#------------------------------------------------------------------------------
#$Date: 2022-10-05 00:59:55 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130809.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_7130809
loop_
_publ_author_name
'Sisodiya, Shailendra'
'Acharya, Ayan'
'Nagpure, Mithilesh'
'Roy, Nibedita'
'Giri, Santosh K.'
'Yadav, Hare Ram'
'R Choudhury, Angshuman'
'Guchhait, Sankar K.'
_publ_section_title
;
 A cascade reaction of indolyl-migratory isocyanide insertion, scaffold
 rearrangement and redox-neutral event with isocyanide as a
 C<sub>(sp³)</sub>H-N synthon efficiently constructs
 indolylisoindolinones.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc04273h
_journal_year                    2022
_chemical_formula_moiety         'C20 H20 N2 O'
_chemical_formula_sum            'C20 H20 N2 O'
_chemical_formula_weight         304.38
_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   mixed
_audit_creation_date             2022-07-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                91.596(14)
_cell_angle_beta                 106.105(17)
_cell_angle_gamma                99.60(2)
_cell_formula_units_Z            4
_cell_length_a                   10.581(6)
_cell_length_b                   11.314(5)
_cell_length_c                   14.595(9)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.2
_cell_volume                     1650.1(16)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.1204
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15149
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.2459
_refine_ls_R_factor_gt           0.1109
_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)+(0.1653P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.3776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2678
_reflns_number_total             7521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04273h2.cif
_cod_data_source_block           sss226_rt
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1650.0(16)
_cod_database_code               7130809
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C5(H5), C23(H23), C10(H10), C26(H26), C30(H30),
 C21(H21), C1(H1A), C33(H33), C24(H24), C25(H25), C32(H32), C13(H13), C31(H31),
 C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C18(H18A,H18B,H18C)
;
_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
O3 O 0.7387(4) 0.3525(3) 0.4326(2) 0.0796(11) Uani 1 1 d . . . . .
O2 O 0.6819(4) -0.0987(3) 0.9586(3) 0.0817(12) Uani 1 1 d . . . . .
N2 N 0.6154(4) 0.0378(3) 0.8489(3) 0.0579(10) Uani 1 1 d . . . . .
N4 N 0.8316(4) 0.5084(3) 0.3565(3) 0.0599(10) Uani 1 1 d . . . . .
N1 N 0.7174(6) 0.2267(4) 0.5921(3) 0.0748(14) Uani 1 1 d . . . . .
N3 N 0.7019(6) 0.7476(4) 0.1087(3) 0.0764(13) Uani 1 1 d . . . . .
C8 C 0.7935(5) 0.1048(4) 0.7058(3) 0.0618(13) Uani 1 1 d . . . . .
C7 C 0.8011(5) 0.1455(5) 0.6164(3) 0.0635(13) Uani 1 1 d . . . . .
C34 C 0.7238(5) 0.5603(4) 0.4637(3) 0.0589(12) Uani 1 1 d . . . . .
C2 C 0.7007(5) 0.1658(4) 0.7344(3) 0.0581(12) Uani 1 1 d . . . . .
C22 C 0.7500(5) 0.6656(4) 0.2498(3) 0.0596(12) Uani 1 1 d . . . . .
C9 C 0.6685(5) 0.1601(4) 0.8270(3) 0.0598(12) Uani 1 1 d . . . . .
H9 H 0.6053 0.2136 0.8291 0.072 Uiso 1 1 calc R U . . .
C28 C 0.6128(5) 0.6151(4) 0.1977(3) 0.0633(13) Uani 1 1 d . . . . .
C27 C 0.5885(6) 0.6691(4) 0.1107(3) 0.0622(13) Uani 1 1 d . . . . .
C3 C 0.8698(5) 0.0197(4) 0.7464(3) 0.0621(13) Uani 1 1 d . . . . .
H3A H 0.8644 -0.0099 0.8042 0.074 Uiso 1 1 calc R U . . .
C29 C 0.8274(5) 0.6374(4) 0.3472(3) 0.0616(13) Uani 1 1 d . . . . .
H29 H 0.9187 0.6837 0.3640 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9526(6) -0.0193(5) 0.6996(4) 0.0725(15) Uani 1 1 d . . . . .
