#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:14:36 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157892.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_7157892
loop_
_publ_author_name
'Liu, Anan'
'Ma, Dongge'
'Qian, Yuhang'
'Li, Jundan'
'Zhai, Shan'
'Wang, Yi'
'Chen, Chuncheng'
_publ_section_title
;
 A powerful azomethine ylide route mediated by TiO₂
 photocatalysis for the preparation of polysubstituted imidazolidines.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2192
_journal_page_last               2197
_journal_paper_doi               10.1039/d0ob02277b
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C30 H30 N2'
_chemical_formula_sum            'C30 H30 N2'
_chemical_formula_weight         418.56
_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     direct
_audit_creation_date             2018-07-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-07-19 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.20(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.342(6)
_cell_length_b                   5.8152(12)
_cell_length_c                   29.181(6)
_cell_measurement_reflns_used    12726
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4775
_cell_measurement_theta_min      1.3092
_cell_volume                     4812(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30614
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         1.397
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.1029
_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)+(0.0200P)²+3.8773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6822
_reflns_number_total             8612
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02277b2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_ambient_temperature' value '173(2' was changed to
'173(2)' -- precision was estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7157892.cif.
;
_cod_database_code               7157892
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C1A(H1A), C2A(H2A), C3A(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C24(H24A,H24B), C16A(H16C,H16D), C24A(H24C,H24D)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C5A(H5A), C6A(H6A), C7A(H7A),
 C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
  C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C26A(H26A),
 C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F)
;
_shelx_shelxl_version_number     2014/7
_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
N1 N 0.88860(8) 0.7208(5) 0.52348(9) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.84506(8) 0.6965(5) 0.57104(9) 0.0293(6) Uani 1 1 d . . . . .
C1 C 0.92114(10) 0.7087(6) 0.57715(10) 0.0277(7) Uani 1 1 d . . . . .
H1 H 0.9273 0.5440 0.5878 0.033 Uiso 1 1 calc R . . . .
C2 C 0.88985(10) 0.8164(6) 0.59985(11) 0.0282(7) Uani 1 1 d . . . . .
H2 H 0.8856 0.9834 0.5909 0.034 Uiso 1 1 calc R . . . .
C3 C 0.84243(11) 0.6444(6) 0.52022(11) 0.0300(8) Uani 1 1 d . . . . .
H3 H 0.8171 0.7407 0.4945 0.036 Uiso 1 1 calc R . . . .
C4 C 0.96732(11) 0.8301(6) 0.59026(11) 0.0285(7) Uani 1 1 d . . . . .
C5 C 0.96936(12) 1.0361(6) 0.56722(13) 0.0381(9) Uani 1 1 d . . . . .
H5 H 0.9412 1.1011 0.5423 0.046 Uiso 1 1 calc R . . . .
C6 C 1.01198(13) 1.1483(7) 0.58013(14) 0.0489(10) Uani 1 1 d . . . . .
H6 H 1.0130 1.2888 0.5640 0.059 Uiso 1 1 calc R . . . .
C7 C 1.05277(13) 1.0557(8) 0.61629(14) 0.0502(11) Uani 1 1 d . . . . .
H7 H 1.0820 1.1329 0.6255 0.060 Uiso 1 1 calc R . . . .
C8 C 1.05121(12) 0.8506(7) 0.63914(12) 0.0434(10) Uani 1 1 d . . . . .
H8 H 1.0794 0.7858 0.6639 0.052 Uiso 1 1 calc R . . . .
C9 C 1.00862(11) 0.7386(6) 0.62616(11) 0.0354(8) Uani 1 1 d . . . . .
H9 H 1.0079 0.5973 0.6422 0.042 Uiso 1 1 calc R . . . .
C10 C 0.90776(10) 0.7920(6) 0.65673(11) 0.0282(7) Uani 1 1 d . . . . .
C11 C 0.93507(11) 0.9659(6) 0.68793(11) 0.0329(8) Uani 1 1 d . . . . .
