#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/01/7060174.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_7060174
loop_
_publ_author_name
'Li, Shasha'
'Zeng, Gongruixue'
'Xing, Xiaoqi'
'Yang, Zhiheng'
'Ma, Feiyun'
'Li, Boxia'
'Cheng, Weiyan'
'Zhang, Jiankang'
'He, Ruoyu'
_publ_section_title
;
 Synthesis of C3-alkenylated 2,3,4-trisubstituted pyrrole derivatives
 through cyclization of methylene isocyanides and ene--yne--ketones
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1834
_journal_page_last               1837
_journal_paper_doi               10.1039/D0NJ05253A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C18 H19 N O4'
_chemical_formula_sum            'C18 H19 N O4'
_chemical_formula_weight         313.34
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-06 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.458(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.567(3)
_cell_length_b                   14.560(3)
_cell_length_c                   18.343(5)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.30
_cell_volume                     3250.0(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26636
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.075
_diffrn_reflns_theta_min         2.293
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0432 after correction.
The Ratio of minimum to maximum transmission is 0.9268.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7119
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0486
_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)+(0.0453P)²+1.7426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5830
_reflns_number_total             7119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05253a2.cif
_cod_data_source_block           200506_zjk_1_d_0m
_cod_depositor_comments
'Adding full bibliography for 7060174--7060175.cif.'
_cod_database_code               7060174
_shelx_shelxl_version_number     2018/3
_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   0.977
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C8 \\sim C2-C8A
 with sigma of 0.02
 C10-C9 \\sim C10-C9A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C2-C9 \\sim C2-C9A
 with sigma of 0.04
 C10-C8 \\sim C10-C8A
 with sigma of 0.04
 C27-C26 \\sim C27A-C26
 with sigma of 0.02
 C28-C27 \\sim C28-C27A
 with sigma of 0.02
3. Rigid bond restraints
 C10, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C33, C32, C31, C30, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C8A \\sim C9A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C27 \\sim C27A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Others
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=FVAR(1)
 Sof(H26A)=Sof(C27A)=Sof(H27A)=1-FVAR(2)
 Sof(H26)=Sof(C27)=Sof(H27)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B), C24(H24A,H24B), C35(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C8(H8),
 C9(H9), C8A(H8A), C9A(H9A), N2(H2), C22(H22), C26(H26), C26(H26A), C29(H29),
 C30(H30), C31(H31), C32(H32), C33(H33), C27(H27), C27A(H27A)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.42463(9) 0.60149(8) 0.49339(7) 0.0385(3) Uani 1 1 d . . . . .
O2 O 0.54275(9) 0.68454(8) 0.44678(6) 0.0347(3) Uani 1 1 d . . . . .
O3 O 0.58346(13) 1.01520(10) 0.64556(9) 0.0615(4) Uani 1 1 d . . . . .
O4 O 0.44487(10) 0.98355(8) 0.69838(7) 0.0413(3) Uani 1 1 d . . . . .
N1 N 0.41518(10) 0.73418(9) 0.59586(8) 0.0326(3) Uani 1 1 d . . . . .
H1 H 0.375763 0.684824 0.598227 0.039 Uiso 1 1 calc R . . . .
C1 C 0.48431(12) 0.74444(11) 0.54875(9) 0.0304(3) Uani 1 1 d . . . . .
C2 C 0.53278(12) 0.83185(11) 0.56231(9) 0.0321(3) Uani 1 1 d D . . . .
C3 C 0.48847(13) 0.87250(11) 0.61924(9) 0.0340(3) Uani 1 1 d . . . . .
C4 C 0.41644(13) 0.80983(11) 0.63750(9) 0.0342(3) Uani 1 1 d . . . . .
H4 H 0.374815 0.819000 0.673589 0.041 Uiso 1 1 calc R . . . .
C5 C 0.48076(12) 0.67009(11) 0.49474(9) 0.0306(3) Uani 1 1 d . . . . .
