#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/26/7242622.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_7242622
loop_
_publ_author_name
'Yue, Erlin'
'Cao, Furong'
'Zhang, Jun'
'Zhang, Wenjuan'
'Jiang, Youshu'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Bimetallic aluminum complexes bearing novel
 spiro-phenanthrene-monoketone/OH derivatives: synthesis, characterization
 and the ring-opening polymerization of ε-caprolactone
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              13274
_journal_page_last               13281
_journal_paper_doi               10.1039/D1RA01288F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C25 H23 N O'
_chemical_formula_weight         353.44
_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
_audit_update_record
;
2021-02-13 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.2698(19)
_cell_length_b                   18.914(4)
_cell_length_c                   21.689(4)
_cell_measurement_reflns_used    12037
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4847
_cell_measurement_theta_min      2.1536
_cell_volume                     3794.0(13)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24614
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         1.430
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.183
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.1071
_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)+(0.0680P)²+9.8990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7239
_reflns_number_total             8656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra01288f2.cif
_cod_data_source_block           L5_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242622
_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   0.971
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014-3
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 0.4234(3) 0.69199(13) 0.28817(11) 0.0371(6) Uani 1 1 d . . . . .
N1 N 0.2561(3) 0.74877(15) 0.37319(14) 0.0323(6) Uani 1 1 d . . . . .
H1 H 0.1835 0.7741 0.3569 0.039 Uiso 1 1 calc R U . . .
C1 C 0.7781(4) 0.8734(3) 0.30544(19) 0.0513(11) Uani 1 1 d . . . . .
H1A H 0.8047 0.9195 0.3193 0.062 Uiso 1 1 calc R U . . .
O2 O 0.2316(3) 0.66046(13) 0.75382(11) 0.0381(6) Uani 1 1 d . . . . .
N2 N 0.2134(3) 0.77702(15) 0.67987(13) 0.0320(6) Uani 1 1 d . . . . .
H2A H 0.2122 0.7923 0.7182 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8685(5) 0.8361(3) 0.2686(2) 0.0606(13) Uani 1 1 d . . . . .
H2 H 0.9578 0.8564 0.2587 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8305(4) 0.7699(3) 0.24604(19) 0.0543(12) Uani 1 1 d . . . . .
H3 H 0.8932 0.7448 0.2209 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7011(4) 0.7406(2) 0.26027(17) 0.0425(9) Uani 1 1 d . . . . .
H4 H 0.6723 0.6959 0.2437 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6112(4) 0.77692(19) 0.29946(15) 0.0342(8) Uani 1 1 d . . . . .
C6 C 0.6489(4) 0.8438(2) 0.32232(17) 0.0404(9) Uani 1 1 d . . . . .
C7 C 0.5512(4) 0.88230(19) 0.36201(17) 0.0385(8) Uani 1 1 d . . . . .
C8 C 0.5740(5) 0.9537(2) 0.3779(2) 0.0559(11) Uani 1 1 d . . . . .
H8 H 0.6535 0.9783 0.3626 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4826(6) 0.9887(2) 0.4153(3) 0.0668(14) Uani 1 1 d . . . . .
H9 H 0.5007 1.0367 0.4260 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3660(5) 0.9546(2) 0.4373(2) 0.0611(12) Uani 1 1 d . . . . .
H10 H 0.3025 0.9792 0.4624 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3411(4) 0.8838(2) 0.4225(2) 0.0487(10) Uani 1 1 d . . . . .
H11 H 0.2605 0.8602 0.4378 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4326(4) 0.84745(18) 0.38570(17) 0.0346(7) Uani 1 1 d . . . . .
C13 C 0.4091(3) 0.76898(18) 0.37517(15) 0.0307(7) Uani 1 1 d . . . . .
C14 C 0.4767(3) 0.74201(18) 0.31683(15) 0.0301(7) Uani 1 1 d . . . . .
C15 C 0.4769(4) 0.72664(19) 0.43351(16) 0.0329(7) Uani 1 1 d . . . . .
H15 H 0.4721 0.7577 0.4706 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6325(4) 0.7011(2) 0.43115(18) 0.0447(9) Uani 1 1 d . . . . .
H16A H 0.6967 0.7418 0.4278 0.067 Uiso 1 1 calc R U . . .
H16B H 0.6607 0.6747 0.4690 0.067 Uiso 1 1 calc R U . . .
