#------------------------------------------------------------------------------
#$Date: 2020-12-06 10:41:43 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241675.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_7241675
loop_
_publ_author_name
'Leduskrasts, Kaspars'
'Suna, Edgars'
_publ_section_title
;
 Aggregation induced emission in one easy step: pyridinium AIEgens and
 counter ion effect
;
_journal_issue                   62
_journal_name_full               'RSC Advances'
_journal_page_first              38107
_journal_page_last               38113
_journal_paper_doi               10.1039/D0RA07137D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C23 H17 N2, C H4 O, Cl'
_chemical_formula_sum            'C24 H21 Cl N2 O'
_chemical_formula_weight         388.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2020-03-07 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.702(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2977(7)
_cell_length_b                   18.1902(10)
_cell_length_c                   23.3996(17)
_cell_measurement_reflns_used    5139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.0
_cell_measurement_theta_min      0.9
_cell_volume                     3888.7(5)
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'DETMAX (Mishnev & Belyakov, 1988)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0048
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8211
_diffrn_reflns_theta_full        77.84
_diffrn_reflns_theta_max         77.84
_diffrn_reflns_theta_min         4.55
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1513P)²+1.5043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                5584
_reflns_number_total             8200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra07137d2.cif
_cod_data_source_block           kl1223
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H21 Cl1 N2 O1'
_cod_database_code               7241675
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2A Cl 0.51054(10) 1.07046(5) 0.57408(4) 0.0449(3) Uani 1 1 d . . .
Cl1A Cl 0.83986(11) 0.56260(5) 0.57366(5) 0.0483(3) Uani 1 1 d . . .
N9 N 1.0397(3) -0.05363(17) 0.62264(13) 0.0369(7) Uani 1 1 d . . .
N19 N 0.9293(4) 0.40498(18) 0.58233(16) 0.0441(8) Uani 1 1 d . . .
H19 H 0.9155 0.4516 0.5783 0.053 Uiso 1 1 calc R . .
N69 N 0.4308(4) 0.91258(19) 0.58058(16) 0.0466(8) Uani 1 1 d . . .
H69 H 0.445(5) 0.960(3) 0.578(2) 0.048(12) Uiso 1 1 d . . .
N59 N 0.3489(3) 0.45651(18) 0.62872(14) 0.0396(7) Uani 1 1 d . . .
C54A C 0.3979(4) 0.3344(2) 0.62450(15) 0.0351(7) Uani 1 1 d . . .
C4B C 0.9829(4) -0.1753(2) 0.62461(15) 0.0352(7) Uani 1 1 d . . .
C8 C 0.8197(4) -0.1014(2) 0.55265(16) 0.0393(8) Uani 1 1 d . . .
H8 H 0.7915 -0.0563 0.5353 0.047 Uiso 1 1 calc R . .
C54B C 0.3111(4) 0.3454(2) 0.66882(15) 0.0358(7) Uani 1 1 d . . .
C59A C 0.4206(4) 0.4043(2) 0.60123(16) 0.0373(8) Uani 1 1 d . . .
C10 C 1.0218(4) 0.0239(2) 0.61436(16) 0.0369(8) Uani 1 1 d . . .
C8A C 0.9410(4) -0.1073(2) 0.59782(16) 0.0356(7) Uani 1 1 d . . .
C66 C 0.3940(4) 0.7658(2) 0.60009(16) 0.0367(8) Uani 1 1 d . . .
C16 C 0.9694(4) 0.2563(2) 0.59488(16) 0.0359(7) Uani 1 1 d . . .
C13 C 0.9884(4) 0.1759(2) 0.60056(16) 0.0364(7) Uani 1 1 d . . .
C58A C 0.2814(4) 0.4214(2) 0.66979(16) 0.0376(8) Uani 1 1 d . . .
C3 C 1.3101(4) -0.1749(2) 0.74873(17) 0.0435(9) Uani 1 1 d . . .
H3 H 1.3680 -0.2042 0.7765 0.052 Uiso 1 1 calc R . .
C4A C 1.1112(4) -0.1616(2) 0.66880(15) 0.0353(7) Uani 1 1 d . . .