C6 C 0.53762(13) 0.61481(11) 0.38907(9) 0.0343(3) Uani 1 1 d . . . . .
H6A H 0.461554 0.608551 0.357586 0.041 Uiso 1 1 calc R . . . .
H6B H 0.561892 0.554606 0.412470 0.041 Uiso 1 1 calc R . . . .
C7 C 0.61302(15) 0.64638(13) 0.34214(10) 0.0419(4) Uani 1 1 d . . . . .
H7A H 0.616934 0.599092 0.304872 0.063 Uiso 1 1 calc GR . . . .
H7B H 0.686593 0.657110 0.374713 0.063 Uiso 1 1 calc GR . . . .
H7C H 0.584723 0.703522 0.316213 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.76170(14) 0.90309(14) 0.46552(10) 0.0435(4) Uani 1 1 d D U . . .
C11 C 0.76496(16) 0.99818(15) 0.46337(12) 0.0519(4) Uani 1 1 d . U . . .
H11 H 0.715827 1.032845 0.484341 0.062 Uiso 1 1 calc R . . . .
C12 C 0.83997(18) 1.04421(15) 0.43057(12) 0.0544(5) Uani 1 1 d . U . . .
H12 H 0.841096 1.109415 0.429015 0.065 Uiso 1 1 calc R . . . .
C13 C 0.91184(16) 0.99365(14) 0.40070(12) 0.0491(4) Uani 1 1 d . U . . .
H13 H 0.963616 1.023480 0.378871 0.059 Uiso 1 1 calc R . . . .
C14 C 0.90722(17) 0.89919(14) 0.40308(13) 0.0543(5) Uani 1 1 d . U . . .
H14 H 0.955958 0.863817 0.382285 0.065 Uiso 1 1 calc R . . . .
C15 C 0.83317(16) 0.85528(14) 0.43507(12) 0.0501(4) Uani 1 1 d . U . . .
H15 H 0.831854 0.790060 0.435942 0.060 Uiso 1 1 calc R . . . .
C16 C 0.51211(15) 0.96354(12) 0.65398(10) 0.0396(4) Uani 1 1 d . . . . .
C17 C 0.45759(17) 1.07474(13) 0.73149(12) 0.0505(5) Uani 1 1 d . . . . .
H17A H 0.449275 1.121930 0.691604 0.061 Uiso 1 1 calc R . . . .
H17B H 0.531408 1.081328 0.766194 0.061 Uiso 1 1 calc R . . . .
C18 C 0.37075(18) 1.08655(15) 0.77348(14) 0.0587(5) Uani 1 1 d . . . . .
H18A H 0.298142 1.078851 0.738774 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.376361 1.148131 0.795683 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.380799 1.040408 0.813524 0.088 Uiso 1 1 calc GR . . . .
C8 C 0.60674(18) 0.88390(17) 0.52696(12) 0.0314(5) Uani 0.849(4) 1 d D U P A 1
H8 H 0.597194 0.948627 0.523733 0.038 Uiso 0.849(4) 1 calc R . P A 1
C9 C 0.68549(15) 0.84866(13) 0.49921(11) 0.0315(5) Uani 0.849(4) 1 d D U P A 1
H9 H 0.694077 0.783811 0.500896 0.038 Uiso 0.849(4) 1 calc R . P A 1
C8A C 0.6291(9) 0.8419(9) 0.5246(7) 0.029(2) Uani 0.151(4) 1 d D U P A 2
H8A H 0.662479 0.787881 0.511599 0.034 Uiso 0.151(4) 1 calc R . P A 2
C9A C 0.6673(8) 0.9228(7) 0.5097(6) 0.031(2) Uani 0.151(4) 1 d D U P A 2
H9A H 0.643822 0.981241 0.522558 0.038 Uiso 0.151(4) 1 calc R . P A 2
O5 O 0.72850(10) 0.40347(8) 0.38038(7) 0.0395(3) Uani 1 1 d . . . . .
