#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:30:25 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/80/7238016.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_7238016
loop_
_publ_author_name
'Zhang, Fang'
'Liang, Xiaozhong'
'Li, Da'
'Yin, Xiangkai'
'Tian, Xia'
'Li, Bin'
'Xu, Hong'
'Guo, Kunpeng'
'Li, Jie'
_publ_section_title
;
 Utilizing the heterocyclic effect towards high contrast ratios of
 mechanoresponsive luminescence based on aromatic aldehydes
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12328
_journal_paper_doi               10.1039/C9TC04586D
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '2(C15 H12.5 N0.5 O1.5)'
_chemical_formula_sum            'C30 H25 N O3'
_chemical_formula_weight         447.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-06-05 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.653(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3553(5)
_cell_length_b                   25.1617(13)
_cell_length_c                   9.5973(5)
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.2890
_cell_measurement_theta_min      3.8940
_cell_volume                     2248.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   15.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega   30.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000 -120.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   92.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   94.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867 -178.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00  102.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000  150.0000 64
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0652310000
_diffrn_orient_matrix_UB_12      -0.0127571000
_diffrn_orient_matrix_UB_13      -0.0120866000
_diffrn_orient_matrix_UB_21      0.0357066000
_diffrn_orient_matrix_UB_22      0.0248958000
_diffrn_orient_matrix_UB_23      0.0039976000
_diffrn_orient_matrix_UB_31      0.0164454000
_diffrn_orient_matrix_UB_32      -0.0034674000
_diffrn_orient_matrix_UB_33      0.0732004000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10095
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.304
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+0.8712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2737
_reflns_number_total             4524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc04586d2.cif
_cod_data_source_block           xray_po
_cod_database_code               7238016
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H14A(0.5) H14B(0.5) H15A(0.5) H15B(0.5) H16A(0.5) H16B(0.5)
 H24(0.78) H24A(0.22) H31A(0.5) H31B(0.5) H32A(0.5) H32B(0.5) H33A(0.5)
 H33B(0.5) O3(0.78) O3'(0.22)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C24(H24A), C26(H26), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.6743(3) 0.36646(10) 0.1687(3) 0.0591(8) Uani 1 1 d . . . . .
O2 O 0.8235(3) 0.7500 0.3075(3) 0.0354(8) Uani 1 2 d S T P . .
N1 N 1.0340(3) 0.7500 0.5401(3) 0.0276(8) Uani 1 2 d S T P . .
C1 C 0.6976(3) 0.46017(12) 0.1841(3) 0.0275(7) Uani 1 1 d . . . . .
C2 C 0.6819(3) 0.50719(12) 0.1091(3) 0.0296(7) Uani 1 1 d . . . . .
H2 H 0.6416 0.5066 0.0165 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7258(3) 0.55515(12) 0.1708(3) 0.0297(7) Uani 1 1 d . . . . .
H3 H 0.7149 0.5863 0.1187 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7861(3) 0.55743(11) 0.3096(3) 0.0233(6) Uani 1 1 d . . . . .
C5 C 0.7946(3) 0.50949(11) 0.3857(3) 0.0267(7) Uani 1 1 d . . . . .
H5 H 0.8296 0.5100 0.4799 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7523(3) 0.46194(12) 0.3238(3) 0.0285(7) Uani 1 1 d . . . . .
H6 H 0.7605 0.4307 0.3759 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6563(3) 0.40937(13) 0.1148(3) 0.0376(8) Uani 1 1 d . . . . .
H7 H 0.6136 0.4106 0.0232 0.045 Uiso 1 1 calc R . . . .
C8 C 0.8452(3) 0.60723(11) 0.3726(3) 0.0244(6) Uani 1 1 d . . . . .
C9 C 0.8068(3) 0.65730(11) 0.3159(3) 0.0267(7) Uani 1 1 d . . . . .
H9 H 0.7382 0.6596 0.2391 0.032 Uiso 1 1 calc R . . . .
C10 C 0.8689(3) 0.70288(11) 0.3718(3) 0.0258(7) Uani 1 1 d . . . . .
C11 C 0.9725(3) 0.70222(11) 0.4883(3) 0.0245(7) Uani 1 1 d . . . . .
C12 C 1.0092(3) 0.65262(12) 0.5450(3) 0.0305(7) Uani 1 1 d . . . . .
H12 H 1.0769 0.6503 0.6225 0.037 Uiso 1 1 calc R . . . .
