.582662 0.675268 1.025730 0.183 Uiso 1 1 calc R U . . .
H1B H 0.746228 0.684517 1.080962 0.183 Uiso 1 1 calc R U . . .
H1C H 0.689475 0.636572 1.019788 0.183 Uiso 1 1 calc R U . . .
C2 C 0.6674(6) 0.6824(2) 0.8457(8) 0.0789(19) Uani 1 1 d . U . . .
C3 C 0.5236(4) 0.65278(14) 0.6070(5) 0.0429(10) Uani 1 1 d . . . . .
C4 C 0.3903(3) 0.58296(12) 0.6120(4) 0.0279(7) Uani 1 1 d . . . . .
C5 C 0.2605(3) 0.56238(12) 0.5022(4) 0.0257(7) Uani 1 1 d . . . . .
C55 C 0.1297(4) 0.65118(13) 0.6118(4) 0.0325(8) Uani 1 1 d . . . . .
C7 C 0.0522(4) 0.66108(15) 0.4617(5) 0.0393(9) Uani 1 1 d . . . . .
H7 H 0.011119 0.637805 0.394375 0.047 Uiso 1 1 calc R U . . .
C57 C 0.0354(5) 0.70402(16) 0.4119(6) 0.0523(11) Uani 1 1 d . . . . .
H57 H -0.013203 0.710559 0.309408 0.063 Uiso 1 1 calc R U . . .
C9 C 0.0923(6) 0.73888(18) 0.5170(8) 0.0731(17) Uani 1 1 d . . . . .
H9 H 0.075244 0.768862 0.486571 0.088 Uiso 1 1 calc R U . . .
C10 C 0.1795(3) 0.52861(12) 0.6989(4) 0.0251(6) Uani 1 1 d . . . . .
C11 C 0.2524(4) 0.49230(12) 0.6372(4) 0.0263(6) Uani 1 1 d . . . . .
H11 H 0.346663 0.488072 0.710226 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4035(3) 0.49795(13) 0.4589(4) 0.0266(7) Uani 1 1 d . . . . .
C13 C 0.5305(4) 0.43721(17) 0.4096(5) 0.0444(10) Uani 1 1 d . . . . .
H13A H 0.542173 0.406471 0.444646 0.067 Uiso 1 1 calc R U . . .
H13B H 0.609728 0.454801 0.468155 0.067 Uiso 1 1 calc R U . . .
H13C H 0.525616 0.438363 0.301769 0.067 Uiso 1 1 calc R U . . .
O14 O 0.5668(4) 0.67881(14) 0.5291(6) 0.0777(12) Uani 1 1 d . . . . .
C15 C 0.8016(6) 0.6765(2) 0.8094(11) 0.106(3) Uani 1 1 d . U . . .
H15A H 0.825731 0.645055 0.814160 0.159 Uiso 1 1 calc R U . . .
H15B H 0.874889 0.692907 0.883050 0.159 Uiso 1 1 calc R U . . .
H15C H 0.792481 0.687745 0.707054 0.159 Uiso 1 1 calc R U . . .
C16 C 0.6058(8) 0.73013(19) 0.8121(11) 0.106(3) Uani 1 1 d . U . . .
H16A H 0.605527 0.738999 0.709590 0.160 Uiso 1 1 calc R U . . .
H16B H 0.662730 0.750843 0.886161 0.160 Uiso 1 1 calc R U . . .
H16C H 0.510509 0.730410 0.819518 0.160 Uiso 1 1 calc R U . . .
C17 C 0.2438(3) 0.58814(12) 0.3580(4) 0.0280(7) Uani 1 1 d . . . . .
C18 C 0.1545(4) 0.58246(14) 0.2139(4) 0.0364(8) Uani 1 1 d . . . . .
H18 H 0.089940 0.558725 0.192832 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1607(5) 0.61212(18) 0.0997(5) 0.0470(10) Uani 1 1 d . . . . .
H19 H 0.101723 0.608155 -0.000608 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2528(5) 0.64735(16) 0.1326(6) 0.0496(11) Uani 1 1 d . . . . .
H20 H 0.251368 0.668404 0.055609 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3475(4) 0.65271(14) 0.2762(5) 0.0410(9) Uani 1 1 d . . . . .
H21 H 0.413812 0.675970 0.296427 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1765(5) 0.44854(14) 0.6211(5) 0.0421(9) Uani 1 1 d . . . . .