C60 C 0.3594(4) 0.5343(2) 0.62124(16) 0.0385(8) Uani 1 1 d . . .
C54 C 0.4579(4) 0.2717(2) 0.60281(16) 0.0380(8) Uani 1 1 d . . .
H54 H 0.4450 0.2253 0.6177 0.046 Uiso 1 1 calc R . .
C61 C 0.2327(4) 0.5767(2) 0.60699(17) 0.0393(8) Uani 1 1 d . . .
H61 H 0.1411 0.5545 0.6019 0.047 Uiso 1 1 calc R . .
C51 C 0.5015(4) 0.4130(2) 0.55738(17) 0.0434(9) Uani 1 1 d . . .
H51 H 0.5176 0.4592 0.5427 0.052 Uiso 1 1 calc R . .
C56 C 0.1807(4) 0.3281(2) 0.74686(17) 0.0439(9) Uani 1 1 d . . .
H56 H 0.1458 0.2974 0.7730 0.053 Uiso 1 1 calc R . .
C63 C 0.3798(4) 0.6859(2) 0.60823(16) 0.0375(8) Uani 1 1 d . . .
C62 C 0.2438(4) 0.6520(2) 0.60045(16) 0.0389(8) Uani 1 1 d . . .
H62 H 0.1593 0.6801 0.5907 0.047 Uiso 1 1 calc R . .
C5 C 0.9017(4) -0.2388(2) 0.60578(16) 0.0378(8) Uani 1 1 d . . .
H5 H 0.9273 -0.2841 0.6232 0.045 Uiso 1 1 calc R . .
C9A C 1.1427(4) -0.0867(2) 0.66636(16) 0.0372(8) Uani 1 1 d . . .
C15 C 1.1362(4) 0.0664(2) 0.60152(17) 0.0396(8) Uani 1 1 d . . .
H15 H 1.2239 0.0442 0.5975 0.047 Uiso 1 1 calc R . .
C17 C 0.8954(4) 0.2957(2) 0.63128(17) 0.0421(8) Uani 1 1 d . . .
H17 H 0.8586 0.2716 0.6605 0.051 Uiso 1 1 calc R . .
C14 C 1.1196(4) 0.1419(2) 0.59475(17) 0.0408(8) Uani 1 1 d . . .
H14 H 1.1964 0.1701 0.5863 0.049 Uiso 1 1 calc R . .
C21 C 1.0264(4) 0.2953(2) 0.55225(16) 0.0408(8) Uani 1 1 d . . .
H21 H 1.0796 0.2709 0.5281 0.049 Uiso 1 1 calc R . .
C71 C 0.5009(4) 0.8074(2) 0.63590(18) 0.0441(9) Uani 1 1 d . . .
H71 H 0.5618 0.7852 0.6671 0.053 Uiso 1 1 calc R . .
C11 C 0.8894(4) 0.0569(2) 0.61915(17) 0.0410(8) Uani 1 1 d . . .
H11 H 0.8121 0.0285 0.6268 0.049 Uiso 1 1 calc R . .
C20 C 1.0033(4) 0.3695(2) 0.54636(17) 0.0451(9) Uani 1 1 d . . .
H20 H 1.0387 0.3953 0.5176 0.054 Uiso 1 1 calc R . .
C4 C 1.1955(4) -0.2063(2) 0.71057(16) 0.0400(8) Uani 1 1 d . . .
H4 H 1.1750 -0.2562 0.7126 0.048 Uiso 1 1 calc R . .
C64 C 0.5060(4) 0.6426(2) 0.62218(17) 0.0403(8) Uani 1 1 d . . .
H64 H 0.5976 0.6648 0.6274 0.048 Uiso 1 1 calc R . .
C55 C 0.2608(4) 0.2988(2) 0.70787(16) 0.0407(8) Uani 1 1 d . . .
H55 H 0.2806 0.2487 0.7079 0.049 Uiso 1 1 calc R . .
C7 C 0.7438(4) -0.1646(2) 0.53486(17) 0.0414(8) Uani 1 1 d . . .
