#------------------------------------------------------------------------------
#$Date: 2019-09-23 10:19:31 +0300 (Mon, 23 Sep 2019) $
#$Revision: 218692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234036.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_7234036
loop_
_publ_author_name
'Qingyun Lu'
'Xiaofang Li'
'Jun Li'
'Zhiyong Yang'
'Bingjia Xu'
'Zhenguo Chi'
'Jiarui Xu'
'Yi Zhang'
_publ_section_title
;
 Influence of cyano groups on the properties of piezofluorochromic
 aggregation-induced emission enhancement compounds derived from
 tetraphenylvinyl-capped ethane
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1225
_journal_page_last               1234
_journal_paper_doi               10.1039/C4TC02165G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C119 H96 N2 O3'
_chemical_formula_weight         1601.98
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.498(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   42.9951(16)
_cell_length_b                   9.1135(3)
_cell_length_c                   12.2084(5)
_cell_measurement_reflns_used    8597
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.7593
_cell_measurement_theta_min      3.7729
_cell_volume                     4586.7(3)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12899
_diffrn_reflns_theta_full        63.99
_diffrn_reflns_theta_max         63.99
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1003P)²+3.4832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                5634
_reflns_number_total             5734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-1225.cif
_cod_data_source_block           05097a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7234036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C55 C 0.46959(10) 0.2602(6) 0.7765(4) 0.0608(12) Uani 0.843(6) 1 d PDU A 1
N1 N 0.45358(11) 0.1574(6) 0.7529(5) 0.0903(16) Uani 0.843(6) 1 d PDU A 1
C1 C 0.49168(8) 0.3907(5) 0.8039(3) 0.0539(8) Uani 0.843(6) 1 d PDU A 1
C28 C 0.48061(9) 0.5298(5) 0.7860(3) 0.0553(9) Uani 0.843(6) 1 d PU A 1
H28A H 0.4966 0.6044 0.7962 0.066 Uiso 0.843(6) 1 calc PR A 1
C55' C 0.5020(5) 0.6611(17) 0.784(2) 0.061(3) Uani 0.157(6) 1 d PDU A 2
N1' N 0.5173(5) 0.7575(17) 0.783(2) 0.074(4) Uani 0.157(6) 1 d PDU A 2
C1' C 0.48061(9) 0.5298(5) 0.7860(3) 0.0553(9) Uani 0.157(6) 1 d PDU A 2
C28' C 0.49168(8) 0.3907(5) 0.8039(3) 0.0539(8) Uani 0.157(6) 1 d PU A 2
H28B H 0.4765 0.3124 0.7910 0.065 Uiso 0.157(6) 1 calc PR A 2
C2 C 0.52704(8) 0.3559(5) 0.8433(3) 0.0513(10) Uani 1 1 d . . .
C58 C 0.5268(4) 0.815(2) 0.7219(15) 0.118(4) Uani 0.427(9) 1 d PDU B 1
H58A H 0.5391 0.8970 0.7602 0.177 Uiso 0.427(9) 1 d PR B 1
H58B H 0.5045 0.8427 0.6911 0.177 Uiso 0.427(9) 1 d PR B 1
H58C H 0.5283 0.7358 0.7754 0.177 Uiso 0.427(9) 1 d PR B 1
C56 C 0.5400(4) 0.7627(17) 0.6383(12) 0.123(4) Uani 0.427(9) 1 d PDU B 1
C57 C 0.5246(4) 0.6396(18) 0.5778(13) 0.119(4) Uani 0.427(9) 1 d PDU B 1
H57A H 0.5358 0.6089 0.5221 0.179 Uiso 0.427(9) 1 d PR B 1
H57B H 0.5022 0.6674 0.5377 0.179 Uiso 0.427(9) 1 d PR B 1
H57C H 0.5244 0.5582 0.6302 0.179 Uiso 0.427(9) 1 d PR B 1
O1 O 0.5658(3) 0.8223(15) 0.6194(10) 0.137(4) Uani 0.427(9) 1 d PDU B 1
O1' O 0.5131(5) 0.863(3) 0.652(2) 0.302(8) Uani 0.573(9) 1 d PDU B 2
C56' C 0.5135(5) 0.965(3) 0.5773(18) 0.303(8) Uani 0.573(9) 1 d PDU . 2
C57' C 0.5409(6) 1.006(4) 0.548(3) 0.303(8) Uani 0.573(9) 1 d PDU . 2
H57D H 0.5597 0.9484 0.5854 0.454 Uiso 0.573(9) 1 d PR B 2
H57E H 0.5363 0.9958 0.4671 0.454 Uiso 0.573(9) 1 d PR B 2
H57F H 0.5451 1.1073 0.5691 0.454 Uiso 0.573(9) 1 d PR B 2
C58' C 0.4856(6) 1.053(3) 0.523(2) 0.303(8) Uani 0.573(9) 1 d PDU . 2
H58D H 0.4680 1.0167 0.5490 0.455 Uiso 0.573(9) 1 d PR B 2
H58E H 0.4892 1.1550 0.5436 0.455 Uiso 0.573(9) 1 d PR B 2
H58F H 0.4804 1.0435 0.4417 0.455 Uiso 0.573(9) 1 d PR B 2
C3 C 0.53819(7) 0.2251(5) 0.8113(3) 0.0472(9) Uani 1 1 d . A .
