#------------------------------------------------------------------------------
#$Date: 2020-09-29 02:33:46 +0300 (Tue, 29 Sep 2020) $
#$Revision: 256810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559213.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_1559213
loop_
_publ_author_name
'Trybuła, Danuta'
'Marszałek-Harych, Aleksandra'
'Gazińska, Małgorzata'
'Berski, Sławomir'
'Jędrzkiewicz, Dawid'
'Ejfler, Jolanta'
_publ_section_title
;
 N-Activated 1,3-Benzoxazine Monomer as a Key Agent in Polybenzoxazine
 Synthesis
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.0c02036
_journal_year                    2020
_chemical_formula_moiety         '2(C23 H38 N O), 2(C6 H6), 2(Cl), H2 O'
_chemical_formula_sum            'C58 H90 Cl2 N2 O3'
_chemical_formula_weight         934.21
_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_method           SHELXL-2017/1
_cell_angle_alpha                97.16(3)
_cell_angle_beta                 95.32(3)
_cell_angle_gamma                99.12(3)
_cell_formula_units_Z            1
_cell_length_a                   5.923(2)
_cell_length_b                   14.601(5)
_cell_length_c                   15.874(6)
_cell_measurement_reflns_used    778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.0080
_cell_measurement_theta_min      2.9580
_cell_volume                     1336.0(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1617
_diffrn_reflns_av_unetI/netI     0.2940
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9235
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.499
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.855
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       needle
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.2463
_refine_ls_R_factor_gt           0.0956
_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)+(0.0353P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1682
_reflns_number_total             4714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma0c02036_si_002.cif
_cod_data_source_block           Bx_Cy2
_cod_database_code               1559213
_shelx_shelxl_version_number     2017/1
_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   0.907
_shelx_estimated_absorpt_t_max   0.993
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 0.2098(11) 0.6802(4) 0.3074(4) 0.0254(16) Uani 1 1 d . U . . .
C2 C 0.2948(10) 0.6651(4) 0.2305(4) 0.0259(16) Uani 1 1 d . U . . .
C3 C 0.4297(10) 0.7420(4) 0.2058(4) 0.0242(15) Uani 1 1 d . U . . .
H3 H 0.494751 0.733249 0.153481 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4750(12) 0.8312(5) 0.2534(4) 0.0337(17) Uani 1 1 d . U . . .
C5 C 0.3875(10) 0.8417(4) 0.3312(4) 0.0273(16) Uani 1 1 d . U . . .
H5 H 0.420662 0.900878 0.366332 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2520(11) 0.7671(4) 0.3587(4) 0.0269(16) Uani 1 1 d . U . . .
C7 C 0.2625(11) 0.5667(5) 0.1773(4) 0.0272(16) Uani 1 1 d . U . . .
C8 C 0.0058(11) 0.5280(5) 0.1512(4) 0.0363(19) Uani 1 1 d . U . . .
H8A H -0.011764 0.466300 0.116587 0.055 Uiso 1 1 calc R U . . .
H8B H -0.062591 0.570856 0.117786 0.055 Uiso 1 1 calc R U . . .
H8C H -0.072247 0.522113 0.202566 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3756(11) 0.5029(4) 0.2303(4) 0.0362(18) Uani 1 1 d . U . . .
H9A H 0.541082 0.527081 0.242534 0.054 Uiso 1 1 calc R U . . .
H9B H 0.351428 0.439593 0.198368 0.054 Uiso 1 1 calc R U . . .
H9C H 0.307348 0.501062 0.284092 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3793(12) 0.5691(5) 0.0947(4) 0.0382(19) Uani 1 1 d . U . . .
H10A H 0.309906 0.609784 0.059038 0.057 Uiso 1 1 calc R U . . .
H10B H 0.358282 0.505609 0.063376 0.057 Uiso 1 1 calc R U . . .
