#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:26:26 +0200 (Mon, 07 Nov 2022) $
#$Revision: 278990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245495.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_7245495
loop_
_publ_author_name
'Yao, Zhen'
'Yang, Ji'
'Luo, Zhenli'
'Wang, Heyu'
'Zhang, Xin'
'Ye, Jianhan'
'Xu, Lijin'
'Shi, Qian'
_publ_section_title
;
 Photo-driven metal-free multicomponent reaction between aldehydes,
 anilines and 4-substituted-DHPs for the synthesis of secondary amines
;
_journal_issue                   20
_journal_name_full               'Green Chemistry'
_journal_page_first              7968
_journal_page_last               7973
_journal_paper_doi               10.1039/D2GC02613A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C19 H25 N O3'
_chemical_formula_sum            'C19 H25 N O3'
_chemical_formula_weight         315.40
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.708(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4567(8)
_cell_length_b                   11.7330(4)
_cell_length_c                   15.3116(5)
_cell_measurement_reflns_used    22235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.209
_cell_measurement_theta_min      2.187
_cell_volume                     3628.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22235
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.209
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    0.619
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0648
_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)+(0.1470P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4144
_reflns_number_total             7000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2gc02613a2.cif
_cod_data_source_block           9254
_cod_depositor_comments          'Adding full bibliography for 7245495.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245495
_shelx_shelxl_version_number     2014/7
_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   0.576
_shelx_estimated_absorpt_t_max   0.708
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 0.43768(10) 0.31851(15) 0.02355(12) 0.0874(6) Uani 1 1 d . . . . .
O2 O 0.33079(10) 0.24757(19) 0.06038(13) 0.0957(7) Uani 1 1 d . . . . .
O3 O 0.34026(10) 0.0956(2) 0.19410(14) 0.0982(6) Uani 1 1 d . . . . .
O4 O 1.03990(10) 0.15686(17) 0.06648(13) 0.0905(6) Uani 1 1 d . . . . .
O5 O 1.14456(9) 0.21005(16) 0.21508(13) 0.0831(5) Uani 1 1 d . . . . .
O6 O 1.13777(10) 0.3770(2) 0.33097(14) 0.0999(7) Uani 1 1 d . . . . .
N1 N 0.59758(11) 0.05152(18) 0.36190(13) 0.0761(6) Uani 1 1 d . . . . .
H1A H 0.5887 -0.0123 0.3828 0.091 Uiso 1 1 calc R U . . .
N2 N 0.88311(12) 0.4521(2) 0.24135(15) 0.0822(6) Uani 1 1 d . . . . .
H2A H 0.8915 0.5186 0.2662 0.099 Uiso 1 1 calc R U . . .
C1 C 0.39838(13) 0.1263(2) 0.18163(16) 0.0754(7) Uani 1 1 d . . . . .
C2 C 0.39237(13) 0.2038(2) 0.11104(15) 0.0755(7) Uani 1 1 d . . . . .
C3 C 0.44825(13) 0.2410(2) 0.09330(15) 0.0692(6) Uani 1 1 d . . . . .
C4 C 0.51009(13) 0.1995(2) 0.14595(15) 0.0680(6) Uani 1 1 d . . . . .
H4 H 0.5478 0.2255 0.1352 0.082 Uiso 1 1 calc R U . . .
C5 C 0.51568(12) 0.1191(2) 0.21469(14) 0.0636(6) Uani 1 1 d . . . . .
C6 C 0.46001(12) 0.0839(2) 0.23315(15) 0.0708(6) Uani 1 1 d . . . . .
H6 H 0.4639 0.0316 0.2803 0.085 Uiso 1 1 calc R U . . .
C7 C 0.58294(12) 0.0652(2) 0.26228(14) 0.0670(6) Uani 1 1 d . . . . .
H7 H 0.6166 0.1155 0.2531 0.080 Uiso 1 1 calc R U . . .
C8 C 0.58930(14) -0.0521(2) 0.22080(18) 0.0800(7) Uani 1 1 d . . . . .
H8 H 0.5648 -0.1075 0.2446 0.096 Uiso 1 1 calc R U . . .
C9 C 0.62539(12) 0.1386(2) 0.42369(15) 0.0691(6) Uani 1 1 d . . . . .