H22A H 0.094053 0.449669 0.532767 0.063 Uiso 1 1 calc R U . . .
H22B H 0.148165 0.442816 0.712675 0.063 Uiso 1 1 calc R U . . .
H22C H 0.238083 0.424821 0.607242 0.063 Uiso 1 1 calc R U . . .
C23 C -0.0011(3) 0.55817(12) 0.4846(4) 0.0280(7) Uani 1 1 d . . . . .
C24 C -0.2392(4) 0.5696(2) 0.4482(6) 0.0563(12) Uani 1 1 d . . . . .
H24A H -0.260463 0.584343 0.349331 0.084 Uiso 1 1 calc R U . . .
H24B H -0.301221 0.580825 0.504692 0.084 Uiso 1 1 calc R U . . .
H24C H -0.252477 0.537674 0.433320 0.084 Uiso 1 1 calc R U . . .
C25 C 0.1919(6) 0.68676(16) 0.7052(6) 0.0520(12) Uani 1 1 d . . . . .
H25 H 0.251019 0.680967 0.804182 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1689(7) 0.7293(2) 0.6566(8) 0.0760(18) Uani 1 1 d . . . . .
H26 H 0.208602 0.752609 0.724153 0.091 Uiso 1 1 calc R U . . .
C27 C 0.9046(6) 0.26002(17) 0.9966(7) 0.0623(13) Uani 1 1 d . . . . .
H27 H 0.913874 0.230734 1.035491 0.075 Uiso 1 1 calc R U . . .
C28 C 0.9659(5) 0.29327(18) 1.0811(7) 0.0614(14) Uani 1 1 d . . . . .
H28 H 1.024167 0.287205 1.180295 0.074 Uiso 1 1 calc R U . . .
C29 C 0.9494(4) 0.33747(15) 1.0318(5) 0.0448(10) Uani 1 1 d . . . . .
H29 H 0.992809 0.360585 1.098628 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8709(4) 0.34705(13) 0.8876(5) 0.0330(8) Uani 1 1 d . . . . .
C31 C 0.8584(3) 0.43034(13) 0.9099(4) 0.0279(7) Uani 1 1 d . . . . .
C32 C 0.7460(3) 0.43584(11) 0.9980(3) 0.0219(6) Uani 1 1 d . . . . .
C33 C 0.6145(3) 0.41526(12) 0.8879(4) 0.0287(7) Uani 1 1 d . . . . .
N34 N 0.5789(3) 0.37791(10) 0.9589(4) 0.0333(7) Uani 1 1 d . . . . .
C35 C 0.4777(4) 0.34493(15) 0.8942(6) 0.0504(12) Uani 1 1 d . U . . .
C36 C 0.3408(6) 0.3154(2) 0.6524(9) 0.081(2) Uani 1 1 d . U . . .
C37 C 0.3968(9) 0.2697(2) 0.6796(11) 0.114(3) Uani 1 1 d . U . . .
H37A H 0.328073 0.248793 0.619750 0.171 Uiso 1 1 calc R U . . .
H37B H 0.416708 0.262525 0.787652 0.171 Uiso 1 1 calc R U . . .
H37C H 0.482363 0.267572 0.649434 0.171 Uiso 1 1 calc R U . . .
C38 C 0.3230(8) 0.3310(2) 0.4957(8) 0.104(3) Uani 1 1 d . U . . .
H38A H 0.256928 0.311758 0.424206 0.155 Uiso 1 1 calc R U . . .
H38B H 0.412670 0.330199 0.473696 0.155 Uiso 1 1 calc R U . . .
H38C H 0.287500 0.361355 0.485201 0.155 Uiso 1 1 calc R U . . .
C39 C 0.2028(6) 0.3203(3) 0.6898(13) 0.125(4) Uani 1 1 d . U . . .
H39A H 0.212885 0.308915 0.792170 0.188 Uiso 1 1 calc R U . . .
H39B H 0.130686 0.303421 0.616241 0.188 Uiso 1 1 calc R U . . .
H39C H 0.176435 0.351524 0.684934 0.188 Uiso 1 1 calc R U . . .
C40 C 0.7336(3) 0.48662(11) 1.0088(4) 0.0246(7) Uani 1 1 d . . . . .
H40 H 0.812104 0.497322 1.095358 0.030 Uiso 1 1 calc R U . . .
C41 C 0.5984(3) 0.50070(13) 1.0372(4) 0.0278(7) Uani 1 1 d . . . . .
