#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:46:07 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281603 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/62/7246212.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_7246212
loop_
_publ_author_name
'Nandi, Sujay Kumar'
'Roy, Samrat'
'Pal, Bipul'
'Haldar, Debasish'
_publ_section_title
;
 Polarization-dependent second harmonic generation in peptide crystals:
 effects of molecular packing.
;
_journal_issue                   7
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5849
_journal_page_last               5856
_journal_paper_doi               10.1039/d2cp05462k
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration s
_chemical_formula_moiety         '4(C14 H12 N2 O7), C H Cl3'
_chemical_formula_sum            'C57 H49 Cl3 N8 O28'
_chemical_formula_weight         1400.39
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-05-26 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.94710(10)
_cell_length_b                   13.69170(10)
_cell_length_c                   16.76920(10)
_cell_measurement_reflns_used    16449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9510
_cell_measurement_theta_min      2.6900
_cell_volume                     3135.36(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00 118.00   0.50    0.24    --   40.33   7.00  47.00  292
  2  ω     85.00 164.00   0.50    1.10    --   96.67  33.00 -60.00  158
  3  ω    100.00 125.00   0.50    1.10    --   96.67 117.00 -30.00   50
  4  ω     79.00 159.00   0.50    1.10    --   96.67  50.00  60.00  160
  5  ω     59.00 161.00   0.50    1.10    --   96.67   7.00  47.00  204
  6  ω      0.00  29.00   0.50    0.24    --   40.33 -38.00  30.00   58
  7  ω    -22.00  29.00   0.50    0.24    --   40.33 -38.00 -30.00  102
  8  ω    -37.00  28.00   0.50    0.24    --   40.33  -7.00-127.00  130
  9  ω     44.00  99.00   0.50    0.24    --   40.33-138.00 -60.00  110
 10  ω     45.00  71.00   0.50    1.10    --   96.67-145.00-120.00   52
 11  ω     83.00 127.00   0.50    1.10    --   96.67-145.00-120.00   88
 12  ω     30.00 108.00   0.50    1.10    --   96.67-117.00-120.00  156
 13  ω     32.00  78.00   0.50    1.10    --   96.67 -96.00 -30.00   92
 14  ω     23.00 101.00   0.50    1.10    --   96.67 -96.00-120.00  156
 15  ω     32.00  57.00   0.50    1.10    --   96.67 -50.00-120.00   50
 16  ω     30.00  83.00   0.50    1.10    --   96.67 -68.00 -30.00  106
 17  ω     68.00  95.00   0.50    1.10    --   96.67 -77.00  90.00   54
 18  ω     40.00  66.00   0.50    1.10    --   96.67 -77.00  90.00   52
 19  ω     39.00  65.00   0.50    1.10    --   96.67 -59.00 120.00   52
 20  ω     39.00  65.00   0.50    1.10    --   96.67 -59.00  90.00   52
 21  ω     29.00  54.00   0.50    1.10    --   96.67 -59.00 -30.00   50
 22  ω     30.00  55.00   0.50    1.10    --   96.67 -50.00 -60.00   50
 23  ω     31.00  57.00   0.50    1.10    --   96.67 -50.00 -90.00   52
 24  ω     29.00  54.00   0.50    1.10    --   96.67 -59.00-120.00   50
 25  ω     30.00  56.00   0.50    1.10    --   96.67 -50.00-150.00   52
 26  ω    -67.00 -11.00   0.50    0.24    --  -40.33  77.00  90.00  112
 27  ω    -57.00  26.00   0.50    0.24    --  -40.33  50.00 -30.00  166
 28  ω     -4.00  26.00   0.50    0.24    --  -40.33  77.00  90.00   60
 29  ω    -28.00  37.00   0.50    0.24    --  -40.33   7.00  47.00  130
 30  ω    -67.00 -18.00   0.50    0.24    --  -40.33  77.00-150.00   98
 31  ω     -4.00  28.00   0.50    0.24    --  -40.33  77.00-150.00   64
 32  ω    -52.00 -25.00   0.50    1.10    --  -82.50  68.00-180.00   54
 33  ω    -47.00 -21.00   0.50    1.10    --  -82.50  42.00 -90.00   52
 34  ω    -55.00 -15.00   0.50    1.10    --  -82.50  59.00  90.00   80
 35  ω    -41.00 -15.00   0.50    1.10    --  -82.50  42.00  30.00   52
 36  ω    -45.00 -18.00   0.50    1.10    --  -82.50  42.00   0.00   54
 37  ω    -46.00 -21.00   0.50    1.10    --  -82.50  42.00 -30.00   50
 38  ω   -160.00 -51.00   0.50    1.10    --  -82.50  -7.00-127.00  218
 39  ω   -113.00 -21.00   0.50    0.24    --  -40.33  -7.00-127.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1041976000
_diffrn_orient_matrix_UB_12      -0.0084205000
_diffrn_orient_matrix_UB_13      0.0169336000
_diffrn_orient_matrix_UB_21      0.0419846000
_diffrn_orient_matrix_UB_22      0.0069605000
_diffrn_orient_matrix_UB_23      0.0921914000
_diffrn_orient_matrix_UB_31      -0.0104485000
_diffrn_orient_matrix_UB_32      0.1119639000
_diffrn_orient_matrix_UB_33      -0.0044608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22225
_diffrn_reflns_point_group_measured_fraction_full 0.673
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.197
_diffrn_reflns_theta_min         2.691
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.2487
_exptl_crystal_size_mid          0.2149
_exptl_crystal_size_min          0.1895
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 1457 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0679
_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)+(0.1371P)²+0.9245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7028
_reflns_number_total             7678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp05462k2.cif
_cod_data_source_block           sn-couala1
_cod_depositor_comments
'Adding full bibliography for 7246211--7246213.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7246212
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     @RT
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Ternary CH refined with riding coordinates:
 C39(H39), C25(H25), C53(H53), C11(H11), C57(H57)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N6(H6), N2(H2), N4(H4), C35(H35), C44(H44), C2(H2A), C49(H49),
 C19(H19), C21(H21), C33(H33), C47(H47), C7(H7), C5(H5), C17(H17), C30(H30),
 C16(H16), C45(H45), C3(H3), C31(H31)
2.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C26(H26A,H26B,H26C), C40(H40A,H40B,H40C), C12(H12A,H12B,
 H12C), C56(H56A,H56B,H56C), C42(H42A,H42B,H42C), C14(H14A,H14B,H14C), C28(H28A,
 H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.686
_oxdiff_exptl_absorpt_empirical_full_min 0.692
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
O10 O 0.3649(2) 0.5241(2) 0.48009(19) 0.0463(7) Uani 1 1 d . . . . .