H11 H 0.9410 1.1012 0.6733 0.039 Uiso 1 1 calc R . . . .
C12 C 0.95392(12) 0.9446(6) 0.74045(12) 0.0365(8) Uani 1 1 d . . . . .
H12 H 0.9729 1.0638 0.7616 0.044 Uiso 1 1 calc R . . . .
C13 C 0.94475(11) 0.7493(6) 0.76157(12) 0.0366(9) Uani 1 1 d . . . . .
H13 H 0.9572 0.7343 0.7973 0.044 Uiso 1 1 calc R . . . .
C14 C 0.91750(11) 0.5758(6) 0.73082(12) 0.0377(8) Uani 1 1 d . . . . .
H14 H 0.9113 0.4415 0.7455 0.045 Uiso 1 1 calc R . . . .
C15 C 0.89900(11) 0.5960(6) 0.67849(12) 0.0343(8) Uani 1 1 d . . . . .
H15 H 0.8803 0.4755 0.6575 0.041 Uiso 1 1 calc R . . . .
C16 C 0.80358(11) 0.8190(6) 0.57018(12) 0.0353(8) Uani 1 1 d . . . . .
H16A H 0.7987 0.9624 0.5503 0.042 Uiso 1 1 calc R . . . .
H16B H 0.8093 0.8614 0.6052 0.042 Uiso 1 1 calc R . . . .
C17 C 0.75986(11) 0.6709(6) 0.54704(12) 0.0336(8) Uani 1 1 d . . . . .
C18 C 0.72397(12) 0.7243(7) 0.50044(13) 0.0461(10) Uani 1 1 d . . . . .
H18 H 0.7255 0.8628 0.4839 0.055 Uiso 1 1 calc R . . . .
C19 C 0.68571(13) 0.5775(8) 0.47752(15) 0.0590(12) Uani 1 1 d . . . . .
H19 H 0.6614 0.6150 0.4453 0.071 Uiso 1 1 calc R . . . .
C20 C 0.68292(14) 0.3779(8) 0.50139(16) 0.0579(12) Uani 1 1 d . . . . .
H20 H 0.6570 0.2766 0.4855 0.069 Uiso 1 1 calc R . . . .
C21 C 0.71786(13) 0.3252(7) 0.54843(15) 0.0482(10) Uani 1 1 d . . . . .
H21 H 0.7156 0.1891 0.5653 0.058 Uiso 1 1 calc R . . . .
C22 C 0.75619(12) 0.4696(6) 0.57120(13) 0.0398(9) Uani 1 1 d . . . . .
H22 H 0.7802 0.4316 0.6036 0.048 Uiso 1 1 calc R . . . .
C23 C 0.83067(12) 0.3917(6) 0.50737(12) 0.0381(9) Uani 1 1 d . . . . .
H23A H 0.8283 0.3606 0.4734 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.8005 0.3558 0.5084 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.8556 0.2960 0.5321 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.90541(11) 0.6104(6) 0.48916(11) 0.0321(8) Uani 1 1 d . . . . .
H24A H 0.9080 0.4427 0.4956 0.038 Uiso 1 1 calc R . . . .
H24B H 0.9373 0.6691 0.4965 0.038 Uiso 1 1 calc R . . . .
C25 C 0.87329(10) 0.6525(6) 0.43383(11) 0.0275(7) Uani 1 1 d . . . . .
C26 C 0.84798(11) 0.8547(6) 0.41732(12) 0.0334(8) Uani 1 1 d . . . . .
H26 H 0.8496 0.9689 0.4413 0.040 Uiso 1 1 calc R . . . .
C27 C 0.82029(11) 0.8921(6) 0.36608(12) 0.0396(9) Uani 1 1 d . . . . .
H27 H 0.8029 1.0308 0.3551 0.048 Uiso 1 1 calc R . . . .
C28 C 0.81817(12) 0.7274(7) 0.33109(12) 0.0424(9) Uani 1 1 d . . . . .