C10 C 0.61706(14) 0.2525(2) 0.39928(18) 0.0795(7) Uani 1 1 d . . . . .
H10 H 0.5928 0.2727 0.3386 0.095 Uiso 1 1 calc R U . . .
C11 C 0.64435(17) 0.3365(3) 0.4641(2) 0.0982(9) Uani 1 1 d . . . . .
H11 H 0.6382 0.4127 0.4464 0.118 Uiso 1 1 calc R U . . .
C12 C 0.68013(18) 0.3097(4) 0.5536(2) 0.1110(11) Uani 1 1 d . . . . .
H12 H 0.6985 0.3668 0.5968 0.133 Uiso 1 1 calc R U . . .
C13 C 0.68864(16) 0.1962(4) 0.57908(19) 0.1047(10) Uani 1 1 d . . . . .
H13 H 0.7126 0.1771 0.6401 0.126 Uiso 1 1 calc R U . . .
C14 C 0.66243(13) 0.1118(3) 0.51604(17) 0.0861(8) Uani 1 1 d . . . . .
H14 H 0.6692 0.0360 0.5344 0.103 Uiso 1 1 calc R U . . .
C15 C 0.34369(18) 0.0233(4) 0.2693(3) 0.1245(14) Uani 1 1 d . . . . .
H15A H 0.3646 -0.0471 0.2631 0.187 Uiso 1 1 calc R U . . .
H15B H 0.2998 0.0081 0.2696 0.187 Uiso 1 1 calc R U . . .
H15C H 0.3690 0.0597 0.3264 0.187 Uiso 1 1 calc R U . . .
C16 C 0.2991(2) 0.1889(4) -0.0231(3) 0.1510(19) Uani 1 1 d . . . . .
H16A H 0.3240 0.1988 -0.0643 0.227 Uiso 1 1 calc R U . . .
H16B H 0.2553 0.2188 -0.0516 0.227 Uiso 1 1 calc R U . . .
H16C H 0.2966 0.1093 -0.0103 0.227 Uiso 1 1 calc R U . . .
C17 C 0.49389(19) 0.3496(3) 0.0000(2) 0.1043(10) Uani 1 1 d . . . . .
H17A H 0.5264 0.3840 0.0527 0.156 Uiso 1 1 calc R U . . .
H17B H 0.4810 0.4029 -0.0505 0.156 Uiso 1 1 calc R U . . .
H17C H 0.5123 0.2828 -0.0182 0.156 Uiso 1 1 calc R U . . .
C18 C 0.56040(18) -0.0539(3) 0.1156(2) 0.0991(9) Uani 1 1 d . . . . .
H18A H 0.5798 0.0062 0.0908 0.149 Uiso 1 1 calc R U . . .
H18B H 0.5133 -0.0432 0.0965 0.149 Uiso 1 1 calc R U . . .
H18C H 0.5698 -0.1260 0.0931 0.149 Uiso 1 1 calc R U . . .
C19 C 0.66149(16) -0.0893(3) 0.2526(2) 0.1031(10) Uani 1 1 d . . . . .
H19A H 0.6642 -0.1666 0.2338 0.155 Uiso 1 1 calc R U . . .
H19B H 0.6800 -0.0839 0.3189 0.155 Uiso 1 1 calc R U . . .
H19C H 0.6858 -0.0406 0.2251 0.155 Uiso 1 1 calc R U . . .
C20 C 1.08015(13) 0.3507(2) 0.26119(16) 0.0731(7) Uani 1 1 d . . . . .
C21 C 1.08577(12) 0.2666(2) 0.20023(16) 0.0689(6) Uani 1 1 d . . . . .
C22 C 1.03014(13) 0.2371(2) 0.12542(16) 0.0689(6) Uani 1 1 d . . . . .
C23 C 0.96991(13) 0.2872(2) 0.11500(16) 0.0718(6) Uani 1 1 d . . . . .
H23 H 0.9327 0.2653 0.0659 0.086 Uiso 1 1 calc R U . . .
C24 C 0.96399(13) 0.3699(2) 0.17667(16) 0.0686(6) Uani 1 1 d . . . . .
C25 C 1.01970(13) 0.4013(2) 0.24963(17) 0.0733(6) Uani 1 1 d . . . . .
H25 H 1.0165 0.4568 0.2912 0.088 Uiso 1 1 calc R U . . .
