#------------------------------------------------------------------------------
#$Date: 2020-07-21 04:12:15 +0300 (Tue, 21 Jul 2020) $
#$Revision: 254418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558630.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_1558630
loop_
_publ_author_name
'Hall, Amy V.'
'Yufit, Dimitrii S.'
'Apperley, D. C.'
'Senak, Larry'
'Musa, Osama'
'Hood, David K.'
'Steed, Jonathan W.'
_publ_section_title
;
 The Crystal Engineering of Radiation-Sensitive Diacetylene Cocrystals and
 Salts
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02540B
_journal_year                    2020
_chemical_formula_moiety         '2(C25 H41 O2 1-), C10 H22 N2 2+'
_chemical_formula_sum            'C60 H104 N2 O4'
_chemical_formula_weight         917.45
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-11-21
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_audit_update_record
;
2020-05-04 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.670(2)
_cell_angle_beta                 96.096(2)
_cell_angle_gamma                103.007(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5770(4)
_cell_length_b                   11.8339(8)
_cell_length_c                   23.0041(15)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.74
_cell_volume                     1436.25(17)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36532
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016) was used for absorption correction.
wR2(int) was 0.1634 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8735.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       lathe
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.767
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         10400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0497
_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)+(0.0649P)²+0.3367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7700
_reflns_number_total             10400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02540b2.cif
_cod_data_source_block           12_5_19srv342
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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_database_code               1558630
_shelx_shelxl_version_number     2018/3
_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_max   0.994
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Uiso(H25A)=Uiso(H25B)=Uiso(H25C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,
 H27B), C29(H29A,H29B), C30(H30A,H30B)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
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
O1 O 0.08912(13) 1.19236(6) 0.56626(4) 0.02461(16) Uani 1 1 d . . . . .
O2 O -0.23764(13) 1.05641(6) 0.57759(4) 0.02412(16) Uani 1 1 d . . . . .
C1 C -0.00830(17) 1.10020(8) 0.58437(5) 0.01914(18) Uani 1 1 d . . . . .
C2 C 0.1684(2) 1.04557(9) 0.61812(6) 0.0319(3) Uani 1 1 d . . . . .
H2A H 0.308294 1.040292 0.595470 0.038 Uiso 1 1 calc R U . . .
H2B H 0.238817 1.100356 0.657288 0.038 Uiso 1 1 calc R U . . .
C3 C 0.06011(18) 0.92498(9) 0.62926(5) 0.02260(19) Uani 1 1 d . . . . .
H3A H -0.010186 0.869097 0.590399 0.027 Uiso 1 1 calc R U . . .
H3B H -0.077880 0.929338 0.652655 0.027 Uiso 1 1 calc R U . . .
C4 C 0.25156(18) 0.87686(8) 0.66300(5) 0.02062(18) Uani 1 1 d . . . . .
H4A H 0.400560 0.883328 0.642747 0.025 Uiso 1 1 calc R U . . .
H4B H 0.303736 0.926135 0.704108 0.025 Uiso 1 1 calc R U . . .
C5 C 0.15079(19) 0.74818(9) 0.66637(5) 0.02281(19) Uani 1 1 d . . . . .
H5A H 0.091595 0.700053 0.625183 0.027 Uiso 1 1 calc R U . . .
H5B H 0.005325 0.742815 0.687855 0.027 Uiso 1 1 calc R U . . .
C6 C 0.33847(18) 0.69470(8) 0.69753(4) 0.01960(18) Uani 1 1 d . . . . .
H6A H 0.393146 0.740198 0.739343 0.024 Uiso 1 1 calc R U . . .
H6B H 0.486628 0.701626 0.676964 0.024 Uiso 1 1 calc R U . . .
C7 C 0.22971(18) 0.56441(8) 0.69766(5) 0.02116(18) Uani 1 1 d . . . . .
H7A H 0.089565 0.558871 0.720910 0.025 Uiso 1 1 calc R U . . .