H28 H 0.7996 0.7534 0.2960 0.051 Uiso 1 1 calc R . . . .
C29 C 0.84316(12) 0.5242(7) 0.34728(12) 0.0428(9) Uani 1 1 d . . . . .
H29 H 0.8416 0.4101 0.3233 0.051 Uiso 1 1 calc R . . . .
C30 C 0.87035(12) 0.4875(6) 0.39832(12) 0.0368(8) Uani 1 1 d . . . . .
H30 H 0.8873 0.3473 0.4092 0.044 Uiso 1 1 calc R . . . .
N1A N 0.60604(8) 0.3487(5) 0.20397(9) 0.0314(7) Uani 1 1 d . . . . .
N2A N 0.63672(9) 0.3591(5) 0.14394(9) 0.0310(6) Uani 1 1 d . . . . .
C1A C 0.65681(10) 0.3989(6) 0.22986(11) 0.0312(8) Uani 1 1 d . . . . .
H1A H 0.6617 0.5687 0.2294 0.037 Uiso 1 1 calc R . . . .
C2A C 0.67329(10) 0.2828(6) 0.19314(11) 0.0304(8) Uani 1 1 d . . . . .
H2A H 0.6708 0.1124 0.1959 0.036 Uiso 1 1 calc R . . . .
C3A C 0.59281(11) 0.4021(6) 0.15018(12) 0.0349(8) Uani 1 1 d . . . . .
H3A H 0.5679 0.2922 0.1284 0.042 Uiso 1 1 calc R . . . .
C4A C 0.67967(11) 0.3144(6) 0.28384(12) 0.0329(8) Uani 1 1 d . . . . .
C5A C 0.66867(12) 0.1036(6) 0.29799(13) 0.0418(9) Uani 1 1 d . . . . .
H5A H 0.6466 0.0056 0.2731 0.050 Uiso 1 1 calc R . . . .
C6A C 0.68987(13) 0.0342(7) 0.34858(14) 0.0498(10) Uani 1 1 d . . . . .
H6A H 0.6820 -0.1102 0.3581 0.060 Uiso 1 1 calc R . . . .
C7A C 0.72221(14) 0.1749(8) 0.38468(14) 0.0563(11) Uani 1 1 d . . . . .
H7A H 0.7365 0.1276 0.4191 0.068 Uiso 1 1 calc R . . . .
C8A C 0.73375(14) 0.3835(8) 0.37098(14) 0.0581(12) Uani 1 1 d . . . . .
H8A H 0.7563 0.4800 0.3958 0.070 Uiso 1 1 calc R . . . .
C9A C 0.71237(12) 0.4525(7) 0.32078(13) 0.0434(9) Uani 1 1 d . . . . .
H9A H 0.7203 0.5974 0.3115 0.052 Uiso 1 1 calc R . . . .
C10A C 0.72216(11) 0.3404(6) 0.19862(11) 0.0313(8) Uani 1 1 d . . . . .
C11A C 0.75838(11) 0.1837(6) 0.22012(12) 0.0388(9) Uani 1 1 d . . . . .
H11A H 0.7523 0.0411 0.2321 0.047 Uiso 1 1 calc R . . . .
C12A C 0.80349(12) 0.2300(7) 0.22469(13) 0.0462(10) Uani 1 1 d . . . . .
H12A H 0.8279 0.1199 0.2396 0.055 Uiso 1 1 calc R . . . .
C13A C 0.81257(13) 0.4372(8) 0.20739(13) 0.0480(10) Uani 1 1 d . . . . .
H13A H 0.8432 0.4698 0.2100 0.058 Uiso 1 1 calc R . . . .
C14A C 0.77674(13) 0.5969(7) 0.18622(13) 0.0440(9) Uani 1 1 d . . . . .
H14A H 0.7830 0.7407 0.1749 0.053 Uiso 1 1 calc R . . . .