C42 C 0.4746(4) 0.56133(17) 1.0915(5) 0.0449(10) Uani 1 1 d . . . . .
H42A H 0.489635 0.592384 1.122145 0.067 Uiso 1 1 calc R U . . .
H42B H 0.450479 0.544491 1.171286 0.067 Uiso 1 1 calc R U . . .
H42C H 0.398583 0.559254 0.997033 0.067 Uiso 1 1 calc R U . . .
C43 C 0.7525(3) 0.50579(12) 0.8603(4) 0.0277(7) Uani 1 1 d . . . . .
H43 H 0.658943 0.510829 0.786788 0.033 Uiso 1 1 calc R U . . .
C44 C 0.8252(3) 0.46949(12) 0.8000(4) 0.0268(7) Uani 1 1 d . . . . .
C45 C 0.8241(7) 0.26897(16) 0.8455(7) 0.0651(15) Uani 1 1 d . . . . .
H45 H 0.779927 0.245531 0.780785 0.078 Uiso 1 1 calc R U . . .
C46 C 0.8102(5) 0.31307(16) 0.7920(6) 0.0509(11) Uani 1 1 d . . . . .
H46 H 0.758936 0.319228 0.690004 0.061 Uiso 1 1 calc R U . . .
C47 C 1.0086(3) 0.44026(12) 1.0156(4) 0.0269(7) Uani 1 1 d . . . . .
C48 C 1.2452(4) 0.4300(2) 1.0518(6) 0.0615(14) Uani 1 1 d . . . . .
H48A H 1.307695 0.408080 1.028252 0.092 Uiso 1 1 calc R U . . .
H48B H 1.253290 0.428918 1.160483 0.092 Uiso 1 1 calc R U . . .
H48C H 1.270445 0.459568 1.025282 0.092 Uiso 1 1 calc R U . . .
C49 C 0.8336(6) 0.54921(14) 0.8833(6) 0.0525(12) Uani 1 1 d . . . . .
H49A H 0.836253 0.560747 0.784630 0.079 Uiso 1 1 calc R U . . .
H49B H 0.928601 0.543984 0.947363 0.079 Uiso 1 1 calc R U . . .
H49C H 0.788067 0.570749 0.932610 0.079 Uiso 1 1 calc R U . . .
C50 C 0.8480(4) 0.41657(13) 1.2843(4) 0.0353(8) Uani 1 1 d . . . . .
H50 H 0.908664 0.441332 1.305523 0.042 Uiso 1 1 calc R U . . .
C51 C 0.8466(5) 0.38609(17) 1.3977(5) 0.0442(10) Uani 1 1 d . . . . .
H51 H 0.910225 0.389014 1.496057 0.053 Uiso 1 1 calc R U . . .
C52 C 0.7532(5) 0.35195(19) 1.3667(6) 0.0529(12) Uani 1 1 d . . . . .
H52 H 0.753132 0.331633 1.445426 0.063 Uiso 1 1 calc R U . . .
C53 C 0.6595(5) 0.34591(15) 1.2260(6) 0.0472(11) Uani 1 1 d . . . . .
H53 H 0.594931 0.322164 1.207077 0.057 Uiso 1 1 calc R U . . .
C54 C 0.6630(4) 0.37612(13) 1.1120(4) 0.0333(8) Uani 1 1 d . . . . .
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
C12 O16 C13 116.2(3) . . ?
C23 O5 C24 116.6(3) . . ?
C35 O7 C36 119.2(5) . . ?
C41 O9 C42 115.9(3) . . ?
C47 O11 C48 113.5(3) . . ?
C3 O1 C2 119.7(4) . . ?
C3 N2 C6 123.1(3) . . ?
C3 N2 C4 126.8(3) . . ?
C4 N2 C6 110.1(3) . . ?
N4 C56 C5 115.6(3) . . ?
N4 C56 C10 108.0(3) . . ?
N4 C56 C23 114.7(3) . . ?
C5 C56 C10 99.2(2) . . ?
C23 C56 C5 113.8(3) . . ?
C23 C56 C10 103.3(3) . . ?
C56 N4 H4 117.2 . . ?
C55 N4 C56 125.5(3) . . ?
C55 N4 H4 117.2 . . ?
C5 C14 H14 108.2 . . ?
C5 C14 C11 106.4(3) . . ?
C11 C14 H14 108.2 . . ?
C12 C14 H14 108.2 . . ?
C12 C14 C5 112.3(3) . . ?
C12 C14 C11 113.5(3) . . ?