O17 O 0.1385(2) 0.6287(3) 0.50810(19) 0.0490(8) Uani 1 1 d . . . . .
O24 O 0.1286(2) -0.0973(2) 0.53134(19) 0.0437(7) Uani 1 1 d . . . . .
O3 O 0.3752(2) 0.8002(2) 0.4491(2) 0.0507(8) Uani 1 1 d . . . . .
Cl3 Cl 0.1931(4) 0.8037(4) -0.0451(3) 0.248(3) Uani 1 1 d . . . . .
O25 O 0.1260(3) -0.0809(3) 0.6605(2) 0.0551(9) Uani 1 1 d . . . . .
O11 O 0.3627(3) 0.5068(3) 0.6087(2) 0.0556(8) Uani 1 1 d . . . . .
O26 O 0.1191(3) 0.2271(3) 0.6377(2) 0.0629(10) Uani 1 1 d . . . . .
O5 O 0.3947(3) 1.1256(3) 0.3503(2) 0.0668(11) Uani 1 1 d . . . . .
O12 O 0.3649(3) 0.1998(3) 0.5847(2) 0.0614(10) Uani 1 1 d . . . . .
O4 O 0.3771(3) 0.8199(3) 0.3196(2) 0.0633(10) Uani 1 1 d . . . . .
O19 O 0.1270(3) 0.3038(3) 0.4019(2) 0.0571(9) Uani 1 1 d . . . . .
O18 O 0.1395(3) 0.6102(3) 0.3793(2) 0.0600(9) Uani 1 1 d . . . . .
Cl2 Cl 0.2255(4) 0.6840(6) 0.0957(4) 0.301(4) Uani 1 1 d . . . . .
O28 O 0.1294(4) 0.1629(4) 0.9325(2) 0.0808(13) Uani 1 1 d . . . . .
N8 N 0.1100(3) 0.1035(3) 0.7237(2) 0.0475(9) Uani 1 1 d . . . . .
H8 H 0.1094 0.0412 0.7304 0.057 Uiso 1 1 calc R U . . .
O14 O 0.3504(3) 0.2678(4) 0.8785(2) 0.0753(12) Uani 1 1 d . . . . .
O20 O 0.1285(4) 0.5074(4) 0.1702(3) 0.0809(13) Uani 1 1 d . . . . .
N6 N 0.1117(3) 0.4255(3) 0.3101(2) 0.0444(8) Uani 1 1 d . . . . .
H6 H 0.1118 0.4876 0.3025 0.053 Uiso 1 1 calc R U . . .
N2 N 0.4049(3) 1.0040(3) 0.2620(2) 0.0514(9) Uani 1 1 d . . . . .
H2 H 0.4045 0.9418 0.2546 0.062 Uiso 1 1 calc R U . . .
O7 O 0.4011(4) 1.0626(4) 0.0548(2) 0.0827(13) Uani 1 1 d . . . . .
O21 O 0.1040(4) 0.3669(4) 0.1013(2) 0.0844(14) Uani 1 1 d . . . . .
O13 O 0.3464(4) 0.4094(4) 0.8113(3) 0.0841(13) Uani 1 1 d . . . . .
N4 N 0.3721(3) 0.3222(3) 0.6749(2) 0.0473(9) Uani 1 1 d . . . . .
H4 H 0.3737 0.3845 0.6815 0.057 Uiso 1 1 calc R U . . .
O15 O 0.1235(5) 0.4067(4) 0.8315(3) 0.0969(17) Uani 1 1 d . . . . .
C6 C 0.3759(3) 0.9346(4) 0.5404(3) 0.0408(9) Uani 1 1 d . . . . .
O22 O 0.1673(5) 0.1275(4) 0.2153(3) 0.0927(16) Uani 1 1 d . . . . .
N3 N 0.3679(4) 0.3887(4) 0.1676(3) 0.0698(14) Uani 1 1 d . . . . .
O2 O 0.3380(4) 1.0181(4) 0.7676(2) 0.0829(13) Uani 1 1 d . . . . .
O6 O 0.4000(4) 0.9205(4) 0.1175(2) 0.0847(14) Uani 1 1 d . . . . .
N1 N 0.3532(4) 0.9320(5) 0.7579(3) 0.0695(13) Uani 1 1 d . . . . .
C35 C 0.1222(3) 0.4288(4) 0.5285(3) 0.0411(9) Uani 1 1 d . . . . .
H35 H 0.1166 0.3619 0.5359 0.049 Uiso 1 1 calc R U . . .
C50 C 0.1236(3) 0.0680(4) 0.5842(3) 0.0403(9) Uani 1 1 d . . . . .
N7 N 0.1543(4) 0.0406(4) 0.2248(3) 0.0656(13) Uani 1 1 d . . . . .
C38 C 0.1209(3) 0.3911(4) 0.3848(3) 0.0429(10) Uani 1 1 d . . . . .