C26 C 0.89864(13) 0.4294(2) 0.15815(17) 0.0754(7) Uani 1 1 d . . . . .
H26 H 0.8639 0.3797 0.1183 0.090 Uiso 1 1 calc R U . . .
C27 C 0.89558(18) 0.5440(3) 0.1064(2) 0.1023(10) Uani 1 1 d . . . . .
H27 H 0.9195 0.6001 0.1531 0.123 Uiso 1 1 calc R U . . .
C28 C 0.85541(12) 0.3713(3) 0.28240(17) 0.0761(7) Uani 1 1 d . . . . .
C29 C 0.85668(16) 0.2564(3) 0.2642(2) 0.0916(8) Uani 1 1 d . . . . .
H29 H 0.8772 0.2313 0.2231 0.110 Uiso 1 1 calc R U . . .
C30 C 0.8277(2) 0.1777(4) 0.3065(3) 0.1226(13) Uani 1 1 d . . . . .
H30 H 0.8288 0.1004 0.2937 0.147 Uiso 1 1 calc R U . . .
C31 C 0.7972(2) 0.2151(6) 0.3678(3) 0.1383(16) Uani 1 1 d . . . . .
H31 H 0.7770 0.1632 0.3957 0.166 Uiso 1 1 calc R U . . .
C32 C 0.7969(2) 0.3286(5) 0.3867(3) 0.1249(14) Uani 1 1 d . . . . .
H32 H 0.7770 0.3538 0.4286 0.150 Uiso 1 1 calc R U . . .
C33 C 0.82519(15) 0.4055(3) 0.3454(2) 0.0958(9) Uani 1 1 d . . . . .
H33 H 0.8244 0.4824 0.3595 0.115 Uiso 1 1 calc R U . . .
C34 C 1.1360(2) 0.4664(4) 0.3927(3) 0.1341(15) Uani 1 1 d . . . . .
H34A H 1.1156 0.5325 0.3576 0.201 Uiso 1 1 calc R U . . .
H34B H 1.1803 0.4848 0.4314 0.201 Uiso 1 1 calc R U . . .
H34C H 1.1108 0.4424 0.4307 0.201 Uiso 1 1 calc R U . . .
C35 C 1.18789(17) 0.2604(4) 0.1745(3) 0.1272(14) Uani 1 1 d . . . . .
H35A H 1.1689 0.2554 0.1081 0.191 Uiso 1 1 calc R U . . .
H35B H 1.2295 0.2210 0.1950 0.191 Uiso 1 1 calc R U . . .
H35C H 1.1947 0.3390 0.1926 0.191 Uiso 1 1 calc R U . . .
C36 C 0.98781(19) 0.1431(3) -0.0194(2) 0.1138(12) Uani 1 1 d . . . . .
H36A H 0.9491 0.1151 -0.0084 0.171 Uiso 1 1 calc R U . . .
H36B H 1.0011 0.0896 -0.0573 0.171 Uiso 1 1 calc R U . . .
H36C H 0.9780 0.2152 -0.0507 0.171 Uiso 1 1 calc R U . . .
C37 C 0.9271(3) 0.5436(4) 0.0348(3) 0.1410(16) Uani 1 1 d . . . . .
H37A H 0.9095 0.4821 -0.0078 0.211 Uiso 1 1 calc R U . . .
H37B H 0.9740 0.5337 0.0636 0.211 Uiso 1 1 calc R U . . .
H37C H 0.9184 0.6146 0.0018 0.211 Uiso 1 1 calc R U . . .
C38 C 0.8236(2) 0.5849(4) 0.0668(3) 0.1267(14) Uani 1 1 d . . . . .
H38A H 0.8223 0.6591 0.0398 0.190 Uiso 1 1 calc R U . . .
H38B H 0.8051 0.5886 0.1157 0.190 Uiso 1 1 calc R U . . .
H38C H 0.7984 0.5324 0.0200 0.190 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'
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
C3 O1 C17 116.1(2) . . ?
C2 O2 C16 113.8(2) . . ?
C1 O3 C15 118.1(2) . . ?
C22 O4 C36 116.2(2) . . ?
C21 O5 C35 115.4(2) . . ?
C20 O6 C34 117.7(2) . . ?
C9 N1 C7 121.7(2) . . ?
C9 N1 H1A 119.2 . . ?