H3 H 0.5232 0.1567 0.7666 0.057 Uiso 1 1 calc R . .
C4 C 0.57107(7) 0.1929(4) 0.8438(3) 0.0397(8) Uani 1 1 d . . .
H4 H 0.5784 0.1033 0.8200 0.048 Uiso 1 1 calc R A .
C5 C 0.59355(7) 0.2901(4) 0.9111(2) 0.0317(7) Uani 1 1 d . A .
C6 C 0.58250(8) 0.4187(4) 0.9467(3) 0.0400(8) Uani 1 1 d . . .
H6 H 0.5974 0.4848 0.9944 0.048 Uiso 1 1 calc R A .
C7 C 0.54931(8) 0.4521(5) 0.9128(3) 0.0509(10) Uani 1 1 d . A .
H7 H 0.5419 0.5410 0.9374 0.061 Uiso 1 1 calc R . .
C8 C 0.62913(6) 0.2541(4) 0.9478(2) 0.0302(7) Uani 1 1 d . . .
C9 C 0.64550(7) 0.2274(4) 0.8709(2) 0.0308(7) Uani 1 1 d . A .
C10 C 0.63013(6) 0.2495(4) 0.7452(2) 0.0332(7) Uani 1 1 d . . .
C11 C 0.61442(8) 0.3786(4) 0.7011(3) 0.0433(8) Uani 1 1 d . A .
H11 H 0.6130 0.4558 0.7517 0.052 Uiso 1 1 calc R . .
C12 C 0.60084(9) 0.3969(5) 0.5849(3) 0.0543(10) Uani 1 1 d . . .
H12 H 0.5901 0.4860 0.5563 0.065 Uiso 1 1 calc R A .
C13 C 0.60285(9) 0.2860(6) 0.5105(3) 0.0600(11) Uani 1 1 d . A .
H13 H 0.5934 0.2980 0.4306 0.072 Uiso 1 1 calc R . .
C14 C 0.61853(10) 0.1587(5) 0.5524(3) 0.0565(10) Uani 1 1 d . . .
H14 H 0.6201 0.0823 0.5012 0.068 Uiso 1 1 calc R A .
C15 C 0.63220(8) 0.1399(5) 0.6685(3) 0.0449(9) Uani 1 1 d . A .
H15 H 0.6431 0.0509 0.6962 0.054 Uiso 1 1 calc R . .
C16 C 0.67939(6) 0.1693(4) 0.9011(2) 0.0294(6) Uani 1 1 d . . .
C17 C 0.68897(7) 0.0501(4) 0.9748(2) 0.0319(7) Uani 1 1 d . A .
H17 H 0.6742 0.0071 1.0102 0.038 Uiso 1 1 calc R . .
C18 C 0.72010(7) -0.0054(4) 0.9960(3) 0.0379(8) Uani 1 1 d . . .
H18 H 0.7264 -0.0869 1.0459 0.046 Uiso 1 1 calc R A .
C19 C 0.74196(7) 0.0552(4) 0.9462(3) 0.0408(8) Uani 1 1 d . A .
H19 H 0.7634 0.0169 0.9628 0.049 Uiso 1 1 calc R . .
C20 C 0.73281(7) 0.1712(4) 0.8724(3) 0.0367(7) Uani 1 1 d . . .