C17 C6 N2 109.3(3) . . ?
C21 C6 N2 128.7(4) . . ?
C21 C6 C17 122.0(4) . . ?
C30 N7 H7A 116.8 . . ?
C30 N7 C31 126.5(3) . . ?
C31 N7 H7A 116.8 . . ?
C50 C8 C32 129.0(3) . . ?
C54 C8 C32 110.1(3) . . ?
C54 C8 C50 120.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 100.6(5) . . ?
O1 C2 C16 107.0(4) . . ?
C1 C2 C16 110.1(7) . . ?
C15 C2 O1 110.6(5) . . ?
C15 C2 C1 114.1(6) . . ?
C15 C2 C16 113.4(7) . . ?
O1 C3 N2 111.9(4) . . ?
O14 C3 O1 126.8(4) . . ?
O14 C3 N2 121.3(4) . . ?
O3 C4 N2 127.5(3) . . ?
O3 C4 C5 125.1(3) . . ?
N2 C4 C5 107.4(3) . . ?
C14 C5 C56 104.0(2) . . ?
C4 C5 C56 104.2(3) . . ?
C4 C5 C14 112.9(3) . . ?
C17 C5 C56 116.3(3) . . ?
C17 C5 C14 116.0(3) . . ?
C17 C5 C4 103.2(3) . . ?
N4 C55 C7 124.4(4) . . ?
N4 C55 C25 118.2(4) . . ?
C25 C55 C7 117.3(4) . . ?
C55 C7 H7 119.7 . . ?
C57 C7 C55 120.6(4) . . ?
C57 C7 H7 119.7 . . ?
C7 C57 H57 120.5 . . ?
C7 C57 C9 119.0(5) . . ?
C9 C57 H57 120.5 . . ?
C57 C9 H9 120.0 . . ?
C26 C9 C57 120.0(5) . . ?
C26 C9 H9 120.0 . . ?
O4 C10 C56 122.5(3) . . ?
O4 C10 C11 127.0(3) . . ?
C11 C10 C56 110.5(3) . . ?
C14 C11 H11 107.9 . . ?
C10 C11 C14 104.3(3) . . ?
C10 C11 H11 107.9 . . ?
C22 C11 C14 115.7(3) . . ?
C22 C11 C10 112.7(3) . . ?
C22 C11 H11 107.9 . . ?
O16 C12 C14 111.4(3) . . ?
O2 C12 O16 124.0(3) . . ?
O2 C12 C14 124.6(4) . . ?
O16 C13 H13A 109.5 . . ?
O16 C13 H13B 109.5 . . ?
O16 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 C5 109.1(3) . . ?
C18 C17 C6 119.8(3) . . ?
C18 C17 C5 131.2(3) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(4) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C6 C21 C20 117.3(4) . . ?
C6 C21 H21 121.4 . . ?
C20 C21 H21 121.4 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C56 111.9(3) . . ?
O6 C23 O5 123.0(3) . . ?
O6 C23 C56 125.1(3) . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C55 C25 H25 119.4 . . ?
C26 C25 C55 121.3(5) . . ?
C26 C25 H25 119.4 . . ?
C9 C26 C25 121.5(5) . . ?
C9 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 H27 120.9 . . ?
C28 C27 C45 118.2(5) . . ?
C45 C27 H27 120.9 . . ?
C27 C28 H28 118.4 . . ?
C27 C28 C29 123.1(5) . . ?
C29 C28 H28 118.4 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 N7 123.7(4) . . ?
C29 C30 C46 119.2(4) . . ?
C46 C30 N7 117.0(4) . . ?
N7 C31 C32 115.9(3) . . ?
N7 C31 C44 109.6(3) . . ?
N7 C31 C47 112.4(3) . . ?
C44 C31 C32 101.9(3) . . ?
C44 C31 C47 104.4(3) . . ?
C47 C31 C32 111.4(3) . . ?
C8 C32 C31 119.9(3) . . ?
C8 C32 C33 101.8(3) . . ?
C8 C32 C40 116.9(3) . . ?
C33 C32 C31 103.0(2) . . ?
C33 C32 C40 111.9(3) . . ?
C40 C32 C31 102.7(2) . . ?
O13 C33 C32 126.0(3) . . ?
O13 C33 N34 126.2(3) . . ?
N34 C33 C32 107.7(3) . . ?
C33 N34 C35 128.0(4) . . ?
C33 N34 C54 109.5(3) . . ?
