#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:01:18 +0200 (Fri 05 de May de 2023) $
#$Revision: 283403 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/22/7062278.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_7062278
loop_
_publ_author_name
'Sun, Jing'
'Yan, Chen'
'Sun, Qiu'
'Han, Ying'
'Yan, Chao-Guo'
_publ_section_title
;
 Selective construction of polycyclic cyclohepta[b]indoles and
 cyclopenta[b]indoles via cycloaddition reaction of
 3-(indol-3-yl)maleimides and (indol-2-yl)methanols
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6694
_journal_page_last               6699
_journal_paper_doi               10.1039/D3NJ00013C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C41 H29 N3 O2'
_chemical_formula_sum            'C41 H29 N3 O2'
_chemical_formula_weight         595.67
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                114.1368(12)
_cell_angle_beta                 110.5982(12)
_cell_angle_gamma                97.3589(13)
_cell_formula_units_Z            2
_cell_length_a                   11.3215(4)
_cell_length_b                   12.4187(5)
_cell_length_c                   13.2902(5)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.29
_cell_volume                     1513.15(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21473
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0456
_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)+(0.0575P)²+0.3746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4430
_reflns_number_total             5890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00013c2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 7062276--7062283.cif.'
_cod_database_code               7062278
_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   0.981
_shelx_estimated_absorpt_t_max   0.986
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
C1 C 1.07388(17) 0.21569(17) 0.21208(17) 0.0478(4) Uani 1 1 d . . . . .
H1A H 1.0407 0.1379 0.2075 0.072 Uiso 1 1 calc R U . . .
H1B H 1.0972 0.2828 0.2924 0.072 Uiso 1 1 calc R U . . .
H1C H 1.1512 0.2171 0.1976 0.072 Uiso 1 1 calc R U . . .
C2 C 0.96859(15) 0.20587(14) 0.00796(14) 0.0364(4) Uani 1 1 d . . . . .
C3 C 1.03757(17) 0.13865(16) -0.04922(16) 0.0446(4) Uani 1 1 d . . . . .
H3 H 1.0947 0.1041 -0.0121 0.053 Uiso 1 1 calc R U . . .
C4 C 1.01827(18) 0.12539(17) -0.16146(17) 0.0486(5) Uani 1 1 d . . . . .
H4 H 1.0640 0.0820 -0.2010 0.058 Uiso 1 1 calc R U . . .
C5 C 0.93154(18) 0.17550(16) -0.21783(16) 0.0476(4) Uani 1 1 d . . . . .
H5 H 0.9199 0.1643 -0.2947 0.057 Uiso 1 1 calc R U . . .
C6 C 0.86232(17) 0.24140(15) -0.16243(15) 0.0414(4) Uani 1 1 d . . . . .
H6 H 0.8031 0.2726 -0.2023 0.050 Uiso 1 1 calc R U . . .
C7 C 0.88236(15) 0.26085(14) -0.04468(14) 0.0341(4) Uani 1 1 d . . . . .
C8 C 0.83391(14) 0.32368(14) 0.04278(13) 0.0323(3) Uani 1 1 d . . . . .
C9 C 0.88888(15) 0.30080(14) 0.13969(14) 0.0336(3) Uani 1 1 d . . . . .