H4 H 1.0041 -0.0755 0.7261 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6972(6) 0.0015(5) 0.9277(3) 0.0673(14) Uani 1 1 d . . . . .
C40 C 0.7615(5) 0.6641(4) 0.4234(3) 0.0649(13) Uani 1 1 d . . . . .
C6 C 0.8868(6) 0.1060(5) 0.5700(4) 0.0752(15) Uani 1 1 d . . . . .
H6 H 0.8934 0.1345 0.5120 0.090 Uiso 1 1 calc R U . . .
C15 C 0.7924(5) 0.1949(4) 0.9102(3) 0.0627(13) Uani 1 1 d . . . . .
C16 C 0.8085(5) 0.1003(5) 0.9672(3) 0.0652(13) Uani 1 1 d . . . . .
C35 C 0.7634(5) 0.4607(5) 0.4179(3) 0.0645(13) Uani 1 1 d . . . . .
C5 C 0.9606(6) 0.0245(5) 0.6123(4) 0.0805(17) Uani 1 1 d . . . . .
H5 H 1.0182 -0.0031 0.5823 0.097 Uiso 1 1 calc R U . . .
C36 C 0.8979(5) 0.4398(5) 0.2997(4) 0.0670(14) Uani 1 1 d . . . . .
C23 C 0.5129(6) 0.5309(5) 0.2159(4) 0.0684(14) Uani 1 1 d . . . . .
H23 H 0.5268 0.4956 0.2738 0.082 Uiso 1 1 calc R U . . .
C10 C 0.8888(6) 0.2984(5) 0.9295(4) 0.0726(15) Uani 1 1 d . . . . .
H10 H 0.8791 0.3625 0.8912 0.087 Uiso 1 1 calc R U . . .
C17 C 0.4849(5) -0.0372(5) 0.7929(4) 0.0690(14) Uani 1 1 d . . . . .
C26 C 0.4666(7) 0.6384(5) 0.0406(4) 0.0752(16) Uani 1 1 d . . . . .
H26 H 0.4511 0.6742 -0.0171 0.090 Uiso 1 1 calc R U . . .
C30 C 0.7395(6) 0.7724(5) 0.4552(4) 0.0763(16) Uani 1 1 d . . . . .
H30 H 0.7655 0.8433 0.4292 0.092 Uiso 1 1 calc R U . . .
C21 C 0.7974(6) 0.7437(4) 0.1925(4) 0.0692(14) Uani 1 1 d . . . . .
H21 H 0.8837 0.7885 0.2086 0.083 Uiso 1 1 calc R U . . .
C1 C 0.6596(6) 0.2395(5) 0.6632(4) 0.0727(15) Uani 1 1 d . . . . .
H1A H 0.6001 0.2913 0.6635 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6638(6) 0.5603(5) 0.5355(4) 0.0735(15) Uani 1 1 d . . . . .
H33 H 0.6397 0.4897 0.5625 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3928(6) 0.5014(6) 0.1457(4) 0.0866(17) Uani 1 1 d . . . . .
H24 H 0.3251 0.4449 0.1566 0.104 Uiso 1 1 calc R U . . .
C25 C 0.3697(7) 0.5536(6) 0.0590(4) 0.0873(18) Uani 1 1 d . . . . .
H25 H 0.2876 0.5307 0.0129 0.105 Uiso 1 1 calc R U . . .
C32 C 0.6403(7) 0.6681(5) 0.5662(4) 0.0872(18) Uani 1 1 d . . . . .
H32 H 0.5985 0.6702 0.6143 0.105 Uiso 1 1 calc R U . . .
C13 C 0.9197(6) 0.1082(6) 1.0456(4) 0.0823(17) Uani 1 1 d . . . . .
H13 H 0.9298 0.0447 1.0845 0.099 Uiso 1 1 calc R U . . .
C39 C 0.8006(7) 0.3914(6) 0.2040(4) 0.097(2) Uani 1 1 d . . . . .
H39A H 0.7214 0.3450 0.2138 0.146 Uiso 1 1 calc R U . . .
H39B H 0.8412 0.3414 0.1709 0.146 Uiso 1 1 calc R U . . .
H39C H 0.7772 0.4572 0.1667 0.146 Uiso 1 1 calc R U . . .
C31 C 0.6772(6) 0.7727(6) 0.5274(4) 0.0867(17) Uani 1 1 d . . . . .
