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#$Date: 2022-03-29 12:00:36 +0300 (Tue, 29 Mar 2022) $
#$Revision: 274086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104932.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_8104932
loop_
_publ_author_name
'Zhang, Ling'
'Wu, Wei-Na'
'Wang, Yuan'
_publ_section_title
;
 Crystal structure of
 (E)-2-(4-ethoxycarbonyl-3,5-dimethyl-2-(pyrrole-2-ylmethyleneamino)-3′,6′-dihydroxylspiro[isoindoline-1,9′-xanthen]-3-one-methanol
 (1/1), C31H29N3O7
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              239
_journal_page_last               241
_journal_paper_doi               10.1515/ncrs-2020-0479
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C31 H29 N3 O7'
_chemical_formula_weight         555.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.586(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6280(14)
_cell_length_b                   14.4801(15)
_cell_length_c                   14.4962(15)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.88
_cell_measurement_theta_min      2.21
_cell_volume                     2835.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.507
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0532
_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)+(0.0735P)²+0.8712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3243
_reflns_number_total             4998
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0479_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104932
_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_min   0.982
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.26715(13) 0.98351(13) 0.25689(15) 0.0582(6) Uani 1 1 d . . . . .
H1A H 0.2635 1.0400 0.2579 0.087 Uiso 1 1 calc R U . . .
O2 O 0.58059(13) 1.05719(12) 0.16896(13) 0.0490(5) Uani 1 1 d . . . . .
O3 O 0.82119(14) 1.16596(14) -0.01283(15) 0.0655(6) Uani 1 1 d . . . . .
H3A H 0.8197 1.2118 0.0201 0.098 Uiso 1 1 calc R U . . .
O4 O 0.75502(13) 0.66803(12) 0.23700(13) 0.0519(5) Uani 1 1 d . . . . .
O5 O 0.81359(18) 1.18234(15) 0.59881(14) 0.0718(6) Uani 1 1 d . . . . .
O6 O 0.92263(14) 1.08467(14) 0.67519(13) 0.0580(5) Uani 1 1 d . . . . .
O7 O 0.87706(19) 0.71644(17) 0.40776(17) 0.0868(8) Uani 1 1 d . . . . .
H7 H 0.8352 0.7166 0.3616 0.130 Uiso 1 1 calc R U . . .
N1 N 0.69167(15) 0.81353(14) 0.20560(14) 0.0404(5) Uani 1 1 d . . . . .
N2 N 0.74240(15) 0.84540(15) 0.28790(14) 0.0418(5) Uani 1 1 d . . . . .
N3 N 0.84983(15) 0.90521(15) 0.45562(15) 0.0467(6) Uani 1 1 d . . . . .
H3B H 0.8660 0.8501 0.4415 0.056 Uiso 1 1 calc R U . . .
C1 C 0.52975(18) 0.89678(17) 0.16787(17) 0.0392(6) Uani 1 1 d . . . . .
C2 C 0.45502(19) 0.83537(18) 0.18452(18) 0.0444(6) Uani 1 1 d . . . . .
H2B H 0.4639 0.7726 0.1749 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3691(2) 0.86475(18) 0.21461(19) 0.0475(7) Uani 1 1 d . . . . .
H3C H 0.3208 0.8222 0.2256 0.057 Uiso 1 1 calc R U . . .
C4 C 0.35419(19) 0.95820(18) 0.22859(19) 0.0450(6) Uani 1 1 d . . . . .
C5 C 0.42640(18) 1.02091(18) 0.21295(19) 0.0448(6) Uani 1 1 d . . . . .
H5A H 0.4173 1.0836 0.2227 0.054 Uiso 1 1 calc R U . . .
C6 C 0.51225(18) 0.98938(17) 0.18272(17) 0.0407(6) Uani 1 1 d . . . . .
C7 C 0.65272(18) 1.03525(18) 0.11317(18) 0.0434(6) Uani 1 1 d . . . . .
C8 C 0.70113(19) 1.11044(19) 0.08124(19) 0.0492(7) Uani 1 1 d . . . . .
H8A H 0.6860 1.1701 0.0985 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7723(2) 1.0952(2) 0.0233(2) 0.0508(7) Uani 1 1 d . . . . .
C10 C 0.7938(2) 1.0065(2) -0.0013(2) 0.0566(8) Uani 1 1 d . . . . .