H7B H 0.161520 0.520933 0.655984 0.025 Uiso 1 1 calc R U . . .
C8 C 0.41524(18) 0.50373(8) 0.72376(4) 0.01991(18) Uani 1 1 d . . . . .
H8A H 0.480512 0.544915 0.765902 0.024 Uiso 1 1 calc R U . . .
H8B H 0.557242 0.509515 0.701098 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2945(2) 0.37300(9) 0.72113(5) 0.0257(2) Uani 1 1 d . . . . .
H9A H 0.157685 0.368133 0.745406 0.031 Uiso 1 1 calc R U . . .
H9B H 0.220532 0.333654 0.679205 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4683(2) 0.30857(9) 0.74285(5) 0.0249(2) Uani 1 1 d . . . . .
C11 C 0.6099(2) 0.25417(9) 0.75929(5) 0.0243(2) Uani 1 1 d . . . . .
C12 C 0.7688(2) 0.18977(9) 0.77797(5) 0.0250(2) Uani 1 1 d . . . . .
C13 C 0.9099(2) 0.13481(9) 0.79439(5) 0.0265(2) Uani 1 1 d . . . . .
C14 C 1.0930(2) 0.07545(9) 0.81628(6) 0.0298(2) Uani 1 1 d . . . . .
H14A H 1.171695 0.119579 0.857252 0.036 Uiso 1 1 calc R U . . .
H14B H 1.225099 0.080875 0.790626 0.036 Uiso 1 1 calc R U . . .
C15 C 0.99405(19) -0.05460(9) 0.81805(5) 0.02210(19) Uani 1 1 d . . . . .
H15A H 0.858324 -0.062387 0.842637 0.027 Uiso 1 1 calc R U . . .
H15B H 0.925192 -0.101504 0.777006 0.027 Uiso 1 1 calc R U . . .
C16 C 1.20275(19) -0.10238(9) 0.84458(5) 0.02272(19) Uani 1 1 d . . . . .
H16A H 1.335564 -0.094739 0.819159 0.027 Uiso 1 1 calc R U . . .
H16B H 1.274825 -0.051928 0.884729 0.027 Uiso 1 1 calc R U . . .
C17 C 1.12611(19) -0.23083(9) 0.85055(5) 0.02299(19) Uani 1 1 d . . . . .
H17A H 1.044926 -0.281620 0.811044 0.028 Uiso 1 1 calc R U . . .
H17B H 1.002961 -0.238247 0.878497 0.028 Uiso 1 1 calc R U . . .
C18 C 1.34798(19) -0.27476(9) 0.87348(5) 0.02247(19) Uani 1 1 d . . . . .
H18A H 1.469494 -0.267423 0.845140 0.027 Uiso 1 1 calc R U . . .
H18B H 1.430389 -0.222214 0.912482 0.027 Uiso 1 1 calc R U . . .
C19 C 1.28347(19) -0.40243(9) 0.88139(5) 0.02219(19) Uani 1 1 d . . . . .
H19A H 1.194111 -0.455209 0.843013 0.027 Uiso 1 1 calc R U . . .
H19B H 1.169987 -0.409387 0.911563 0.027 Uiso 1 1 calc R U . . .
C20 C 1.51278(19) -0.44372(9) 0.90120(5) 0.02231(19) Uani 1 1 d . . . . .
H20A H 1.623879 -0.437924 0.870472 0.027 Uiso 1 1 calc R U . . .
H20B H 1.604144 -0.389010 0.938883 0.027 Uiso 1 1 calc R U . . .
C21 C 1.45726(18) -0.57004(9) 0.91122(5) 0.02215(19) Uani 1 1 d . . . . .
H21A H 1.348358 -0.576189 0.942381 0.027 Uiso 1 1 calc R U . . .
H21B H 1.365670 -0.625293 0.873708 0.027 Uiso 1 1 calc R U . . .
C22 C 1.69196(19) -0.60734(9) 0.93040(5) 0.02304(19) Uani 1 1 d . . . . .