H31 H 0.6604 0.8446 0.5497 0.104 Uiso 1 1 calc R U . . .
C11 C 1.0002(6) 0.3038(7) 1.0077(5) 0.097(2) Uani 1 1 d . . . . .
H11 H 1.0666 0.3722 1.0214 0.116 Uiso 1 1 calc R U . . .
C19 C 0.5147(7) -0.1498(5) 0.7473(5) 0.097(2) Uani 1 1 d . . . . .
H19A H 0.5790 -0.1261 0.7130 0.145 Uiso 1 1 calc R U . . .
H19B H 0.4336 -0.1937 0.7040 0.145 Uiso 1 1 calc R U . . .
H19C H 0.5500 -0.1999 0.7965 0.145 Uiso 1 1 calc R U . . .
C20 C 0.3998(6) -0.0707(5) 0.8600(4) 0.0888(18) Uani 1 1 d . . . . .
H20A H 0.4379 -0.1268 0.9027 0.133 Uiso 1 1 calc R U . . .
H20B H 0.3106 -0.1067 0.8234 0.133 Uiso 1 1 calc R U . . .
H20C H 0.3970 0.0003 0.8964 0.133 Uiso 1 1 calc R U . . .
C37 C 0.9489(7) 0.3354(5) 0.3544(5) 0.097(2) Uani 1 1 d . . . . .
H37A H 0.9924 0.3628 0.4202 0.146 Uiso 1 1 calc R U . . .
H37B H 1.0114 0.3063 0.3267 0.146 Uiso 1 1 calc R U . . .
H37C H 0.8749 0.2716 0.3505 0.146 Uiso 1 1 calc R U . . .
C12 C 1.0143(7) 0.2109(7) 1.0649(5) 0.097(2) Uani 1 1 d . . . . .
H12 H 1.0892 0.2175 1.1176 0.116 Uiso 1 1 calc R U . . .
C38 C 1.0170(7) 0.5233(6) 0.2848(5) 0.104(2) Uani 1 1 d . . . . .
H38A H 0.9862 0.5838 0.2437 0.156 Uiso 1 1 calc R U . . .
H38B H 1.0668 0.4781 0.2558 0.156 Uiso 1 1 calc R U . . .
H38C H 1.0733 0.5611 0.3454 0.156 Uiso 1 1 calc R U . . .
C18 C 0.4105(7) 0.0319(6) 0.7145(4) 0.101(2) Uani 1 1 d . . . . .
H18A H 0.4011 0.1069 0.7418 0.152 Uiso 1 1 calc R U . . .
H18B H 0.3235 -0.0145 0.6835 0.152 Uiso 1 1 calc R U . . .
H18C H 0.4597 0.0470 0.6685 0.152 Uiso 1 1 calc R U . . .
H1 H 0.722(7) 0.254(6) 0.544(5) 0.11(3) Uiso 1 1 d . . . . .
H3 H 0.712(7) 0.793(6) 0.053(5) 0.13(3) Uiso 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
C9 N2 C17 124.7(4) . . ?
C14 N2 C9 112.3(4) . . ?
C14 N2 C17 123.0(4) . . ?
C29 N4 C36 122.2(4) . . ?
C35 N4 C29 112.1(4) . . ?
C35 N4 C36 125.6(4) . . ?
C7 N1 H1 111(5) . . ?
C1 N1 C7 108.5(5) . . ?
C1 N1 H1 141(5) . . ?
C27 N3 H3 125(4) . . ?
C21 N3 C27 107.7(4) . . ?
C21 N3 H3 127(4) . . ?
C7 C8 C2 106.8(4) . . ?
C3 C8 C7 119.1(5) . . ?
C3 C8 C2 134.1(4) . . ?
N1 C7 C8 108.0(5) . . ?
N1 C7 C6 130.7(5) . . ?
C6 C7 C8 121.3(5) . . ?
C40 C34 C35 107.9(5) . . ?
C33 C34 C40 122.0(5) . . ?
C33 C34 C35 130.0(5) . . ?
C8 C2 C9 126.5(4) . . ?
C1 C2 C8 105.7(4) . . ?
C1 C2 C9 127.4(5) . . ?
C28 C22 C29 127.5(4) . . ?
C21 C22 C28 106.5(4) . . ?
C21 C22 C29 126.0(5) . . ?