H7 H 0.6638 -0.1619 0.5045 0.050 Uiso 1 1 calc R . .
C68 C 0.3239(5) 0.8771(2) 0.54554(18) 0.0464(9) Uani 1 1 d . . .
H68 H 0.2646 0.9018 0.5152 0.056 Uiso 1 1 calc R . .
C2 C 1.3402(4) -0.1001(3) 0.74619(17) 0.0452(9) Uani 1 1 d . . .
H2 H 1.4170 -0.0803 0.7729 0.054 Uiso 1 1 calc R . .
C6 C 0.7823(4) -0.2325(2) 0.56057(16) 0.0392(8) Uani 1 1 d . . .
H6 H 0.7277 -0.2740 0.5474 0.047 Uiso 1 1 calc R . .
C57 C 0.1524(4) 0.4035(2) 0.74702(17) 0.0434(9) Uani 1 1 d . . .
H57 H 0.0992 0.4221 0.7737 0.052 Uiso 1 1 calc R . .
C12 C 0.8733(4) 0.1318(2) 0.61245(17) 0.0389(8) Uani 1 1 d . . .
H12 H 0.7848 0.1536 0.6158 0.047 Uiso 1 1 calc R . .
C67 C 0.3020(4) 0.8029(2) 0.55488(17) 0.0420(8) Uani 1 1 d . . .
H67 H 0.2265 0.7778 0.5312 0.050 Uiso 1 1 calc R . .
C53 C 0.5372(4) 0.2809(2) 0.55839(17) 0.0445(9) Uani 1 1 d . . .
H53 H 0.5773 0.2401 0.5432 0.053 Uiso 1 1 calc R . .
C52 C 0.5570(4) 0.3503(2) 0.53650(17) 0.0443(9) Uani 1 1 d . . .
H52 H 0.6098 0.3547 0.5066 0.053 Uiso 1 1 calc R . .
C65 C 0.4961(4) 0.5677(2) 0.62826(18) 0.0422(8) Uani 1 1 d . . .
H65 H 0.5806 0.5394 0.6370 0.051 Uiso 1 1 calc R . .
C58 C 0.2009(4) 0.4515(2) 0.70884(17) 0.0415(8) Uani 1 1 d . . .
H58 H 0.1807 0.5015 0.7092 0.050 Uiso 1 1 calc R . .
C18 C 0.8768(4) 0.3697(2) 0.62406(18) 0.0457(9) Uani 1 1 d . . .
H18 H 0.8270 0.3959 0.6485 0.055 Uiso 1 1 calc R . .
C70 C 0.5162(5) 0.8802(2) 0.62532(19) 0.0479(9) Uani 1 1 d . . .
H70 H 0.5871 0.9075 0.6496 0.057 Uiso 1 1 calc R . .
C1 C 1.2588(4) -0.0540(2) 0.70486(17) 0.0423(8) Uani 1 1 d . . .
H1 H 1.2803 -0.0042 0.7029 0.051 Uiso 1 1 calc R . .
O2M O 1.0014(5) 0.6137(2) 0.69962(18) 0.0776(11) Uani 1 1 d . . .
H2M H 0.9616 0.6024 0.6645 0.093 Uiso 1 1 d R . .
C1M C 0.8941(7) 0.6156(4) 0.7336(2) 0.0798(17) Uani 1 1 d . . .
H1MA H 0.8160 0.6473 0.7158 0.120 Uiso 1 1 calc R . .
H1MB H 0.9353 0.6340 0.7716 0.120 Uiso 1 1 calc R . .
H1MC H 0.8567 0.5670 0.7369 0.120 Uiso 1 1 calc R . .
O52M O 0.4443(5) 1.1183(3) 0.69620(18) 0.0840(12) Uani 1 1 d . . .
H52M H 0.4466 1.0980 0.6585 0.126 Uiso 1 1 d R . .
C51M C 0.5863(7) 1.1200(4) 0.7284(3) 0.0863(19) Uani 1 1 d . . .
H51A H 0.6509 1.1411 0.7053 0.129 Uiso 1 1 calc R . .