H20 H 0.7477 0.2123 0.8365 0.044 Uiso 1 1 calc R A .
C21 C 0.70192(7) 0.2281(4) 0.8505(2) 0.0339(7) Uani 1 1 d . A .
H21 H 0.6958 0.3090 0.7999 0.041 Uiso 1 1 calc R . .
C22 C 0.64377(7) 0.2500(4) 1.0757(2) 0.0328(7) Uani 1 1 d . A .
C23 C 0.62569(7) 0.1880(4) 1.1426(2) 0.0358(7) Uani 1 1 d . . .
H23 H 0.6050 0.1473 1.1063 0.043 Uiso 1 1 calc R A .
C24 C 0.63722(8) 0.1844(4) 1.2602(3) 0.0434(8) Uani 1 1 d . A .
H24 H 0.6246 0.1403 1.3038 0.052 Uiso 1 1 calc R . .
C25 C 0.66671(9) 0.2442(5) 1.3140(3) 0.0486(9) Uani 1 1 d . . .
H25 H 0.6746 0.2426 1.3949 0.058 Uiso 1 1 calc R A .
C26 C 0.68511(8) 0.3075(4) 1.2493(3) 0.0488(10) Uani 1 1 d . A .
H26 H 0.7056 0.3500 1.2864 0.059 Uiso 1 1 calc R . .
C27 C 0.67367(7) 0.3088(4) 1.1304(3) 0.0382(8) Uani 1 1 d . . .
H27 H 0.6866 0.3505 1.0868 0.046 Uiso 1 1 calc R A .
C29 C 0.44679(8) 0.5792(5) 0.7526(3) 0.0500(10) Uani 1 1 d . . .
C30 C 0.42170(8) 0.5010(4) 0.7769(3) 0.0430(8) Uani 1 1 d . A .
H30 H 0.4262 0.4096 0.8155 0.052 Uiso 1 1 calc R . .
C31 C 0.39034(7) 0.5550(4) 0.7453(2) 0.0341(7) Uani 1 1 d . . .
H31 H 0.3736 0.5007 0.7637 0.041 Uiso 1 1 calc R A .
C32 C 0.38293(6) 0.6866(4) 0.6876(2) 0.0307(7) Uani 1 1 d . A .
C33 C 0.40768(7) 0.7652(5) 0.6617(3) 0.0471(9) Uani 1 1 d . . .
H33 H 0.4029 0.8548 0.6205 0.057 Uiso 1 1 calc R A .
C34 C 0.43929(8) 0.7133(5) 0.6958(3) 0.0537(10) Uani 1 1 d . A .
H34 H 0.4561 0.7698 0.6803 0.064 Uiso 1 1 calc R . .
C35 C 0.34872(6) 0.7410(4) 0.6503(2) 0.0287(6) Uani 1 1 d . . .
C36 C 0.33121(6) 0.7633(4) 0.7252(2) 0.0273(6) Uani 1 1 d . A .
C37 C 0.34462(6) 0.7535(4) 0.8512(2) 0.0289(6) Uani 1 1 d . . .
C38 C 0.37438(7) 0.8163(4) 0.9103(3) 0.0360(7) Uani 1 1 d . A .
H38 H 0.3870 0.8651 0.8691 0.043 Uiso 1 1 calc R . .
C39 C 0.38557(8) 0.8077(4) 1.0289(3) 0.0443(9) Uani 1 1 d . . .
H39 H 0.4059 0.8502 1.0679 0.053 Uiso 1 1 calc R A .
C40 C 0.36746(8) 0.7381(5) 1.0903(3) 0.0466(9) Uani 1 1 d . A .
H40 H 0.3751 0.7336 1.1713 0.056 Uiso 1 1 calc R . .
C41 C 0.33830(8) 0.6754(4) 1.0340(3) 0.0410(8) Uani 1 1 d . . .
H41 H 0.3260 0.6257 1.0759 0.049 Uiso 1 1 calc R A .
C42 C 0.32681(7) 0.6844(4) 0.9159(2) 0.0331(7) Uani 1 1 d . A .
H42 H 0.3063 0.6425 0.8782 0.040 Uiso 1 1 calc R . .
C43 C 0.29566(6) 0.7968(4) 0.6835(2) 0.0270(6) Uani 1 1 d . . .
C44 C 0.28339(7) 0.9250(4) 0.7162(2) 0.0313(7) Uani 1 1 d . A .