C10 C 0.5973(4) 0.1444(4) 0.4639(4) 0.0767(11) Uani 0.675(4) 1 d . U P A 1
H10 H 0.6583 0.1385 0.5284 0.092 Uiso 0.675(4) 1 calc R U P A 1
C11 C 0.4619(5) 0.0862(5) 0.4165(5) 0.0893(12) Uani 0.675(4) 1 d . U P A 1
H11 H 0.4327 0.0470 0.4539 0.107 Uiso 0.675(4) 1 calc R U P A 1
C12 C 0.3685(10) 0.0856(8) 0.3133(6) 0.0808(13) Uani 0.675(4) 1 d . U P A 1
H12 H 0.2789 0.0402 0.2766 0.097 Uiso 0.675(4) 1 calc R U P A 1
C13 C 0.4130(3) 0.1521(4) 0.2702(4) 0.0707(9) Uani 0.675(4) 1 d . U P A 1
H13 H 0.3523 0.1593 0.2065 0.085 Uiso 0.675(4) 1 calc R U P A 1
C14 C 0.5462(3) 0.2108(4) 0.3167(4) 0.0623(8) Uani 0.675(4) 1 d . U P A 1
H14 H 0.5739 0.2525 0.2806 0.075 Uiso 0.675(4) 1 calc R U P A 1
C10' C 0.5885(10) 0.0965(9) 0.4059(9) 0.0709(16) Uani 0.325(4) 1 d . U P A 2
H10' H 0.6475 0.0578 0.4334 0.085 Uiso 0.325(4) 1 calc R U P A 2
C11' C 0.4530(10) 0.0375(10) 0.3569(9) 0.0797(16) Uani 0.325(4) 1 d . U P A 2
H11' H 0.4195 -0.0450 0.3363 0.096 Uiso 0.325(4) 1 calc R U P A 2
C12' C 0.373(2) 0.1067(18) 0.3410(14) 0.0836(18) Uani 0.325(4) 1 d . U P A 2
H12' H 0.2853 0.0784 0.3262 0.100 Uiso 0.325(4) 1 calc R U P A 2
C13' C 0.4172(8) 0.2170(9) 0.3460(9) 0.0884(16) Uani 0.325(4) 1 d . U P A 2
H13' H 0.3568 0.2555 0.3205 0.106 Uiso 0.325(4) 1 calc R U P A 2
C14' C 0.5519(7) 0.2719(9) 0.3890(9) 0.0767(16) Uani 0.325(4) 1 d . U P A 2
H14' H 0.5827 0.3507 0.3995 0.092 Uiso 0.325(4) 1 calc R U P A 2
C15 C 0.64042(19) 0.20945(18) 0.41622(17) 0.0503(4) Uani 1 1 d . U . . .
C16 C 0.78759(19) 0.27253(19) 0.47041(17) 0.0516(5) Uani 1 1 d . . . . .
H16A H 0.8176 0.3399 0.5534 0.062 Uiso 1 1 calc R U . . .
H16B H 0.8339 0.2132 0.4760 0.062 Uiso 1 1 calc R U . . .
C17 C 0.84482(16) 0.25311(16) 0.29825(15) 0.0387(4) Uani 1 1 d . . . . .
C18 C 0.86200(15) 0.33469(14) 0.24490(14) 0.0338(4) Uani 1 1 d . . . . .
C19 C 0.83669(15) 0.44051(14) 0.30467(13) 0.0343(4) Uani 1 1 d . . . . .
C20 C 0.81662(17) 0.43620(16) 0.40893(15) 0.0416(4) Uani 1 1 d . . . . .
C21 C 0.78426(15) 0.70748(14) 0.26017(14) 0.0356(4) Uani 1 1 d . . . . .
C22 C 0.77894(18) 0.82841(16) 0.29737(17) 0.0464(4) Uani 1 1 d . . . . .
H22 H 0.7478 0.8565 0.2411 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8219(2) 0.90402(17) 0.42129(18) 0.0583(5) Uani 1 1 d . . . . .
H23 H 0.8208 0.9857 0.4498 0.070 Uiso 1 1 calc R U . . .
C24 C 0.8669(2) 0.86170(17) 0.50460(18) 0.0598(5) Uani 1 1 d . . . . .
H24 H 0.8952 0.9155 0.5879 0.072 Uiso 1 1 calc R U . . .
C25 C 0.87064(18) 0.74231(16) 0.46733(15) 0.0473(4) Uani 1 1 d . . . . .
H25 H 0.9015 0.7153 0.5246 0.057 Uiso 1 1 calc R U . . .
C26 C 0.82734(15) 0.66162(14) 0.34199(14) 0.0350(4) Uani 1 1 d . . . . .
C27 C 0.81828(15) 0.53402(14) 0.26945(13) 0.0330(3) Uani 1 1 d . . . . .
C28 C 0.77087(14) 0.50915(14) 0.14782(14) 0.0323(3) Uani 1 1 d . . . . .
C29 C 0.72376(14) 0.38480(14) 0.02972(13) 0.0317(3) Uani 1 1 d . . . . .
C30 C 0.69422(15) 0.40959(14) -0.07958(14) 0.0342(4) Uani 1 1 d . . . . .
C31 C 0.79486(18) 0.48931(15) -0.07756(15) 0.0423(4) Uani 1 1 d . . . . .
H31 H 0.8773 0.5299 -0.0086 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7735(2) 0.50858(17) -0.17661(17) 0.0539(5) Uani 1 1 d . . . . .
H32 H 0.8420 0.5609 -0.1745 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6518(2) 0.4512(2) -0.27852(18) 0.0632(6) Uani 1 1 d . . . . .
