#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:54:20 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558618.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_1558618
loop_
_publ_author_name
'Ling, Xia'
'Huang, Letao'
'Li, Youzhen'
'Wan, Qing'
'Wang, Zhiming'
'Qin, Anjun'
'Gao, Meng'
'Tang, Ben Zhong'
_publ_section_title
;
 Photoactivatable dihydroalkaloids for cancer cell imaging and
 chemotherapy with high spatiotemporal resolution
;
_journal_issue                   10
_journal_name_full               'Materials Horizons'
_journal_page_first              2696
_journal_page_last               2701
_journal_paper_doi               10.1039/D0MH00931H
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         'C20 H15 N O4'
_chemical_formula_sum            'C20 H15 N O4'
_chemical_formula_weight         333.33
_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             2019-08-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-15 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                103.6680(10)
_cell_angle_beta                 100.3310(10)
_cell_angle_gamma                103.7570(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3078(3)
_cell_length_b                   10.2556(3)
_cell_length_c                   17.4870(5)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.48
_cell_volume                     1525.61(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33109
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_min         2.326
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9366.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.043
_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     453
_refine_ls_number_reflns         8523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0614P)²+0.4195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7047
_reflns_number_total             8523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0mh00931h3.cif
_cod_data_source_block           190829_dhsan_0m
_cod_depositor_comments
'Adding full bibliography for 1558616--1558618.cif.'
_cod_database_code               1558618
_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   0.980
_shelx_estimated_absorpt_t_min   0.968
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C19(H19A,H19B), C21(H21A,H21B), C28(H28A,H28B),
 C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C11(H11), C12(H12), C15(H15), C18(H18), C24(H24), C25(H25),
 C31(H31), C32(H32), C35(H35), C38(H38)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_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
O1 O 0.19850(11) 0.72204(10) 0.53143(6) 0.0353(2) Uani 1 1 d . . . . .
O2 O 0.00099(11) 0.76105(10) 0.58933(6) 0.0395(2) Uani 1 1 d . . . . .
O3 O 0.77770(10) 0.09342(10) 0.59640(6) 0.0378(2) Uani 1 1 d . . . . .
O4 O 0.66136(11) -0.08062(10) 0.64691(7) 0.0418(2) Uani 1 1 d . . . . .
N1 N 0.46181(11) 0.44874(10) 0.59855(6) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.08614(14) 0.79577(13) 0.53232(8) 0.0314(3) Uani 1 1 d . . . . .
H1A H 0.016852 0.768164 0.477434 0.038 Uiso 1 1 calc R . . . .
H1B H 0.136290 0.898202 0.548663 0.038 Uiso 1 1 calc R . . . .
C2 C 0.16328(13) 0.63011(12) 0.57560(7) 0.0260(2) Uani 1 1 d . . . . .
C3 C 0.04493(13) 0.65243(12) 0.61000(7) 0.0287(2) Uani 1 1 d . . . . .
C4 C -0.01096(13) 0.57414(13) 0.65766(8) 0.0313(3) Uani 1 1 d . . . . .
H4 H -0.091916 0.589945 0.681262 0.038 Uiso 1 1 calc R . . . .
C5 C 0.05636(13) 0.47001(12) 0.67002(7) 0.0275(2) Uani 1 1 d . . . . .
H5 H 0.021061 0.414642 0.703202 0.033 Uiso 1 1 calc R . . . .
C6 C 0.17440(12) 0.44566(12) 0.63461(7) 0.0231(2) Uani 1 1 d . . . . .
C7 C 0.23065(12) 0.52845(12) 0.58619(7) 0.0243(2) Uani 1 1 d . . . . .
C8 C 0.35475(14) 0.49602(13) 0.54712(7) 0.0287(2) Uani 1 1 d . . . . .
H8A H 0.307634 0.422090 0.494549 0.034 Uiso 1 1 calc R . . . .
H8B H 0.411683 0.581151 0.535875 0.034 Uiso 1 1 calc R . . . .
C9 C 0.38258(12) 0.33535(11) 0.62419(6) 0.0224(2) Uani 1 1 d . . . . .
C10 C 0.24222(12) 0.33156(11) 0.64228(6) 0.0222(2) Uani 1 1 d . . . . .
C11 C 0.16797(12) 0.21768(12) 0.66752(7) 0.0248(2) Uani 1 1 d . . . . .
H11 H 0.070064 0.212019 0.677622 0.030 Uiso 1 1 calc R . . . .
C12 C 0.23478(13) 0.11599(12) 0.67754(7) 0.0260(2) Uani 1 1 d . . . . .