C15A C 0.73187(12) 0.5486(6) 0.18147(12) 0.0381(9) Uani 1 1 d . . . . .
H15A H 0.7074 0.6585 0.1664 0.046 Uiso 1 1 calc R . . . .
C16A C 0.63108(12) 0.1993(6) 0.10309(11) 0.0367(8) Uani 1 1 d . . . . .
H16C H 0.6160 0.0567 0.1076 0.044 Uiso 1 1 calc R . . . .
H16D H 0.6627 0.1578 0.1057 0.044 Uiso 1 1 calc R . . . .
C17A C 0.60188(11) 0.2944(6) 0.05079(12) 0.0340(8) Uani 1 1 d . . . . .
C18A C 0.56540(12) 0.1652(7) 0.01596(13) 0.0451(9) Uani 1 1 d . . . . .
H18A H 0.5575 0.0220 0.0260 0.054 Uiso 1 1 calc R . . . .
C19A C 0.54036(14) 0.2416(8) -0.03321(14) 0.0601(12) Uani 1 1 d . . . . .
H19A H 0.5157 0.1500 -0.0568 0.072 Uiso 1 1 calc R . . . .
C20A C 0.55118(15) 0.4509(8) -0.04794(14) 0.0583(12) Uani 1 1 d . . . . .
H20A H 0.5339 0.5036 -0.0817 0.070 Uiso 1 1 calc R . . . .
C21A C 0.58708(13) 0.5834(7) -0.01361(14) 0.0473(10) Uani 1 1 d . . . . .
H21A H 0.5944 0.7282 -0.0236 0.057 Uiso 1 1 calc R . . . .
C22A C 0.61259(12) 0.5043(6) 0.03578(13) 0.0413(9) Uani 1 1 d . . . . .
H22A H 0.6375 0.5950 0.0593 0.050 Uiso 1 1 calc R . . . .
C23A C 0.57609(13) 0.6454(6) 0.13455(13) 0.0464(10) Uani 1 1 d . . . . .
H23D H 0.5469 0.6720 0.1385 0.070 Uiso 1 1 calc GR . . . .
H23E H 0.5701 0.6685 0.0991 0.070 Uiso 1 1 calc GR . . . .
H23F H 0.6004 0.7536 0.1560 0.070 Uiso 1 1 calc GR . . . .
C24A C 0.57738(11) 0.4551(6) 0.22662(11) 0.0342(8) Uani 1 1 d . . . . .
H24C H 0.5788 0.6243 0.2237 0.041 Uiso 1 1 calc R . . . .
H24D H 0.5909 0.4159 0.2631 0.041 Uiso 1 1 calc R . . . .
C25A C 0.52617(11) 0.3787(6) 0.20187(11) 0.0286(7) Uani 1 1 d . . . . .
C26A C 0.51304(11) 0.1658(6) 0.17865(12) 0.0345(8) Uani 1 1 d . . . . .
H26A H 0.5364 0.0650 0.1774 0.041 Uiso 1 1 calc R . . . .
C27A C 0.46584(12) 0.0986(7) 0.15714(12) 0.0415(9) Uani 1 1 d . . . . .
H27A H 0.4570 -0.0464 0.1408 0.050 Uiso 1 1 calc R . . . .
C28A C 0.43189(12) 0.2429(7) 0.15957(13) 0.0426(9) Uani 1 1 d . . . . .
H28A H 0.3997 0.1970 0.1453 0.051 Uiso 1 1 calc R . . . .
C29A C 0.44494(12) 0.4544(7) 0.18291(13) 0.0423(9) Uani 1 1 d . . . . .
H29A H 0.4216 0.5542 0.1846 0.051 Uiso 1 1 calc R . . . .
C30A C 0.49178(11) 0.5218(6) 0.20393(12) 0.0346(8) Uani 1 1 d . . . . .
H30A H 0.5004 0.6676 0.2199 0.042 Uiso 1 1 calc R . . . .
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'
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
C1 N1 C3 105.8(2) . . ?