C7 N1 H1A 119.2 . . ?
C28 N2 C26 122.6(2) . . ?
C28 N2 H2A 118.7 . . ?
C26 N2 H2A 118.7 . . ?
O3 C1 C6 124.4(2) . . ?
O3 C1 C2 115.5(2) . . ?
C6 C1 C2 120.0(3) . . ?
C1 C2 O2 120.0(3) . . ?
C1 C2 C3 120.1(2) . . ?
O2 C2 C3 119.9(2) . . ?
O1 C3 C2 116.0(2) . . ?
O1 C3 C4 124.3(3) . . ?
C2 C3 C4 119.7(2) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 C7 121.7(2) . . ?
C4 C5 C7 118.2(2) . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
N1 C7 C5 112.48(19) . . ?
N1 C7 C8 108.38(19) . . ?
C5 C7 C8 112.11(19) . . ?
N1 C7 H7 107.9 . . ?
C5 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C18 C8 C19 110.0(2) . . ?
C18 C8 C7 112.9(2) . . ?
C19 C8 C7 110.2(2) . . ?
C18 C8 H8 107.8 . . ?
C19 C8 H8 107.8 . . ?
C7 C8 H8 107.8 . . ?
C10 C9 N1 122.8(2) . . ?
C10 C9 C14 117.8(2) . . ?
N1 C9 C14 119.4(2) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 C25 124.4(2) . . ?
O6 C20 C21 115.1(2) . . ?
C25 C20 C21 120.6(2) . . ?
O5 C21 C20 120.9(2) . . ?
O5 C21 C22 120.1(2) . . ?
C20 C21 C22 119.0(2) . . ?
O4 C22 C23 124.3(2) . . ?
O4 C22 C21 115.7(2) . . ?
C23 C22 C21 120.0(2) . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.9(2) . . ?
C25 C24 C26 121.7(2) . . ?
C23 C24 C26 119.2(2) . . ?
C24 C25 C20 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
N2 C26 C24 113.3(2) . . ?
N2 C26 C27 108.0(2) . . ?
C24 C26 C27 112.0(2) . . ?
N2 C26 H26 107.8 . . ?
C24 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C37 C27 C38 111.2(3) . . ?
C37 C27 C26 115.3(3) . . ?
C38 C27 C26 109.7(3) . . ?
C37 C27 H27 106.7 . . ?
C38 C27 H27 106.7 . . ?
C26 C27 H27 106.7 . . ?
C29 C28 N2 122.6(3) . . ?
C29 C28 C33 117.9(3) . . ?
N2 C28 C33 119.5(3) . . ?
C28 C29 C30 120.9(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C28 121.2(4) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C38 H38A 109.5 . . ?
C27 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C27 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
O1 C3 1.362(3) . ?
O1 C17 1.418(4) . ?
O2 C2 1.386(3) . ?
O2 C16 1.408(4) . ?
O3 C1 1.372(3) . ?
O3 C15 1.413(4) . ?
O4 C22 1.369(3) . ?
O4 C36 1.419(4) . ?
O5 C21 1.375(3) . ?
O5 C35 1.411(4) . ?
O6 C20 1.369(3) . ?
O6 C34 1.422(4) . ?
N1 C9 1.384(3) . ?
N1 C7 1.459(3) . ?
N1 H1A 0.8600 . ?
N2 C28 1.378(3) . ?
N2 C26 1.446(3) . ?
N2 H2A 0.8600 . ?
C1 C6 1.384(3) . ?
C1 C2 1.385(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.388(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(3) . ?
C5 C7 1.518(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.540(4) . ?
C7 H7 0.9800 . ?
C8 C18 1.518(4) . ?
C8 C19 1.523(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.383(4) . ?
C9 C14 1.404(3) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.382(4) . ?
C20 C21 1.391(4) . ?
C21 C22 1.391(3) . ?
C22 C23 1.379(4) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 C26 1.505(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.551(4) . ?
C26 H26 0.9800 . ?
C27 C37 1.469(5) . ?
C27 C38 1.533(5) . ?
C27 H27 0.9800 . ?
C28 C29 1.378(4) . ?
C28 C33 1.390(4) . ?
C29 C30 1.390(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.357(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
C15 O3 C1 C6 5.5(4) . . . . ?
C15 O3 C1 C2 -175.5(3) . . . . ?