H12 H 0.184247 0.042666 0.696520 0.031 Uiso 1 1 calc R . . . .
C13 C 0.37804(13) 0.11757(12) 0.66021(7) 0.0243(2) Uani 1 1 d . . . . .
C14 C 0.45225(12) 0.22778(11) 0.63114(6) 0.0224(2) Uani 1 1 d . . . . .
C15 C 0.59127(13) 0.22658(12) 0.60737(7) 0.0261(2) Uani 1 1 d . . . . .
H15 H 0.642632 0.298775 0.587870 0.031 Uiso 1 1 calc R . . . .
C16 C 0.64635(13) 0.11747(12) 0.61398(8) 0.0283(2) Uani 1 1 d . . . . .
C17 C 0.57501(14) 0.01090(12) 0.64448(8) 0.0302(2) Uani 1 1 d . . . . .
C18 C 0.44401(14) 0.00794(12) 0.66824(8) 0.0296(2) Uani 1 1 d . . . . .
H18 H 0.397916 -0.064144 0.689377 0.036 Uiso 1 1 calc R . . . .
C19 C 0.76848(17) -0.04576(14) 0.60025(10) 0.0402(3) Uani 1 1 d . . . . .
H19A H 0.869900 -0.050465 0.626425 0.048 Uiso 1 1 calc R . . . .
H19B H 0.733868 -0.112477 0.544861 0.048 Uiso 1 1 calc R . . . .
C20 C 0.56451(14) 0.56348(13) 0.66781(9) 0.0347(3) Uani 1 1 d . . . . .
H20A H 0.504728 0.602217 0.703088 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.620400 0.637190 0.648147 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.637171 0.527854 0.698589 0.052 Uiso 1 1 calc GR . . . .
O5 O 0.15473(11) 0.68336(10) 0.96789(6) 0.0388(2) Uani 1 1 d . . . . .
O6 O -0.08642(11) 0.66776(11) 0.89507(7) 0.0410(2) Uani 1 1 d . . . . .
O7 O 0.68185(12) -0.00214(11) 0.91817(8) 0.0514(3) Uani 1 1 d . . . . .
O8 O 0.52202(13) -0.22857(11) 0.85952(8) 0.0495(3) Uani 1 1 d . . . . .
N2 N 0.36030(11) 0.34529(10) 0.91601(6) 0.02539(19) Uani 1 1 d . . . . .
C21 C 0.04431(16) 0.75790(14) 0.95922(8) 0.0338(3) Uani 1 1 d . . . . .
H21A H 0.088045 0.844808 0.945565 0.041 Uiso 1 1 calc R . . . .
H21B H 0.013668 0.784147 1.010762 0.041 Uiso 1 1 calc R . . . .
C22 C 0.08095(14) 0.54769(13) 0.92094(7) 0.0286(2) Uani 1 1 d . . . . .
C23 C -0.06343(14) 0.53739(14) 0.87782(8) 0.0309(2) Uani 1 1 d . . . . .
C24 C -0.16030(14) 0.41235(15) 0.82630(8) 0.0331(3) Uani 1 1 d . . . . .
H24 H -0.259552 0.405766 0.797189 0.040 Uiso 1 1 calc R . . . .
C25 C -0.10617(13) 0.29502(14) 0.81860(7) 0.0295(2) Uani 1 1 d . . . . .
H25 H -0.170093 0.206883 0.783144 0.035 Uiso 1 1 calc R . . . .
C26 C 0.03901(13) 0.30384(12) 0.86154(7) 0.0246(2) Uani 1 1 d . . . . .
C27 C 0.13619(13) 0.43433(12) 0.91478(7) 0.0260(2) Uani 1 1 d . . . . .
C28 C 0.28952(13) 0.43894(12) 0.96282(7) 0.0278(2) Uani 1 1 d . . . . .
H28A H 0.357995 0.536287 0.979978 0.033 Uiso 1 1 calc R . . . .
H28B H 0.277129 0.411620 1.012433 0.033 Uiso 1 1 calc R . . . .
C29 C 0.25803(12) 0.20648(11) 0.88119(7) 0.0236(2) Uani 1 1 d . . . . .
C30 C 0.10112(13) 0.18284(12) 0.85500(7) 0.0244(2) Uani 1 1 d . . . . .
C31 C 0.00576(13) 0.04306(12) 0.82073(7) 0.0280(2) Uani 1 1 d . . . . .
H31 H -0.101642 0.025896 0.804182 0.034 Uiso 1 1 calc R . . . .