C24 C 0.3676(3) 0.2857(4) 0.6007(3) 0.0435(10) Uani 1 1 d . . . . .
C52 C 0.1180(3) 0.1394(4) 0.6515(3) 0.0437(10) Uani 1 1 d . . . . .
C15 C 0.3658(3) 0.4891(3) 0.4033(3) 0.0403(9) Uani 1 1 d . . . . .
C37 C 0.1342(3) 0.5691(4) 0.4413(3) 0.0432(10) Uani 1 1 d . . . . .
C29 C 0.1362(3) 0.5924(4) 0.5843(3) 0.0421(9) Uani 1 1 d . . . . .
C36 C 0.1251(3) 0.4639(4) 0.4535(2) 0.0397(9) Uani 1 1 d . . . . .
C23 C 0.3647(3) 0.4650(4) 0.5459(3) 0.0422(10) Uani 1 1 d . . . . .
O27 O 0.1250(4) 0.0194(4) 0.8705(2) 0.0885(15) Uani 1 1 d . . . . .
C10 C 0.3955(3) 1.0392(4) 0.3351(3) 0.0454(10) Uani 1 1 d . . . . .
C48 C 0.1345(3) 0.0400(4) 0.4438(3) 0.0404(10) Uani 1 1 d . . . . .
O8 O 0.3505(6) 0.3045(4) 0.1526(3) 0.110(2) Uani 1 1 d . . . . .
N5 N 0.1284(4) 0.4931(4) 0.8192(3) 0.0723(14) Uani 1 1 d . . . . .
C39 C 0.1014(3) 0.3605(4) 0.2402(3) 0.0463(10) Uani 1 1 d . . . . .
H39 H 0.1542 0.3121 0.2509 0.056 Uiso 1 1 calc R U . . .
C44 C 0.1381(3) -0.1279(4) 0.3957(3) 0.0478(11) Uani 1 1 d . . . . .
H44 H 0.1364 -0.1946 0.4060 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1276(3) 0.4933(3) 0.5967(3) 0.0408(9) Uani 1 1 d . . . . .
O9 O 0.3817(5) 0.4491(5) 0.1183(3) 0.111(2) Uani 1 1 d . . . . .
C20 C 0.3689(3) 0.3891(4) 0.3901(3) 0.0415(10) Uani 1 1 d . . . . .
C2 C 0.3643(4) 0.7666(4) 0.5848(3) 0.0561(12) Uani 1 1 d . . . . .
H2A H 0.3633 0.7000 0.5736 0.067 Uiso 1 1 calc R U . . .
C49 C 0.1289(3) 0.1032(4) 0.5101(3) 0.0424(9) Uani 1 1 d . . . . .
H49 H 0.1289 0.1704 0.5021 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3698(4) 0.3558(4) 0.3120(3) 0.0479(10) Uani 1 1 d . . . . .
H19 H 0.3723 0.2894 0.3010 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3744(4) 0.2590(4) 0.7454(3) 0.0488(11) Uani 1 1 d . . . . .
H25 H 0.3227 0.2097 0.7320 0.059 Uiso 1 1 calc R U . . .
C54 C 0.0011(4) 0.2133(5) 0.7812(3) 0.0578(12) Uani 1 1 d . . . . .
H54A H -0.0140 0.2473 0.7301 0.087 Uiso 1 1 calc R U . . .
H54B H 0.0001 0.2585 0.8248 0.087 Uiso 1 1 calc R U . . .
H54C H -0.0467 0.1630 0.7820 0.087 Uiso 1 1 calc R U . . .
C22 C 0.3682(3) 0.3600(4) 0.5338(3) 0.0415(10) Uani 1 1 d . . . . .
C21 C 0.3702(3) 0.3246(4) 0.4581(2) 0.0420(9) Uani 1 1 d . . . . .
H21 H 0.3725 0.2575 0.4502 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3879(3) 0.9655(4) 0.4002(3) 0.0429(9) Uani 1 1 d . . . . .
C53 C 0.1022(4) 0.1677(4) 0.7917(3) 0.0472(10) Uani 1 1 d . . . . .
H53 H 0.1517 0.2193 0.7965 0.057 Uiso 1 1 calc R U . . .
C33 C 0.1257(3) 0.4604(4) 0.6751(3) 0.0479(10) Uani 1 1 d . . . . .
H33 H 0.1194 0.3941 0.6852 0.057 Uiso 1 1 calc R U . . .
C46 C 0.1467(3) 0.0060(4) 0.3067(3) 0.0485(11) Uani 1 1 d . . . . .
C47 C 0.1411(3) 0.0734(4) 0.3656(3) 0.0471(10) Uani 1 1 d . . . . .
H47 H 0.1416 0.1398 0.3544 0.056 Uiso 1 1 calc R U . . .
C51 C 0.1254(3) -0.0378(4) 0.5981(3) 0.0408(9) Uani 1 1 d . . . . .
C7 C 0.3854(3) 0.9987(3) 0.4747(3) 0.0418(9) Uani 1 1 d . . . . .
H7 H 0.3899 1.0656 0.4843 0.050 Uiso 1 1 calc R U . . .
O23 O 0.1568(6) -0.0180(5) 0.1724(3) 0.113(2) Uani 1 1 d . . . . .
C9 C 0.3808(3) 0.8599(4) 0.3842(3) 0.0463(10) Uani 1 1 d . . . . .
C1 C 0.3720(3) 0.8347(4) 0.5251(3) 0.0444(10) Uani 1 1 d . . . . .
C18 C 0.3670(3) 0.4242(4) 0.2514(3) 0.0498(11) Uani 1 1 d . . . . .
C41 C 0.1131(4) 0.4217(5) 0.1673(3) 0.0537(12) Uani 1 1 d . . . . .
C26 C 0.4728(4) 0.2081(5) 0.7710(3) 0.0582(12) Uani 1 1 d . . . . .