N2 C9 H9 109.7 . . ?
N2 C9 C15 101.4(4) . . ?
C2 C9 N2 114.8(4) . . ?
C2 C9 H9 109.7 . . ?
C2 C9 C15 111.4(4) . . ?
C15 C9 H9 109.7 . . ?
C27 C28 C22 105.4(5) . . ?
C23 C28 C22 134.6(5) . . ?
C23 C28 C27 119.9(5) . . ?
N3 C27 C28 109.3(5) . . ?
N3 C27 C26 129.3(5) . . ?
C26 C27 C28 121.3(5) . . ?
C8 C3 H3A 120.5 . . ?
C4 C3 C8 119.0(4) . . ?
C4 C3 H3A 120.5 . . ?
N4 C29 C22 114.1(4) . . ?
N4 C29 H29 109.7 . . ?
N4 C29 C40 101.2(4) . . ?
C22 C29 H29 109.7 . . ?
C22 C29 C40 112.1(4) . . ?
C40 C29 H29 109.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
O2 C14 N2 126.0(5) . . ?
O2 C14 C16 126.3(5) . . ?
N2 C14 C16 107.7(4) . . ?
C34 C40 C29 110.5(4) . . ?
C34 C40 C30 120.2(5) . . ?
C30 C40 C29 129.3(5) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 C7 117.7(5) . . ?
C5 C6 H6 121.1 . . ?
C16 C15 C9 109.7(4) . . ?
C16 C15 C10 120.4(5) . . ?
C10 C15 C9 129.7(5) . . ?
C15 C16 C14 108.8(5) . . ?
C15 C16 C13 120.6(6) . . ?
C13 C16 C14 130.5(5) . . ?
O3 C35 N4 126.5(5) . . ?
O3 C35 C34 125.8(5) . . ?
N4 C35 C34 107.7(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5 119.0 . . ?
N4 C36 C39 110.2(4) . . ?
N4 C36 C37 110.3(4) . . ?
N4 C36 C38 108.8(4) . . ?
C39 C36 C37 109.6(5) . . ?
C39 C36 C38 109.8(5) . . ?
C38 C36 C37 108.1(5) . . ?
C28 C23 H23 121.0 . . ?
C24 C23 C28 118.0(5) . . ?
C24 C23 H23 121.0 . . ?
C15 C10 H10 121.0 . . ?
C15 C10 C11 118.0(6) . . ?
C11 C10 H10 121.0 . . ?
N2 C17 C19 108.0(4) . . ?
N2 C17 C20 108.9(4) . . ?
N2 C17 C18 110.7(4) . . ?
C20 C17 C19 111.3(5) . . ?
C18 C17 C19 109.1(5) . . ?
C18 C17 C20 108.9(5) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 C27 118.0(5) . . ?
C25 C26 H26 121.0 . . ?
C40 C30 H30 121.0 . . ?
C40 C30 C31 118.0(5) . . ?
C31 C30 H30 121.0 . . ?
N3 C21 C22 111.1(5) . . ?
N3 C21 H21 124.5 . . ?
C22 C21 H21 124.5 . . ?
N1 C1 C2 111.0(5) . . ?
N1 C1 H1A 124.5 . . ?
C2 C1 H1A 124.5 . . ?
C34 C33 H33 121.2 . . ?
C34 C33 C32 117.7(5) . . ?
C32 C33 H33 121.2 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(6) . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C16 C13 H13 120.6 . . ?
C12 C13 C16 118.9(6) . . ?
C12 C13 H13 120.6 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(6) . . ?
C32 C31 H31 119.6 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(6) . . ?
C12 C11 H11 119.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 H12 119.6 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 . . ?
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
O3 C35 1.246(6) . ?
O2 C14 1.234(6) . ?
N2 C9 1.482(6) . ?
N2 C14 1.355(6) . ?
N2 C17 1.496(7) . ?
N4 C29 1.477(6) . ?
N4 C35 1.367(6) . ?
N4 C36 1.501(7) . ?
N1 C7 1.367(7) . ?
N1 C1 1.359(7) . ?
N1 H1 0.78(7) . ?
N3 C27 1.376(7) . ?
N3 C21 1.361(7) . ?
N3 H3 0.99(7) . ?
C8 C7 1.414(6) . ?
C8 C2 1.433(7) . ?