H51B H 0.6175 1.0709 0.7394 0.129 Uiso 1 1 calc R . .
H51C H 0.5882 1.1492 0.7627 0.129 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C8A N9 C9A 108.2(3) . . ?
C8A N9 C10 125.8(3) . . ?
C9A N9 C10 124.7(3) . . ?
C18 N19 C20 121.7(4) . . ?
C18 N19 H19 119.1 . . ?
C20 N19 H19 119.1 . . ?
C70 N69 C68 122.6(4) . . ?
C70 N69 H69 114(3) . . ?
C68 N69 H69 123(3) . . ?
C59A N59 C58A 108.9(3) . . ?
C59A N59 C60 124.8(3) . . ?
C58A N59 C60 125.8(3) . . ?
C54 C54A C59A 119.5(3) . . ?
C54 C54A C54B 133.3(4) . . ?
C59A C54A C54B 107.2(3) . . ?
C5 C4B C8A 119.6(3) . . ?
C5 C4B C4A 133.5(3) . . ?
C8A C4B C4A 106.8(3) . . ?
C7 C8 C8A 117.5(4) . . ?
C7 C8 H8 121.3 . . ?
C8A C8 H8 121.3 . . ?
C55 C54B C58A 119.7(4) . . ?
C55 C54B C54A 133.6(4) . . ?
C58A C54B C54A 106.6(3) . . ?
N59 C59A C51 129.7(4) . . ?
N59 C59A C54A 108.6(3) . . ?
C51 C59A C54A 121.7(3) . . ?
C15 C10 C11 119.9(3) . . ?
C15 C10 N9 120.2(3) . . ?
C11 C10 N9 119.8(3) . . ?
N9 C8A C8 129.7(3) . . ?
N9 C8A C4B 108.9(3) . . ?
C8 C8A C4B 121.4(3) . . ?
C71 C66 C67 117.2(4) . . ?
C71 C66 C63 121.8(3) . . ?
C67 C66 C63 121.0(3) . . ?
C17 C16 C21 118.0(4) . . ?
C17 C16 C13 121.3(3) . . ?
C21 C16 C13 120.6(3) . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 C16 121.5(3) . . ?
C12 C13 C16 120.0(3) . . ?
C58 C58A N59 129.5(4) . . ?
C58 C58A C54B 121.6(3) . . ?
N59 C58A C54B 108.8(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C9A C4A C4 120.2(3) . . ?
C9A C4A C4B 106.9(3) . . ?
C4 C4A C4B 132.9(4) . . ?
C65 C60 C61 119.9(4) . . ?
C65 C60 N59 119.9(3) . . ?
C61 C60 N59 120.2(3) . . ?
C53 C54 C54A 118.2(4) . . ?
C53 C54 H54 120.9 . . ?
C54A C54 H54 120.9 . . ?
C62 C61 C60 119.8(4) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C52 C51 C59A 117.3(4) . . ?
C52 C51 H51 121.4 . . ?
C59A C51 H51 121.4 . . ?
C55 C56 C57 120.2(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C62 C63 C64 118.9(4) . . ?
C62 C63 C66 121.5(3) . . ?
C64 C63 C66 119.5(3) . . ?
C61 C62 C63 120.7(3) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C6 C5 C4B 118.5(3) . . ?
C6 C5 H5 120.8 . . ?
C4B C5 H5 120.8 . . ?
C4A C9A N9 109.2(3) . . ?
C4A C9A C1 122.0(3) . . ?
N9 C9A C1 128.8(4) . . ?
C14 C15 C10 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C20 C21 C16 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C70 C71 C66 120.4(4) . . ?
C70 C71 H71 119.8 . . ?
C66 C71 H71 119.8 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N19 C20 C21 119.9(4) . . ?
N19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C3 C4 C4A 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
C4A C4 H4 120.7 . . ?
C65 C64 C63 120.8(4) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C56 C55 C54B 119.1(4) . . ?
C56 C55 H55 120.5 . . ?
C54B C55 H55 120.5 . . ?
C8 C7 C6 122.4(4) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N69 C68 C67 119.2(4) . . ?