H26A H 0.5230 0.2560 0.7880 0.087 Uiso 1 1 calc R U . . .
H26B H 0.4869 0.1718 0.7258 0.087 Uiso 1 1 calc R U . . .
H26C H 0.4704 0.1644 0.8153 0.087 Uiso 1 1 calc R U . . .
C55 C 0.1207(4) 0.1062(5) 0.8688(3) 0.0557(12) Uani 1 1 d . . . . .
C27 C 0.3551(4) 0.3212(5) 0.8140(3) 0.0562(13) Uani 1 1 d . . . . .
C40 C 0.0047(4) 0.3073(4) 0.2230(3) 0.0566(12) Uani 1 1 d . . . . .
H40A H 0.0000 0.2662 0.2684 0.085 Uiso 1 1 calc R U . . .
H40B H 0.0003 0.2680 0.1750 0.085 Uiso 1 1 calc R U . . .
H40C H -0.0479 0.3539 0.2145 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3695(3) 0.9676(4) 0.6181(3) 0.0449(10) Uani 1 1 d . . . . .
H5 H 0.3712 1.0339 0.6303 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1330(4) 0.5267(4) 0.7367(3) 0.0503(11) Uani 1 1 d . . . . .
C4 C 0.3606(3) 0.8990(4) 0.6757(3) 0.0509(11) Uani 1 1 d . . . . .
C17 C 0.3640(4) 0.5225(4) 0.2646(3) 0.0524(11) Uani 1 1 d . . . . .
H17 H 0.3628 0.5659 0.2218 0.063 Uiso 1 1 calc R U . . .
C30 C 0.1434(4) 0.6598(4) 0.6459(3) 0.0502(11) Uani 1 1 d . . . . .
H30 H 0.1484 0.7262 0.6357 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4037(4) 1.0064(5) 0.1192(3) 0.0568(12) Uani 1 1 d . . . . .
C43 C 0.1339(3) -0.0607(3) 0.4560(3) 0.0404(9) Uani 1 1 d . . . . .
C11 C 0.4158(4) 1.0680(4) 0.1951(3) 0.0544(12) Uani 1 1 d . . . . .
H11 H 0.3637 1.1172 0.1876 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3629(4) 0.5576(4) 0.3421(3) 0.0507(11) Uani 1 1 d . . . . .
H16 H 0.3602 0.6242 0.3524 0.061 Uiso 1 1 calc R U . . .
C45 C 0.1448(3) -0.0936(4) 0.3193(3) 0.0505(11) Uani 1 1 d . . . . .
H45 H 0.1479 -0.1369 0.2772 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3430(7) 0.6723(7) -0.0075(6) 0.319(4) Uani 1 1 d . . . . .
O1 O 0.3589(7) 0.8721(5) 0.8108(3) 0.136(3) Uani 1 1 d . . . . .
C3 C 0.3582(4) 0.7996(4) 0.6604(3) 0.0559(12) Uani 1 1 d . . . . .
H3 H 0.3524 0.7556 0.7014 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5134(5) 1.1192(5) 0.2107(3) 0.0721(17) Uani 1 1 d . . . . .
H12A H 0.5266 1.1457 0.2649 0.108 Uiso 1 1 calc R U . . .
H12B H 0.5119 1.1712 0.1720 0.108 Uiso 1 1 calc R U . . .
H12C H 0.5638 1.0735 0.2052 0.108 Uiso 1 1 calc R U . . .
C31 C 0.1427(4) 0.6261(4) 0.7239(3) 0.0561(12) Uani 1 1 d . . . . .
H31 H 0.1487 0.6697 0.7672 0.067 Uiso 1 1 calc R U . . .
O16 O 0.1328(8) 0.5522(5) 0.8713(3) 0.161(4) Uani 1 1 d . . . . .
C56 C 0.1373(7) 0.1161(8) 1.0117(3) 0.102(3) Uani 1 1 d . . . . .
H56A H 0.1307 0.0467 1.0045 0.153 Uiso 1 1 calc R U . . .
H56B H 0.0864 0.1401 1.0374 0.153 Uiso 1 1 calc R U . . .
H56C H 0.2000 0.1307 1.0452 0.153 Uiso 1 1 calc R U . . .
C42 C 0.1078(7) 0.4160(8) 0.0255(4) 0.103(3) Uani 1 1 d . . . . .
H42A H 0.0469 0.4490 0.0057 0.154 Uiso 1 1 calc R U . . .
H42B H 0.1189 0.3689 -0.0140 0.154 Uiso 1 1 calc R U . . .
H42C H 0.1602 0.4628 0.0346 0.154 Uiso 1 1 calc R U . . .
C14 C 0.3942(7) 1.0124(8) -0.0228(4) 0.099(3) Uani 1 1 d . . . . .
H14A H 0.3945 1.0596 -0.0651 0.149 Uiso 1 1 calc R U . . .
H14B H 0.3346 0.9754 -0.0348 0.149 Uiso 1 1 calc R U . . .
H14C H 0.4491 0.9692 -0.0195 0.149 Uiso 1 1 calc R U . . .
C28 C 0.3416(7) 0.3176(8) 0.9530(4) 0.102(3) Uani 1 1 d . . . . .
H28A H 0.2736 0.3237 0.9553 0.154 Uiso 1 1 calc R U . . .
H28B H 0.3703 0.3814 0.9539 0.154 Uiso 1 1 calc R U . . .
H28C H 0.3749 0.2807 0.9990 0.154 Uiso 1 1 calc R U . . .
C57 C 0.2714(11) 0.7474(9) 0.0277(10) 0.170(6) Uani 1 1 d . . . . .
H57 H 0.3135 0.7980 0.0579 0.204 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O10 C15 123.4(4) . . ?
C37 O17 C29 122.5(4) . . ?