C13 C 0.9469(3) 0.60678(12) 0.4884(3) 0.0289(7) Uani 1 1 d . . . . .
H13 H 0.9741 0.5743 0.5292 0.035 Uiso 1 1 calc R . . . .
C14 C 1.1292(4) 0.7500 0.6704(4) 0.0338(11) Uani 1 2 d S T P . .
H14A H 1.1902 0.7812 0.6740 0.041 Uiso 0.5 1 calc R . . . .
H14B H 1.1902 0.7188 0.6740 0.041 Uiso 0.5 1 calc R . . . .
C15 C 1.0388(5) 0.7500 0.7971(4) 0.0382(11) Uani 1 2 d S T P . .
H15A H 0.9772 0.7811 0.7910 0.046 Uiso 0.5 1 calc R . . . .
H15B H 0.9772 0.7189 0.7910 0.046 Uiso 0.5 1 calc R . . . .
C16 C 1.1261(5) 0.7500 0.9375(5) 0.0445(12) Uani 1 2 d S T P . .
H16A H 1.1873 0.7188 0.9453 0.053 Uiso 0.5 1 calc R . . . .
H16B H 1.1873 0.7812 0.9453 0.053 Uiso 0.5 1 calc R . . . .
C17 C 1.0304(6) 0.7500 1.0540(6) 0.0520(15) Uani 1 2 d S T P . .
H17A H 1.095(6) 0.7500 1.143(6) 0.082(19) Uiso 1 2 d S T P . .
H17B H 0.969(4) 0.7212(17) 1.056(5) 0.090(16) Uiso 1 1 d . . . . .
O4 O 0.3281(3) 0.7500 0.2918(3) 0.0431(9) Uani 1 2 d S T P . .
N2 N 0.5426(3) 0.7500 0.5196(4) 0.0299(8) Uani 1 2 d S T P . .
C18 C 0.1750(3) 0.46005(12) 0.1951(3) 0.0273(7) Uani 1 1 d . . . . .
C19 C 0.0951(3) 0.50655(12) 0.1833(3) 0.0320(7) Uani 1 1 d . . . . .
H19 H -0.0001 0.5055 0.1448 0.038 Uiso 1 1 calc R . . . .
C20 C 0.1560(3) 0.55457(12) 0.2283(3) 0.0313(7) Uani 1 1 d . . . . .
H20 H 0.1017 0.5855 0.2177 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2979(3) 0.55717(11) 0.2894(3) 0.0241(6) Uani 1 1 d . . . . .
C22 C 0.3772(3) 0.50984(12) 0.2987(3) 0.0283(7) Uani 1 1 d . . . . .
H22 H 0.4726 0.5106 0.3367 0.034 Uiso 1 1 calc R . . . .
C23 C 0.3170(3) 0.46210(12) 0.2528(3) 0.0307(7) Uani 1 1 d . . . . .
H23 H 0.3717 0.4312 0.2606 0.037 Uiso 1 1 calc R . . . .
C24 C 0.1115(4) 0.40909(14) 0.1447(3) 0.0401(8) Uani 1 1 d . . . . .
H24 H 0.0149 0.4089 0.1109 0.048 Uiso 0.78 1 calc R . . A 1
H24A H 0.1701 0.3794 0.1602 0.048 Uiso 0.22 1 calc R . . B 2
C25 C 0.3621(3) 0.60702(11) 0.3466(3) 0.0250(6) Uani 1 1 d . . . . .
C26 C 0.3173(3) 0.65720(12) 0.2942(3) 0.0295(7) Uani 1 1 d . . . . .
H26 H 0.2467 0.6595 0.2191 0.035 Uiso 1 1 calc R . . . .
C27 C 0.3766(3) 0.70278(11) 0.3530(3) 0.0287(7) Uani 1 1 d . . . . .
C28 C 0.4833(3) 0.70220(11) 0.4661(3) 0.0261(7) Uani 1 1 d . . . . .
C29 C 0.5257(3) 0.65275(12) 0.5181(3) 0.0309(7) Uani 1 1 d . . . . .
H29 H 0.5947 0.6506 0.5946 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4679(3) 0.60668(12) 0.4588(3) 0.0305(7) Uani 1 1 d . . . . .
H30 H 0.5009 0.5742 0.4952 0.037 Uiso 1 1 calc R . . . .