C32 C 0.06524(14) -0.06806(13) 0.81094(8) 0.0307(2) Uani 1 1 d . . . . .
H32 H -0.001237 -0.160675 0.786173 0.037 Uiso 1 1 calc R . . . .
C33 C 0.22456(14) -0.04704(12) 0.83720(7) 0.0278(2) Uani 1 1 d . . . . .
C34 C 0.32284(13) 0.09237(12) 0.87363(7) 0.0258(2) Uani 1 1 d . . . . .
C35 C 0.48315(14) 0.11651(13) 0.90328(8) 0.0315(2) Uani 1 1 d . . . . .
H35 H 0.550908 0.208661 0.927720 0.038 Uiso 1 1 calc R . . . .
C36 C 0.53417(15) 0.00156(14) 0.89489(8) 0.0347(3) Uani 1 1 d . . . . .
C37 C 0.43734(16) -0.13596(13) 0.85889(8) 0.0347(3) Uani 1 1 d . . . . .
C38 C 0.28479(16) -0.16395(13) 0.82950(8) 0.0338(3) Uani 1 1 d . . . . .
H38 H 0.220575 -0.257456 0.804794 0.041 Uiso 1 1 calc R . . . .
C39 C 0.67460(19) -0.14614(16) 0.90216(11) 0.0474(4) Uani 1 1 d . . . . .
H39A H 0.703806 -0.168247 0.953843 0.057 Uiso 1 1 calc R . . . .
H39B H 0.746338 -0.167424 0.868915 0.057 Uiso 1 1 calc R . . . .
C40 C 0.42185(14) 0.40286(13) 0.85507(8) 0.0318(3) Uani 1 1 d . . . . .
H40A H 0.468109 0.337569 0.825114 0.048 Uiso 1 1 calc GR . . . .
H40B H 0.499444 0.493450 0.882410 0.048 Uiso 1 1 calc GR . . . .
H40C H 0.338976 0.415877 0.817128 0.048 Uiso 1 1 calc GR . . . .
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
C2 O1 C1 105.46(9) . . ?
C3 O2 C1 105.51(9) . . ?
C16 O3 C19 105.27(10) . . ?
C17 O4 C19 105.04(10) . . ?
C9 N1 C8 111.19(9) . . ?
C9 N1 C20 111.48(9) . . ?
C20 N1 C8 112.48(10) . . ?
O1 C1 O2 108.20(10) . . ?
O1 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
O2 C1 H1A 110.1 . . ?
O2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
O1 C2 C3 110.36(10) . . ?
C7 C2 O1 127.20(10) . . ?
C7 C2 C3 122.45(11) . . ?
O2 C3 C2 109.48(11) . . ?
C4 C3 O2 128.84(11) . . ?
C4 C3 C2 121.67(11) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.17(10) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.46(11) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 120.25(10) . . ?
C5 C6 C10 123.06(10) . . ?
C7 C6 C10 116.64(9) . . ?
C2 C7 C6 116.98(10) . . ?
C2 C7 C8 124.39(10) . . ?
C6 C7 C8 118.58(10) . . ?
N1 C8 C7 112.28(9) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 N1 120.76(9) . . ?
C10 C9 C14 121.21(10) . . ?
C14 C9 N1 118.03(9) . . ?
C9 C10 C6 119.42(10) . . ?
C9 C10 C11 118.90(10) . . ?
C11 C10 C6 121.68(9) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.06(10) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.30(10) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 118.79(10) . . ?
C12 C13 C18 120.69(10) . . ?
C18 C13 C14 120.47(10) . . ?
C9 C14 C13 118.65(10) . . ?
C9 C14 C15 121.23(10) . . ?
C13 C14 C15 120.10(10) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 C14 116.86(10) . . ?
C16 C15 H15 121.6 . . ?
O3 C16 C17 108.99(10) . . ?
C15 C16 O3 128.07(11) . . ?
C15 C16 C17 122.90(11) . . ?
O4 C17 C16 109.08(11) . . ?
C18 C17 O4 128.47(11) . . ?
C18 C17 C16 122.42(11) . . ?
C13 C18 H18 121.4 . . ?
C17 C18 C13 117.19(11) . . ?
C17 C18 H18 121.4 . . ?
O3 C19 O4 107.38(10) . . ?
O3 C19 H19A 110.2 . . ?
O3 C19 H19B 110.2 . . ?
O4 C19 H19A 110.2 . . ?
O4 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 O5 C21 105.40(10) . . ?
C23 O6 C21 105.53(9) . . ?
C36 O7 C39 106.23(11) . . ?
C37 O8 C39 106.12(10) . . ?