C8 C3 1.398(6) . ?
C7 C6 1.393(7) . ?
C34 C40 1.376(7) . ?
C34 C35 1.472(7) . ?
C34 C33 1.368(7) . ?
C2 C9 1.482(6) . ?
C2 C1 1.372(7) . ?
C22 C28 1.449(7) . ?
C22 C29 1.503(6) . ?
C22 C21 1.363(6) . ?
C9 H9 0.9800 . ?
C9 C15 1.505(7) . ?
C28 C27 1.403(6) . ?
C28 C23 1.388(7) . ?
C27 C26 1.389(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.368(7) . ?
C29 H29 0.9800 . ?
C29 C40 1.516(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(7) . ?
C14 C16 1.455(8) . ?
C40 C30 1.377(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.359(7) . ?
C15 C16 1.378(7) . ?
C15 C10 1.383(7) . ?
C16 C13 1.383(7) . ?
C5 H5 0.9300 . ?
C36 C39 1.510(7) . ?
C36 C37 1.533(7) . ?
C36 C38 1.515(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(8) . ?
C17 C19 1.539(7) . ?
C17 C20 1.520(7) . ?
C17 C18 1.515(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.372(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(8) . ?
C21 H21 0.9300 . ?
C1 H1A 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.371(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(8) . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.371(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.368(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C31 H31 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.361(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C12 H12 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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
O2 C14 C16 C15 177.2(5) . . . . ?
O2 C14 C16 C13 -0.6(9) . . . . ?
N2 C9 C15 C16 3.1(5) . . . . ?
N2 C9 C15 C10 177.6(5) . . . . ?
N2 C14 C16 C15 -0.7(6) . . . . ?
N2 C14 C16 C13 -178.5(5) . . . . ?
N4 C29 C40 C34 -4.6(5) . . . . ?
N4 C29 C40 C30 174.1(5) . . . . ?
N1 C7 C6 C5 179.1(5) . . . . ?
N3 C27 C26 C25 177.7(5) . . . . ?
C8 C7 C6 C5 1.7(8) . . . . ?
C8 C2 C9 N2 -58.9(7) . . . . ?
C8 C2 C9 C15 55.5(6) . . . . ?
C8 C2 C1 N1 1.4(6) . . . . ?
C8 C3 C4 C5 -0.3(8) . . . . ?
C7 N1 C1 C2 -1.4(6) . . . . ?
C7 C8 C2 C9 -174.5(5) . . . . ?
C7 C8 C2 C1 -0.8(6) . . . . ?
C7 C8 C3 C4 1.8(7) . . . . ?
C7 C6 C5 C4 -0.2(8) . . . . ?
C34 C40 C30 C31 -0.8(8) . . . . ?
C34 C33 C32 C31 -0.9(9) . . . . ?
C2 C8 C7 N1 0.0(6) . . . . ?
C2 C8 C7 C6 177.9(5) . . . . ?
C2 C8 C3 C4 -178.7(5) . . . . ?
C2 C9 C15 C16 -119.5(5) . . . . ?
C2 C9 C15 C10 55.1(7) . . . . ?
C22 C28 C27 N3 -0.1(5) . . . . ?
C22 C28 C27 C26 177.8(4) . . . . ?
C22 C28 C23 C24 -177.4(5) . . . . ?
C22 C29 C40 C34 117.4(5) . . . . ?
C22 C29 C40 C30 -63.9(7) . . . . ?
C9 N2 C14 O2 -175.1(5) . . . . ?
C9 N2 C14 C16 2.8(5) . . . . ?
C9 N2 C17 C19 115.9(5) . . . . ?
C9 N2 C17 C20 -123.1(5) . . . . ?
C9 N2 C17 C18 -3.5(7) . . . . ?
C9 C2 C1 N1 175.0(5) . . . . ?
C9 C15 C16 C14 -1.6(6) . . . . ?
C9 C15 C16 C13 176.5(4) . . . . ?
C9 C15 C10 C11 -174.5(5) . . . . ?
C28 C22 C29 N4 55.2(6) . . . . ?
C28 C22 C29 C40 -59.1(6) . . . . ?
C28 C22 C21 N3 0.3(6) . . . . ?
C28 C27 C26 C25 0.3(8) . . . . ?
C28 C23 C24 C25 -0.4(8) . . . . ?