H16C H 0.6399 0.6702 0.3952 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3678(3) 0.66720(17) 0.43882(15) 0.0302(7) Uani 1 1 d . . . . .
C18 C 0.2444(3) 0.68284(18) 0.40126(15) 0.0306(7) Uani 1 1 d . . . . .
C19 C 0.1265(4) 0.63648(18) 0.39688(16) 0.0325(7) Uani 1 1 d . . . . .
C20 C 0.1382(4) 0.57622(19) 0.43382(17) 0.0374(8) Uani 1 1 d . . . . .
H20 H 0.0599 0.5437 0.4317 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2581(4) 0.56103(19) 0.47358(16) 0.0350(8) Uani 1 1 d . . . . .
C22 C 0.3755(4) 0.60741(19) 0.47543(16) 0.0340(8) Uani 1 1 d . . . . .
H22 H 0.4597 0.5979 0.5016 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2615(5) 0.4957(2) 0.5142(2) 0.0489(10) Uani 1 1 d . . . . .
H23A H 0.3538 0.4937 0.5389 0.073 Uiso 1 1 calc R U . . .
H23B H 0.1819 0.4978 0.5417 0.073 Uiso 1 1 calc R U . . .
H23C H 0.2508 0.4534 0.4881 0.073 Uiso 1 1 calc R U . . .
C24 C -0.0023(4) 0.6535(2) 0.35325(18) 0.0389(8) Uani 1 1 d . . . . .
H24A H 0.0332 0.6710 0.3140 0.047 Uiso 1 1 calc R U . . .
H24B H -0.0571 0.6924 0.3713 0.047 Uiso 1 1 calc R U . . .
C25 C -0.1049(5) 0.5928(2) 0.3386(2) 0.0556(11) Uani 1 1 d . . . . .
H25A H -0.1846 0.6089 0.3101 0.083 Uiso 1 1 calc R U . . .
H25B H -0.0530 0.5543 0.3195 0.083 Uiso 1 1 calc R U . . .
H25C H -0.1435 0.5758 0.3769 0.083 Uiso 1 1 calc R U . . .
C26 C 0.5995(4) 0.5474(2) 0.64681(18) 0.0412(9) Uani 1 1 d . . . . .
H26 H 0.6746 0.5512 0.6193 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5768(4) 0.4837(2) 0.6757(2) 0.0486(10) Uani 1 1 d . . . . .
H27 H 0.6350 0.4440 0.6672 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4693(4) 0.4772(2) 0.7169(2) 0.0482(10) Uani 1 1 d . . . . .
H28 H 0.4560 0.4336 0.7376 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3825(4) 0.53416(19) 0.72776(18) 0.0396(8) Uani 1 1 d . . . . .
H29 H 0.3089 0.5297 0.7559 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4016(3) 0.59852(18) 0.69771(16) 0.0311(7) Uani 1 1 d . . . . .
C31 C 0.5134(4) 0.60685(19) 0.65750(15) 0.0323(7) Uani 1 1 d . . . . .
C32 C 0.5436(3) 0.67757(19) 0.63308(15) 0.0312(7) Uani 1 1 d . . . . .
C33 C 0.6761(3) 0.6930(2) 0.60858(16) 0.0363(8) Uani 1 1 d . . . . .
H33 H 0.7441 0.6560 0.6044 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7103(4) 0.7599(2) 0.59044(19) 0.0479(10) Uani 1 1 d . . . . .
H34 H 0.8010 0.7688 0.5740 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6127(4) 0.8147(2) 0.5960(2) 0.0509(11) Uani 1 1 d . . . . .
H35 H 0.6361 0.8612 0.5835 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4801(4) 0.8010(2) 0.62003(19) 0.0438(9) Uani 1 1 d . . . . .
H36 H 0.4133 0.8386 0.6241 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4439(3) 0.73326(18) 0.63817(15) 0.0301(7) Uani 1 1 d . . . . .
C38 C 0.2934(3) 0.71582(18) 0.65944(15) 0.0297(7) Uani 1 1 d . . . . .
C39 C 0.3038(3) 0.65820(18) 0.70865(15) 0.0301(7) Uani 1 1 d . . . . .
C40 C 0.1972(4) 0.69007(19) 0.60024(16) 0.0339(7) Uani 1 1 d . . . . .