O6 O 0.87104(9) 0.46585(7) 0.34569(6) 0.0329(3) Uani 1 1 d . . . . .
O7 O 1.00717(11) 0.74781(10) 0.59501(7) 0.0497(3) Uani 1 1 d . . . . .
O8 O 0.86016(10) 0.72596(8) 0.64165(7) 0.0409(3) Uani 1 1 d . . . . .
N2 N 0.76253(10) 0.51296(8) 0.50450(7) 0.0274(3) Uani 1 1 d . . . . .
H2 H 0.710037 0.472019 0.501240 0.033 Uiso 1 1 calc R . . . .
C19 C 0.82927(11) 0.52008(10) 0.45574(8) 0.0256(3) Uani 1 1 d . . . . .
C20 C 0.90354(11) 0.59250(10) 0.47939(8) 0.0252(3) Uani 1 1 d . . . . .
C21 C 0.87620(12) 0.62909(10) 0.54516(8) 0.0282(3) Uani 1 1 d . . . . .
C22 C 0.78944(12) 0.57770(10) 0.55764(8) 0.0293(3) Uani 1 1 d . . . . .
H22 H 0.754760 0.587012 0.597517 0.035 Uiso 1 1 calc R . . . .
C23 C 0.80501(12) 0.45749(10) 0.39163(8) 0.0279(3) Uani 1 1 d . . . . .
C24 C 0.84550(14) 0.40624(12) 0.27942(10) 0.0385(4) Uani 1 1 d . . . . .
H24A H 0.771679 0.420644 0.247210 0.046 Uiso 1 1 calc R . . . .
H24B H 0.846798 0.340976 0.294754 0.046 Uiso 1 1 calc R . . . .
C25 C 0.93208(17) 0.42413(15) 0.23760(11) 0.0502(5) Uani 1 1 d . . . . .
H25A H 0.918219 0.385491 0.192454 0.075 Uiso 1 1 calc GR . . . .
H25B H 1.004611 0.409615 0.270162 0.075 Uiso 1 1 calc GR . . . .
H25C H 0.929893 0.488943 0.222889 0.075 Uiso 1 1 calc GR . . . .
C26 C 0.98748(13) 0.61798(12) 0.44027(9) 0.0356(4) Uani 1 1 d D . . . .
H26 H 0.988331 0.579951 0.398337 0.043 Uiso 0.863(4) 1 calc R . P B 1
H26A H 1.004869 0.677922 0.460153 0.043 Uiso 0.137(4) 1 calc R . P B 2
C28 C 1.14215(13) 0.69936(13) 0.40647(10) 0.0414(3) Uani 1 1 d D U . . .
C29 C 1.21377(15) 0.77163(13) 0.42649(11) 0.0448(4) Uani 1 1 d . U . . .
H29 H 1.211056 0.808037 0.468972 0.054 Uiso 1 1 calc R . . . .
C30 C 1.28892(15) 0.79209(13) 0.38632(11) 0.0452(4) Uani 1 1 d . U . . .
H30 H 1.337093 0.842759 0.401147 0.054 Uiso 1 1 calc R . . . .
C31 C 1.29596(13) 0.74075(12) 0.32503(10) 0.0404(3) Uani 1 1 d . U . . .
H31 H 1.348444 0.756262 0.297702 0.048 Uiso 1 1 calc R . . . .
C32 C 1.22696(15) 0.66653(13) 0.30289(11) 0.0455(4) Uani 1 1 d . U . . .
H32 H 1.231826 0.630226 0.260810 0.055 Uiso 1 1 calc R . . . .
C33 C 1.14876(14) 0.64573(13) 0.34434(11) 0.0440(4) Uani 1 1 d . U . . .
H33 H 1.100469 0.595062 0.329879 0.053 Uiso 1 1 calc R . . . .
C34 C 0.92381(13) 0.70616(11) 0.59429(9) 0.0339(3) Uani 1 1 d . . . . .