C27 N3 C21 C22 -0.4(6) . . . . ?
C27 C28 C23 C24 1.4(8) . . . . ?
C27 C26 C25 C24 0.8(8) . . . . ?
C3 C8 C7 N1 179.6(4) . . . . ?
C3 C8 C7 C6 -2.5(8) . . . . ?
C3 C8 C2 C9 6.0(9) . . . . ?
C3 C8 C2 C1 179.7(6) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C29 N4 C35 O3 172.5(4) . . . . ?
C29 N4 C35 C34 -7.4(5) . . . . ?
C29 N4 C36 C39 -87.0(6) . . . . ?
C29 N4 C36 C37 151.9(5) . . . . ?
C29 N4 C36 C38 33.5(6) . . . . ?
C29 C22 C28 C27 -179.3(4) . . . . ?
C29 C22 C28 C23 -0.4(9) . . . . ?
C29 C22 C21 N3 179.5(4) . . . . ?
C29 C40 C30 C31 -179.4(5) . . . . ?
C14 N2 C9 C2 116.7(5) . . . . ?
C14 N2 C9 C15 -3.6(5) . . . . ?
C14 N2 C17 C19 -65.9(6) . . . . ?
C14 N2 C17 C20 55.1(6) . . . . ?
C14 N2 C17 C18 174.7(5) . . . . ?
C14 C16 C13 C12 176.8(6) . . . . ?
C40 C34 C35 O3 -175.8(5) . . . . ?
C40 C34 C35 N4 4.1(5) . . . . ?
C40 C34 C33 C32 0.7(8) . . . . ?
C40 C30 C31 C32 0.7(9) . . . . ?
C15 C16 C13 C12 -0.9(8) . . . . ?
C15 C10 C11 C12 -0.8(9) . . . . ?
C16 C15 C10 C11 -0.4(8) . . . . ?
C16 C13 C12 C11 -0.4(10) . . . . ?
C35 N4 C29 C22 -113.2(5) . . . . ?
C35 N4 C29 C40 7.4(5) . . . . ?
C35 N4 C36 C39 89.5(6) . . . . ?
C35 N4 C36 C37 -31.7(6) . . . . ?
C35 N4 C36 C38 -150.1(5) . . . . ?
C35 C34 C40 C29 0.6(5) . . . . ?
C35 C34 C40 C30 -178.2(4) . . . . ?
C35 C34 C33 C32 178.7(5) . . . . ?
C36 N4 C29 C22 63.7(6) . . . . ?
C36 N4 C29 C40 -175.7(4) . . . . ?
C36 N4 C35 O3 -4.3(8) . . . . ?
C36 N4 C35 C34 175.8(4) . . . . ?
C23 C28 C27 N3 -179.3(4) . . . . ?
C23 C28 C27 C26 -1.4(7) . . . . ?
C23 C24 C25 C26 -0.7(9) . . . . ?
C10 C15 C16 C14 -176.8(5) . . . . ?
C10 C15 C16 C13 1.3(8) . . . . ?
C10 C11 C12 C13 1.3(10) . . . . ?
C17 N2 C9 C2 -65.0(6) . . . . ?
C17 N2 C9 C15 174.8(4) . . . . ?
C17 N2 C14 O2 6.4(8) . . . . ?
C17 N2 C14 C16 -175.6(4) . . . . ?
C21 N3 C27 C28 0.3(6) . . . . ?
C21 N3 C27 C26 -177.4(5) . . . . ?
C21 C22 C28 C27 -0.1(5) . . . . ?
C21 C22 C28 C23 178.9(6) . . . . ?
C21 C22 C29 N4 -123.9(5) . . . . ?
C21 C22 C29 C40 121.8(5) . . . . ?
C1 N1 C7 C8 0.9(6) . . . . ?
C1 N1 C7 C6 -176.8(6) . . . . ?
C1 C2 C9 N2 128.6(5) . . . . ?
C1 C2 C9 C15 -116.9(6) . . . . ?
C33 C34 C40 C29 179.0(5) . . . . ?
C33 C34 C40 C30 0.2(8) . . . . ?
C33 C34 C35 O3 6.0(8) . . . . ?
C33 C34 C35 N4 -174.1(5) . . . . ?
C33 C32 C31 C30 0.2(9) . . . . ?