H40 H 0.2596 0.6705 0.5685 0.041 Uiso 1 1 calc R U . . .
C41 C 0.0791(4) 0.6372(2) 0.61411(18) 0.0396(8) Uani 1 1 d . . . . .
H41A H 0.1236 0.5924 0.6277 0.059 Uiso 1 1 calc R U . . .
H41B H 0.0221 0.6561 0.6468 0.059 Uiso 1 1 calc R U . . .
H41C H 0.0159 0.6293 0.5767 0.059 Uiso 1 1 calc R U . . .
C42 C 0.1328(3) 0.7602(2) 0.57902(16) 0.0344(8) Uani 1 1 d . . . . .
C43 C 0.1388(3) 0.80731(19) 0.62799(16) 0.0321(7) Uani 1 1 d . . . . .
C44 C 0.0738(4) 0.87375(19) 0.62373(18) 0.0382(8) Uani 1 1 d . . . . .
C45 C 0.0088(4) 0.8915(2) 0.56590(19) 0.0438(9) Uani 1 1 d . . . . .
H45 H -0.0350 0.9367 0.5609 0.053 Uiso 1 1 calc R U . . .
C46 C 0.0049(4) 0.8463(2) 0.51505(19) 0.0441(9) Uani 1 1 d . . . . .
C47 C 0.0661(4) 0.7790(2) 0.52199(17) 0.0406(9) Uani 1 1 d . . . . .
H47 H 0.0622 0.7467 0.4884 0.049 Uiso 1 1 calc R U . . .
C48 C -0.0677(5) 0.8685(3) 0.4534(2) 0.0599(12) Uani 1 1 d . . . . .
H48A H -0.0597 0.8302 0.4234 0.090 Uiso 1 1 calc R U . . .
H48B H -0.1700 0.8786 0.4583 0.090 Uiso 1 1 calc R U . . .
H48C H -0.0204 0.9110 0.4386 0.090 Uiso 1 1 calc R U . . .
C49 C 0.0744(4) 0.9215(2) 0.6799(2) 0.0459(9) Uani 1 1 d . . . . .
H49A H 0.0668 0.8916 0.7170 0.055 Uiso 1 1 calc R U . . .
H49B H 0.1688 0.9461 0.6845 0.055 Uiso 1 1 calc R U . . .
C50 C -0.0440(5) 0.9764(3) 0.6788(2) 0.0625(13) Uani 1 1 d . . . . .
H50A H -0.0344 1.0044 0.7168 0.094 Uiso 1 1 calc R U . . .
H50B H -0.0361 1.0076 0.6431 0.094 Uiso 1 1 calc R U . . .
H50C H -0.1384 0.9529 0.6757 0.094 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
_geom_angle_publ_flag
C18 N1 C13 108.9(3) . . ?
C18 N1 H1 125.6 . . ?
C13 N1 H1 125.6 . . ?
C2 C1 C6 120.6(4) . . ?
C2 C1 H1A 119.7 . . ?
C6 C1 H1A 119.7 . . ?
C43 N2 C38 108.3(3) . . ?
C43 N2 H2A 125.9 . . ?
C38 N2 H2A 125.9 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 C14 120.6(3) . . ?
C4 C5 C14 118.6(3) . . ?
C1 C6 C5 118.0(4) . . ?
C1 C6 C7 121.7(4) . . ?
C5 C6 C7 120.3(3) . . ?
C8 C7 C12 117.9(4) . . ?
C8 C7 C6 121.8(4) . . ?
C12 C7 C6 120.3(3) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 C13 119.1(3) . . ?
C7 C12 C13 120.7(3) . . ?
N1 C13 C12 112.8(3) . . ?
N1 C13 C14 109.7(3) . . ?
C12 C13 C14 112.8(3) . . ?
N1 C13 C15 102.8(3) . . ?
C12 C13 C15 109.2(3) . . ?
C14 C13 C15 109.1(3) . . ?
O1 C14 C5 122.4(3) . . ?
O1 C14 C13 120.3(3) . . ?
C5 C14 C13 117.3(3) . . ?
C17 C15 C16 113.8(3) . . ?
C17 C15 C13 101.7(3) . . ?
C16 C15 C13 117.2(3) . . ?
C17 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C13 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 121.3(3) . . ?
C22 C17 C15 129.8(3) . . ?
C18 C17 C15 108.9(3) . . ?
