#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:18:47 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133631.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_7133631
loop_
_publ_author_name
'Zhang, Yi'
'Yan, Huihui'
'Zhao, Peng'
'Chen, Rener'
'Fang, Weiwei'
'Wang, Lei'
'Ma, Yongmin'
_publ_section_title
;
 Eco-friendly α,β-C(sp³)-H difunctionalization of
 tertiary amines via sequential [1,5]-hydride transfer and
 hetero-Diels-Alder cyclization.
;
_journal_issue                   77
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10712
_journal_page_last               10715
_journal_paper_doi               10.1039/d4cc02858a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C39 H45 N3 O2'
_chemical_formula_sum            'C39 H45 N3 O2'
_chemical_formula_weight         587.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-05 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.788(2)
_cell_angle_beta                 92.153(2)
_cell_angle_gamma                109.699(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5701(5)
_cell_length_b                   12.7196(8)
_cell_length_c                   14.9523(9)
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.60
_cell_volume                     1632.07(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35820
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.9629.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0667P)²+0.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4896
_reflns_number_total             8087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02858a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7133630--7133631.cif.'
_cod_database_code               7133631
_shelx_shelxl_version_number     2016/6
_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   0.987
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C25(H25), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C26(H26A,H26B), C27(H27A,H27B), C35(H35A,H35B), C19(H19A,
 H19B), C39(H39A,H39B), C36(H36A,H36B), C22(H22A,H22B), C20(H20A,H20B),
 C21(H21A,H21B), C23(H23A,H23B), C38(H38A,H38B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C10(H10), C1(H1), C17(H17), C16(H16), C15(H15), C4(H4), C30(H30),
 C2(H2), C3(H3), C33(H33), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.55239(13) 0.65085(10) 0.34118(8) 0.0444(3) Uani 1 1 d . . . . .
O1 O 0.36797(15) 0.50798(11) 0.41004(9) 0.0540(4) Uani 1 1 d . . . . .
N2 N 0.67571(15) 0.85213(12) 0.35653(10) 0.0404(3) Uani 1 1 d . . . . .
N1 N 0.94219(16) 0.69362(12) 0.08900(10) 0.0421(3) Uani 1 1 d . . . . .
N3 N 0.82444(18) 1.12804(14) 0.37836(12) 0.0543(4) Uani 1 1 d . . . . .
C8 C 0.52317(17) 0.53637(14) 0.29404(12) 0.0376(4) Uani 1 1 d . . . . .
C13 C 0.86296(18) 0.59296(14) 0.20661(11) 0.0368(4) Uani 1 1 d . . . . .
C6 C 0.54325(19) 0.37392(15) 0.17306(12) 0.0402(4) Uani 1 1 d . . . . .
C7 C 0.58707(17) 0.49769(14) 0.21769(11) 0.0375(4) Uani 1 1 d . . . . .
C18 C 0.97824(18) 0.64773(14) 0.16105(12) 0.0387(4) Uani 1 1 d . . . . .
C12 C 0.70275(17) 0.58522(14) 0.18165(12) 0.0369(4) Uani 1 1 d . . . . .
H12 H 0.679787 0.559030 0.113003 0.044 Uiso 1 1 calc R . . . .
C9 C 0.41590(19) 0.45600(15) 0.33141(12) 0.0419(4) Uani 1 1 d . . . . .
C25 C 0.68386(18) 0.73907(14) 0.32186(12) 0.0380(4) Uani 1 1 d . . . . .
H25 H 0.774764 0.738928 0.354185 0.046 Uiso 1 1 calc R . . . .
C24 C 0.69063(18) 0.70687(14) 0.21715(12) 0.0386(4) Uani 1 1 d . . . . .
H24 H 0.782520 0.763882 0.207164 0.046 Uiso 1 1 calc R . . . .
C5 C 0.4326(2) 0.29492(15) 0.20831(13) 0.0442(4) Uani 1 1 d . . . . .
C14 C 0.8999(2) 0.55202(16) 0.27773(13) 0.0455(4) Uani 1 1 d . . . . .
H14 H 0.824509 0.515483 0.308577 0.055 Uiso 1 1 calc R . . . .
C29 C 0.70243(19) 0.90620(15) 0.45602(13) 0.0427(4) Uani 1 1 d . . . . .
C10 C 0.3717(2) 0.33881(15) 0.28836(13) 0.0462(4) Uani 1 1 d . . . . .
H10 H 0.300522 0.286951 0.311920 0.055 Uiso 1 1 calc R . . . .