C43 O24 C51 122.9(4) . . ?
C1 O3 C9 123.3(4) . . ?
C55 O28 C56 117.5(6) . . ?
C52 N8 H8 119.3 . . ?
C52 N8 C53 121.4(4) . . ?
C53 N8 H8 119.3 . . ?
C27 O14 C28 118.3(6) . . ?
C38 N6 H6 119.3 . . ?
C38 N6 C39 121.4(4) . . ?
C39 N6 H6 119.3 . . ?
C10 N2 H2 119.0 . . ?
C10 N2 C11 122.0(4) . . ?
C11 N2 H2 119.0 . . ?
C13 O7 C14 116.2(6) . . ?
C41 O21 C42 117.1(6) . . ?
C24 N4 H4 119.2 . . ?
C24 N4 C25 121.6(4) . . ?
C25 N4 H4 119.2 . . ?
C1 C6 C7 117.8(4) . . ?
C1 C6 C5 118.8(4) . . ?
C5 C6 C7 123.4(4) . . ?
O8 N3 O9 124.6(6) . . ?
O8 N3 C18 118.2(5) . . ?
O9 N3 C18 117.0(6) . . ?
O2 N1 C4 118.1(5) . . ?
O1 N1 O2 123.4(6) . . ?
O1 N1 C4 118.4(6) . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 121.0(4) . . ?
C34 C35 H35 119.5 . . ?
C49 C50 C52 118.7(4) . . ?
C49 C50 C51 119.8(4) . . ?
C51 C50 C52 121.5(4) . . ?
O22 N7 C46 118.4(5) . . ?
O23 N7 O22 122.1(5) . . ?
O23 N7 C46 119.1(5) . . ?
O19 C38 N6 123.9(5) . . ?
O19 C38 C36 118.2(4) . . ?
N6 C38 C36 117.9(4) . . ?
O12 C24 N4 124.6(4) . . ?
O12 C24 C22 119.7(4) . . ?
N4 C24 C22 115.7(4) . . ?
O26 C52 N8 122.7(4) . . ?
O26 C52 C50 119.3(4) . . ?
N8 C52 C50 117.9(4) . . ?
O10 C15 C20 119.9(4) . . ?
O10 C15 C16 116.9(4) . . ?
C16 C15 C20 123.2(4) . . ?
O17 C37 C36 117.3(4) . . ?
O18 C37 O17 115.4(4) . . ?
O18 C37 C36 127.3(5) . . ?
O17 C29 C34 120.8(4) . . ?
C30 C29 O17 116.4(4) . . ?
C30 C29 C34 122.8(4) . . ?
C35 C36 C38 117.9(4) . . ?
C35 C36 C37 119.9(4) . . ?
C37 C36 C38 122.2(4) . . ?
O10 C23 C22 117.8(4) . . ?
O11 C23 O10 115.4(4) . . ?
O11 C23 C22 126.8(4) . . ?
O5 C10 N2 123.3(5) . . ?
O5 C10 C8 119.7(4) . . ?
N2 C10 C8 117.0(4) . . ?
C47 C48 C49 123.7(4) . . ?
C43 C48 C49 118.9(4) . . ?
C43 C48 C47 117.5(4) . . ?
O15 N5 C32 118.9(5) . . ?
O16 N5 O15 122.7(5) . . ?
O16 N5 C32 118.3(6) . . ?
N6 C39 H39 108.6 . . ?
N6 C39 C41 107.6(4) . . ?
N6 C39 C40 112.8(4) . . ?
C41 C39 H39 108.6 . . ?
C40 C39 H39 108.6 . . ?
C40 C39 C41 110.5(4) . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.3(5) . . ?
C45 C44 H44 120.9 . . ?
C29 C34 C35 118.5(4) . . ?
C29 C34 C33 118.5(4) . . ?
C33 C34 C35 123.0(4) . . ?
C15 C20 C19 118.7(4) . . ?
C15 C20 C21 118.3(4) . . ?
C19 C20 C21 123.0(5) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C3 C2 C1 118.4(5) . . ?
C50 C49 C48 121.7(4) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C20 C19 H19 121.0 . . ?
C18 C19 C20 118.0(5) . . ?
C18 C19 H19 121.0 . . ?
N4 C25 H25 109.2 . . ?
N4 C25 C26 111.7(4) . . ?
N4 C25 C27 107.9(4) . . ?
C26 C25 H25 109.2 . . ?
C27 C25 H25 109.2 . . ?
C27 C25 C26 109.6(4) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
C23 C22 C24 123.7(4) . . ?
C21 C22 C24 117.0(4) . . ?
C21 C22 C23 119.2(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 119.3 . . ?
C7 C8 C10 118.0(4) . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 C10 122.6(4) . . ?
N8 C53 C54 111.8(4) . . ?
N8 C53 H53 109.6 . . ?
N8 C53 C55 107.7(4) . . ?
C54 C53 H53 109.6 . . ?
C55 C53 C54 108.6(4) . . ?
C55 C53 H53 109.6 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.0(5) . . ?
C32 C33 H33 120.5 . . ?
C47 C46 N7 118.8(5) . . ?
C47 C46 C45 123.4(4) . . ?
C45 C46 N7 117.8(5) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 C48 118.6(5) . . ?
C46 C47 H47 120.7 . . ?
O24 C51 C50 116.9(4) . . ?
O25 C51 O24 114.7(4) . . ?
O25 C51 C50 128.4(4) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.3(4) . . ?
C8 C7 H7 118.9 . . ?
O3 C9 C8 116.9(4) . . ?
O4 C9 O3 116.2(5) . . ?
O4 C9 C8 126.8(5) . . ?
O3 C1 C6 120.2(4) . . ?
O3 C1 C2 117.5(4) . . ?
C2 C1 C6 122.2(5) . . ?
C19 C18 N3 118.1(5) . . ?