C17 C18 N1 111.1(3) . . ?
C17 C18 C19 121.0(3) . . ?
N1 C18 C19 127.9(3) . . ?
C20 C19 C18 116.3(3) . . ?
C20 C19 C24 124.3(3) . . ?
C18 C19 C24 119.4(3) . . ?
C21 C20 C19 123.6(3) . . ?
C21 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C23 120.9(3) . . ?
C22 C21 C23 120.7(3) . . ?
C17 C22 C21 119.2(3) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 C25 115.5(3) . . ?
C19 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
C19 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C31 C26 H26 119.4 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 C39 119.5(3) . . ?
C31 C30 C39 120.0(3) . . ?
C26 C31 C30 117.5(3) . . ?
C26 C31 C32 122.9(3) . . ?
C30 C31 C32 119.4(3) . . ?
C33 C32 C37 118.0(3) . . ?
C33 C32 C31 121.2(3) . . ?
C37 C32 C31 120.6(3) . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C32 119.7(3) . . ?
C36 C37 C38 121.7(3) . . ?
C32 C37 C38 118.5(3) . . ?
N2 C38 C39 111.3(3) . . ?
N2 C38 C37 114.3(3) . . ?
C39 C38 C37 110.4(3) . . ?
N2 C38 C40 102.6(3) . . ?
C39 C38 C40 110.6(3) . . ?
C37 C38 C40 107.2(3) . . ?
O2 C39 C30 122.0(3) . . ?
O2 C39 C38 121.6(3) . . ?
C30 C39 C38 116.4(3) . . ?
C42 C40 C41 111.1(3) . . ?
C42 C40 C38 99.5(3) . . ?
C41 C40 C38 114.3(3) . . ?
C42 C40 H40 110.5 . . ?
C41 C40 H40 110.5 . . ?
C38 C40 H40 110.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120.6(3) . . ?
C43 C42 C40 109.7(3) . . ?
C47 C42 C40 129.6(3) . . ?
C42 C43 C44 122.3(3) . . ?
C42 C43 N2 110.1(3) . . ?
C44 C43 N2 127.5(3) . . ?
C43 C44 C45 115.8(3) . . ?
C43 C44 C49 120.4(3) . . ?
C45 C44 C49 123.8(3) . . ?
C46 C45 C44 123.4(4) . . ?
C46 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C45 C46 C47 119.0(4) . . ?
C45 C46 C48 121.0(4) . . ?
C47 C46 C48 120.0(4) . . ?
C42 C47 C46 118.8(4) . . ?
C42 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C44 115.7(4) . . ?
C50 C49 H49A 108.4 . . ?
C44 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C44 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 C14 1.218(4) . ?
N1 C18 1.395(4) . ?
N1 C13 1.467(4) . ?
N1 H1 0.8800 . ?
C1 C2 1.390(7) . ?
C1 C6 1.393(5) . ?
C1 H1A 0.9500 . ?
O2 C39 1.224(4) . ?
N2 C43 1.403(4) . ?
N2 C38 1.460(4) . ?
N2 H2A 0.8800 . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 C14 1.482(5) . ?
C6 C7 1.482(5) . ?
C7 C8 1.406(5) . ?
C7 C12 1.409(5) . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.515(5) . ?
C13 C14 1.536(4) . ?
C13 C15 1.591(5) . ?
C15 C17 1.522(5) . ?
C15 C16 1.525(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.381(5) . ?
C17 C18 1.391(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.393(5) . ?
C19 C24 1.507(5) . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C21 C23 1.516(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.510(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.380(6) . ?
C26 C31 1.407(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(4) . ?
C30 C39 1.477(5) . ?
C31 C32 1.472(5) . ?
C32 C33 1.402(4) . ?
C32 C37 1.411(5) . ?
C33 C34 1.369(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.534(4) . ?
C38 C39 1.524(5) . ?
C38 C40 1.590(5) . ?
C40 C42 1.513(5) . ?
C40 C41 1.527(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.385(5) . ?
C42 C47 1.391(5) . ?
C43 C44 1.394(5) . ?
C44 C45 1.395(6) . ?
C44 C49 1.517(5) . ?
C45 C46 1.394(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(6) . ?
C46 C48 1.515(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.510(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
C6 C1 C2 C3 2.2(7) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 -2.4(6) . . . . ?