C28 C 0.5513(2) 0.86917(16) 0.30922(14) 0.0477(4) Uani 1 1 d . . . . .
H28A H 0.559238 0.950138 0.333909 0.057 Uiso 1 1 calc R . . . .
H28B H 0.456837 0.819991 0.321916 0.057 Uiso 1 1 calc R . . . .
C1 C 0.6050(2) 0.32653(17) 0.09479(13) 0.0510(5) Uani 1 1 d . . . . .
H1 H 0.679534 0.376716 0.071797 0.061 Uiso 1 1 calc R . . . .
C17 C 1.12444(19) 0.65812(16) 0.18798(14) 0.0493(4) Uani 1 1 d . . . . .
H17 H 1.200832 0.693687 0.157297 0.059 Uiso 1 1 calc R . . . .
C26 C 0.5588(2) 0.71711(16) 0.16418(13) 0.0467(4) Uani 1 1 d . . . . .
H26A H 0.569650 0.703050 0.098184 0.056 Uiso 1 1 calc R . . . .
H26B H 0.465904 0.658611 0.169439 0.056 Uiso 1 1 calc R . . . .
C34 C 0.8124(2) 1.01840(16) 0.49163(14) 0.0486(4) Uani 1 1 d . . . . .
C27 C 0.5534(2) 0.83907(17) 0.20483(14) 0.0530(5) Uani 1 1 d . . . . .
H27A H 0.640171 0.896330 0.191748 0.064 Uiso 1 1 calc R . . . .
H27B H 0.464303 0.842676 0.174635 0.064 Uiso 1 1 calc R . . . .
C16 C 1.1585(2) 0.61712(17) 0.25871(15) 0.0533(5) Uani 1 1 d . . . . .
H16 H 1.256894 0.625199 0.275764 0.064 Uiso 1 1 calc R . . . .
C15 C 1.0463(2) 0.56418(17) 0.30400(14) 0.0512(5) Uani 1 1 d . . . . .
H15 H 1.068445 0.536514 0.352206 0.061 Uiso 1 1 calc R . . . .
C4 C 0.3856(2) 0.17311(17) 0.16177(15) 0.0577(5) Uani 1 1 d . . . . .
H4 H 0.312349 0.120934 0.183922 0.069 Uiso 1 1 calc R . . . .
C30 C 0.6197(2) 0.85293(17) 0.51616(14) 0.0567(5) Uani 1 1 d . . . . .
H30 H 0.547972 0.777848 0.492219 0.068 Uiso 1 1 calc R . . . .
C35 C 0.9041(2) 1.07697(17) 0.42731(16) 0.0576(5) Uani 1 1 d . . . . .
H35A H 0.995579 1.137869 0.463809 0.069 Uiso 1 1 calc R . . . .
H35B H 0.932058 1.019789 0.381674 0.069 Uiso 1 1 calc R . . . .
C2 C 0.5576(3) 0.20807(18) 0.05197(15) 0.0630(6) Uani 1 1 d . . . . .
H2 H 0.600075 0.178874 0.000532 0.076 Uiso 1 1 calc R . . . .
C3 C 0.4459(3) 0.13109(18) 0.08506(16) 0.0678(6) Uani 1 1 d . . . . .
H3 H 0.412456 0.050939 0.054744 0.081 Uiso 1 1 calc R . . . .
C33 C 0.8329(3) 1.07399(19) 0.58764(16) 0.0637(6) Uani 1 1 d . . . . .
H33 H 0.905121 1.148691 0.612581 0.076 Uiso 1 1 calc R . . . .
C11 C 0.2813(3) 0.4331(2) 0.45906(16) 0.0706(7) Uani 1 1 d . . . . .
H11A H 0.187217 0.382779 0.420783 0.106 Uiso 1 1 calc GR . . . .
H11B H 0.263457 0.479665 0.516582 0.106 Uiso 1 1 calc GR . . . .
H11C H 0.334797 0.386414 0.472890 0.106 Uiso 1 1 calc GR . . . .
C31 C 0.6425(3) 0.9100(2) 0.61114(16) 0.0706(6) Uani 1 1 d . . . . .
H31 H 0.586294 0.873631 0.651002 0.085 Uiso 1 1 calc R . . . .
C32 C 0.7484(3) 1.0208(2) 0.64667(16) 0.0705(6) Uani 1 1 d . . . . .
H32 H 0.763158 1.060020 0.710582 0.085 Uiso 1 1 calc R . . . .