H10A H 0.8407 0.9962 -0.0413 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7462(2) 0.9326(2) 0.03304(19) 0.0514(7) Uani 1 1 d . . . . .
H11A H 0.7624 0.8730 0.0166 0.062 Uiso 1 1 calc R U . . .
C12 C 0.67460(18) 0.94551(17) 0.09177(18) 0.0417(6) Uani 1 1 d . . . . .
C13 C 0.62352(18) 0.86478(17) 0.13207(17) 0.0403(6) Uani 1 1 d . . . . .
C14 C 0.60028(18) 0.78607(18) 0.06299(18) 0.0422(6) Uani 1 1 d . . . . .
C15 C 0.5398(2) 0.7887(2) -0.0207(2) 0.0591(8) Uani 1 1 d . . . . .
H15A H 0.5114 0.8437 -0.0442 0.071 Uiso 1 1 calc R U . . .
C16 C 0.5229(2) 0.7069(3) -0.0687(2) 0.0721(10) Uani 1 1 d . . . . .
H16A H 0.4819 0.7071 -0.1253 0.087 Uiso 1 1 calc R U . . .
C17 C 0.5647(2) 0.6248(2) -0.0353(2) 0.0671(9) Uani 1 1 d . . . . .
H17A H 0.5510 0.5708 -0.0693 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6268(2) 0.6219(2) 0.0482(2) 0.0548(7) Uani 1 1 d . . . . .
H18A H 0.6559 0.5670 0.0711 0.066 Uiso 1 1 calc R U . . .
C19 C 0.64380(18) 0.70427(17) 0.09634(18) 0.0424(6) Uani 1 1 d . . . . .
C20 C 0.70351(18) 0.72266(17) 0.18602(18) 0.0410(6) Uani 1 1 d . . . . .
C21 C 0.73122(19) 0.92826(18) 0.31429(18) 0.0431(6) Uani 1 1 d . . . . .
H21A H 0.6889 0.9679 0.2775 0.052 Uiso 1 1 calc R U . . .
C22 C 0.78360(18) 0.96064(18) 0.40036(18) 0.0427(6) Uani 1 1 d . . . . .
C23 C 0.77697(19) 1.04350(18) 0.44577(18) 0.0459(7) Uani 1 1 d . . . . .
C24 C 0.84164(19) 1.03703(18) 0.53147(18) 0.0445(6) Uani 1 1 d . . . . .
C25 C 0.88558(19) 0.94941(19) 0.53462(18) 0.0456(7) Uani 1 1 d . . . . .
C26 C 0.7110(3) 1.1225(2) 0.4113(2) 0.0739(10) Uani 1 1 d . . . . .
H26A H 0.7200 1.1722 0.4554 0.111 Uiso 1 1 calc R U . . .
H26B H 0.7277 1.1432 0.3524 0.111 Uiso 1 1 calc R U . . .
H26C H 0.6433 1.1026 0.4040 0.111 Uiso 1 1 calc R U . . .
C27 C 0.9577(2) 0.9025(2) 0.6054(2) 0.0626(8) Uani 1 1 d . . . . .
H27A H 0.9756 0.9433 0.6570 0.094 Uiso 1 1 calc R U . . .
H27B H 0.9282 0.8476 0.6266 0.094 Uiso 1 1 calc R U . . .
H27C H 1.0158 0.8863 0.5781 0.094 Uiso 1 1 calc R U . . .
C28 C 0.8566(2) 1.1081(2) 0.60262(19) 0.0515(7) Uani 1 1 d . . . . .
C29 C 0.9363(3) 1.1472(2) 0.7538(2) 0.0764(10) Uani 1 1 d . . . . .
H29A H 0.8781 1.1467 0.7857 0.092 Uiso 1 1 calc R U . . .
H29B H 0.9463 1.2096 0.7326 0.092 Uiso 1 1 calc R U . . .
C30 C 1.0226(3) 1.1172(3) 0.8167(3) 0.1053(14) Uani 1 1 d . . . . .
H30A H 1.0327 1.1580 0.8693 0.158 Uiso 1 1 calc R U . . .
H30B H 1.0120 1.0555 0.8377 0.158 Uiso 1 1 calc R U . . .
H30C H 1.0799 1.1182 0.7847 0.158 Uiso 1 1 calc R U . . .