C54 N34 C35 122.5(4) . . ?
O7 C35 N34 110.1(4) . . ?
O15 C35 O7 128.0(4) . . ?
O15 C35 N34 121.9(5) . . ?
O7 C36 C37 111.1(5) . . ?
O7 C36 C38 102.2(5) . . ?
O7 C36 C39 108.7(6) . . ?
C37 C36 C39 112.0(8) . . ?
C38 C36 C37 113.3(7) . . ?
C38 C36 C39 109.0(7) . . ?
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 . . ?
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 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 H40 108.2 . . ?
C41 C40 C32 112.5(3) . . ?
C41 C40 H40 108.2 . . ?
C41 C40 C43 113.1(3) . . ?
C43 C40 C32 106.4(3) . . ?
C43 C40 H40 108.2 . . ?
O8 C41 O9 124.7(3) . . ?
O8 C41 C40 124.8(4) . . ?
O9 C41 C40 110.5(3) . . ?
O9 C42 H42A 109.5 . . ?
O9 C42 H42B 109.5 . . ?
O9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43 108.9 . . ?
C44 C43 C40 104.3(3) . . ?
C44 C43 H43 108.9 . . ?
C44 C43 C49 112.4(3) . . ?
C49 C43 C40 113.4(3) . . ?
C49 C43 H43 108.9 . . ?
O12 C44 C31 122.9(3) . . ?
O12 C44 C43 126.2(3) . . ?
C43 C44 C31 110.9(3) . . ?
C27 C45 H45 120.3 . . ?
C46 C45 C27 119.5(5) . . ?
C46 C45 H45 120.3 . . ?
C30 C46 C45 120.0(5) . . ?
C30 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O10 C47 O11 126.3(3) . . ?
O10 C47 C31 123.3(3) . . ?
O11 C47 C31 110.2(3) . . ?
O11 C48 H48A 109.5 . . ?
O11 C48 H48B 109.5 . . ?
O11 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C8 C50 H50 120.8 . . ?
C8 C50 C51 118.5(4) . . ?
C51 C50 H50 120.8 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(4) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 118.7 . . ?
C51 C52 C53 122.6(4) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 H53 121.3 . . ?
C52 C53 C54 117.4(4) . . ?
C54 C53 H53 121.3 . . ?
C8 C54 N34 110.0(3) . . ?
C8 C54 C53 120.7(4) . . ?
C53 C54 N34 129.2(4) . . ?
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
O16 C12 1.328(5) . ?
O16 C13 1.446(4) . ?
O2 C12 1.203(5) . ?
O3 C4 1.201(4) . ?
O4 C10 1.191(4) . ?
O5 C23 1.331(4) . ?
O5 C24 1.426(5) . ?
O6 C23 1.218(4) . ?
O7 C35 1.337(6) . ?
O7 C36 1.473(6) . ?
O8 C41 1.191(5) . ?
O9 C41 1.318(5) . ?
O9 C42 1.453(4) . ?
O10 C47 1.185(5) . ?
O11 C47 1.313(4) . ?
O11 C48 1.467(4) . ?
O12 C44 1.207(4) . ?
O13 C33 1.204(5) . ?
O15 C35 1.160(6) . ?
O1 C2 1.506(5) . ?
O1 C3 1.298(6) . ?
N2 C6 1.427(5) . ?
N2 C3 1.393(5) . ?
N2 C4 1.413(5) . ?
C56 N4 1.438(4) . ?
C56 C5 1.581(4) . ?
C56 C10 1.590(5) . ?
C56 C23 1.513(5) . ?
N4 H4 0.8800 . ?
N4 C55 1.380(5) . ?
C14 H14 1.0000 . ?
C14 C5 1.540(5) . ?
C14 C11 1.545(4) . ?
C14 C12 1.497(4) . ?
C6 C17 1.410(5) . ?
C6 C21 1.372(5) . ?
N7 H7A 0.8800 . ?
N7 C30 1.413(5) . ?
N7 C31 1.425(5) . ?
C8 C32 1.498(5) . ?
C8 C50 1.385(5) . ?
C8 C54 1.378(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.538(12) . ?
C2 C15 1.492(11) . ?
C2 C16 1.567(9) . ?
C3 O14 1.225(6) . ?
C4 C5 1.534(5) . ?
C5 C17 1.507(5) . ?
C55 C7 1.409(6) . ?
C55 C25 1.406(6) . ?
C7 H7 0.9500 . ?