H22A H 1.784387 -0.550645 0.967402 0.028 Uiso 1 1 calc R U . . .
H22B H 1.799271 -0.601502 0.898896 0.028 Uiso 1 1 calc R U . . .
C23 C 1.64642(19) -0.73243(9) 0.94186(5) 0.0236(2) Uani 1 1 d . . . . .
H23A H 1.533279 -0.739869 0.972086 0.028 Uiso 1 1 calc R U . . .
H23B H 1.562269 -0.789909 0.904366 0.028 Uiso 1 1 calc R U . . .
C24 C 1.8838(2) -0.76391(10) 0.96370(5) 0.0295(2) Uani 1 1 d . . . . .
H24A H 1.965714 -0.707155 1.001594 0.035 Uiso 1 1 calc R U . . .
H24B H 1.998201 -0.754266 0.933878 0.035 Uiso 1 1 calc R U . . .
C25 C 1.8443(3) -0.88941(11) 0.97421(6) 0.0395(3) Uani 1 1 d . . . . .
H25A H 1.767560 -0.946527 0.936691 0.056(3) Uiso 1 1 calc R U . . .
H25B H 1.734787 -0.899370 1.004484 0.056(3) Uiso 1 1 calc R U . . .
H25C H 2.005223 -0.903266 0.988241 0.056(3) Uiso 1 1 calc R U . . .
N N 0.55795(14) 1.22887(7) 0.54666(4) 0.01583(15) Uani 1 1 d . . . . .
HA H 0.392(3) 1.2126(12) 0.5542(6) 0.030(3) Uiso 1 1 d . . . . .
HB H 0.635(3) 1.1686(13) 0.5560(6) 0.035(4) Uiso 1 1 d . . . . .
C26 C 0.69489(17) 1.34429(8) 0.58603(4) 0.01719(17) Uani 1 1 d . . . . .
H26A H 0.871143 1.362332 0.579727 0.021 Uiso 1 1 calc R U . . .
H26B H 0.690872 1.339394 0.628430 0.021 Uiso 1 1 calc R U . . .
C27 C 0.57886(17) 1.44337(8) 0.57270(4) 0.01645(16) Uani 1 1 d . . . . .
H27A H 0.678017 1.519941 0.598215 0.020 Uiso 1 1 calc R U . . .
H27B H 0.408455 1.429054 0.583109 0.020 Uiso 1 1 calc R U . . .
C28 C 0.56599(16) 1.45225(7) 0.50674(4) 0.01313(15) Uani 1 1 d . . . . .
H28 H 0.735(2) 1.4747(10) 0.4983(5) 0.014(3) Uiso 1 1 d . . . . .
C29 C 0.43855(17) 1.32917(7) 0.46755(4) 0.01694(17) Uani 1 1 d . . . . .
H29A H 0.260879 1.308760 0.472543 0.020 Uiso 1 1 calc R U . . .
H29B H 0.445873 1.332096 0.425028 0.020 Uiso 1 1 calc R U . . .
C30 C 0.55713(17) 1.23216(8) 0.48264(4) 0.01755(17) Uani 1 1 d . . . . .
H30A H 0.462651 1.154314 0.457507 0.021 Uiso 1 1 calc R U . . .
H30B H 0.730143 1.247543 0.473911 0.021 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0500
0.00 0.00 -1.00 0.0240
0.00 -1.00 1.00 0.1470
0.00 1.00 -1.00 0.1520
-1.00 1.00 1.00 0.3310
1.00 0.00 -1.00 0.3350
0.00 1.00 1.00 0.1230
0.00 -1.00 -1.00 0.1130
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
O1 C1 C2 116.67(8) . . ?
O2 C1 O1 123.52(8) . . ?
O2 C1 C2 119.76(8) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 C1 116.46(9) . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 112.76(8) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.46(8) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C4 C5 C6 114.39(8) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C5 C6 C7 112.03(8) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.27(8) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.27(8) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.59(9) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C11 C10 C9 178.43(12) . . ?
C10 C11 C12 178.91(11) . . ?