C31 C 0.9549(3) 0.6582(3) 0.3924(3) 0.0990(14) Uani 1 1 d . . . . .
H31A H 0.9934 0.6870 0.3495 0.149 Uiso 1 1 calc R U . . .
H31B H 0.9287 0.6008 0.3668 0.149 Uiso 1 1 calc R U . . .
H31C H 0.9961 0.6469 0.4503 0.149 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C4 O1 H1A 109.5 . .
C6 O2 C7 117.5(2) . .
C9 O3 H3A 109.5 . .
C28 O6 C29 117.7(2) . .
C31 O7 H7 109.5 . .
C20 N1 N2 116.4(2) . .
C20 N1 C13 114.0(2) . .
N2 N1 C13 129.59(19) . .
C21 N2 N1 120.6(2) . .
C25 N3 C22 110.6(2) . .
C25 N3 H3B 124.7 . .
C22 N3 H3B 124.7 . .
C6 C1 C2 116.5(2) . .
C6 C1 C13 121.4(2) . .
C2 C1 C13 122.1(2) . .
C3 C2 C1 122.1(2) . .
C3 C2 H2B 119.0 . .
C1 C2 H2B 119.0 . .
C2 C3 C4 119.8(2) . .
C2 C3 H3C 120.1 . .
C4 C3 H3C 120.1 . .
O1 C4 C5 122.9(2) . .
O1 C4 C3 117.3(2) . .
C5 C4 C3 119.8(2) . .
C4 C5 C6 119.2(2) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
C5 C6 C1 122.7(2) . .
C5 C6 O2 115.2(2) . .
C1 C6 O2 122.1(2) . .
C12 C7 C8 122.7(2) . .
C12 C7 O2 122.5(2) . .
C8 C7 O2 114.8(2) . .
C9 C8 C7 118.8(3) . .
C9 C8 H8A 120.6 . .
C7 C8 H8A 120.6 . .
O3 C9 C10 118.1(3) . .
O3 C9 C8 122.1(3) . .
C10 C9 C8 119.8(3) . .
C9 C10 C11 120.4(3) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C10 C11 C12 121.3(3) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
C7 C12 C11 117.1(2) . .
C7 C12 C13 121.1(2) . .
C11 C12 C13 121.9(2) . .
N1 C13 C1 112.09(19) . .
N1 C13 C12 112.29(19) . .
C1 C13 C12 110.3(2) . .
N1 C13 C14 98.70(19) . .
C1 C13 C14 110.1(2) . .
C12 C13 C14 112.9(2) . .
C15 C14 C19 120.8(3) . .
C15 C14 C13 127.5(2) . .
C19 C14 C13 111.6(2) . .
C14 C15 C16 117.6(3) . .
C14 C15 H15A 121.2 . .
C16 C15 H15A 121.2 . .
C17 C16 C15 122.1(3) . .
C17 C16 H16A 119.0 . .
C15 C16 H16A 119.0 . .
C16 C17 C18 120.7(3) . .
C16 C17 H17A 119.7 . .
C18 C17 H17A 119.7 . .
C17 C18 C19 117.2(3) . .
C17 C18 H18A 121.4 . .
C19 C18 H18A 121.4 . .
C14 C19 C18 121.7(3) . .
C14 C19 C20 108.5(2) . .
C18 C19 C20 129.8(2) . .
O4 C20 N1 124.6(2) . .
O4 C20 C19 128.3(2) . .
N1 C20 C19 107.1(2) . .
N2 C21 C22 120.3(2) . .
N2 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C23 C22 N3 107.9(2) . .
C23 C22 C21 130.2(2) . .
N3 C22 C21 121.8(2) . .
C22 C23 C24 106.7(2) . .
C22 C23 C26 125.4(2) . .
C24 C23 C26 127.9(2) . .
C25 C24 C23 107.4(2) . .
C25 C24 C28 126.8(3) . .
C23 C24 C28 125.7(3) . .
N3 C25 C24 107.3(2) . .
N3 C25 C27 120.1(3) . .
C24 C25 C27 132.6(3) . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O5 C28 O6 121.9(3) . .
O5 C28 C24 124.7(3) . .
O6 C28 C24 113.3(3) . .
O6 C29 C30 108.5(3) . .
O6 C29 H29A 110.0 . .
C30 C29 H29A 110.0 . .