C31 C 0.6344(4) 0.7500 0.6526(4) 0.0299(10) Uani 1 2 d S T P . .
H31A H 0.6956 0.7812 0.6572 0.036 Uiso 0.5 1 calc R . . . .
H31B H 0.6956 0.7188 0.6572 0.036 Uiso 0.5 1 calc R . . . .
C32 C 0.5445(4) 0.7500 0.7774(4) 0.0356(11) Uani 1 2 d S T P . .
H32A H 0.4830 0.7811 0.7713 0.043 Uiso 0.5 1 calc R . . . .
H32B H 0.4830 0.7189 0.7713 0.043 Uiso 0.5 1 calc R . . . .
C33 C 0.6328(5) 0.7500 0.9189(5) 0.0405(12) Uani 1 2 d S T P . .
H33A H 0.6941 0.7188 0.9262 0.049 Uiso 0.5 1 calc R . . . .
H33B H 0.6941 0.7812 0.9262 0.049 Uiso 0.5 1 calc R . . . .
C34 C 0.5389(7) 0.7500 1.0383(5) 0.0525(15) Uani 1 2 d S T P . .
H34A H 0.598(5) 0.7500 1.120(5) 0.054(15) Uiso 1 2 d S T P . .
H34B H 0.478(5) 0.7800(17) 1.036(5) 0.094(16) Uiso 1 1 d . . . . .
O3 O 0.1746(3) 0.36872(13) 0.1443(4) 0.0589(9) Uani 0.78 1 d . . . C 1
O3' O -0.0078(11) 0.4008(4) 0.0853(12) 0.052(3) Uani 0.22 1 d . . . C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C10 O2 C10 117.9(3) 4_575
C11 N1 C11 118.0(3) 4_575
C11 N1 C14 119.81(16) 4_575
C11 N1 C14 119.81(16) .
C2 C1 C6 119.0(3) .
C2 C1 C7 119.7(3) .
C6 C1 C7 121.3(3) .
C1 C2 H2 119.7 .
C1 C2 C3 120.6(3) .
C3 C2 H2 119.7 .
C2 C3 H3 119.4 .
C2 C3 C4 121.2(3) .
C4 C3 H3 119.4 .
C3 C4 C5 117.2(3) .
C3 C4 C8 121.7(3) .
C5 C4 C8 121.0(2) .
C4 C5 H5 119.3 .
C6 C5 C4 121.4(3) .
C6 C5 H5 119.3 .
C1 C6 H6 119.7 .
C5 C6 C1 120.5(3) .
C5 C6 H6 119.7 .
O1 C7 C1 124.4(3) .
O1 C7 H7 117.8 .
C1 C7 H7 117.8 .
C9 C8 C4 122.2(2) .
C13 C8 C4 121.3(2) .
C13 C8 C9 116.5(2) .
C8 C9 H9 119.5 .
C10 C9 C8 121.1(2) .
C10 C9 H9 119.5 .
O2 C10 C11 121.4(2) .
C9 C10 O2 116.3(2) .
C9 C10 C11 122.3(3) .
N1 C11 C10 119.9(2) .
C12 C11 N1 123.6(2) .
C12 C11 C10 116.5(2) .
C11 C12 H12 119.4 .
C13 C12 C11 121.2(2) .
C13 C12 H12 119.4 .
C8 C13 H13 118.7 .
C12 C13 C8 122.5(3) .
C12 C13 H13 118.7 .
N1 C14 H14A 109.7 .
N1 C14 H14B 109.7 .
N1 C14 C15 109.8(3) .
H14A C14 H14B 108.2 .
C15 C14 H14A 109.7 .
C15 C14 H14B 109.7 .
C14 C15 H15A 108.7 .
C14 C15 H15B 108.7 .
H15A C15 H15B 107.6 .
C16 C15 C14 114.4(4) .
C16 C15 H15A 108.7 .
C16 C15 H15B 108.7 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 108.1 .
C17 C16 C15 110.9(4) .
C17 C16 H16A 109.5 .
C17 C16 H16B 109.5 .
C16 C17 H17A 106(4) .
C16 C17 H17B 115(3) .
H17A C17 H17B 108(3) .
C27 O4 C27 118.6(3) 4_575
C28 N2 C28 118.4(3) 4_575
C28 N2 C31 119.72(16) 4_575
C28 N2 C31 119.72(16) .
C19 C18 C23 119.2(3) .