C28 N2 C40 111.85(9) . . ?
C29 N2 C28 111.36(9) . . ?
C29 N2 C40 112.41(9) . . ?
O5 C21 O6 108.09(10) . . ?
O5 C21 H21A 110.1 . . ?
O5 C21 H21B 110.1 . . ?
O6 C21 H21A 110.1 . . ?
O6 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O5 C22 C23 110.57(10) . . ?
C27 C22 O5 127.15(11) . . ?
C27 C22 C23 122.28(12) . . ?
O6 C23 C22 109.32(12) . . ?
C24 C23 O6 128.76(11) . . ?
C24 C23 C22 121.91(11) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 116.91(11) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.81(12) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 120.00(11) . . ?
C25 C26 C30 123.65(11) . . ?
C27 C26 C30 116.35(10) . . ?
C22 C27 C26 117.08(10) . . ?
C22 C27 C28 124.27(11) . . ?
C26 C27 C28 118.61(10) . . ?
N2 C28 C27 112.27(9) . . ?
N2 C28 H28A 109.2 . . ?
N2 C28 H28B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N2 C29 C34 117.48(10) . . ?
C30 C29 N2 121.44(10) . . ?
C30 C29 C34 121.08(10) . . ?
C29 C30 C26 119.44(10) . . ?
C29 C30 C31 118.83(10) . . ?
C31 C30 C26 121.71(10) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.28(11) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.05(11) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 118.84(11) . . ?
C32 C33 C38 120.60(11) . . ?
C34 C33 C38 120.54(11) . . ?
C29 C34 C35 121.00(10) . . ?
C33 C34 C29 118.89(10) . . ?
C33 C34 C35 120.10(10) . . ?
C34 C35 H35 121.5 . . ?
C36 C35 C34 116.92(12) . . ?
C36 C35 H35 121.5 . . ?
O7 C36 C37 109.31(11) . . ?
C35 C36 O7 127.67(13) . . ?
C35 C36 C37 123.02(12) . . ?
O8 C37 C36 109.30(12) . . ?
C38 C37 O8 128.54(12) . . ?
C38 C37 C36 122.17(11) . . ?
C33 C38 H38 121.4 . . ?
C37 C38 C33 117.25(12) . . ?
C37 C38 H38 121.4 . . ?
O7 C39 O8 108.54(11) . . ?
O7 C39 H39A 110.0 . . ?
O7 C39 H39B 110.0 . . ?
O8 C39 H39A 110.0 . . ?
O8 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 C1 1.4290(14) . ?
O1 C2 1.3714(14) . ?
O2 C1 1.4372(17) . ?
O2 C3 1.3758(15) . ?
O3 C16 1.3756(14) . ?
O3 C19 1.4278(16) . ?
O4 C17 1.3763(14) . ?
O4 C19 1.4310(19) . ?
N1 C8 1.4668(14) . ?
N1 C9 1.4333(14) . ?
N1 C20 1.4634(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.3858(16) . ?
C2 C7 1.3694(15) . ?
C3 C4 1.3722(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3995(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3980(15) . ?
C6 C7 1.4139(16) . ?
C6 C10 1.4768(15) . ?
C7 C8 1.5068(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.3922(14) . ?
C9 C14 1.4240(14) . ?
C10 C11 1.4161(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3642(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.4168(16) . ?
C13 C14 1.4280(15) . ?
C13 C18 1.4257(15) . ?
C14 C15 1.4302(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3568(15) . ?
C16 C17 1.4062(17) . ?
C17 C18 1.3528(18) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O5 C21 1.4270(14) . ?
O5 C22 1.3730(15) . ?
O6 C21 1.4419(18) . ?
O6 C23 1.3758(15) . ?
O7 C36 1.3741(16) . ?
O7 C39 1.4193(17) . ?
O8 C37 1.3716(15) . ?
O8 C39 1.428(2) . ?
N2 C28 1.4660(15) . ?
N2 C29 1.4288(14) . ?
N2 C40 1.4724(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3846(17) . ?
C22 C27 1.3684(16) . ?
C23 C24 1.3718(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.3986(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.3943(16) . ?
C26 C27 1.4175(16) . ?
C26 C30 1.4781(15) . ?
C27 C28 1.5045(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.3931(15) . ?
C29 C34 1.4291(15) . ?
C30 C31 1.4142(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.3699(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.4189(17) . ?
C33 C34 1.4231(16) . ?
C33 C38 1.4284(17) . ?
C34 C35 1.4293(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.3587(16) . ?
C36 C37 1.4036(19) . ?
C37 C38 1.3555(19) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