H44 H 0.2975 0.9901 0.7680 0.038 Uiso 1 1 calc R . .
C45 C 0.25050(7) 0.9594(4) 0.6737(3) 0.0375(7) Uani 1 1 d . . .
H45 H 0.2424 1.0485 0.6952 0.045 Uiso 1 1 calc R A .
C46 C 0.22970(7) 0.8628(4) 0.5997(3) 0.0401(8) Uani 1 1 d . A .
H46 H 0.2073 0.8854 0.5706 0.048 Uiso 1 1 calc R . .
C47 C 0.24173(7) 0.7339(4) 0.5688(2) 0.0375(8) Uani 1 1 d . . .
H47 H 0.2275 0.6676 0.5188 0.045 Uiso 1 1 calc R A .
C48 C 0.27424(7) 0.7002(4) 0.6098(2) 0.0322(7) Uani 1 1 d . A .
H48 H 0.2822 0.6109 0.5879 0.039 Uiso 1 1 calc R . .
C49 C 0.33503(6) 0.7608(4) 0.5245(2) 0.0291(6) Uani 1 1 d . A .
C50 C 0.33967(7) 0.6532(4) 0.4504(3) 0.0377(7) Uani 1 1 d . . .
H50 H 0.3522 0.5689 0.4804 0.045 Uiso 1 1 calc R A .
C51 C 0.32626(8) 0.6666(5) 0.3331(3) 0.0425(8) Uani 1 1 d . A .
H51 H 0.3294 0.5909 0.2838 0.051 Uiso 1 1 calc R . .
C52 C 0.30829(8) 0.7897(5) 0.2877(3) 0.0428(8) Uani 1 1 d . . .
H52 H 0.2989 0.7985 0.2076 0.051 Uiso 1 1 calc R A .
C53 C 0.30412(8) 0.8993(4) 0.3600(3) 0.0423(8) Uani 1 1 d . A .
H53 H 0.2921 0.9846 0.3293 0.051 Uiso 1 1 calc R . .
C54 C 0.31739(7) 0.8861(4) 0.4773(3) 0.0353(7) Uani 1 1 d . . .
H54 H 0.3145 0.9629 0.5261 0.042 Uiso 1 1 calc R A .
C59 C 0.5000 0.854(2) 1.0000 0.156(4) Uani 1 2 d SU . .
C60 C 0.4707(2) 0.9084(15) 0.9928(9) 0.186(4) Uani 1 1 d U . .
H60A H 0.4695 0.9345 1.0693 0.279 Uiso 1 1 calc R . .
H60B H 0.4542 0.8347 0.9593 0.279 Uiso 1 1 calc R . .
H60C H 0.4670 0.9962 0.9444 0.279 Uiso 1 1 calc R . .
O2 O 0.5000 0.7098(13) 1.0000 0.188(4) Uani 1 2 d S . .
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'
O O 0.0492 0.0322 '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'
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
N1 C55 C1 176.9(6) . .
C28 C1 C2 122.1(4) . .
C28 C1 C55 122.5(3) . .
C2 C1 C55 115.2(4) . .
C1 C28 C29 127.6(4) . .
C1 C28 H28A 116.2 . .
C29 C28 H28A 116.2 . .
N1' C55' H58C 22.9 . .
C55' N1' H58B 111.3 . .
C55' N1' H58C 105.3 . .
H58B N1' H58C 103.2 . .
C3 C2 C7 118.8(3) . .
C3 C2 C1 119.7(4) . .
C7 C2 C1 121.6(4) . .
C56 C58 H58A 109.9 . .
C56 C58 H58B 112.0 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 106.4 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O1 C56 C58 122.1(12) . .
O1 C56 C57 122.4(12) . .
C58 C56 C57 115.4(15) . .
C56 C57 H57A 109.9 . .
C56 C57 H57B 107.9 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 110.6 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 O1 H57D 109.7 . .
C56' O1' H58B 140.9 . .
O1' C56' C57' 123.8(15) . .
O1' C56' C58' 122.7(15) . .
C57' C56' C58' 113.3(17) . .