C1 N1 C24 115.0(2) . . ?
C24 N1 C3 116.9(3) . . ?
C2 N2 C3 107.6(2) . . ?
C2 N2 C16 113.7(2) . . ?
C16 N2 C3 114.2(2) . . ?
N1 C1 H1 109.4 . . ?
N1 C1 C2 99.2(2) . . ?
N1 C1 C4 114.0(2) . . ?
C2 C1 H1 109.4 . . ?
C4 C1 H1 109.4 . . ?
C4 C1 C2 114.9(3) . . ?
N2 C2 C1 101.0(2) . . ?
N2 C2 H2 108.8 . . ?
N2 C2 C10 113.6(2) . . ?
C1 C2 H2 108.8 . . ?
C10 C2 C1 115.4(2) . . ?
C10 C2 H2 108.8 . . ?
N1 C3 N2 103.8(2) . . ?
N1 C3 H3 108.9 . . ?
N1 C3 C23 115.7(3) . . ?
N2 C3 H3 108.9 . . ?
N2 C3 C23 110.4(3) . . ?
C23 C3 H3 108.9 . . ?
C5 C4 C1 121.3(3) . . ?
C9 C4 C1 120.1(3) . . ?
C9 C4 C5 118.6(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 120.6(3) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C2 119.2(3) . . ?
C11 C10 C15 119.1(3) . . ?
C15 C10 C2 121.7(3) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.1(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 C17 110.9(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 C22 118.6(3) . . ?
C22 C17 C16 120.4(3) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.0 . . ?
N1 C24 H24B 109.0 . . ?
N1 C24 C25 112.9(3) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C26 C25 C24 122.0(3) . . ?
C26 C25 C30 118.8(3) . . ?
C30 C25 C24 119.2(3) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C1A N1A C3A 104.9(2) . . ?
C24A N1A C1A 115.0(2) . . ?
C24A N1A C3A 116.3(2) . . ?
C2A N2A C3A 108.0(2) . . ?
C16A N2A C2A 112.2(3) . . ?
C16A N2A C3A 114.3(3) . . ?
N1A C1A H1A 109.1 . . ?
N1A C1A C2A 99.6(2) . . ?
N1A C1A C4A 113.6(3) . . ?
C2A C1A H1A 109.1 . . ?
C4A C1A H1A 109.1 . . ?
C4A C1A C2A 115.8(3) . . ?
N2A C2A C1A 101.2(2) . . ?
N2A C2A H2A 108.7 . . ?
N2A C2A C10A 111.7(3) . . ?
C1A C2A H2A 108.7 . . ?
C10A C2A C1A 117.3(3) . . ?
C10A C2A H2A 108.7 . . ?
N1A C3A N2A 103.9(2) . . ?
N1A C3A H3A 109.3 . . ?
N1A C3A C23A 115.0(3) . . ?
N2A C3A H3A 109.3 . . ?
N2A C3A C23A 110.0(3) . . ?
C23A C3A H3A 109.3 . . ?
C5A C4A C1A 122.2(3) . . ?
C5A C4A C9A 118.5(3) . . ?
C9A C4A C1A 119.3(3) . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.3(4) . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.1(4) . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 119.9 . . ?
C8A C7A C6A 120.1(4) . . ?
C8A C7A H7A 119.9 . . ?
C7A C8A H8A 120.2 . . ?
C7A C8A C9A 119.7(4) . . ?
C9A C8A H8A 120.2 . . ?
C4A C9A C8A 121.3(4) . . ?
C4A C9A H9A 119.4 . . ?
C8A C9A H9A 119.4 . . ?
C11A C10A C2A 120.2(3) . . ?
C11A C10A C15A 118.3(3) . . ?
C15A C10A C2A 121.5(3) . . ?
C10A C11A H11A 119.3 . . ?
C10A C11A C12A 121.5(4) . . ?
C12A C11A H11A 119.3 . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A C11A 119.6(4) . . ?
C13A C12A H12A 120.2 . . ?