C7 C57 1.371(6) . ?
C57 H57 0.9500 . ?
C57 C9 1.434(8) . ?
C9 H9 0.9500 . ?
C9 C26 1.326(9) . ?
C10 C11 1.518(5) . ?
C11 H11 1.0000 . ?
C11 C22 1.514(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(7) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.359(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.311(8) . ?
C27 C45 1.419(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(6) . ?
C30 C46 1.376(6) . ?
C31 C32 1.579(4) . ?
C31 C44 1.530(5) . ?
C31 C47 1.572(4) . ?
C32 C33 1.546(4) . ?
C32 C40 1.547(4) . ?
C33 N34 1.402(5) . ?
N34 C35 1.427(5) . ?
N34 C54 1.420(5) . ?
C36 C37 1.487(9) . ?
C36 C38 1.478(11) . ?
C36 C39 1.530(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.518(4) . ?
C40 C43 1.546(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.510(5) . ?
C43 C49 1.528(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.415(7) . ?
C46 H46 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.396(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(6) . ?
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
O3 C4 C5 C56 65.8(4) . . . . ?
O3 C4 C5 C14 -46.3(4) . . . . ?
O3 C4 C5 C17 -172.3(3) . . . . ?
O4 C10 C11 C14 -174.2(3) . . . . ?
O4 C10 C11 C22 59.5(5) . . . . ?
O13 C33 N34 C35 5.9(6) . . . . ?
O13 C33 N34 C54 -175.4(4) . . . . ?
N2 C6 C17 C5 1.6(4) . . . . ?
N2 C6 C17 C18 -178.0(3) . . . . ?
N2 C6 C21 C20 -179.6(4) . . . . ?
N2 C4 C5 C56 -112.4(3) . . . . ?
N2 C4 C5 C14 135.5(3) . . . . ?
N2 C4 C5 C17 9.5(3) . . . . ?
C56 N4 C55 C7 21.3(6) . . . . ?
C56 N4 C55 C25 -156.1(4) . . . . ?
C56 C5 C17 C6 106.6(3) . . . . ?
C56 C5 C17 C18 -73.9(5) . . . . ?
C56 C10 C11 C14 4.1(3) . . . . ?
C56 C10 C11 C22 -122.2(3) . . . . ?
N4 C56 C5 C14 152.8(3) . . . . ?
N4 C56 C5 C4 34.4(4) . . . . ?
N4 C56 C5 C17 -78.4(4) . . . . ?
N4 C56 C10 O4 31.5(4) . . . . ?
N4 C56 C10 C11 -146.9(3) . . . . ?
N4 C56 C23 O5 -21.0(4) . . . . ?
N4 C56 C23 O6 160.9(4) . . . . ?
N4 C55 C7 C57 -179.4(4) . . . . ?
N4 C55 C25 C26 -177.3(5) . . . . ?
C14 C5 C17 C6 -130.7(3) . . . . ?
C14 C5 C17 C18 48.8(5) . . . . ?
C6 N2 C3 O1 163.2(3) . . . . ?
C6 N2 C3 O14 -15.9(6) . . . . ?
C6 N2 C4 O3 172.7(3) . . . . ?
C6 N2 C4 C5 -9.1(4) . . . . ?
C6 C17 C18 C19 -1.3(5) . . . . ?
N7 C30 C46 C45 -179.6(5) . . . . ?
N7 C31 C32 C8 73.9(4) . . . . ?
N7 C31 C32 C33 -38.0(4) . . . . ?
N7 C31 C32 C40 -154.4(3) . . . . ?
N7 C31 C44 O12 -30.0(5) . . . . ?
N7 C31 C44 C43 147.7(3) . . . . ?
N7 C31 C47 O10 -160.6(4) . . . . ?
N7 C31 C47 O11 23.9(4) . . . . ?
C8 C32 C33 O13 174.5(3) . . . . ?
C8 C32 C33 N34 -9.0(3) . . . . ?
C8 C32 C40 C41 -67.2(4) . . . . ?
C8 C32 C40 C43 168.5(3) . . . . ?
C8 C50 C51 C52 -3.5(6) . . . . ?
C2 O1 C3 N2 179.4(4) . . . . ?
C2 O1 C3 O14 -1.6(7) . . . . ?
C3 O1 C2 C1 178.9(5) . . . . ?
C3 O1 C2 C15 -60.1(7) . . . . ?
C3 O1 C2 C16 63.9(8) . . . . ?