O1' C56' C58' 168(2) . 2_656
C57' C56' C58' 54.2(17) . 2_656
C58' C56' C58' 62(2) . 2_656
O1' C56' C56' 124.3(15) . 2_656
C57' C56' C56' 94.1(17) . 2_656
C58' C56' C56' 49.7(14) . 2_656
C58' C56' C56' 48.0(12) 2_656 2_656
C58' C57' C56' 66.9(19) 2_656 .
C58' C57' H57D 163.3 2_656 .
C56' C57' H57D 113.5 . .
C58' C57' H57E 56.8 2_656 .
C56' C57' H57E 107.3 . .
H57D C57' H57E 109.5 . .
C58' C57' H57F 85.5 2_656 .
C56' C57' H57F 107.6 . .
H57D C57' H57F 109.5 . .
H57E C57' H57F 109.5 . .
C57' C58' C56' 126(3) 2_656 .
C57' C58' C56' 58.9(17) 2_656 2_656
C56' C58' C56' 82(2) . 2_656
C57' C58' C58' 114(3) 2_656 2_656
C56' C58' C58' 60.3(16) . 2_656
C56' C58' C58' 57.9(17) 2_656 2_656
C57' C58' H58D 58.7 2_656 .
C56' C58' H58D 106.8 . .
C56' C58' H58D 107.0 2_656 .
C58' C58' H58D 159.6 2_656 .
C57' C58' H58E 122.7 2_656 .
C56' C58' H58E 111.5 . .
C56' C58' H58E 134.5 2_656 .
C58' C58' H58E 90.5 2_656 .
H58D C58' H58E 109.5 . .
C57' C58' H58F 50.9 2_656 .
C56' C58' H58F 110.1 . .
C56' C58' H58F 30.7 2_656 .
C58' C58' H58F 65.4 2_656 .
H58D C58' H58F 109.5 . .
H58E C58' H58F 109.5 . .
C2 C3 C4 120.6(3) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 118.8(3) . .
C6 C5 C8 120.2(3) . .
C4 C5 C8 120.9(3) . .
C5 C6 C7 120.3(3) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C2 C7 C6 120.6(3) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C9 C8 C5 121.4(2) . .
C9 C8 C22 124.8(2) . .
C5 C8 C22 113.9(2) . .
C8 C9 C16 123.9(3) . .
C8 C9 C10 121.6(2) . .
C16 C9 C10 114.5(2) . .
C11 C10 C15 117.8(3) . .
C11 C10 C9 122.3(3) . .
C15 C10 C9 119.9(3) . .
C12 C11 C10 121.2(4) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C13 C12 C11 120.1(4) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 119.5(3) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 120.7(4) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 120.8(4) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
C21 C16 C17 118.0(3) . .
C21 C16 C9 120.4(3) . .
C17 C16 C9 121.6(3) . .
C18 C17 C16 119.8(3) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C19 C18 C17 121.2(3) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 119.7(3) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C21 119.8(3) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C16 121.5(3) . .
C20 C21 H21 119.3 . .
C16 C21 H21 119.3 . .
C27 C22 C23 118.2(3) . .
C27 C22 C8 123.3(3) . .
C23 C22 C8 118.5(3) . .
C24 C23 C22 121.5(3) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C25 C24 C23 120.1(3) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 119.6(3) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C25 C26 C27 120.3(3) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C22 C27 C26 120.4(3) . .
C22 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C30 C29 C34 118.0(3) . .
C30 C29 C28 123.5(4) . .
C34 C29 C28 118.5(4) . .
C31 C30 C29 120.8(3) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C32 C31 C30 121.1(3) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C31 C32 C33 118.8(3) . .
C31 C32 C35 120.5(3) . .
C33 C32 C35 120.7(3) . .
C34 C33 C32 120.2(3) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C29 121.1(3) . .
C33 C34 H34 119.5 . .
C29 C34 H34 119.5 . .
C36 C35 C49 123.0(2) . .
C36 C35 C32 122.1(2) . .
C49 C35 C32 114.8(2) . .
C35 C36 C37 124.3(2) . .
C35 C36 C43 120.7(2) . .
C37 C36 C43 115.0(2) . .
C42 C37 C38 117.5(3) . .
C42 C37 C36 119.9(2) . .
C38 C37 C36 122.5(3) . .
C39 C38 C37 120.5(3) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C40 C39 C38 120.7(3) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C41 C40 C39 119.7(3) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 120.1(3) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C41 C42 C37 121.6(3) . .
C41 C42 H42 119.2 . .