C12A C13A H13A 120.2 . . ?
C12A C13A C14A 119.6(3) . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.4(4) . . ?
C15A C14A H14A 119.8 . . ?
C10A C15A H15A 119.7 . . ?
C14A C15A C10A 120.6(3) . . ?
C14A C15A H15A 119.7 . . ?
N2A C16A H16C 108.8 . . ?
N2A C16A H16D 108.8 . . ?
N2A C16A C17A 113.7(3) . . ?
H16C C16A H16D 107.7 . . ?
C17A C16A H16C 108.8 . . ?
C17A C16A H16D 108.8 . . ?
C18A C17A C16A 119.9(3) . . ?
C18A C17A C22A 118.8(3) . . ?
C22A C17A C16A 121.2(3) . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A C17A 120.9(4) . . ?
C19A C18A H18A 119.5 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0(4) . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 119.9(4) . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.1 . . ?
C20A C21A C22A 119.8(4) . . ?
C22A C21A H21A 120.1 . . ?
C17A C22A C21A 120.5(3) . . ?
C17A C22A H22A 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C3A C23A H23D 109.5 . . ?
C3A C23A H23E 109.5 . . ?
C3A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N1A C24A H24C 109.0 . . ?
N1A C24A H24D 109.0 . . ?
N1A C24A C25A 113.0(3) . . ?
H24C C24A H24D 107.8 . . ?
C25A C24A H24C 109.0 . . ?
C25A C24A H24D 109.0 . . ?
C26A C25A C24A 121.8(3) . . ?
C30A C25A C24A 119.3(3) . . ?
C30A C25A C26A 118.9(3) . . ?
C25A C26A H26A 119.8 . . ?
C25A C26A C27A 120.5(3) . . ?
C27A C26A H26A 119.8 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0(3) . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.2 . . ?
C27A C28A C29A 119.6(3) . . ?
C29A C28A H28A 120.2 . . ?
C28A C29A H29A 119.8 . . ?
C28A C29A C30A 120.4(3) . . ?
C30A C29A H29A 119.8 . . ?
C25A C30A C29A 120.6(3) . . ?
C25A C30A H30A 119.7 . . ?
C29A C30A H30A 119.7 . . ?
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
N1 C1 1.462(4) . ?
N1 C3 1.478(4) . ?
N1 C24 1.463(4) . ?
N2 C2 1.469(4) . ?
N2 C3 1.481(4) . ?
N2 C16 1.473(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.531(4) . ?
C1 C4 1.506(4) . ?
C2 H2 1.0000 . ?
C2 C10 1.516(4) . ?
C3 H3 1.0000 . ?
C3 C23 1.523(5) . ?
C4 C5 1.389(4) . ?
C4 C9 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(4) . ?
C10 C15 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(4) . ?
C17 C18 1.382(4) . ?
C17 C22 1.396(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.515(4) . ?
C25 C26 1.385(4) . ?
C25 C30 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9500 . ?
N1A C1A 1.471(4) . ?
N1A C3A 1.476(4) . ?
N1A C24A 1.460(4) . ?
N2A C2A 1.473(4) . ?
N2A C3A 1.484(4) . ?
N2A C16A 1.462(4) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.530(4) . ?
C1A C4A 1.509(4) . ?
C2A H2A 1.0000 . ?
C2A C10A 1.508(4) . ?
C3A H3A 1.0000 . ?
C3A C23A 1.510(5) . ?
C4A C5A 1.383(5) . ?
C4A C9A 1.385(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.396(5) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.377(5) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.373(6) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.386(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.381(4) . ?
C10A C15A 1.392(5) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.389(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.382(5) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.384(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(4) . ?
C15A H15A 0.9500 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.511(4) . ?
C17A C18A 1.384(5) . ?
C17A C22A 1.385(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.383(5) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.381(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.380(5) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.396(5) . ?
C22A H22A 0.9500 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.519(4) . ?
C25A C26A 1.387(4) . ?