O3 C1 C2 O2 1.9(3) . . . . ?
C6 C1 C2 O2 -179.0(2) . . . . ?
O3 C1 C2 C3 179.4(2) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
C16 O2 C2 C1 -95.4(4) . . . . ?
C16 O2 C2 C3 87.1(4) . . . . ?
C17 O1 C3 C2 -174.9(2) . . . . ?
C17 O1 C3 C4 5.5(3) . . . . ?
C1 C2 C3 O1 -179.0(2) . . . . ?
O2 C2 C3 O1 -1.5(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
O2 C2 C3 C4 178.1(2) . . . . ?
O1 C3 C4 C5 -179.0(2) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -2.6(3) . . . . ?
C3 C4 C5 C7 172.5(2) . . . . ?
C4 C5 C6 C1 1.7(4) . . . . ?
C7 C5 C6 C1 -173.2(2) . . . . ?
O3 C1 C6 C5 179.3(2) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C9 N1 C7 C5 -85.7(3) . . . . ?
C9 N1 C7 C8 149.8(2) . . . . ?
C6 C5 C7 N1 -45.4(3) . . . . ?
C4 C5 C7 N1 139.6(2) . . . . ?
C6 C5 C7 C8 77.0(3) . . . . ?
C4 C5 C7 C8 -98.0(3) . . . . ?
N1 C7 C8 C18 167.0(3) . . . . ?
C5 C7 C8 C18 42.3(3) . . . . ?
N1 C7 C8 C19 -69.5(3) . . . . ?
C5 C7 C8 C19 165.8(2) . . . . ?
C7 N1 C9 C10 27.2(4) . . . . ?
C7 N1 C9 C14 -154.5(2) . . . . ?
N1 C9 C10 C11 178.2(3) . . . . ?
C14 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 C9 -0.7(5) . . . . ?
C10 C9 C14 C13 0.5(4) . . . . ?
N1 C9 C14 C13 -177.9(3) . . . . ?
C34 O6 C20 C25 -3.5(4) . . . . ?
C34 O6 C20 C21 176.8(3) . . . . ?
C35 O5 C21 C20 -89.8(3) . . . . ?
C35 O5 C21 C22 92.6(3) . . . . ?
O6 C20 C21 O5 4.5(4) . . . . ?
C25 C20 C21 O5 -175.2(2) . . . . ?
O6 C20 C21 C22 -177.9(2) . . . . ?
C25 C20 C21 C22 2.4(4) . . . . ?
C36 O4 C22 C23 13.3(4) . . . . ?
C36 O4 C22 C21 -167.5(3) . . . . ?
O5 C21 C22 O4 -4.7(3) . . . . ?
C20 C21 C22 O4 177.6(2) . . . . ?
O5 C21 C22 C23 174.6(2) . . . . ?
C20 C21 C22 C23 -3.0(4) . . . . ?
O4 C22 C23 C24 -178.7(2) . . . . ?
C21 C22 C23 C24 2.0(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C22 C23 C24 C26 174.9(2) . . . . ?
C23 C24 C25 C20 -0.3(4) . . . . ?
C26 C24 C25 C20 -175.4(2) . . . . ?
O6 C20 C25 C24 179.6(2) . . . . ?
C21 C20 C25 C24 -0.7(4) . . . . ?
C28 N2 C26 C24 -82.6(3) . . . . ?
C28 N2 C26 C27 152.8(3) . . . . ?
C25 C24 C26 N2 -42.5(3) . . . . ?
C23 C24 C26 N2 142.4(2) . . . . ?
C25 C24 C26 C27 79.9(3) . . . . ?
C23 C24 C26 C27 -95.2(3) . . . . ?
N2 C26 C27 C37 164.0(3) . . . . ?
C24 C26 C27 C37 38.6(4) . . . . ?
N2 C26 C27 C38 -69.5(3) . . . . ?
C24 C26 C27 C38 165.1(3) . . . . ?
C26 N2 C28 C29 18.1(4) . . . . ?
C26 N2 C28 C33 -162.4(2) . . . . ?
N2 C28 C29 C30 -179.5(3) . . . . ?
C33 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C31 C32 C33 C28 0.0(6) . . . . ?
C29 C28 C33 C32 -1.0(4) . . . . ?
N2 C28 C33 C32 179.5(3) . . . . ?