C3 N2 C6 C17 -175.7(3) . . . . ?
C3 N2 C6 C21 4.3(6) . . . . ?
C3 N2 C4 O3 -6.6(6) . . . . ?
C3 N2 C4 C5 171.5(3) . . . . ?
C4 N2 C6 C17 4.9(4) . . . . ?
C4 N2 C6 C21 -175.1(3) . . . . ?
C4 N2 C3 O1 -17.5(6) . . . . ?
C4 N2 C3 O14 163.4(4) . . . . ?
C4 C5 C17 C6 -6.7(4) . . . . ?
C4 C5 C17 C18 172.8(4) . . . . ?
C5 C56 N4 C55 69.6(4) . . . . ?
C5 C56 C10 O4 152.4(3) . . . . ?
C5 C56 C10 C11 -26.0(3) . . . . ?
C5 C56 C23 O5 -157.2(3) . . . . ?
C5 C56 C23 O6 24.7(5) . . . . ?
C5 C14 C11 C10 20.8(3) . . . . ?
C5 C14 C11 C22 145.1(3) . . . . ?
C5 C14 C12 O16 -172.8(3) . . . . ?
C5 C14 C12 O2 8.2(5) . . . . ?
C5 C17 C18 C19 179.2(4) . . . . ?
C55 C7 C57 C9 -3.0(7) . . . . ?
C55 C25 C26 C9 -3.2(10) . . . . ?
C7 C55 C25 C26 5.1(7) . . . . ?
C7 C57 C9 C26 5.1(9) . . . . ?
C57 C9 C26 C25 -2.0(11) . . . . ?
C10 C56 N4 C55 179.6(3) . . . . ?
C10 C56 C5 C14 37.7(3) . . . . ?
C10 C56 C5 C4 -80.8(3) . . . . ?
C10 C56 C5 C17 166.4(3) . . . . ?
C10 C56 C23 O5 96.3(3) . . . . ?
C10 C56 C23 O6 -81.8(4) . . . . ?
C11 C14 C5 C56 -37.9(3) . . . . ?
C11 C14 C5 C4 74.4(3) . . . . ?
C11 C14 C5 C17 -166.9(3) . . . . ?
C11 C14 C12 O16 66.5(4) . . . . ?
C11 C14 C12 O2 -112.5(4) . . . . ?
C12 C14 C5 C56 -162.6(3) . . . . ?
C12 C14 C5 C4 -50.3(3) . . . . ?
C12 C14 C5 C17 68.4(4) . . . . ?
C12 C14 C11 C10 144.7(3) . . . . ?
C12 C14 C11 C22 -90.9(4) . . . . ?
C13 O16 C12 O2 3.0(5) . . . . ?
C13 O16 C12 C14 -176.0(3) . . . . ?
C17 C6 C21 C20 0.4(6) . . . . ?
C17 C18 C19 C20 -1.8(6) . . . . ?
C18 C19 C20 C21 4.3(7) . . . . ?
C19 C20 C21 C6 -3.6(6) . . . . ?
C21 C6 C17 C5 -178.4(3) . . . . ?
C21 C6 C17 C18 2.0(5) . . . . ?
C23 C56 N4 C55 -65.8(4) . . . . ?
C23 C56 C5 C14 -71.3(3) . . . . ?
C23 C56 C5 C4 170.2(3) . . . . ?
C23 C56 C5 C17 57.4(4) . . . . ?
C23 C56 C10 O4 -90.3(4) . . . . ?
C23 C56 C10 C11 91.3(3) . . . . ?
C24 O5 C23 O6 -0.4(6) . . . . ?
C24 O5 C23 C56 -178.6(4) . . . . ?
C25 C55 C7 C57 -1.9(6) . . . . ?
C27 C28 C29 C30 -2.7(8) . . . . ?
C27 C45 C46 C30 -2.0(8) . . . . ?
C28 C27 C45 C46 -1.2(9) . . . . ?
C28 C29 C30 N7 -178.0(4) . . . . ?
C28 C29 C30 C46 -0.7(7) . . . . ?
C29 C30 C46 C45 2.9(7) . . . . ?
C30 N7 C31 C32 -62.7(5) . . . . ?
C30 N7 C31 C44 -177.3(3) . . . . ?
C30 N7 C31 C47 67.0(4) . . . . ?
C31 N7 C30 C29 -27.2(6) . . . . ?
C31 N7 C30 C46 155.5(4) . . . . ?
C31 C32 C33 O13 -60.7(4) . . . . ?