C35 C 0.89386(18) 0.80373(15) 0.69095(12) 0.0555(5) Uani 1 1 d . . . . .
H35A H 0.896335 0.859893 0.660993 0.067 Uiso 1 1 calc R . . . .
H35B H 0.968000 0.792978 0.724148 0.067 Uiso 1 1 calc R . . . .
C36 C 0.81240(18) 0.81486(15) 0.73672(12) 0.0560(5) Uani 1 1 d . . . . .
H36A H 0.739393 0.825466 0.703315 0.084 Uiso 1 1 calc GR . . . .
H36B H 0.833120 0.867401 0.770702 0.084 Uiso 1 1 calc GR . . . .
H36C H 0.810966 0.759060 0.766339 0.084 Uiso 1 1 calc GR . . . .
C27 C 1.06118(14) 0.68278(12) 0.45194(10) 0.0305(5) Uani 0.863(4) 1 d D U P B 1
H27 H 1.063462 0.722986 0.493097 0.037 Uiso 0.863(4) 1 calc R . P B 1
C27A C 1.0449(8) 0.6135(7) 0.4023(6) 0.030(3) Uani 0.137(4) 1 d D U P B 2
H27A H 1.040312 0.563510 0.368412 0.036 Uiso 0.137(4) 1 calc R . P B 2
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
C5 O2 C6 116.35(12) . . ?
C16 O4 C17 115.56(14) . . ?
C1 N1 H1 124.8 . . ?
C4 N1 H1 124.8 . . ?
C4 N1 C1 110.44(13) . . ?
N1 C1 C2 107.48(14) . . ?
N1 C1 C5 115.32(13) . . ?
C2 C1 C5 136.83(14) . . ?
C1 C2 C3 105.87(13) . . ?
C1 C2 C8 133.05(17) . . ?
C1 C2 C8A 111.1(5) . . ?
C3 C2 C8 120.91(16) . . ?
C3 C2 C8A 141.3(5) . . ?
C2 C3 C16 128.14(14) . . ?
C4 C3 C2 107.56(14) . . ?
C4 C3 C16 124.30(15) . . ?
N1 C4 C3 108.64(14) . . ?
N1 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
O1 C5 O2 123.21(15) . . ?
O1 C5 C1 122.71(14) . . ?
O2 C5 C1 114.07(13) . . ?
O2 C6 H6A 110.4 . . ?
O2 C6 H6B 110.4 . . ?
O2 C6 C7 106.46(13) . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 H6A 110.4 . . ?
C7 C6 H6B 110.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C10 C9 124.71(18) . . ?
C11 C10 C9A 82.4(4) . . ?
C15 C10 C11 118.15(17) . . ?
C15 C10 C9 117.13(18) . . ?
C15 C10 C9A 159.3(4) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.02(18) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.34(19) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.88(17) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.05(19) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 121.56(19) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
O3 C16 O4 122.75(16) . . ?
O3 C16 C3 125.59(17) . . ?
O4 C16 C3 111.65(14) . . ?
O4 C17 H17A 110.2 . . ?
O4 C17 H17B 110.2 . . ?
O4 C17 C18 107.60(16) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C8 H8 117.1 . . ?
C9 C8 C2 125.8(2) . . ?
C9 C8 H8 117.1 . . ?
C10 C9 H9 117.5 . . ?
C8 C9 C10 124.93(19) . . ?
C8 C9 H9 117.5 . . ?
C2 C8A H8A 118.6 . . ?
C9A C8A C2 122.8(10) . . ?
C9A C8A H8A 118.6 . . ?
C10 C9A H9A 126.4 . . ?
C8A C9A C10 107.1(8) . . ?
C8A C9A H9A 126.4 . . ?
C23 O6 C24 115.53(12) . . ?
C34 O8 C35 116.20(13) . . ?
C19 N2 H2 125.2 . . ?
C22 N2 H2 125.2 . . ?
C22 N2 C19 109.68(12) . . ?
N2 C19 C20 108.81(13) . . ?