C19 C18 C24 120.7(3) .
C23 C18 C24 120.1(3) .
C18 C19 H19 119.7 .
C20 C19 C18 120.5(3) .
C20 C19 H19 119.7 .
C19 C20 H20 119.5 .
C19 C20 C21 121.0(3) .
C21 C20 H20 119.5 .
C20 C21 C22 117.5(3) .
C20 C21 C25 122.1(3) .
C22 C21 C25 120.4(2) .
C21 C22 H22 119.2 .
C23 C22 C21 121.5(3) .
C23 C22 H22 119.2 .
C18 C23 H23 119.9 .
C22 C23 C18 120.2(3) .
C22 C23 H23 119.9 .
C18 C24 H24 117.7 .
C18 C24 H24A 115.8 .
O3 C24 C18 124.5(3) .
O3 C24 H24 117.7 .
O3' C24 C18 128.4(6) .
O3' C24 H24A 115.8 .
C26 C25 C21 122.3(2) .
C30 C25 C21 121.1(2) .
C30 C25 C26 116.5(3) .
C25 C26 H26 119.7 .
C27 C26 C25 120.6(2) .
C27 C26 H26 119.7 .
O4 C27 C28 121.2(3) .
C26 C27 O4 116.2(2) .
C26 C27 C28 122.6(3) .
N2 C28 C27 120.1(2) .
C29 C28 N2 123.4(2) .
C29 C28 C27 116.5(2) .
C28 C29 H29 119.3 .
C30 C29 C28 121.3(2) .
C30 C29 H29 119.3 .
C25 C30 H30 118.8 .
C29 C30 C25 122.4(3) .
C29 C30 H30 118.8 .
N2 C31 H31A 109.4 .
N2 C31 H31B 109.4 .
N2 C31 C32 111.2(3) .
H31A C31 H31B 108.0 .
C32 C31 H31A 109.4 .
C32 C31 H31B 109.4 .
C31 C32 H32A 108.7 .
C31 C32 H32B 108.7 .
H32A C32 H32B 107.6 .
C33 C32 C31 114.1(3) .
C33 C32 H32A 108.7 .
C33 C32 H32B 108.7 .
C32 C33 H33A 109.2 .
C32 C33 H33B 109.2 .
H33A C33 H33B 107.9 .
C34 C33 C32 111.9(4) .
C34 C33 H33A 109.2 .
C34 C33 H33B 109.2 .
C33 C34 H34A 108(3) .
C33 C34 H34B 112(3) .
H34A C34 H34B 110(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.202(4) .
O2 C10 1.384(3) 4_575
O2 C10 1.384(3) .
N1 C11 1.402(3) 4_575
N1 C11 1.402(3) .
N1 C14 1.463(5) .
C1 C2 1.385(4) .
C1 C6 1.388(4) .
C1 C7 1.475(4) .
C2 H2 0.9300 .
C2 C3 1.388(4) .
C3 H3 0.9300 .
C3 C4 1.396(4) .
C4 C5 1.408(4) .
C4 C8 1.475(4) .
C5 H5 0.9300 .
C5 C6 1.377(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.405(4) .
C8 C13 1.391(3) .
C9 H9 0.9300 .
C9 C10 1.371(4) .
C10 C11 1.406(3) .
C11 C12 1.391(4) .
C12 H12 0.9300 .
C12 C13 1.379(4) .
C13 H13 0.9300 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.548(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.506(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.500(7) .
C17 H17A 0.99(6) .
C17 H17B 0.92(4) .
O4 C27 1.382(3) 4_575
O4 C27 1.382(3) .
N2 C28 1.400(3) 4_575
N2 C28 1.400(3) .
N2 C31 1.467(5) .
C18 C19 1.387(4) .
C18 C23 1.389(4) .
C18 C24 1.474(4) .
C19 H19 0.9300 .
C19 C20 1.386(4) .
C20 H20 0.9300 .
C20 C21 1.399(4) .
C21 C22 1.401(4) .
C21 C25 1.473(4) .
C22 H22 0.9300 .
C22 C23 1.380(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C24 H24A 0.9300 .
C24 O3 1.175(4) .
C24 O3' 1.220(9) .
C25 C26 1.407(4) .
C25 C30 1.389(3) .
C26 H26 0.9300 .
C26 C27 1.371(4) .
C27 C28 1.401(4) .
C28 C29 1.384(4) .