C25A C30A 1.383(4) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.394(4) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.381(5) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.380(5) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.385(4) . ?
C30A H30A 0.9500 . ?
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
N1 C1 C2 N2 45.3(3) . . . . ?
N1 C1 C2 C10 168.2(3) . . . . ?
N1 C1 C4 C5 38.0(4) . . . . ?
N1 C1 C4 C9 -142.8(3) . . . . ?
N1 C24 C25 C26 32.3(4) . . . . ?
N1 C24 C25 C30 -150.0(3) . . . . ?
N2 C2 C10 C11 -151.0(3) . . . . ?
N2 C2 C10 C15 31.5(4) . . . . ?
N2 C16 C17 C18 -110.8(3) . . . . ?
N2 C16 C17 C22 65.6(4) . . . . ?
C1 N1 C3 N2 25.5(3) . . . . ?
C1 N1 C3 C23 -95.6(3) . . . . ?
C1 N1 C24 C25 -173.0(3) . . . . ?
C1 C2 C10 C11 93.1(4) . . . . ?
C1 C2 C10 C15 -84.4(4) . . . . ?
C1 C4 C5 C6 179.0(3) . . . . ?
C1 C4 C9 C8 -178.9(3) . . . . ?
C2 N2 C3 N1 4.7(3) . . . . ?
C2 N2 C3 C23 129.3(3) . . . . ?
C2 N2 C16 C17 -171.3(2) . . . . ?
C2 C1 C4 C5 -75.6(4) . . . . ?
C2 C1 C4 C9 103.6(3) . . . . ?
C2 C10 C11 C12 -177.1(3) . . . . ?
C2 C10 C15 C14 177.5(3) . . . . ?
C3 N1 C1 C2 -44.0(3) . . . . ?
C3 N1 C1 C4 -166.7(3) . . . . ?
C3 N1 C24 C25 62.2(4) . . . . ?
C3 N2 C2 C1 -31.1(3) . . . . ?
C3 N2 C2 C10 -155.3(3) . . . . ?
C3 N2 C16 C17 64.8(3) . . . . ?
C4 C1 C2 N2 167.3(2) . . . . ?
C4 C1 C2 C10 -69.8(4) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C4 C9 C8 0.3(5) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 C4 0.1(5) . . . . ?
C9 C4 C5 C6 -0.2(5) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C11 C10 C15 C14 0.0(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C10 -0.2(5) . . . . ?
C15 C10 C11 C12 0.5(5) . . . . ?
C16 N2 C2 C1 -158.5(2) . . . . ?
C16 N2 C2 C10 77.3(3) . . . . ?
C16 N2 C3 N1 131.8(3) . . . . ?
C16 N2 C3 C23 -103.6(3) . . . . ?
C16 C17 C18 C19 174.7(3) . . . . ?
C16 C17 C22 C21 -175.3(3) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C17 C22 C21 1.2(5) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C20 C21 C22 C17 0.4(5) . . . . ?
C22 C17 C18 C19 -1.8(5) . . . . ?
C24 N1 C1 C2 -174.5(3) . . . . ?
C24 N1 C1 C4 62.8(4) . . . . ?
C24 N1 C3 N2 154.9(2) . . . . ?
C24 N1 C3 C23 33.8(4) . . . . ?
C24 C25 C26 C27 177.4(3) . . . . ?
C24 C25 C30 C29 -177.0(3) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C25 C30 C29 0.8(5) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
N1A C1A C2A N2A 44.0(3) . . . . ?
N1A C1A C2A C10A 165.8(3) . . . . ?
N1A C1A C4A C5A 40.6(4) . . . . ?
N1A C1A C4A C9A -138.6(3) . . . . ?
N1A C24A C25A C26A 27.7(4) . . . . ?
N1A C24A C25A C30A -154.5(3) . . . . ?
N2A C2A C10A C11A -138.7(3) . . . . ?
N2A C2A C10A C15A 40.0(4) . . . . ?