C37 C42 H42 119.2 . .
C44 C43 C48 118.7(3) . .
C44 C43 C36 120.6(3) . .
C48 C43 C36 120.7(3) . .
C43 C44 C45 120.7(3) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C46 C45 C44 119.7(3) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C47 C46 C45 119.7(3) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C46 C47 C48 120.7(3) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C47 C48 C43 120.5(3) . .
C47 C48 H48 119.8 . .
C43 C48 H48 119.8 . .
C50 C49 C54 118.0(3) . .
C50 C49 C35 119.8(3) . .
C54 C49 C35 122.1(3) . .
C49 C50 C51 121.0(3) . .
C49 C50 H50 119.5 . .
C51 C50 H50 119.5 . .
C52 C51 C50 120.3(3) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C53 C52 C51 119.4(3) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
C52 C53 C54 120.5(3) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C53 C54 C49 120.7(3) . .
C53 C54 H54 119.6 . .
C49 C54 H54 119.6 . .
O2 C59 C60 111.9(10) . 2_657
O2 C59 C60 111.9(10) . .
C60 C59 C60 136(2) 2_657 .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C55 N1 1.150(7) .
C55 C1 1.499(6) .
C1 C28 1.350(6) .
C1 C2 1.493(5) .
C28 C29 1.465(4) .
C28 H28A 0.9500 .
C55' N1' 1.101(2) .
C55' H58C 1.3512 .
N1' H58B 1.3513 .
N1' H58C 0.5443 .
C2 C3 1.382(6) .
C2 C7 1.394(6) .
C58 C56 1.385(16) .
C58 H58A 0.9599 .
C58 H58B 0.9601 .
C58 H58C 0.9601 .
C56 O1 1.312(14) .
C56 C57 1.402(16) .
C57 H57A 0.9801 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
O1 H57D 1.2250 .
O1' C56' 1.310(2) .
O1' H58B 0.7024 .
C56' C57' 1.373(18) .
C56' C58' 1.438(17) .
C56' C58' 1.47(4) 2_656
C56' C56' 1.92(4) 2_656
C57' C58' 1.30(4) 2_656
C57' H57D 0.9601 .
C57' H57E 0.9600 .
C57' H57F 0.9600 .
C58' C57' 1.30(4) 2_656
C58' C56' 1.47(4) 2_656
C58' C58' 1.50(5) 2_656
C58' H58D 0.9600 .
C58' H58E 0.9599 .
C58' H58F 0.9601 .
C3 C4 1.387(4) .
C3 H3 0.9500 .
C4 C5 1.394(5) .
C4 H4 0.9500 .
C5 C6 1.381(5) .
C5 C8 1.503(4) .
C6 C7 1.402(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.346(4) .
C8 C22 1.509(4) .
C9 C16 1.495(4) .
C9 C10 1.503(4) .
C10 C11 1.387(5) .
C10 C15 1.389(5) .
C11 C12 1.383(5) .
C11 H11 0.9500 .
C12 C13 1.377(6) .
C12 H12 0.9500 .
C13 C14 1.366(6) .
C13 H13 0.9500 .
C14 C15 1.382(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.395(4) .
C16 C17 1.395(4) .
C17 C18 1.385(4) .
C17 H17 0.9500 .
C18 C19 1.372(5) .
C18 H18 0.9500 .
C19 C20 1.373(5) .
C19 H19 0.9500 .
C20 C21 1.379(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C27 1.377(4) .
C22 C23 1.397(5) .
C23 C24 1.380(4) .
C23 H23 0.9500 .
C24 C25 1.365(5) .
C24 H24 0.9500 .
C25 C26 1.391(6) .
C25 H25 0.9500 .
C26 C27 1.395(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C29 C30 1.393(5) .
C29 C34 1.397(6) .
C30 C31 1.383(4) .
C30 H30 0.9500 .
C31 C32 1.382(5) .
C31 H31 0.9500 .
C32 C33 1.392(5) .
C32 C35 1.495(4) .
C33 C34 1.387(5) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.355(4) .
C35 C49 1.492(4) .
C36 C37 1.484(4) .
C36 C43 1.499(4) .
C37 C42 1.397(4) .
C37 C38 1.400(4) .
C38 C39 1.393(5) .
C38 H38 0.9500 .
C39 C40 1.379(5) .
C39 H39 0.9500 .