C29 H29 0.9300 .
C29 C30 1.378(4) .
C30 H30 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.530(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.519(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.511(7) .
C34 H34A 0.91(5) .
C34 H34B 0.95(4) .
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
O2 C10 C11 N1 -1.2(5) .
O2 C10 C11 C12 179.5(3) .
N1 C11 C12 C13 -178.9(3) .
N1 C14 C15 C16 180.000(1) .
C1 C2 C3 C4 -0.3(4) .
C2 C1 C6 C5 -2.0(4) .
C2 C1 C7 O1 175.2(3) .
C2 C3 C4 C5 -2.6(4) .
C2 C3 C4 C8 174.3(3) .
C3 C4 C5 C6 3.3(4) .
C3 C4 C8 C9 20.1(4) .
C3 C4 C8 C13 -157.1(3) .
C4 C5 C6 C1 -1.0(4) .
C4 C8 C9 C10 -176.5(3) .
C4 C8 C13 C12 176.7(3) .
C5 C4 C8 C9 -163.0(3) .
C5 C4 C8 C13 19.7(4) .
C6 C1 C2 C3 2.6(4) .
C6 C1 C7 O1 -4.7(5) .
C7 C1 C2 C3 -177.2(3) .
C7 C1 C6 C5 177.9(3) .
C8 C4 C5 C6 -173.7(3) .
C8 C9 C10 O2 179.8(3) .
C8 C9 C10 C11 -0.5(5) .
C9 C8 C13 C12 -0.7(4) .
C9 C10 C11 N1 179.2(3) .
C9 C10 C11 C12 -0.1(4) .
C10 O2 C10 C9 171.5(2) 4_575
C10 O2 C10 C11 -8.2(5) 4_575
C10 C11 C12 C13 0.3(4) .
C11 N1 C11 C10 10.5(5) 4_575
C11 N1 C11 C12 -170.3(2) 4_575
C11 N1 C14 C15 -81.1(3) .
C11 N1 C14 C15 81.1(3) 4_575
C11 C12 C13 C8 0.1(5) .
C13 C8 C9 C10 0.9(4) .
C14 N1 C11 C10 173.0(3) .
C14 N1 C11 C12 -7.7(5) .
C14 C15 C16 C17 180.000(1) .
O4 C27 C28 N2 0.2(5) .
O4 C27 C28 C29 -179.0(3) .
N2 C28 C29 C30 -177.6(3) .
N2 C31 C32 C33 180.000(1) .
C18 C19 C20 C21 -1.5(4) .
C19 C18 C23 C22 0.5(4) .
C19 C18 C24 O3 175.7(4) .
C19 C18 C24 O3' 3.0(9) .
C19 C20 C21 C22 2.2(4) .
C19 C20 C21 C25 -175.8(3) .
C20 C21 C22 C23 -1.6(4) .
C20 C21 C25 C26 -28.6(4) .
C20 C21 C25 C30 149.4(3) .
C21 C22 C23 C18 0.3(4) .
C21 C25 C26 C27 178.1(3) .
C21 C25 C30 C29 -177.4(3) .
C22 C21 C25 C26 153.4(3) .
C22 C21 C25 C30 -28.5(4) .
C23 C18 C19 C20 0.1(4) .
C23 C18 C24 O3 -3.1(5) .
C23 C18 C24 O3' -175.8(8) .
C24 C18 C19 C20 -178.7(3) .
C24 C18 C23 C22 179.3(3) .
C25 C21 C22 C23 176.4(3) .
C25 C26 C27 O4 178.4(3) .
C25 C26 C27 C28 0.1(5) .
C26 C25 C30 C29 0.8(4) .
C26 C27 C28 N2 178.4(3) .
C26 C27 C28 C29 -0.7(4) .
C27 O4 C27 C26 175.4(2) 4_575
C27 O4 C27 C28 -6.3(6) 4_575
C27 C28 C29 C30 1.5(4) .
C28 N2 C28 C27 6.0(5) 4_575
C28 N2 C28 C29 -175.0(2) 4_575
C28 N2 C31 C32 -81.4(3) .
C28 N2 C31 C32 81.4(3) 4_575
C28 C29 C30 C25 -1.6(5) .
C30 C25 C26 C27 -0.1(4) .
C31 N2 C28 C27 169.0(3) .
C31 N2 C28 C29 -11.9(5) .
C31 C32 C33 C34 180.000(1) .