C31 C32 C33 N34 115.7(3) . . . . ?
C31 C32 C40 C41 159.4(3) . . . . ?
C31 C32 C40 C43 35.0(3) . . . . ?
C32 C8 C50 C51 -176.1(3) . . . . ?
C32 C8 C54 N34 -2.4(4) . . . . ?
C32 C8 C54 C53 176.9(3) . . . . ?
C32 C31 C44 O12 -153.3(3) . . . . ?
C32 C31 C44 C43 24.4(3) . . . . ?
C32 C31 C47 O10 -28.5(5) . . . . ?
C32 C31 C47 O11 155.9(3) . . . . ?
C32 C33 N34 C35 -170.5(4) . . . . ?
C32 C33 N34 C54 8.2(4) . . . . ?
C32 C40 C41 O8 -7.5(5) . . . . ?
C32 C40 C41 O9 170.9(3) . . . . ?
C32 C40 C43 C44 -20.2(3) . . . . ?
C32 C40 C43 C49 -142.7(3) . . . . ?
C33 C32 C40 C41 49.6(4) . . . . ?
C33 C32 C40 C43 -74.8(3) . . . . ?
C33 N34 C35 O7 14.9(6) . . . . ?
C33 N34 C35 O15 -165.3(5) . . . . ?
C33 N34 C54 C8 -3.8(4) . . . . ?
C33 N34 C54 C53 177.0(4) . . . . ?
C35 O7 C36 C37 -61.3(9) . . . . ?
C35 O7 C36 C38 177.6(5) . . . . ?
C35 O7 C36 C39 62.4(7) . . . . ?
C35 N34 C54 C8 174.9(3) . . . . ?
C35 N34 C54 C53 -4.3(6) . . . . ?
C36 O7 C35 O15 -2.5(8) . . . . ?
C36 O7 C35 N34 177.3(4) . . . . ?
C40 C32 C33 O13 49.0(5) . . . . ?
C40 C32 C33 N34 -134.6(3) . . . . ?
C40 C43 C44 O12 174.4(3) . . . . ?
C40 C43 C44 C31 -3.2(4) . . . . ?
C41 C40 C43 C44 -144.2(3) . . . . ?
C41 C40 C43 C49 93.3(4) . . . . ?
C42 O9 C41 O8 -3.9(6) . . . . ?
C42 O9 C41 C40 177.8(3) . . . . ?
C43 C40 C41 O8 113.1(4) . . . . ?
C43 C40 C41 O9 -68.5(4) . . . . ?
C44 C31 C32 C8 -167.1(3) . . . . ?
C44 C31 C32 C33 80.9(3) . . . . ?
C44 C31 C32 C40 -35.4(3) . . . . ?
C44 C31 C47 O10 80.7(4) . . . . ?
C44 C31 C47 O11 -94.9(4) . . . . ?
C45 C27 C28 C29 3.6(9) . . . . ?
C47 C31 C32 C8 -56.3(4) . . . . ?
C47 C31 C32 C33 -168.3(3) . . . . ?
C47 C31 C32 C40 75.4(3) . . . . ?
C47 C31 C44 O12 90.6(4) . . . . ?
C47 C31 C44 C43 -91.6(3) . . . . ?
C48 O11 C47 O10 1.1(6) . . . . ?
C48 O11 C47 C31 176.5(4) . . . . ?
C49 C43 C44 O12 -62.4(5) . . . . ?
C49 C43 C44 C31 120.0(4) . . . . ?
C50 C8 C32 C31 75.6(5) . . . . ?
C50 C8 C32 C33 -171.7(3) . . . . ?
C50 C8 C32 C40 -49.6(5) . . . . ?
C50 C8 C54 N34 176.4(3) . . . . ?
C50 C8 C54 C53 -4.4(5) . . . . ?
C50 C51 C52 C53 0.5(7) . . . . ?
C51 C52 C53 C54 0.6(7) . . . . ?
C52 C53 C54 C8 1.3(6) . . . . ?
C52 C53 C54 N34 -179.6(4) . . . . ?
C54 C8 C32 C31 -105.7(3) . . . . ?
C54 C8 C32 C33 6.9(4) . . . . ?
C54 C8 C32 C40 129.1(3) . . . . ?
C54 C8 C50 C51 5.4(5) . . . . ?
C54 N34 C35 O7 -163.7(3) . . . . ?
C54 N34 C35 O15 16.2(7) . . . . ?