H33 H 0.6380 0.4639 -0.3455 0.076 Uiso 1 1 calc R U . . .
C34 C 0.5507(2) 0.3747(2) -0.28075(18) 0.0623(5) Uani 1 1 d . . . . .
H34 H 0.4676 0.3369 -0.3489 0.075 Uiso 1 1 calc R U . . .
C35 C 0.57159(17) 0.35350(17) -0.18231(15) 0.0454(4) Uani 1 1 d . . . . .
H35 H 0.5025 0.3010 -0.1852 0.054 Uiso 1 1 calc R U . . .
C36 C 0.59949(15) 0.29760(14) 0.01267(13) 0.0327(3) Uani 1 1 d . . . . .
C37 C 0.51780(16) 0.34275(16) 0.06486(15) 0.0410(4) Uani 1 1 d . . . . .
H37 H 0.5369 0.4282 0.1114 0.049 Uiso 1 1 calc R U . . .
C38 C 0.40770(18) 0.26146(19) 0.04826(18) 0.0515(5) Uani 1 1 d . . . . .
H38 H 0.3538 0.2928 0.0842 0.062 Uiso 1 1 calc R U . . .
C39 C 0.37750(18) 0.13480(19) -0.02099(19) 0.0527(5) Uani 1 1 d . . . . .
H39 H 0.3039 0.0807 -0.0314 0.063 Uiso 1 1 calc R U . . .
C40 C 0.45647(18) 0.08900(17) -0.07453(18) 0.0504(5) Uani 1 1 d . . . . .
H40 H 0.4359 0.0036 -0.1224 0.060 Uiso 1 1 calc R U . . .
C41 C 0.56663(17) 0.16962(15) -0.05747(16) 0.0437(4) Uani 1 1 d . . . . .
H41 H 0.6200 0.1375 -0.0937 0.052 Uiso 1 1 calc R U . . .
N1 N 0.97168(13) 0.22980(12) 0.11931(12) 0.0372(3) Uani 1 1 d . . . . .
N2 N 0.82348(14) 0.32240(13) 0.39935(13) 0.0437(3) Uani 1 1 d . . . . .
N3 N 0.74970(13) 0.61285(11) 0.14360(12) 0.0364(3) Uani 1 1 d . . . . .
H3A H 0.7191 0.6186 0.0775 0.044 Uiso 1 1 calc R U . . .
O1 O 0.84426(12) 0.14646(11) 0.26326(11) 0.0500(3) Uani 1 1 d . . . . .
O2 O 0.79589(15) 0.51268(12) 0.48716(12) 0.0614(4) Uani 1 1 d . . . . .
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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 127.70(15) . . ?
N1 C2 C7 109.44(13) . . ?
C3 C2 C7 122.86(15) . . ?
C4 C3 C2 117.67(16) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C5 121.21(16) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.55(16) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.21(16) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 117.43(14) . . ?
C6 C7 C8 136.46(15) . . ?
C2 C7 C8 106.09(13) . . ?
C9 C8 C7 106.64(13) . . ?
C9 C8 C29 122.44(13) . . ?
C7 C8 C29 130.02(13) . . ?
C8 C9 N1 110.05(13) . . ?
C8 C9 C18 127.81(14) . . ?
N1 C9 C18 122.01(14) . . ?
C15 C10 C11 120.1(4) . . ?
C15 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 117.3(8) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C14 121.9(5) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C15 C10' C11' 123.7(8) . . ?
C15 C10' H10' 118.2 . . ?
C11' C10' H10' 118.2 . . ?
C12' C11' C10' 116.1(13) . . ?
C12' C11' H11' 122.0 . . ?
C10' C11' H11' 122.0 . . ?
C11' C12' C13' 122(2) . . ?
C11' C12' H12' 119.1 . . ?
C13' C12' H12' 119.1 . . ?
C12' C13' C14' 120.2(12) . . ?
C12' C13' H13' 119.9 . . ?
C14' C13' H13' 119.9 . . ?
C15 C14' C13' 119.9(7) . . ?
C15 C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C10' C15 C14' 116.7(6) . . ?
C10 C15 C14 117.7(3) . . ?
C10 C15 C16 118.8(2) . . ?
C10' C15 C16 123.0(4) . . ?
C14' C15 C16 119.8(4) . . ?
C14 C15 C16 123.42(19) . . ?
N2 C16 C15 113.63(15) . . ?
N2 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
O1 C17 N2 124.26(16) . . ?