N2A C16A C17A C18A -130.8(3) . . . . ?
N2A C16A C17A C22A 53.0(4) . . . . ?
C1A N1A C3A N2A 28.8(3) . . . . ?
C1A N1A C3A C23A -91.3(3) . . . . ?
C1A N1A C24A C25A -174.1(3) . . . . ?
C1A C2A C10A C11A 105.1(4) . . . . ?
C1A C2A C10A C15A -76.2(4) . . . . ?
C1A C4A C5A C6A -178.5(3) . . . . ?
C1A C4A C9A C8A 179.0(3) . . . . ?
C2A N2A C3A N1A 0.2(3) . . . . ?
C2A N2A C3A C23A 123.8(3) . . . . ?
C2A N2A C16A C17A -167.6(3) . . . . ?
C2A C1A C4A C5A -73.8(4) . . . . ?
C2A C1A C4A C9A 107.0(4) . . . . ?
C2A C10A C11A C12A 178.6(3) . . . . ?
C2A C10A C15A C14A -179.1(3) . . . . ?
C3A N1A C1A C2A -45.4(3) . . . . ?
C3A N1A C1A C4A -169.2(3) . . . . ?
C3A N1A C24A C25A 62.7(4) . . . . ?
C3A N2A C2A C1A -27.5(3) . . . . ?
C3A N2A C2A C10A -153.1(3) . . . . ?
C3A N2A C16A C17A 69.1(4) . . . . ?
C4A C1A C2A N2A 166.2(3) . . . . ?
C4A C1A C2A C10A -72.0(4) . . . . ?
C4A C5A C6A C7A -0.5(5) . . . . ?
C5A C4A C9A C8A -0.2(5) . . . . ?
C5A C6A C7A C8A -0.2(6) . . . . ?
C6A C7A C8A C9A 0.6(6) . . . . ?
C7A C8A C9A C4A -0.4(6) . . . . ?
C9A C4A C5A C6A 0.7(5) . . . . ?
C10A C11A C12A C13A 0.0(5) . . . . ?
C11A C10A C15A C14A -0.4(5) . . . . ?
C11A C12A C13A C14A 0.7(5) . . . . ?
C12A C13A C14A C15A -1.2(5) . . . . ?
C13A C14A C15A C10A 1.1(5) . . . . ?
C15A C10A C11A C12A -0.1(5) . . . . ?
C16A N2A C2A C1A -154.3(3) . . . . ?
C16A N2A C2A C10A 80.1(3) . . . . ?
C16A N2A C3A N1A 125.7(3) . . . . ?
C16A N2A C3A C23A -110.7(3) . . . . ?
C16A C17A C18A C19A -175.4(3) . . . . ?
C16A C17A C22A C21A 176.1(3) . . . . ?
C17A C18A C19A C20A -0.9(6) . . . . ?
C18A C17A C22A C21A -0.1(5) . . . . ?
C18A C19A C20A C21A 0.2(6) . . . . ?
C19A C20A C21A C22A 0.5(6) . . . . ?
C20A C21A C22A C17A -0.6(5) . . . . ?
C22A C17A C18A C19A 0.9(5) . . . . ?
C24A N1A C1A C2A -174.5(3) . . . . ?
C24A N1A C1A C4A 61.7(4) . . . . ?
C24A N1A C3A N2A 157.2(3) . . . . ?
C24A N1A C3A C23A 37.0(4) . . . . ?
C24A C25A C26A C27A 178.7(3) . . . . ?
C24A C25A C30A C29A -178.3(3) . . . . ?
C25A C26A C27A C28A -1.1(5) . . . . ?
C26A C25A C30A C29A -0.4(5) . . . . ?
C26A C27A C28A C29A 0.7(5) . . . . ?
C27A C28A C29A C30A -0.2(5) . . . . ?
C28A C29A C30A C25A 0.0(5) . . . . ?
C30A C25A C26A C27A 0.9(5) . . . . ?