H10C H 0.544093 0.593575 0.109227 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6305(11) 0.9131(5) 0.2240(4) 0.0322(17) Uani 1 1 d . U . . .
C12 C 0.662(6) 0.999(2) 0.2827(17) 0.039(6) Uani 0.46(5) 1 d D U P A 1
H12A H 0.511502 1.016704 0.290862 0.058 Uiso 0.46(5) 1 calc R U P A 1
H12B H 0.756891 1.049032 0.259375 0.058 Uiso 0.46(5) 1 calc R U P A 1
H12C H 0.738341 0.990175 0.337766 0.058 Uiso 0.46(5) 1 calc R U P A 1
C13 C 0.537(6) 0.927(3) 0.135(2) 0.039(6) Uani 0.46(5) 1 d D U P A 1
H13A H 0.545270 0.871758 0.094240 0.059 Uiso 0.46(5) 1 calc R U P A 1
H13B H 0.629605 0.982417 0.118325 0.059 Uiso 0.46(5) 1 calc R U P A 1
H13C H 0.376849 0.936217 0.134801 0.059 Uiso 0.46(5) 1 calc R U P A 1
C14 C 0.882(4) 0.880(2) 0.216(2) 0.042(5) Uani 0.46(5) 1 d D U P A 1
H14A H 0.954741 0.874653 0.272598 0.062 Uiso 0.46(5) 1 calc R U P A 1
H14B H 0.981866 0.925813 0.189713 0.062 Uiso 0.46(5) 1 calc R U P A 1
H14C H 0.859763 0.818495 0.179724 0.062 Uiso 0.46(5) 1 calc R U P A 1
C12A C 0.595(5) 1.0118(15) 0.2712(14) 0.032(4) Uani 0.54(5) 1 d D U P A 2
H12D H 0.433013 1.018171 0.260936 0.047 Uiso 0.54(5) 1 calc R U P A 2
H12E H 0.691187 1.062220 0.248932 0.047 Uiso 0.54(5) 1 calc R U P A 2
H12F H 0.639399 1.015625 0.332722 0.047 Uiso 0.54(5) 1 calc R U P A 2
C13A C 0.569(5) 0.912(2) 0.1261(17) 0.036(5) Uani 0.54(5) 1 d D U P A 2
H13D H 0.605343 0.855156 0.094785 0.054 Uiso 0.54(5) 1 calc R U P A 2
H13E H 0.658011 0.967264 0.108088 0.054 Uiso 0.54(5) 1 calc R U P A 2
H13F H 0.404033 0.913349 0.114041 0.054 Uiso 0.54(5) 1 calc R U P A 2
C14A C 0.872(3) 0.9063(19) 0.2447(18) 0.033(5) Uani 0.54(5) 1 d D U P A 2
H14D H 0.907220 0.910144 0.306719 0.050 Uiso 0.54(5) 1 calc R U P A 2
H14E H 0.970049 0.957885 0.224528 0.050 Uiso 0.54(5) 1 calc R U P A 2
H14F H 0.902015 0.846374 0.216696 0.050 Uiso 0.54(5) 1 calc R U P A 2
C15 C 0.1738(11) 0.7807(4) 0.4472(4) 0.0315(17) Uani 1 1 d . U . . .
H15A H 0.308349 0.787094 0.490739 0.038 Uiso 1 1 calc R U . . .
H15B H 0.109726 0.839474 0.454866 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0587(11) 0.6100(4) 0.4204(4) 0.0230(15) Uani 1 1 d . U . . .
H16A H 0.213684 0.604402 0.446166 0.028 Uiso 1 1 calc R U . . .
H16B H -0.051909 0.556462 0.432845 0.028 Uiso 1 1 calc R U . . .
C17 C -0.2303(10) 0.7118(5) 0.4163(4) 0.0302(17) Uani 1 1 d . U . . .
H17A H -0.221260 0.706729 0.354572 0.045 Uiso 1 1 calc R U . . .