C3 C4 C5 C6 2.5(5) . . . . ?
C3 C4 C5 C14 -176.4(3) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
C2 C1 C6 C7 179.5(4) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C14 C5 C6 C1 178.7(3) . . . . ?
C4 C5 C6 C7 178.2(3) . . . . ?
C14 C5 C6 C7 -2.9(5) . . . . ?
C1 C6 C7 C8 8.5(6) . . . . ?
C5 C6 C7 C8 -169.8(4) . . . . ?
C1 C6 C7 C12 -170.7(4) . . . . ?
C5 C6 C7 C12 10.9(5) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
C6 C7 C8 C9 -179.5(4) . . . . ?
C7 C8 C9 C10 -0.9(8) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C7 -0.9(6) . . . . ?
C10 C11 C12 C13 174.9(4) . . . . ?
C8 C7 C12 C11 1.1(6) . . . . ?
C6 C7 C12 C11 -179.6(4) . . . . ?
C8 C7 C12 C13 -174.6(3) . . . . ?
C6 C7 C12 C13 4.7(5) . . . . ?
C18 N1 C13 C12 -143.3(3) . . . . ?
C18 N1 C13 C14 90.1(3) . . . . ?
C18 N1 C13 C15 -25.8(3) . . . . ?
C11 C12 C13 N1 33.7(5) . . . . ?
C7 C12 C13 N1 -150.6(3) . . . . ?
C11 C12 C13 C14 158.6(3) . . . . ?
C7 C12 C13 C14 -25.6(5) . . . . ?
C11 C12 C13 C15 -80.0(4) . . . . ?
C7 C12 C13 C15 95.8(4) . . . . ?
C6 C5 C14 O1 163.4(3) . . . . ?
C4 C5 C14 O1 -17.7(5) . . . . ?
C6 C5 C14 C13 -19.6(5) . . . . ?
C4 C5 C14 C13 159.3(3) . . . . ?
N1 C13 C14 O1 -23.6(4) . . . . ?
C12 C13 C14 O1 -150.3(3) . . . . ?
C15 C13 C14 O1 88.3(4) . . . . ?
N1 C13 C14 C5 159.3(3) . . . . ?
C12 C13 C14 C5 32.6(4) . . . . ?
C15 C13 C14 C5 -88.8(3) . . . . ?
N1 C13 C15 C17 22.6(3) . . . . ?
C12 C13 C15 C17 142.6(3) . . . . ?
C14 C13 C15 C17 -93.8(3) . . . . ?
N1 C13 C15 C16 147.3(3) . . . . ?
C12 C13 C15 C16 -92.7(4) . . . . ?
C14 C13 C15 C16 30.9(4) . . . . ?
C16 C15 C17 C22 43.5(5) . . . . ?
C13 C15 C17 C22 170.4(3) . . . . ?
C16 C15 C17 C18 -139.6(3) . . . . ?
C13 C15 C17 C18 -12.7(3) . . . . ?
C22 C17 C18 N1 174.3(3) . . . . ?
C15 C17 C18 N1 -2.9(4) . . . . ?
C22 C17 C18 C19 -3.4(5) . . . . ?
C15 C17 C18 C19 179.4(3) . . . . ?
C13 N1 C18 C17 19.1(4) . . . . ?
C13 N1 C18 C19 -163.4(3) . . . . ?
C17 C18 C19 C20 2.5(5) . . . . ?
N1 C18 C19 C20 -174.8(3) . . . . ?
C17 C18 C19 C24 -176.9(3) . . . . ?
N1 C18 C19 C24 5.8(5) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C24 C19 C20 C21 179.6(3) . . . . ?
C19 C20 C21 C22 -2.0(5) . . . . ?
C19 C20 C21 C23 177.8(3) . . . . ?
C18 C17 C22 C21 1.4(5) . . . . ?
C15 C17 C22 C21 178.0(3) . . . . ?
C20 C21 C22 C17 1.2(5) . . . . ?
C23 C21 C22 C17 -178.7(3) . . . . ?
C20 C19 C24 C25 -15.1(5) . . . . ?
C18 C19 C24 C25 164.2(3) . . . . ?
C31 C26 C27 C28 -1.1(6) . . . . ?
C26 C27 C28 C29 1.8(6) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 -2.3(6) . . . . ?
C28 C29 C30 C39 178.0(3) . . . . ?