O6 C29 H29B 110.0 . .
C30 C29 H29B 110.0 . .
H29A C29 H29B 108.4 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O7 C31 H31A 109.5 . .
O7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C4 1.356(3) .
O1 H1A 0.8200 .
O2 C6 1.386(3) .
O2 C7 1.390(3) .
O3 C9 1.363(3) .
O3 H3A 0.8200 .
O4 C20 1.236(3) .
O5 C28 1.222(3) .
O6 C28 1.335(3) .
O6 C29 1.447(4) .
O7 C31 1.395(4) .
O7 H7 0.8200 .
N1 C20 1.360(3) .
N1 N2 1.377(3) .
N1 C13 1.513(3) .
N2 C21 1.275(3) .
N3 C25 1.346(3) .
N3 C22 1.382(3) .
N3 H3B 0.8600 .
C1 C6 1.384(3) .
C1 C2 1.397(3) .
C1 C13 1.514(3) .
C2 C3 1.371(4) .
C2 H2B 0.9300 .
C3 C4 1.387(4) .
C3 H3C 0.9300 .
C4 C5 1.380(4) .
C5 C6 1.380(3) .
C5 H5A 0.9300 .
C7 C12 1.378(4) .
C7 C8 1.384(4) .
C8 C9 1.382(4) .
C8 H8A 0.9300 .
C9 C10 1.376(4) .
C10 C11 1.377(4) .
C10 H10A 0.9300 .
C11 C12 1.390(4) .
C11 H11A 0.9300 .
C12 C13 1.517(3) .
C13 C14 1.523(4) .
C14 C15 1.374(4) .
C14 C19 1.383(4) .
C15 C16 1.377(4) .
C15 H15A 0.9300 .
C16 C17 1.377(5) .
C16 H16A 0.9300 .
C17 C18 1.383(4) .
C17 H17A 0.9300 .
C18 C19 1.385(4) .
C18 H18A 0.9300 .
C19 C20 1.464(4) .
C21 C22 1.432(4) .
C21 H21A 0.9300 .
C22 C23 1.377(4) .
C23 C24 1.428(4) .
C23 C26 1.499(4) .
C24 C25 1.401(4) .
C24 C28 1.453(4) .
C25 C27 1.488(4) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C29 C30 1.456(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O5 0.82 1.92 2.738(3) 178.6 4_585
O1 H1A O4 0.82 1.87 2.692(3) 175.4 2_655
O7 H7 O4 0.82 2.10 2.881(3) 157.8 .
O7 H7 N2 0.82 2.42 3.005(3) 128.9 .
N3 H3B O7 0.86 2.01 2.856(3) 169.5 .
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
C20 N1 N2 C21 -176.0(2) . . . .
C13 N1 N2 C21 4.0(4) . . . .
C6 C1 C2 C3 -0.4(4) . . . .
C13 C1 C2 C3 -178.3(2) . . . .
C1 C2 C3 C4 0.5(4) . . . .
C2 C3 C4 O1 178.9(2) . . . .
C2 C3 C4 C5 -0.6(4) . . . .
O1 C4 C5 C6 -178.9(2) . . . .
C3 C4 C5 C6 0.6(4) . . . .
C4 C5 C6 C1 -0.5(4) . . . .
C4 C5 C6 O2 -179.9(2) . . . .
C2 C1 C6 C5 0.4(4) . . . .
C13 C1 C6 C5 178.2(2) . . . .
C2 C1 C6 O2 179.8(2) . . . .
C13 C1 C6 O2 -2.3(4) . . . .
C7 O2 C6 C5 -160.9(2) . . . .
C7 O2 C6 C1 19.7(3) . . . .
C6 O2 C7 C12 -17.1(3) . . . .
C6 O2 C7 C8 163.2(2) . . . .
C12 C7 C8 C9 2.0(4) . . . .
O2 C7 C8 C9 -178.4(2) . . . .
C7 C8 C9 O3 178.2(2) . . . .
C7 C8 C9 C10 -0.1(4) . . . .
O3 C9 C10 C11 -179.8(3) . . . .
C8 C9 C10 C11 -1.3(4) . . . .
C9 C10 C11 C12 1.1(4) . . . .
C8 C7 C12 C11 -2.2(4) . . . .
O2 C7 C12 C11 178.1(2) . . . .