H17B H -0.265357 0.773435 0.437152 0.045 Uiso 1 1 calc R U . . .
H17C H -0.352062 0.662742 0.427845 0.045 Uiso 1 1 calc R U . . .
C18 C -0.0264(11) 0.6921(4) 0.5563(4) 0.0245(15) Uani 1 1 d . U . . .
H18 H -0.138316 0.633598 0.558198 0.029 Uiso 1 1 calc R U . . .
C19 C -0.1214(11) 0.7731(5) 0.6021(4) 0.0336(17) Uani 1 1 d . U . . .
H19A H -0.264476 0.782049 0.569080 0.040 Uiso 1 1 calc R U . . .
H19B H -0.007829 0.831715 0.607581 0.040 Uiso 1 1 calc R U . . .
C20 C -0.1711(12) 0.7504(5) 0.6905(4) 0.0394(19) Uani 1 1 d . U . . .
H20A H -0.291047 0.693639 0.683987 0.047 Uiso 1 1 calc R U . . .
H20B H -0.232192 0.802842 0.720969 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0424(12) 0.7338(5) 0.7438(4) 0.0357(18) Uani 1 1 d . U . . .
H21A H 0.155630 0.792759 0.757239 0.043 Uiso 1 1 calc R U . . .
H21B H -0.000046 0.713588 0.798353 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1478(11) 0.6590(4) 0.6943(4) 0.0299(17) Uani 1 1 d . U . . .
H22A H 0.040397 0.598579 0.687224 0.036 Uiso 1 1 calc R U . . .
H22B H 0.291999 0.651451 0.727512 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2002(11) 0.6827(5) 0.6067(4) 0.0288(16) Uani 1 1 d . U . . .
H23A H 0.269051 0.632466 0.576317 0.035 Uiso 1 1 calc R U . . .
H23B H 0.310778 0.742191 0.612822 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3670(13) 0.1758(6) 0.1023(4) 0.048(2) Uani 1 1 d . U . . .
H24 H 0.493362 0.159931 0.135474 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3881(13) 0.2607(6) 0.0726(5) 0.051(2) Uani 1 1 d . U . . .
H25 H 0.527527 0.304420 0.086462 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2078(13) 0.2821(5) 0.0228(5) 0.044(2) Uani 1 1 d . U . . .
H26 H 0.222884 0.340212 0.000973 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0040(13) 0.2192(5) 0.0046(4) 0.042(2) Uani 1 1 d . U . . .
H27 H -0.121346 0.233995 -0.029866 0.051 Uiso 1 1 calc R U . . .
C28 C -0.0184(13) 0.1356(5) 0.0358(4) 0.0392(19) Uani 1 1 d . U . . .
H28 H -0.160037 0.093067 0.023734 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1607(13) 0.1130(5) 0.0840(4) 0.0397(19) Uani 1 1 d . U . . .
H29 H 0.145016 0.054546 0.105116 0.048 Uiso 1 1 calc R U . . .
N1 N -0.0052(8) 0.7004(3) 0.4608(3) 0.0220(12) Uani 1 1 d . U . . .
O1 O 0.0583(7) 0.6057(3) 0.3324(3) 0.0261(11) Uani 1 1 d . U . . .
Cl1 Cl 0.500000 0.500000 0.500000 0.0363(7) Uani 1 2 d S . P . .
Cl1A Cl 0.8660(8) 0.9781(3) 0.5031(3) 0.0675(15) Uani 0.5 1 d . . P B -1
O1W O 0.3960(19) 1.0700(6) 0.4660(6) 0.059(3) Uani 0.5 1 d . U P C -1
H1WA H 0.284019 1.033109 0.482770 0.089 Uiso 0.5 1 d R U P C -1
H1WB H 0.501139 1.038059 0.450780 0.089 Uiso 0.5 1 d R U P C -1
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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 122.8(6) . . ?
C2 C1 O1 118.2(6) . . ?