O1 C17 C18 129.47(16) . . ?
N2 C17 C18 106.23(14) . . ?
C19 C18 C9 126.21(14) . . ?
C19 C18 C17 108.61(14) . . ?
C9 C18 C17 124.94(14) . . ?
C18 C19 C27 127.28(14) . . ?
C18 C19 C20 107.35(14) . . ?
C27 C19 C20 125.08(14) . . ?
O2 C20 N2 124.02(16) . . ?
O2 C20 C19 129.41(16) . . ?
N2 C20 C19 106.56(13) . . ?
N3 C21 C22 129.32(16) . . ?
N3 C21 C26 107.66(13) . . ?
C22 C21 C26 123.02(15) . . ?
C23 C22 C21 116.65(17) . . ?
C23 C22 H22 121.7 . . ?
C21 C22 H22 121.7 . . ?
C22 C23 C24 121.58(17) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 121.51(17) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 119.03(17) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C21 C26 C25 118.19(15) . . ?
C21 C26 C27 106.71(13) . . ?
C25 C26 C27 135.07(16) . . ?
C28 C27 C19 122.95(14) . . ?
C28 C27 C26 106.77(13) . . ?
C19 C27 C26 129.91(14) . . ?
N3 C28 C27 108.43(13) . . ?
N3 C28 C29 121.34(13) . . ?
C27 C28 C29 129.42(14) . . ?
C28 C29 C8 109.16(12) . . ?
C28 C29 C30 108.82(12) . . ?
C8 C29 C30 109.77(12) . . ?
C28 C29 C36 108.93(12) . . ?
C8 C29 C36 108.27(12) . . ?
C30 C29 C36 111.85(12) . . ?
C35 C30 C31 118.09(15) . . ?
C35 C30 C29 122.53(14) . . ?
C31 C30 C29 119.36(14) . . ?
C32 C31 C30 120.71(16) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 120.55(18) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.45(18) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 120.47(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 120.69(17) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C37 C36 C41 118.03(15) . . ?
C37 C36 C29 122.14(14) . . ?
C41 C36 C29 119.82(14) . . ?
C36 C37 C38 120.45(16) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 120.52(17) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.60(17) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.01(17) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 121.38(16) . . ?
C40 C41 H41 119.3 . . ?
C36 C41 H41 119.3 . . ?
C2 N1 C9 107.76(13) . . ?
C2 N1 C1 123.76(13) . . ?
C9 N1 C1 125.99(13) . . ?
C20 N2 C17 110.84(14) . . ?
C20 N2 C16 123.99(14) . . ?
C17 N2 C16 124.17(15) . . ?
C28 N3 C21 110.42(13) . . ?
C28 N3 H3A 124.8 . . ?
C21 N3 H3A 124.8 . . ?
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
C1 N1 1.454(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.371(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.411(2) . ?
C3 C4 1.364(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.409(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.441(2) . ?
C8 C9 1.381(2) . ?
C8 C29 1.536(2) . ?
C9 N1 1.3873(19) . ?
C9 C18 1.441(2) . ?
C10 C15 1.351(4) . ?
C10 C11 1.391(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.322(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9300 . ?
C10' C15 1.381(9) . ?
C10' C11' 1.391(12) . ?
C10' H10' 0.9300 . ?
C11' C12' 1.35(3) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.36(2) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.385(11) . ?
C13' H13' 0.9300 . ?
C14' C15 1.382(8) . ?
C14' H14' 0.9300 . ?
C15 C16 1.506(3) . ?
C16 N2 1.457(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O1 1.2094(19) . ?
C17 N2 1.393(2) . ?
C17 C18 1.484(2) . ?
C18 C19 1.358(2) . ?
C19 C27 1.431(2) . ?
C19 C20 1.501(2) . ?
C20 O2 1.208(2) . ?
C20 N2 1.381(2) . ?
C21 N3 1.3788(19) . ?
C21 C22 1.393(2) . ?
C21 C26 1.396(2) . ?
C22 C23 1.373(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.446(2) . ?
C27 C28 1.391(2) . ?
C28 N3 1.3593(19) . ?
C28 C29 1.533(2) . ?
C29 C30 1.539(2) . ?
C29 C36 1.545(2) . ?
C30 C35 1.385(2) . ?
C30 C31 1.395(2) . ?
C31 C32 1.377(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.385(2) . ?
C36 C41 1.388(2) . ?
C37 C38 1.387(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(2) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
N3 H3A 0.8600 . ?