C19 C 0.9211(3) 0.6171(2) -0.00553(15) 0.0735(7) Uani 1 1 d . . . . .
H19A H 0.853508 0.539025 -0.009401 0.088 Uiso 1 1 calc R . . . .
H19B H 1.016508 0.612209 -0.021423 0.088 Uiso 1 1 calc R . . . .
C39 C 0.8100(3) 1.2340(2) 0.43672(18) 0.0732(7) Uani 1 1 d . . . . .
H39A H 0.903108 1.283997 0.477887 0.088 Uiso 1 1 calc R . . . .
H39B H 0.730733 1.215504 0.474828 0.088 Uiso 1 1 calc R . . . .
C36 C 0.8916(3) 1.1605(2) 0.29959(18) 0.0741(7) Uani 1 1 d . . . . .
H36A H 0.876025 1.091662 0.246663 0.089 Uiso 1 1 calc R . . . .
H36B H 0.998315 1.204730 0.317080 0.089 Uiso 1 1 calc R . . . .
C22 C 0.9773(4) 0.8620(2) 0.0323(2) 0.0904(9) Uani 1 1 d . . . . .
H22A H 0.882120 0.867127 0.048583 0.109 Uiso 1 1 calc R . . . .
H22B H 1.045995 0.940465 0.038141 0.109 Uiso 1 1 calc R . . . .
C20 C 0.8569(4) 0.6622(2) -0.07490(17) 0.0954(10) Uani 1 1 d . . . . .
H20A H 0.848066 0.611708 -0.138155 0.114 Uiso 1 1 calc R . . . .
H20B H 0.757314 0.660092 -0.062609 0.114 Uiso 1 1 calc R . . . .
C21 C 0.9553(3) 0.7856(3) -0.0675(2) 0.0904(9) Uani 1 1 d . . . . .
H21A H 0.908957 0.815036 -0.109010 0.108 Uiso 1 1 calc R . . . .
H21B H 1.051636 0.786815 -0.086246 0.108 Uiso 1 1 calc R . . . .
C23 C 1.0393(3) 0.8129(2) 0.0991(2) 0.0856(8) Uani 1 1 d . . . . .
H23A H 1.138471 0.814402 0.086391 0.103 Uiso 1 1 calc R . . . .
H23B H 1.048438 0.861412 0.163144 0.103 Uiso 1 1 calc R . . . .
C38 C 0.7728(4) 1.2937(3) 0.3699(2) 0.1036(10) Uani 1 1 d . . . . .
H38A H 0.832239 1.376805 0.390902 0.124 Uiso 1 1 calc R . . . .
H38B H 0.667397 1.283579 0.365204 0.124 Uiso 1 1 calc R . . . .
C37 C 0.8099(5) 1.2350(3) 0.2765(2) 0.1101(11) Uani 1 1 d . . . . .
H37A H 0.873391 1.292685 0.249991 0.132 Uiso 1 1 calc R . . . .
H37B H 0.719354 1.186952 0.232353 0.132 Uiso 1 1 calc R . . . .
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
_geom_angle_publ_flag
C8 O2 C25 117.56(12) . . ?
C9 O1 C11 116.77(15) . . ?
C25 N2 C29 118.02(14) . . ?
C25 N2 C28 115.19(14) . . ?
C29 N2 C28 113.32(13) . . ?
C18 N1 C19 114.57(15) . . ?
C18 N1 C23 114.23(15) . . ?
C19 N1 C23 112.35(18) . . ?
C35 N3 C39 114.11(18) . . ?
C35 N3 C36 114.75(18) . . ?
C39 N3 C36 104.50(17) . . ?
O2 C8 C7 124.83(14) . . ?
O2 C8 C9 113.76(14) . . ?
C7 C8 C9 121.40(15) . . ?
C18 C13 C12 120.31(14) . . ?
C14 C13 C18 118.24(15) . . ?
C14 C13 C12 121.36(15) . . ?
C5 C6 C7 119.18(15) . . ?
C1 C6 C7 122.75(15) . . ?
C1 C6 C5 118.06(16) . . ?
C8 C7 C6 119.08(15) . . ?
C8 C7 C12 119.88(14) . . ?
C6 C7 C12 121.04(14) . . ?
C13 C18 N1 118.83(14) . . ?
C17 C18 N1 122.01(15) . . ?
C17 C18 C13 119.15(16) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C24 110.50(13) . . ?
C7 C12 C13 113.16(13) . . ?
C7 C12 H12 107.5 . . ?
C7 C12 C24 110.48(13) . . ?