C17 C18 N3 118.8(5) . . ?
C17 C18 C19 123.2(5) . . ?
O20 C41 O21 125.4(5) . . ?
O20 C41 C39 123.9(5) . . ?
O21 C41 C39 110.6(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O28 C55 C53 109.8(5) . . ?
O27 C55 O28 125.3(5) . . ?
O27 C55 C53 125.0(5) . . ?
O14 C27 C25 111.2(5) . . ?
O13 C27 O14 124.1(5) . . ?
O13 C27 C25 124.6(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C6 C5 H5 121.1 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 H5 121.1 . . ?
C33 C32 N5 119.5(5) . . ?
C33 C32 C31 122.1(5) . . ?
C31 C32 N5 118.4(5) . . ?
C5 C4 N1 118.9(5) . . ?
C5 C4 C3 123.1(5) . . ?
C3 C4 N1 118.1(5) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.1(5) . . ?
C31 C30 H30 120.9 . . ?
O7 C13 C11 110.1(5) . . ?
O6 C13 O7 124.7(5) . . ?
O6 C13 C11 125.2(5) . . ?
O24 C43 C48 119.9(4) . . ?
O24 C43 C44 116.8(4) . . ?
C44 C43 C48 123.3(4) . . ?
N2 C11 C13 107.6(4) . . ?
N2 C11 H11 108.8 . . ?
N2 C11 C12 112.3(4) . . ?
C13 C11 H11 108.8 . . ?
C12 C11 C13 110.4(4) . . ?
C12 C11 H11 108.8 . . ?
C15 C16 C17 117.0(5) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 H16 121.5 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.9(5) . . ?
C46 C45 H45 120.6 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C31 C30 119.4(5) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
O28 C56 H56A 109.5 . . ?
O28 C56 H56B 109.5 . . ?
O28 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O21 C42 H42A 109.5 . . ?
O21 C42 H42B 109.5 . . ?
O21 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
O7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O14 C28 H28A 109.5 . . ?
O14 C28 H28B 109.5 . . ?
O14 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl3 C57 Cl2 117.5(10) . . ?
Cl3 C57 H57 106.7 . . ?
Cl2 C57 H57 106.7 . . ?
Cl1 C57 Cl3 112.9(11) . . ?
Cl1 C57 Cl2 105.6(8) . . ?
Cl1 C57 H57 106.7 . . ?
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
O10 C15 1.376(5) . ?
O10 C23 1.369(6) . ?
O17 C37 1.377(6) . ?
O17 C29 1.378(5) . ?
O24 C51 1.393(6) . ?
O24 C43 1.374(5) . ?
O3 C9 1.375(6) . ?
O3 C1 1.369(6) . ?
Cl3 C57 1.654(12) . ?
O25 C51 1.199(6) . ?
O11 C23 1.203(5) . ?
O26 C52 1.224(7) . ?
O5 C10 1.211(7) . ?
O12 C24 1.206(6) . ?
O4 C9 1.205(6) . ?
O19 C38 1.228(6) . ?
O18 C37 1.196(6) . ?
Cl2 C57 1.661(15) . ?
O28 C55 1.307(7) . ?
O28 C56 1.457(7) . ?
N8 H8 0.8600 . ?
N8 C52 1.332(6) . ?
N8 C53 1.461(6) . ?
O14 C27 1.318(7) . ?
O14 C28 1.450(7) . ?
O20 C41 1.192(8) . ?
N6 H6 0.8600 . ?
N6 C38 1.321(6) . ?
N6 C39 1.455(6) . ?
N2 H2 0.8600 . ?
N2 C10 1.348(6) . ?
N2 C11 1.455(6) . ?
O7 C13 1.320(7) . ?
O7 C14 1.457(8) . ?
O21 C41 1.321(7) . ?
O21 C42 1.449(8) . ?
O13 C27 1.214(8) . ?
N4 H4 0.8600 . ?
N4 C24 1.331(6) . ?
N4 C25 1.459(6) . ?
O15 N5 1.205(8) . ?
C6 C7 1.435(6) . ?
C6 C1 1.391(7) . ?
C6 C5 1.399(6) . ?
O22 N7 1.220(8) . ?
N3 O8 1.194(8) . ?
N3 O9 1.213(7) . ?
N3 C18 1.488(6) . ?
O2 N1 1.214(8) . ?
O6 C13 1.178(8) . ?
N1 C4 1.474(7) . ?
N1 O1 1.199(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.356(6) . ?
C35 C34 1.434(6) . ?
C50 C52 1.507(6) . ?
C50 C49 1.349(6) . ?
C50 C51 1.467(7) . ?
N7 C46 1.477(6) . ?
N7 O23 1.196(7) . ?
C38 C36 1.515(6) . ?
C24 C22 1.516(6) . ?
C15 C20 1.389(7) . ?
C15 C16 1.385(7) . ?
C37 C36 1.464(7) . ?
C29 C34 1.382(7) . ?
C29 C30 1.374(7) . ?
C23 C22 1.453(7) . ?
O27 C55 1.190(8) . ?
C10 C8 1.506(7) . ?
C48 C49 1.424(6) . ?
C48 C47 1.408(6) . ?
C48 C43 1.395(7) . ?
N5 C32 1.471(6) . ?
N5 O16 1.184(7) . ?
C39 H39 0.9800 . ?
C39 C41 1.519(6) . ?
C39 C40 1.508(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.377(7) . ?
C44 C45 1.386(7) . ?
C34 C33 1.395(6) . ?
C20 C19 1.390(6) . ?
C20 C21 1.438(6) . ?
C2 H2A 0.9300 . ?
C2 C1 1.388(7) . ?
C2 C3 1.365(8) . ?
C49 H49 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.377(7) . ?
C25 H25 0.9800 . ?
C25 C26 1.521(7) . ?