N69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C58 C57 C56 122.2(4) . . ?
C58 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C68 C67 C66 120.0(4) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C52 C53 C54 120.7(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C51 C52 C53 122.5(4) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C64 C65 C60 119.9(4) . . ?
C64 C65 H65 120.1 . . ?
C60 C65 H65 120.1 . . ?
C57 C58 C58A 117.1(4) . . ?
C57 C58 H58 121.5 . . ?
C58A C58 H58 121.5 . . ?
N19 C18 C17 120.6(4) . . ?
N19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N69 C70 C71 120.6(4) . . ?
N69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C2 C1 C9A 116.4(4) . . ?
C2 C1 H1 121.8 . . ?
C9A C1 H1 121.8 . . ?
C1M O2M H2M 109.0 . . ?
O2M C1M H1MA 109.5 . . ?
O2M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O2M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C51M O52M H52M 109.0 . . ?
O52M C51M H51A 109.5 . . ?
O52M C51M H51B 109.5 . . ?
H51A C51M H51B 109.5 . . ?
O52M C51M H51C 109.5 . . ?
H51A C51M H51C 109.5 . . ?
H51B C51M H51C 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
N9 C8A 1.391(5) . ?
N9 C9A 1.401(4) . ?
N9 C10 1.429(5) . ?
N19 C18 1.334(5) . ?
N19 C20 1.347(5) . ?
N19 H19 0.8600 . ?
N69 C70 1.329(6) . ?
N69 C68 1.332(6) . ?
N69 H69 0.88(5) . ?
N59 C59A 1.385(5) . ?
N59 C58A 1.396(5) . ?
N59 C60 1.431(5) . ?
C54A C54 1.405(5) . ?
C54A C59A 1.415(5) . ?
C54A C54B 1.441(5) . ?
C4B C5 1.406(5) . ?
C4B C8A 1.409(5) . ?
C4B C4A 1.448(5) . ?
C8 C7 1.373(5) . ?
C8 C8A 1.399(5) . ?
C8 H8 0.9300 . ?
C54B C55 1.389(5) . ?
C54B C58A 1.411(5) . ?
C59A C51 1.389(5) . ?
C10 C15 1.392(5) . ?
C10 C11 1.393(5) . ?
C66 C71 1.398(5) . ?
C66 C67 1.403(5) . ?
C66 C63 1.474(5) . ?
C16 C17 1.389(5) . ?
C16 C21 1.406(5) . ?
C16 C13 1.477(5) . ?
C13 C14 1.396(5) . ?
C13 C12 1.406(5) . ?
C58A C58 1.395(5) . ?
C3 C4 1.380(6) . ?
C3 C2 1.394(6) . ?
C3 H3 0.9300 . ?
C4A C9A 1.396(5) . ?
C4A C4 1.396(5) . ?
C60 C65 1.391(5) . ?
C60 C61 1.396(5) . ?
C54 C53 1.391(5) . ?
C54 H54 0.9300 . ?
C61 C62 1.383(5) . ?
C61 H61 0.9300 . ?
C51 C52 1.378(6) . ?
C51 H51 0.9300 . ?
C56 C55 1.387(6) . ?
C56 C57 1.397(6) . ?
C56 H56 0.9300 . ?
C63 C62 1.388(5) . ?
C63 C64 1.401(5) . ?
C62 H62 0.9300 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C9A C1 1.404(5) . ?
C15 C14 1.388(5) . ?
C15 H15 0.9300 . ?
C17 C18 1.364(6) . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C21 C20 1.369(6) . ?
C21 H21 0.9300 . ?
C71 C70 1.358(6) . ?
C71 H71 0.9300 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C64 C65 1.376(5) . ?
C64 H64 0.9300 . ?
C55 H55 0.9300 . ?
C7 C6 1.391(6) . ?
C7 H7 0.9300 . ?
C68 C67 1.389(6) . ?
C68 H68 0.9300 . ?
C2 C1 1.392(6) . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
C57 C58 1.382(5) . ?
C57 H57 0.9300 . ?
C12 H12 0.9300 . ?