C40 C41 1.372(5) .
C40 H40 0.9500 .
C41 C42 1.387(4) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.386(4) .
C43 C48 1.401(4) .
C44 C45 1.396(4) .
C44 H44 0.9500 .
C45 C46 1.390(5) .
C45 H45 0.9500 .
C46 C47 1.378(5) .
C46 H46 0.9500 .
C47 C48 1.379(4) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.386(5) .
C49 C54 1.401(4) .
C50 C51 1.389(4) .
C50 H50 0.9500 .
C51 C52 1.386(5) .
C51 H51 0.9500 .
C52 C53 1.378(5) .
C52 H52 0.9500 .
C53 C54 1.388(4) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C59 O2 1.314(18) .
C59 C60 1.332(11) 2_657
C59 C60 1.332(11) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
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
N1 C55 C1 C28 130(10) . . . .
N1 C55 C1 C2 -45(10) . . . .
C2 C1 C28 C29 -177.0(3) . . . .
C55 C1 C28 C29 8.2(6) . . . .
C28 C1 C2 C3 -149.7(4) . . . .
C55 C1 C2 C3 25.4(5) . . . .
C28 C1 C2 C7 30.7(6) . . . .
C55 C1 C2 C7 -154.1(4) . . . .
O1' C56' C57' C58' 165(2) . . . 2_656
C58' C56' C57' C58' -19(2) . . . 2_656
C56' C56' C57' C58' 28.4(18) 2_656 . . 2_656
O1' C56' C58' C57' -67(3) . . . 2_656
C57' C56' C58' C57' 117(2) . . . 2_656
C58' C56' C58' C57' 100(3) 2_656 . . 2_656
C56' C56' C58' C57' 42(2) 2_656 . . 2_656
O1' C56' C58' C56' -109(2) . . . 2_656
C57' C56' C58' C56' 75(2) . . . 2_656
C58' C56' C58' C56' 57.3(18) 2_656 . . 2_656
O1' C56' C58' C58' -167(2) . . . 2_656
C57' C56' C58' C58' 17(2) . . . 2_656
C56' C56' C58' C58' -57.3(18) 2_656 . . 2_656
C7 C2 C3 C4 -2.6(5) . . . .
C1 C2 C3 C4 177.8(3) . . . .
C2 C3 C4 C5 1.1(5) . . . .
C3 C4 C5 C6 1.1(5) . . . .
C3 C4 C5 C8 179.1(3) . . . .
C4 C5 C6 C7 -1.8(4) . . . .
C8 C5 C6 C7 -179.8(3) . . . .
C3 C2 C7 C6 1.9(5) . . . .
C1 C2 C7 C6 -178.6(3) . . . .
C5 C6 C7 C2 0.3(5) . . . .
C6 C5 C8 C9 -123.4(3) . . . .
C4 C5 C8 C9 58.7(4) . . . .
C6 C5 C8 C22 57.1(4) . . . .
C4 C5 C8 C22 -120.8(3) . . . .
C5 C8 C9 C16 -170.4(3) . . . .
C22 C8 C9 C16 9.0(5) . . . .
C5 C8 C9 C10 7.3(5) . . . .
C22 C8 C9 C10 -173.3(3) . . . .
C8 C9 C10 C11 50.7(4) . . . .
C16 C9 C10 C11 -131.4(3) . . . .
C8 C9 C10 C15 -131.1(3) . . . .
C16 C9 C10 C15 46.8(4) . . . .
C15 C10 C11 C12 0.9(5) . . . .
C9 C10 C11 C12 179.1(3) . . . .
C10 C11 C12 C13 -0.2(5) . . . .
C11 C12 C13 C14 -0.5(6) . . . .
C12 C13 C14 C15 0.4(6) . . . .
C13 C14 C15 C10 0.4(6) . . . .
C11 C10 C15 C14 -1.0(5) . . . .
C9 C10 C15 C14 -179.3(3) . . . .
C8 C9 C16 C21 -137.0(3) . . . .
C10 C9 C16 C21 45.2(4) . . . .
C8 C9 C16 C17 46.8(4) . . . .
C10 C9 C16 C17 -131.0(3) . . . .
C21 C16 C17 C18 0.4(4) . . . .
C9 C16 C17 C18 176.7(3) . . . .
C16 C17 C18 C19 0.3(5) . . . .