C27 C26 C31 C30 -1.2(5) . . . . ?
C27 C26 C31 C32 173.2(4) . . . . ?
C29 C30 C31 C26 2.9(5) . . . . ?
C39 C30 C31 C26 -177.4(3) . . . . ?
C29 C30 C31 C32 -171.8(3) . . . . ?
C39 C30 C31 C32 7.9(5) . . . . ?
C26 C31 C32 C33 -13.3(5) . . . . ?
C30 C31 C32 C33 161.0(3) . . . . ?
C26 C31 C32 C37 171.7(3) . . . . ?
C30 C31 C32 C37 -14.0(5) . . . . ?
C37 C32 C33 C34 0.6(5) . . . . ?
C31 C32 C33 C34 -174.5(3) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C34 C35 C36 C37 -0.4(7) . . . . ?
C35 C36 C37 C32 0.9(6) . . . . ?
C35 C36 C37 C38 -174.6(4) . . . . ?
C33 C32 C37 C36 -1.1(5) . . . . ?
C31 C32 C37 C36 174.1(3) . . . . ?
C33 C32 C37 C38 174.6(3) . . . . ?
C31 C32 C37 C38 -10.2(5) . . . . ?
C43 N2 C38 C39 -147.3(3) . . . . ?
C43 N2 C38 C37 86.7(3) . . . . ?
C43 N2 C38 C40 -28.9(3) . . . . ?
C36 C37 C38 N2 -20.8(5) . . . . ?
C32 C37 C38 N2 163.7(3) . . . . ?
C36 C37 C38 C39 -147.2(3) . . . . ?
C32 C37 C38 C39 37.2(4) . . . . ?
C36 C37 C38 C40 92.2(4) . . . . ?
C32 C37 C38 C40 -83.3(4) . . . . ?
C29 C30 C39 O2 19.2(5) . . . . ?
C31 C30 C39 O2 -160.5(3) . . . . ?
C29 C30 C39 C38 -158.8(3) . . . . ?
C31 C30 C39 C38 21.5(4) . . . . ?
N2 C38 C39 O2 11.5(4) . . . . ?
C37 C38 C39 O2 139.6(3) . . . . ?
C40 C38 C39 O2 -102.0(3) . . . . ?
N2 C38 C39 C30 -170.6(3) . . . . ?
C37 C38 C39 C30 -42.5(4) . . . . ?
C40 C38 C39 C30 76.0(3) . . . . ?
N2 C38 C40 C42 29.6(3) . . . . ?
C39 C38 C40 C42 148.4(3) . . . . ?
C37 C38 C40 C42 -91.1(3) . . . . ?
N2 C38 C40 C41 -88.9(3) . . . . ?
C39 C38 C40 C41 29.9(4) . . . . ?
C37 C38 C40 C41 150.3(3) . . . . ?
C41 C40 C42 C43 99.2(3) . . . . ?
C38 C40 C42 C43 -21.6(3) . . . . ?
C41 C40 C42 C47 -76.4(4) . . . . ?
C38 C40 C42 C47 162.7(3) . . . . ?
C47 C42 C43 C44 2.9(5) . . . . ?
C40 C42 C43 C44 -173.2(3) . . . . ?
C47 C42 C43 N2 -178.8(3) . . . . ?
C40 C42 C43 N2 5.0(4) . . . . ?
C38 N2 C43 C42 16.1(4) . . . . ?
C38 N2 C43 C44 -165.7(3) . . . . ?
C42 C43 C44 C45 -3.3(5) . . . . ?
N2 C43 C44 C45 178.7(3) . . . . ?
C42 C43 C44 C49 175.8(3) . . . . ?
N2 C43 C44 C49 -2.2(5) . . . . ?
C43 C44 C45 C46 1.1(5) . . . . ?
C49 C44 C45 C46 -177.9(4) . . . . ?
C44 C45 C46 C47 1.5(6) . . . . ?
C44 C45 C46 C48 179.8(4) . . . . ?
C43 C42 C47 C46 -0.1(5) . . . . ?
C40 C42 C47 C46 175.2(3) . . . . ?
C45 C46 C47 C42 -2.0(5) . . . . ?
C48 C46 C47 C42 179.7(3) . . . . ?
C43 C44 C49 C50 -156.4(4) . . . . ?
C45 C44 C49 C50 22.7(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342128