C67 H67 0.9300 . ?
C53 C52 1.387(6) . ?
C53 H53 0.9300 . ?
C52 H52 0.9300 . ?
C65 H65 0.9300 . ?
C58 H58 0.9300 . ?
C18 H18 0.9300 . ?
C70 H70 0.9300 . ?
C1 H1 0.9300 . ?
O2M C1M 1.387(7) . ?
O2M H2M 0.8621 . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
O52M C51M 1.393(7) . ?
O52M H52M 0.9602 . ?
C51M H51A 0.9600 . ?
C51M H51B 0.9600 . ?
C51M H51C 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
C54 C54A C54B C55 3.4(7) . . . . ?
C59A C54A C54B C55 -176.5(4) . . . . ?
C54 C54A C54B C58A -178.7(4) . . . . ?
C59A C54A C54B C58A 1.4(4) . . . . ?
C58A N59 C59A C51 179.5(4) . . . . ?
C60 N59 C59A C51 -7.9(6) . . . . ?
C58A N59 C59A C54A 0.6(4) . . . . ?
C60 N59 C59A C54A 173.1(3) . . . . ?
C54 C54A C59A N59 178.9(3) . . . . ?
C54B C54A C59A N59 -1.2(4) . . . . ?
C54 C54A C59A C51 -0.2(5) . . . . ?
C54B C54A C59A C51 179.7(3) . . . . ?
C8A N9 C10 C15 -132.9(4) . . . . ?
C9A N9 C10 C15 61.7(5) . . . . ?
C8A N9 C10 C11 47.1(5) . . . . ?
C9A N9 C10 C11 -118.3(4) . . . . ?
C9A N9 C8A C8 -179.7(4) . . . . ?
C10 N9 C8A C8 12.9(6) . . . . ?
C9A N9 C8A C4B -1.6(4) . . . . ?
C10 N9 C8A C4B -168.9(3) . . . . ?
C7 C8 C8A N9 177.2(4) . . . . ?
C7 C8 C8A C4B -0.8(5) . . . . ?
C5 C4B C8A N9 -178.3(3) . . . . ?
C4A C4B C8A N9 1.5(4) . . . . ?
C5 C4B C8A C8 0.0(5) . . . . ?
C4A C4B C8A C8 179.8(3) . . . . ?
C17 C16 C13 C14 -139.9(4) . . . . ?
C21 C16 C13 C14 40.0(5) . . . . ?
C17 C16 C13 C12 39.6(5) . . . . ?
C21 C16 C13 C12 -140.5(4) . . . . ?
C59A N59 C58A C58 177.9(4) . . . . ?
C60 N59 C58A C58 5.5(6) . . . . ?
C59A N59 C58A C54B 0.4(4) . . . . ?
C60 N59 C58A C54B -172.1(3) . . . . ?
C55 C54B C58A C58 -0.6(6) . . . . ?
C54A C54B C58A C58 -178.9(3) . . . . ?
C55 C54B C58A N59 177.2(3) . . . . ?
C54A C54B C58A N59 -1.1(4) . . . . ?
C5 C4B C4A C9A 178.9(4) . . . . ?
C8A C4B C4A C9A -0.9(4) . . . . ?
C5 C4B C4A C4 -3.9(7) . . . . ?
C8A C4B C4A C4 176.3(4) . . . . ?
C59A N59 C60 C65 -51.9(5) . . . . ?
C58A N59 C60 C65 119.4(4) . . . . ?
C59A N59 C60 C61 128.2(4) . . . . ?
C58A N59 C60 C61 -60.6(5) . . . . ?
C59A C54A C54 C53 -0.6(5) . . . . ?
C54B C54A C54 C53 179.5(4) . . . . ?
C65 C60 C61 C62 -0.6(6) . . . . ?
N59 C60 C61 C62 179.3(3) . . . . ?
N59 C59A C51 C52 -177.7(4) . . . . ?
C54A C59A C51 C52 1.2(6) . . . . ?
C71 C66 C63 C62 142.3(4) . . . . ?
C67 C66 C63 C62 -39.2(5) . . . . ?