C6 C1 O1 118.8(5) . . ?
C1 C2 C3 116.2(6) . . ?
C1 C2 C7 122.4(6) . . ?
C3 C2 C7 121.2(6) . . ?
C2 C3 C4 123.8(6) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.3(6) . . ?
C5 C4 C11 121.1(6) . . ?
C3 C4 C11 121.5(6) . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.8(6) . . ?
C5 C6 C15 118.8(6) . . ?
C1 C6 C15 122.1(6) . . ?
C9 C7 C8 111.4(5) . . ?
C9 C7 C10 107.5(6) . . ?
C8 C7 C10 107.4(5) . . ?
C9 C7 C2 108.4(5) . . ?
C8 C7 C2 110.4(5) . . ?
C10 C7 C2 111.7(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 111.1(17) . . ?
C12 C11 C4 113.4(13) . . ?
C14A C11 C4 110.0(9) . . ?
C13 C11 C4 109.8(16) . . ?
C14A C11 C13A 111.5(13) . . ?
C4 C11 C13A 109.3(13) . . ?
C14A C11 C12A 106.7(11) . . ?
C4 C11 C12A 111.8(9) . . ?
C13A C11 C12A 107.5(13) . . ?
C12 C11 C14 109.4(12) . . ?
C13 C11 C14 106.7(15) . . ?
C4 C11 C14 106.1(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1 C15 C6 112.0(5) . . ?
N1 C15 H15A 109.2 . . ?
C6 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C6 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O1 C16 N1 112.3(5) . . ?
O1 C16 H16A 109.2 . . ?
N1 C16 H16A 109.2 . . ?
O1 C16 H16B 109.2 . . ?
N1 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 108.9(5) . . ?
C19 C18 N1 112.8(5) . . ?
C23 C18 N1 113.4(5) . . ?
C19 C18 H18 107.1 . . ?
C23 C18 H18 107.1 . . ?
N1 C18 H18 107.1 . . ?
C18 C19 C20 108.4(5) . . ?
C18 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 C21 112.4(6) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 109.3(6) . . ?
C22 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 C23 112.3(5) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C18 107.9(5) . . ?
C22 C23 H23A 110.1 . . ?
C18 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C18 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C25 C24 C29 119.9(7) . . ?
C25 C24 H24 120.0 . . ?
C29 C24 H24 120.0 . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.3(7) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.4(7) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 119.8(7) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
C17 N1 C15 108.0(5) . . ?
C17 N1 C16 108.5(5) . . ?
C15 N1 C16 108.7(5) . . ?
C17 N1 C18 110.5(5) . . ?
C15 N1 C18 113.7(5) . . ?
C16 N1 C18 107.4(4) . . ?
C16 O1 C1 113.8(5) . . ?
H1WA O1W H1WB 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
C1 C2 1.370(8) . ?
C1 C6 1.392(8) . ?
C1 O1 1.417(6) . ?
C2 C3 1.391(8) . ?
C2 C7 1.548(8) . ?
C3 C4 1.395(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(8) . ?
C4 C11 1.538(8) . ?
C5 C6 1.389(8) . ?
C5 H5 0.9500 . ?
C6 C15 1.519(8) . ?
C7 C9 1.520(8) . ?
C7 C8 1.535(8) . ?
C7 C10 1.539(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.44(2) . ?
C11 C14A 1.46(2) . ?
C11 C13 1.52(3) . ?
C11 C13A 1.56(3) . ?
C11 C12A 1.59(2) . ?
C11 C14 1.65(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 N1 1.503(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O1 1.390(6) . ?
C16 N1 1.512(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.494(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.523(8) . ?
C18 C23 1.531(8) . ?
C18 N1 1.551(7) . ?
C18 H18 1.0000 . ?
C19 C20 1.525(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.525(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.522(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.372(10) . ?
C24 C29 1.389(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.358(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8695 . ?