N2 C19 C23 116.04(12) . . ?
C20 C19 C23 135.05(13) . . ?
C19 C20 C21 104.96(12) . . ?
C19 C20 C26 122.95(14) . . ?
C21 C20 C26 132.08(14) . . ?
C20 C21 C34 130.68(13) . . ?
C22 C21 C20 107.52(13) . . ?
C22 C21 C34 121.79(14) . . ?
N2 C22 C21 109.02(13) . . ?
N2 C22 H22 125.5 . . ?
C21 C22 H22 125.5 . . ?
O5 C23 O6 122.90(14) . . ?
O5 C23 C19 122.45(14) . . ?
O6 C23 C19 114.62(12) . . ?
O6 C24 H24A 110.4 . . ?
O6 C24 H24B 110.4 . . ?
O6 C24 C25 106.56(13) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26 113.8 . . ?
C20 C26 H26A 99.8 . . ?
C27 C26 C20 132.31(17) . . ?
C27 C26 H26 113.8 . . ?
C27A C26 C20 160.5(6) . . ?
C27A C26 H26A 99.8 . . ?
C29 C28 C33 118.45(16) . . ?
C29 C28 C27 117.95(17) . . ?
C29 C28 C27A 165.9(4) . . ?
C33 C28 C27 123.60(17) . . ?
C33 C28 C27A 75.4(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.14(19) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.16(18) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.21(16) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.54(18) . . ?
C33 C32 H32 120.7 . . ?
C28 C33 C32 120.48(17) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
O7 C34 O8 122.49(15) . . ?
O7 C34 C21 127.54(15) . . ?
O8 C34 C21 109.96(13) . . ?
O8 C35 H35A 110.2 . . ?
O8 C35 H35B 110.2 . . ?
O8 C35 C36 107.66(15) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C27 C28 125.70(17) . . ?
C26 C27 H27 117.2 . . ?
C28 C27 H27 117.2 . . ?
C26 C27A C28 119.0(8) . . ?
C26 C27A H27A 120.5 . . ?
C28 C27A H27A 120.5 . . ?
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 C5 1.2195(19) . ?
O2 C5 1.3294(18) . ?
O2 C6 1.4565(19) . ?
O3 C16 1.209(2) . ?
O4 C16 1.344(2) . ?
O4 C17 1.452(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.3778(19) . ?
N1 C4 1.338(2) . ?
C1 C2 1.406(2) . ?
C1 C5 1.460(2) . ?
C2 C3 1.429(2) . ?
C2 C8 1.469(2) . ?
C2 C8A 1.544(10) . ?
C3 C4 1.384(2) . ?
C3 C16 1.469(2) . ?
C4 H4 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.503(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C11 1.386(3) . ?
C10 C15 1.362(3) . ?
C10 C9 1.491(2) . ?
C10 C9A 1.621(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(3) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.495(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.324(3) . ?
C9 H9 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.325(12) . ?
C9A H9A 0.9500 . ?
O5 C23 1.2193(18) . ?
O6 C23 1.3275(18) . ?
O6 C24 1.4625(19) . ?
O7 C34 1.2076(19) . ?
O8 C34 1.3507(19) . ?
O8 C35 1.445(2) . ?
N2 H2 0.8800 . ?
N2 C19 1.3742(18) . ?
N2 C22 1.337(2) . ?
C19 C20 1.403(2) . ?
C19 C23 1.459(2) . ?
C20 C21 1.437(2) . ?
C20 C26 1.464(2) . ?
C21 C22 1.388(2) . ?
C21 C34 1.470(2) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.502(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 H26A 0.9500 . ?
C26 C27 1.302(2) . ?
C26 C27A 1.122(9) . ?
C28 C29 1.374(3) . ?
C28 C33 1.401(3) . ?
C28 C27 1.488(2) . ?
C28 C27A 1.736(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.417(3) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.486(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C27 H27 0.9500 . ?
C27A H27A 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350016