C25 C27 1.499(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C53 1.520(7) . ?
C22 C21 1.365(6) . ?
C21 H21 0.9300 . ?
C8 C7 1.337(6) . ?
C8 C9 1.471(7) . ?
C53 H53 0.9800 . ?
C53 C55 1.519(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.363(7) . ?
C46 C47 1.366(7) . ?
C46 C45 1.380(8) . ?
C47 H47 0.9300 . ?
C7 H7 0.9300 . ?
C18 C17 1.367(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.370(7) . ?
C32 C31 1.388(8) . ?
C4 C3 1.384(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(7) . ?
C13 C11 1.509(7) . ?
C11 H11 0.9800 . ?
C11 C12 1.506(8) . ?
C16 H16 0.9300 . ?
C45 H45 0.9300 . ?
Cl1 C57 1.624(19) . ?
C3 H3 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C31 H31 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C57 H57 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
O10 C15 C20 C19 -179.9(4) . . . . ?
O10 C15 C20 C21 0.6(6) . . . . ?
O10 C15 C16 C17 179.8(4) . . . . ?
O10 C23 C22 C24 -179.5(3) . . . . ?
O10 C23 C22 C21 -0.8(6) . . . . ?
O17 C37 C36 C35 -0.6(6) . . . . ?
O17 C37 C36 C38 -179.3(3) . . . . ?
O17 C29 C34 C35 0.7(6) . . . . ?
O17 C29 C34 C33 180.0(4) . . . . ?
O17 C29 C30 C31 -179.1(4) . . . . ?
O11 C23 C22 C24 1.5(7) . . . . ?
O11 C23 C22 C21 -179.9(4) . . . . ?
O5 C10 C8 C7 -3.2(7) . . . . ?
O5 C10 C8 C9 175.2(5) . . . . ?
O12 C24 C22 C23 175.7(5) . . . . ?
O12 C24 C22 C21 -3.0(7) . . . . ?
O19 C38 C36 C35 -8.7(6) . . . . ?
O19 C38 C36 C37 170.0(4) . . . . ?
O18 C37 C36 C35 178.5(4) . . . . ?
O18 C37 C36 C38 -0.2(7) . . . . ?
N8 C53 C55 O28 170.3(4) . . . . ?
N8 C53 C55 O27 -10.7(8) . . . . ?
N6 C38 C36 C35 171.9(4) . . . . ?
N6 C38 C36 C37 -9.4(6) . . . . ?
N6 C39 C41 O20 0.3(7) . . . . ?
N6 C39 C41 O21 -179.6(4) . . . . ?
N2 C10 C8 C7 175.4(4) . . . . ?
N2 C10 C8 C9 -6.2(6) . . . . ?
O7 C13 C11 N2 172.5(4) . . . . ?
O7 C13 C11 C12 -64.7(6) . . . . ?
N4 C24 C22 C23 -5.6(6) . . . . ?
N4 C24 C22 C21 175.7(4) . . . . ?
N4 C25 C27 O14 176.3(4) . . . . ?
N4 C25 C27 O13 -4.7(8) . . . . ?
O15 N5 C32 C33 4.0(9) . . . . ?
O15 N5 C32 C31 -177.4(7) . . . . ?
C6 C5 C4 N1 -179.7(4) . . . . ?
C6 C5 C4 C3 0.3(7) . . . . ?
O22 N7 C46 C47 8.8(8) . . . . ?
O22 N7 C46 C45 -171.8(6) . . . . ?
N3 C18 C17 C16 179.8(4) . . . . ?
O2 N1 C4 C5 12.6(8) . . . . ?
O2 N1 C4 C3 -167.3(6) . . . . ?
O6 C13 C11 N2 -9.7(8) . . . . ?
O6 C13 C11 C12 113.1(7) . . . . ?
N1 C4 C3 C2 179.6(4) . . . . ?
C35 C34 C33 C32 178.8(4) . . . . ?
N7 C46 C47 C48 -179.6(4) . . . . ?
N7 C46 C45 C44 179.7(4) . . . . ?
C38 N6 C39 C41 -168.8(4) . . . . ?
C38 N6 C39 C40 69.0(5) . . . . ?
C24 N4 C25 C26 72.8(6) . . . . ?
C24 N4 C25 C27 -166.6(4) . . . . ?
C24 C22 C21 C20 178.7(4) . . . . ?
C52 N8 C53 C54 75.2(6) . . . . ?
C52 N8 C53 C55 -165.6(4) . . . . ?
C52 C50 C49 C48 179.9(4) . . . . ?
C52 C50 C51 O24 178.7(3) . . . . ?
C52 C50 C51 O25 -2.5(7) . . . . ?
C15 O10 C23 O11 -179.2(4) . . . . ?
C15 O10 C23 C22 1.7(6) . . . . ?
C15 C20 C19 C18 -0.4(7) . . . . ?
C15 C20 C21 C22 0.2(6) . . . . ?
C37 O17 C29 C34 -1.2(6) . . . . ?
C37 O17 C29 C30 178.5(4) . . . . ?
C29 O17 C37 O18 -178.1(4) . . . . ?
C29 O17 C37 C36 1.1(6) . . . . ?
C29 C34 C33 C32 -0.5(7) . . . . ?
C29 C30 C31 C32 -1.3(8) . . . . ?
C36 C35 C34 C29 -0.2(6) . . . . ?
C36 C35 C34 C33 -179.4(4) . . . . ?
C23 O10 C15 C20 -1.6(6) . . . . ?
C23 O10 C15 C16 178.1(4) . . . . ?
C23 C22 C21 C20 0.0(6) . . . . ?
C10 N2 C11 C13 -168.7(4) . . . . ?
C10 N2 C11 C12 69.6(6) . . . . ?
C10 C8 C7 C6 178.5(4) . . . . ?