C24 C12 H12 107.5 . . ?
O1 C9 C8 114.33(14) . . ?
C10 C9 O1 125.89(15) . . ?
C10 C9 C8 119.78(15) . . ?
O2 C25 H25 108.7 . . ?
O2 C25 C24 109.42(13) . . ?
N2 C25 O2 109.95(12) . . ?
N2 C25 H25 108.7 . . ?
N2 C25 C24 111.33(13) . . ?
C24 C25 H25 108.7 . . ?
C12 C24 H24 107.4 . . ?
C25 C24 C12 110.36(13) . . ?
C25 C24 H24 107.4 . . ?
C25 C24 C26 110.83(13) . . ?
C26 C24 C12 113.25(14) . . ?
C26 C24 H24 107.4 . . ?
C10 C5 C6 119.73(15) . . ?
C10 C5 C4 121.33(17) . . ?
C4 C5 C6 118.94(17) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.68(17) . . ?
C15 C14 H14 119.2 . . ?
C34 C29 N2 117.81(16) . . ?
C30 C29 N2 122.09(16) . . ?
C30 C29 C34 120.05(18) . . ?
C9 C10 C5 120.76(16) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
N2 C28 H28A 109.4 . . ?
N2 C28 H28B 109.4 . . ?
N2 C28 C27 110.97(15) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C6 C1 H1 119.3 . . ?
C2 C1 C6 121.36(18) . . ?
C2 C1 H1 119.3 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.62(17) . . ?
C16 C17 H17 119.2 . . ?
C24 C26 H26A 109.7 . . ?
C24 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C24 109.81(15) . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C29 C34 C35 120.68(18) . . ?
C33 C34 C29 118.02(19) . . ?
C33 C34 C35 121.30(18) . . ?
C28 C27 C26 111.54(15) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.50(17) . . ?
C15 C16 H16 120.2 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.81(18) . . ?
C16 C15 H15 120.1 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.10(19) . . ?
C3 C4 H4 119.4 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
N3 C35 C34 112.51(15) . . ?
N3 C35 H35A 109.1 . . ?
N3 C35 H35B 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.38(19) . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.11(19) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.4(2) . . ?
C32 C33 H33 119.3 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 H31 120.1 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 C20 110.76(18) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N3 C39 H39A 110.6 . . ?
N3 C39 H39B 110.6 . . ?
N3 C39 C38 105.7(2) . . ?
H39A C39 H39B 108.7 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
N3 C36 H36A 111.1 . . ?
N3 C36 H36B 111.1 . . ?
N3 C36 C37 103.5(2) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.7(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 110.9(2) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C20 C21 C22 109.4(2) . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
N1 C23 C22 110.8(2) . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
C39 C38 C37 105.3(2) . . ?
H38A C38 H38B 108.8 . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 C36 104.2(2) . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C8 1.3591(19) . ?
O2 C25 1.4757(19) . ?
O1 C9 1.361(2) . ?
O1 C11 1.423(2) . ?
N2 C25 1.420(2) . ?
N2 C29 1.431(2) . ?
N2 C28 1.469(2) . ?
N1 C18 1.439(2) . ?
N1 C19 1.443(3) . ?
N1 C23 1.450(3) . ?
N3 C35 1.446(3) . ?
N3 C39 1.446(3) . ?
N3 C36 1.453(3) . ?
C8 C7 1.367(2) . ?
C8 C9 1.434(2) . ?
C13 C18 1.401(2) . ?
C13 C12 1.528(2) . ?
C13 C14 1.387(2) . ?
C6 C7 1.436(2) . ?
C6 C5 1.422(2) . ?
C6 C1 1.411(2) . ?
C7 C12 1.515(2) . ?
C18 C17 1.393(2) . ?
C12 H12 0.9800 . ?
C12 C24 1.539(2) . ?
C9 C10 1.359(2) . ?
C25 H25 0.9800 . ?
C25 C24 1.516(2) . ?
C24 H24 0.9800 . ?
C24 C26 1.526(2) . ?
C5 C10 1.412(3) . ?
C5 C4 1.417(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C29 C34 1.400(2) . ?
C29 C30 1.385(3) . ?
C10 H10 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.505(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.524(3) . ?
C34 C35 1.504(3) . ?
C34 C33 1.390(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.371(3) . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.363(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.394(3) . ?
C3 H3 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.378(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.373(3) . ?
C32 H32 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.515(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.506(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.512(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.505(4) . ?
C22 C23 1.512(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.505(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.510(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