C71 C66 C63 C64 -40.0(5) . . . . ?
C67 C66 C63 C64 138.6(4) . . . . ?
C60 C61 C62 C63 -0.4(6) . . . . ?
C64 C63 C62 C61 0.8(6) . . . . ?
C66 C63 C62 C61 178.5(3) . . . . ?
C8A C4B C5 C6 0.6(5) . . . . ?
C4A C4B C5 C6 -179.2(4) . . . . ?
C4 C4A C9A N9 -177.7(3) . . . . ?
C4B C4A C9A N9 0.0(4) . . . . ?
C4 C4A C9A C1 0.3(5) . . . . ?
C4B C4A C9A C1 178.0(3) . . . . ?
C8A N9 C9A C4A 1.0(4) . . . . ?
C10 N9 C9A C4A 168.5(3) . . . . ?
C8A N9 C9A C1 -176.9(4) . . . . ?
C10 N9 C9A C1 -9.3(6) . . . . ?
C11 C10 C15 C14 1.4(6) . . . . ?
N9 C10 C15 C14 -178.6(3) . . . . ?
C21 C16 C17 C18 1.6(6) . . . . ?
C13 C16 C17 C18 -178.5(4) . . . . ?
C10 C15 C14 C13 -0.2(6) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C16 C13 C14 C15 178.6(3) . . . . ?
C17 C16 C21 C20 -2.4(5) . . . . ?
C13 C16 C21 C20 177.7(3) . . . . ?
C67 C66 C71 C70 -2.2(6) . . . . ?
C63 C66 C71 C70 176.4(4) . . . . ?
C15 C10 C11 C12 -1.5(6) . . . . ?
N9 C10 C11 C12 178.6(3) . . . . ?
C18 N19 C20 C21 -0.1(6) . . . . ?
C16 C21 C20 N19 1.6(6) . . . . ?
C2 C3 C4 C4A 0.7(6) . . . . ?
C9A C4A C4 C3 -0.3(5) . . . . ?
C4B C4A C4 C3 -177.2(4) . . . . ?
C62 C63 C64 C65 -0.2(6) . . . . ?
C66 C63 C64 C65 -178.0(4) . . . . ?
C57 C56 C55 C54B -0.6(6) . . . . ?
C58A C54B C55 C56 0.6(5) . . . . ?
C54A C54B C55 C56 178.3(4) . . . . ?
C8A C8 C7 C6 1.0(6) . . . . ?
C70 N69 C68 C67 -1.6(6) . . . . ?
C4 C3 C2 C1 -1.1(6) . . . . ?
C4B C5 C6 C7 -0.4(5) . . . . ?
C8 C7 C6 C5 -0.4(6) . . . . ?
C55 C56 C57 C58 0.5(6) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C14 C13 C12 C11 1.0(6) . . . . ?
C16 C13 C12 C11 -178.6(4) . . . . ?
N69 C68 C67 C66 -1.3(6) . . . . ?
C71 C66 C67 C68 3.1(5) . . . . ?
C63 C66 C67 C68 -175.5(3) . . . . ?
C54A C54 C53 C52 0.4(5) . . . . ?
C59A C51 C52 C53 -1.3(6) . . . . ?
C54 C53 C52 C51 0.6(6) . . . . ?
C63 C64 C65 C60 -0.8(6) . . . . ?
C61 C60 C65 C64 1.2(6) . . . . ?
N59 C60 C65 C64 -178.7(3) . . . . ?
C56 C57 C58 C58A -0.5(6) . . . . ?
N59 C58A C58 C57 -176.7(4) . . . . ?
C54B C58A C58 C57 0.6(6) . . . . ?
C20 N19 C18 C17 -0.7(6) . . . . ?
C16 C17 C18 N19 -0.1(6) . . . . ?
C68 N69 C70 C71 2.5(6) . . . . ?
C66 C71 C70 N69 -0.5(6) . . . . ?
C3 C2 C1 C9A 1.1(6) . . . . ?
C4A C9A C1 C2 -0.7(6) . . . . ?
N9 C9A C1 C2 176.9(4) . . . . ?