C8 C7 C12 C13 176.9(2) . . . .
O2 C7 C12 C13 -2.8(4) . . . .
C10 C11 C12 C7 0.7(4) . . . .
C10 C11 C12 C13 -178.4(2) . . . .
C20 N1 C13 C1 113.9(2) . . . .
N2 N1 C13 C1 -66.1(3) . . . .
C20 N1 C13 C12 -121.2(2) . . . .
N2 N1 C13 C12 58.8(3) . . . .
C20 N1 C13 C14 -1.9(3) . . . .
N2 N1 C13 C14 178.0(2) . . . .
C6 C1 C13 N1 110.1(3) . . . .
C2 C1 C13 N1 -72.2(3) . . . .
C6 C1 C13 C12 -15.8(3) . . . .
C2 C1 C13 C12 161.9(2) . . . .
C6 C1 C13 C14 -141.1(2) . . . .
C2 C1 C13 C14 36.6(3) . . . .
C7 C12 C13 N1 -107.6(3) . . . .
C11 C12 C13 N1 71.5(3) . . . .
C7 C12 C13 C1 18.2(3) . . . .
C11 C12 C13 C1 -162.7(2) . . . .
C7 C12 C13 C14 141.9(2) . . . .
C11 C12 C13 C14 -39.1(3) . . . .
N1 C13 C14 C15 179.5(3) . . . .
C1 C13 C14 C15 62.1(3) . . . .
C12 C13 C14 C15 -61.7(3) . . . .
N1 C13 C14 C19 3.2(3) . . . .
C1 C13 C14 C19 -114.2(2) . . . .
C12 C13 C14 C19 122.0(2) . . . .
C19 C14 C15 C16 1.3(4) . . . .
C13 C14 C15 C16 -174.7(3) . . . .
C14 C15 C16 C17 -0.3(5) . . . .
C15 C16 C17 C18 -0.6(5) . . . .
C16 C17 C18 C19 0.6(4) . . . .
C15 C14 C19 C18 -1.4(4) . . . .
C13 C14 C19 C18 175.2(2) . . . .
C15 C14 C19 C20 180.0(2) . . . .
C13 C14 C19 C20 -3.4(3) . . . .
C17 C18 C19 C14 0.4(4) . . . .
C17 C18 C19 C20 178.7(3) . . . .
N2 N1 C20 O4 0.8(4) . . . .
C13 N1 C20 O4 -179.2(2) . . . .
N2 N1 C20 C19 -179.87(19) . . . .
C13 N1 C20 C19 0.1(3) . . . .
C14 C19 C20 O4 -178.7(2) . . . .
C18 C19 C20 O4 2.8(5) . . . .
C14 C19 C20 N1 2.1(3) . . . .
C18 C19 C20 N1 -176.4(3) . . . .
N1 N2 C21 C22 179.5(2) . . . .
C25 N3 C22 C23 0.1(3) . . . .
C25 N3 C22 C21 -176.9(2) . . . .
N2 C21 C22 C23 -174.0(3) . . . .
N2 C21 C22 N3 2.3(4) . . . .
N3 C22 C23 C24 -0.1(3) . . . .
C21 C22 C23 C24 176.6(3) . . . .
N3 C22 C23 C26 -178.2(3) . . . .
C21 C22 C23 C26 -1.5(5) . . . .
C22 C23 C24 C25 0.1(3) . . . .
C26 C23 C24 C25 178.1(3) . . . .
C22 C23 C24 C28 -178.7(2) . . . .
C26 C23 C24 C28 -0.7(5) . . . .
C22 N3 C25 C24 -0.1(3) . . . .
C22 N3 C25 C27 179.4(2) . . . .
C23 C24 C25 N3 0.0(3) . . . .
C28 C24 C25 N3 178.7(2) . . . .
C23 C24 C25 C27 -179.4(3) . . . .
C28 C24 C25 C27 -0.7(5) . . . .
C29 O6 C28 O5 4.9(4) . . . .
C29 O6 C28 C24 -174.5(2) . . . .
C25 C24 C28 O5 -176.8(3) . . . .
C23 C24 C28 O5 1.7(5) . . . .
C25 C24 C28 O6 2.6(4) . . . .
C23 C24 C28 O6 -178.9(2) . . . .
C28 O6 C29 C30 -170.0(3) . . . .