C17 C18 C19 C20 -1.2(5) . . . .
C18 C19 C20 C21 1.3(5) . . . .
C19 C20 C21 C16 -0.6(5) . . . .
C17 C16 C21 C20 -0.2(4) . . . .
C9 C16 C21 C20 -176.6(3) . . . .
C9 C8 C22 C27 42.5(5) . . . .
C5 C8 C22 C27 -138.0(3) . . . .
C9 C8 C22 C23 -139.7(3) . . . .
C5 C8 C22 C23 39.7(4) . . . .
C27 C22 C23 C24 -0.2(5) . . . .
C8 C22 C23 C24 -178.1(3) . . . .
C22 C23 C24 C25 0.9(5) . . . .
C23 C24 C25 C26 -0.5(5) . . . .
C24 C25 C26 C27 -0.5(5) . . . .
C23 C22 C27 C26 -0.8(5) . . . .
C8 C22 C27 C26 176.9(3) . . . .
C25 C26 C27 C22 1.2(5) . . . .
C1 C28 C29 C30 26.4(6) . . . .
C1 C28 C29 C34 -155.1(4) . . . .
C34 C29 C30 C31 0.1(5) . . . .
C28 C29 C30 C31 178.5(3) . . . .
C29 C30 C31 C32 0.9(5) . . . .
C30 C31 C32 C33 -0.3(5) . . . .
C30 C31 C32 C35 177.8(3) . . . .
C31 C32 C33 C34 -1.4(5) . . . .
C35 C32 C33 C34 -179.5(3) . . . .
C32 C33 C34 C29 2.5(6) . . . .
C30 C29 C34 C33 -1.8(6) . . . .
C28 C29 C34 C33 179.7(4) . . . .
C31 C32 C35 C36 57.5(4) . . . .
C33 C32 C35 C36 -124.5(3) . . . .
C31 C32 C35 C49 -119.4(3) . . . .
C33 C32 C35 C49 58.6(4) . . . .
C49 C35 C36 C37 -176.0(3) . . . .
C32 C35 C36 C37 7.3(5) . . . .
C49 C35 C36 C43 5.6(4) . . . .
C32 C35 C36 C43 -171.1(3) . . . .
C35 C36 C37 C42 -138.0(3) . . . .
C43 C36 C37 C42 40.5(4) . . . .
C35 C36 C37 C38 44.5(4) . . . .
C43 C36 C37 C38 -137.0(3) . . . .
C42 C37 C38 C39 0.7(5) . . . .
C36 C37 C38 C39 178.3(3) . . . .
C37 C38 C39 C40 -0.4(5) . . . .
C38 C39 C40 C41 0.7(5) . . . .
C39 C40 C41 C42 -1.2(5) . . . .
C40 C41 C42 C37 1.5(5) . . . .
C38 C37 C42 C41 -1.2(5) . . . .
C36 C37 C42 C41 -178.9(3) . . . .
C35 C36 C43 C44 -121.9(3) . . . .
C37 C36 C43 C44 59.6(4) . . . .
C35 C36 C43 C48 57.4(4) . . . .
C37 C36 C43 C48 -121.2(3) . . . .
C48 C43 C44 C45 -2.0(4) . . . .
C36 C43 C44 C45 177.3(3) . . . .
C43 C44 C45 C46 1.4(5) . . . .
C44 C45 C46 C47 -0.1(5) . . . .
C45 C46 C47 C48 -0.5(5) . . . .
C46 C47 C48 C43 -0.2(5) . . . .
C44 C43 C48 C47 1.4(4) . . . .
C36 C43 C48 C47 -177.9(3) . . . .
C36 C35 C49 C50 -131.9(3) . . . .
C32 C35 C49 C50 45.0(4) . . . .
C36 C35 C49 C54 48.1(4) . . . .
C32 C35 C49 C54 -134.9(3) . . . .
C54 C49 C50 C51 -2.2(4) . . . .
C35 C49 C50 C51 177.8(3) . . . .
C49 C50 C51 C52 1.0(5) . . . .
C50 C51 C52 C53 0.6(5) . . . .
C51 C52 C53 C54 -0.8(5) . . . .
C52 C53 C54 C49 -0.5(5) . . . .
C50 C49 C54 C53 2.0(4) . . . .
C35 C49 C54 C53 -178.0(3) . . . .