C13 C12 C11 179.19(11) . . ?
C12 C13 C14 176.21(12) . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C13 C14 C15 116.07(9) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 110.02(8) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C15 115.23(8) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.14(8) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 114.84(8) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.65(8) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.61(8) . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.59(8) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C21 C22 C23 114.68(8) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 112.99(9) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C23 C24 C25 114.11(10) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
HA N HB 110.2(12) . . ?
C26 N HA 108.0(8) . . ?
C26 N HB 108.6(9) . . ?
C30 N HA 108.7(8) . . ?
C30 N HB 109.8(8) . . ?
C30 N C26 111.51(7) . . ?
N C26 H26A 109.5 . . ?
N C26 H26B 109.5 . . ?
N C26 C27 110.62(7) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C26 C27 C28 112.58(7) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 C28 111.86(9) . 2_686 ?
C27 C28 H28 108.3(7) . . ?
C28 C28 H28 107.7(7) 2_686 . ?
C29 C28 C27 108.48(7) . . ?
C29 C28 C28 112.21(9) . 2_686 ?
C29 C28 H28 108.1(7) . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 113.05(7) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
N C30 C29 110.20(7) . . ?
N C30 H30A 109.6 . . ?
N C30 H30B 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
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
O1 C1 1.2679(11) . ?
O2 C1 1.2482(12) . ?
C1 C2 1.5175(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.4991(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5258(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5194(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5220(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5253(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5195(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5291(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.4632(14) . ?
C10 C11 1.1986(14) . ?
C11 C12 1.3768(14) . ?
C12 C13 1.2013(14) . ?
C13 C14 1.4611(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5233(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5231(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5198(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5271(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5219(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5238(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.5224(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5206(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5215(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5145(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5198(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N HA 0.944(14) . ?
N HB 0.959(15) . ?
N C26 1.4814(12) . ?
N C30 1.4800(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5232(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5354(12) . ?
C28 C28 1.5399(16) 2_686 ?
C28 H28 0.971(12) . ?
C28 C29 1.5333(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5219(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N HA O1 0.944(14) 1.711(14) 2.6534(10) 175.9(13) . yes
N HB O2 0.959(15) 1.761(15) 2.7173(10) 175.5(13) 1_655 yes
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
O1 C1 C2 C3 -168.81(10) . . . . ?
O2 C1 C2 C3 13.68(16) . . . . ?
C1 C2 C3 C4 179.57(10) . . . . ?
C2 C3 C4 C5 -171.83(10) . . . . ?
C3 C4 C5 C6 177.73(8) . . . . ?
C4 C5 C6 C7 -178.03(8) . . . . ?
C5 C6 C7 C8 175.33(8) . . . . ?
C6 C7 C8 C9 -178.76(8) . . . . ?
C7 C8 C9 C10 176.98(9) . . . . ?
C13 C14 C15 C16 -177.23(10) . . . . ?
C14 C15 C16 C17 178.25(9) . . . . ?
C15 C16 C17 C18 176.16(9) . . . . ?
C16 C17 C18 C19 179.13(9) . . . . ?
C17 C18 C19 C20 177.01(9) . . . . ?
C18 C19 C20 C21 178.57(9) . . . . ?
C19 C20 C21 C22 179.52(9) . . . . ?
C20 C21 C22 C23 179.17(9) . . . . ?
C21 C22 C23 C24 -177.25(9) . . . . ?
C22 C23 C24 C25 -178.72(10) . . . . ?
N C26 C27 C28 -56.21(10) . . . . ?
C26 N C30 C29 -58.55(9) . . . . ?
C26 C27 C28 C28 176.56(9) . . . 2_686 ?
C26 C27 C28 C29 52.25(10) . . . . ?
C27 C28 C29 C30 -52.59(10) . . . . ?
C28 C28 C29 C30 -176.68(9) 2_686 . . . ?
C28 C29 C30 N 56.43(10) . . . . ?
C30 N C26 C27 58.73(9) . . . . ?