C10 C8 C9 O3 179.5(4) . . . . ?
C10 C8 C9 O4 -2.4(8) . . . . ?
O8 N3 C18 C19 15.4(9) . . . . ?
O8 N3 C18 C17 -165.0(7) . . . . ?
N5 C32 C31 C30 -177.5(5) . . . . ?
C39 N6 C38 O19 4.2(7) . . . . ?
C39 N6 C38 C36 -176.4(4) . . . . ?
C34 C35 C36 C38 178.9(4) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C34 C29 C30 C31 0.7(7) . . . . ?
C34 C33 C32 N5 178.3(4) . . . . ?
C34 C33 C32 C31 -0.2(8) . . . . ?
O9 N3 C18 C19 -168.1(6) . . . . ?
O9 N3 C18 C17 11.5(8) . . . . ?
C20 C15 C16 C17 -0.5(7) . . . . ?
C20 C19 C18 N3 -180.0(4) . . . . ?
C20 C19 C18 C17 0.5(8) . . . . ?
C49 C50 C52 O26 -0.5(7) . . . . ?
C49 C50 C52 N8 178.1(4) . . . . ?
C49 C50 C51 O24 -2.6(6) . . . . ?
C49 C50 C51 O25 176.2(4) . . . . ?
C49 C48 C47 C46 179.6(4) . . . . ?
C49 C48 C43 O24 -0.5(6) . . . . ?
C49 C48 C43 C44 179.4(4) . . . . ?
C19 C20 C21 C22 -179.3(4) . . . . ?
C19 C18 C17 C16 -0.6(8) . . . . ?
C25 N4 C24 O12 0.1(8) . . . . ?
C25 N4 C24 C22 -178.5(4) . . . . ?
C54 C53 C55 O28 -68.5(6) . . . . ?
C54 C53 C55 O27 110.5(7) . . . . ?
C21 C20 C19 C18 179.1(4) . . . . ?
C53 N8 C52 O26 -0.2(7) . . . . ?
C53 N8 C52 C50 -178.8(4) . . . . ?
C33 C32 C31 C30 1.1(8) . . . . ?
C47 C48 C49 C50 -179.4(4) . . . . ?
C47 C48 C43 O24 179.3(3) . . . . ?
C47 C48 C43 C44 -0.8(7) . . . . ?
C47 C46 C45 C44 -0.9(8) . . . . ?
C51 O24 C43 C48 -1.1(6) . . . . ?
C51 O24 C43 C44 179.0(4) . . . . ?
C51 C50 C52 O26 178.2(5) . . . . ?
C51 C50 C52 N8 -3.1(6) . . . . ?
C51 C50 C49 C48 1.1(6) . . . . ?
C7 C6 C1 O3 -1.3(6) . . . . ?
C7 C6 C1 C2 179.1(4) . . . . ?
C7 C6 C5 C4 180.0(4) . . . . ?
C7 C8 C9 O3 -2.2(6) . . . . ?
C7 C8 C9 O4 176.0(4) . . . . ?
O23 N7 C46 C47 -178.1(6) . . . . ?
O23 N7 C46 C45 1.3(8) . . . . ?
C9 O3 C1 C6 -1.0(6) . . . . ?
C9 O3 C1 C2 178.7(4) . . . . ?
C9 C8 C7 C6 0.0(6) . . . . ?
C1 O3 C9 O4 -175.7(4) . . . . ?
C1 O3 C9 C8 2.7(6) . . . . ?
C1 C6 C7 C8 1.7(6) . . . . ?
C1 C6 C5 C4 0.7(6) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C18 C17 C16 C15 0.6(7) . . . . ?
C26 C25 C27 O14 -61.8(6) . . . . ?
C26 C25 C27 O13 117.2(7) . . . . ?
C40 C39 C41 O20 123.9(6) . . . . ?
C40 C39 C41 O21 -56.0(6) . . . . ?
C5 C6 C7 C8 -177.6(4) . . . . ?
C5 C6 C1 O3 178.1(3) . . . . ?
C5 C6 C1 C2 -1.6(7) . . . . ?
C5 C4 C3 C2 -0.3(8) . . . . ?
C30 C29 C34 C35 -179.0(4) . . . . ?
C30 C29 C34 C33 0.2(7) . . . . ?
C43 O24 C51 O25 -176.3(4) . . . . ?
C43 O24 C51 C50 2.6(5) . . . . ?
C43 C48 C49 C50 0.4(6) . . . . ?
C43 C48 C47 C46 -0.2(6) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C11 N2 C10 O5 0.5(8) . . . . ?
C11 N2 C10 C8 -178.1(4) . . . . ?
C16 C15 C20 C19 0.4(7) . . . . ?
C16 C15 C20 C21 -179.1(4) . . . . ?
C45 C44 C43 O24 -179.2(4) . . . . ?
C45 C44 C43 C48 1.0(7) . . . . ?
C45 C46 C47 C48 1.0(7) . . . . ?
O1 N1 C4 C5 -169.9(6) . . . . ?
O1 N1 C4 C3 10.1(9) . . . . ?
C3 C2 C1 O3 -178.2(4) . . . . ?
C3 C2 C1 C6 1.5(7) . . . . ?
O16 N5 C32 C33 -178.4(8) . . . . ?
O16 N5 C32 C31 0.3(10) . . . . ?
C56 O28 C55 O27 -5.2(10) . . . . ?
C56 O28 C55 C53 173.8(5) . . . . ?
C42 O21 C41 O20 -3.4(10) . . . . ?
C42 O21 C41 C39 176.5(5) . . . . ?
C14 O7 C13 O6 -0.7(10) . . . . ?
C14 O7 C13 C11 177.2(5) . . . . ?
C28 O14 C27 O13 -4.8(10) . . . . ?
C28 O14 C27 C25 174.1(5) . . . . ?
