#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:59:20 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/42/1554226.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_1554226
loop_
_publ_author_name
'Yang, Lin'
'Yang, Daobin'
'Chen, Yao'
'Wu, Jianglin'
'Lu, Zhiyun'
'Sasabe, Hisahiro'
'Kido, Junji'
'Sano, Takeshi'
'Huang, Yan'
_publ_section_title
;
 Effects of different types of unsymmetrical squaraines on the material
 properties and Coulomb interactions in organic photovoltaic devices
;
_journal_issue                   11
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2116
_journal_paper_doi               10.1039/C8QM00327K
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         'C30 H22 N2 O4, C0.5 Cl'
_chemical_formula_sum            'C30.5 H23 Cl N2 O4'
_chemical_formula_weight         516.96
_chemical_melting_point          523.5(5)
_chemical_name_systematic
2-(2,6-dihydroxy-4-(indolin-1-yl)phenyl)-4-(diphenylamino)cyclobuta-1,3-diene-1,3-bis(olate)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-06-25 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.264(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8232(8)
_cell_length_b                   14.4169(9)
_cell_length_c                   14.7764(9)
_cell_measurement_reflns_used    4925
_cell_measurement_temperature    175(70)
_cell_measurement_theta_max      29.0020
_cell_measurement_theta_min      3.9700
_cell_volume                     2441.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      175(70)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_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  -56.00   45.00   1.0000    4.5600
omega____ theta____ kappa____ phi______ frames
    -       15.7256  -19.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   32.00   1.0000    4.5600
omega____ theta____ kappa____ phi______ frames
    -       15.7256  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   88.00   1.0000    4.5600
omega____ theta____ kappa____ phi______ frames
    -       15.7256  178.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega  -29.00   49.00   1.0000    4.5600
omega____ theta____ kappa____ phi______ frames
    -      -16.8194   19.0000  120.0000 78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0152627000
_diffrn_orient_matrix_UB_12      -0.0225323000
_diffrn_orient_matrix_UB_13      -0.0380566000
_diffrn_orient_matrix_UB_21      -0.0459843000
_diffrn_orient_matrix_UB_22      -0.0322310000
_diffrn_orient_matrix_UB_23      -0.0025639000
_diffrn_orient_matrix_UB_31      -0.0383983000
_diffrn_orient_matrix_UB_32      0.0294949000
_diffrn_orient_matrix_UB_33      -0.0317634000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14787
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.765
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plate
_exptl_crystal_F_000             1076
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0637
_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)+(0.0750P)²+2.0210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3886
_reflns_number_total             4979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qm00327k2.cif
_cod_data_source_block           lzy-tm-dpid
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '523-524' was changed to
'523.5(5)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2441.1(3)
_cod_original_formula_sum        'C30.50 H23 Cl N2 O4'
_cod_database_code               1554226
_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 99.60
_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
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: C1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00L(H00C,H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00I(H00I), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011)
3.c Idealised tetrahedral OH refined as rotating group:
 O002(H002), O003(H003)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-04-02
_olex2_submission_special_instructions 'No special instructions were received'
_solvent_exptl_crystal_recrystallization_method dichloromethane/hexane
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
O002 O 0.29951(16) 0.28574(12) -0.60475(12) 0.0333(4) Uani 1 1 d . .
H002 H 0.3178 0.2989 -0.5491 0.050 Uiso 1 1 calc GR .
O003 O 0.29438(17) 0.62120(12) -0.64842(11) 0.0333(4) Uani 1 1 d . .
H003 H 0.3231 0.6221 -0.5919 0.050 Uiso 1 1 calc GR .
O004 O 0.38919(18) 0.63203(12) -0.47145(12) 0.0392(5) Uani 1 1 d . .
N005 N 0.18171(17) 0.41592(14) -0.90465(13) 0.0259(4) Uani 1 1 d . .
O006 O 0.3537(2) 0.32384(13) -0.42442(13) 0.0481(6) Uani 1 1 d . .
N007 N 0.41384(18) 0.50858(14) -0.28328(13) 0.0271(5) Uani 1 1 d . .
C008 C 0.1762(2) 0.48066(16) -0.97829(16) 0.0244(5) Uani 1 1 d . .
C009 C 0.0983(2) 0.44771(17) -1.05901(16) 0.0265(5) Uani 1 1 d . .
C00A C 0.28045(19) 0.36406(16) -0.65569(16) 0.0250(5) Uani 1 1 d . .
C00B C 0.0504(2) 0.35464(17) -1.04044(16) 0.0288(5) Uani 1 1 d . .
H00A H 0.0571 0.3098 -1.0878 0.035 Uiso 1 1 calc R .
H00B H -0.0308 0.3594 -1.0384 0.035 Uiso 1 1 calc R .
C00C C 0.21892(19) 0.43016(16) -0.81055(16) 0.0239(5) Uani 1 1 d . .
C00D C 0.3048(2) 0.45475(16) -0.61455(16) 0.0251(5) Uani 1 1 d . .
C00E C 0.4993(2) 0.35752(17) -0.22837(17) 0.0280(5) Uani 1 1 d . .
H00E H 0.5240 0.3506 -0.2831 0.034 Uiso 1 1 calc R .
C00F C 0.2398(2) 0.52002(17) -0.77254(16) 0.0256(5) Uani 1 1 d . .
H00F H 0.2256 0.5714 -0.8118 0.031 Uiso 1 1 calc R .
C00G C 0.2808(2) 0.53219(16) -0.67832(16) 0.0251(5) Uani 1 1 d . .
C00H C 0.4093(2) 0.60402(17) -0.25535(15) 0.0257(5) Uani 1 1 d . .
C00I C 0.2379(2) 0.35302(17) -0.75019(16) 0.0263(5) Uani 1 1 d . .
H00I H 0.2213 0.2938 -0.7747 0.032 Uiso 1 1 calc R .
C00J C 0.4392(2) 0.43707(17) -0.21362(16) 0.0257(5) Uani 1 1 d . .
C00K C 0.4045(2) 0.44860(18) -0.13120(17) 0.0309(6) Uani 1 1 d . .
H00K H 0.3644 0.5017 -0.1216 0.037 Uiso 1 1 calc R .
C00L C 0.1277(2) 0.32787(17) -0.94502(17) 0.0297(5) Uani 1 1 d . .
H00C H 0.0815 0.3008 -0.9059 0.036 Uiso 1 1 calc R .
H00D H 0.1869 0.2836 -0.9517 0.036 Uiso 1 1 calc R .
C00M C 0.3444(2) 0.46801(16) -0.51758(16) 0.0274(5) Uani 1 1 d . .
C00N C 0.2389(2) 0.56173(17) -0.97913(16) 0.0274(5) Uani 1 1 d . .
H00N H 0.2951 0.5808 -0.9266 0.033 Uiso 1 1 calc R .
C00O C 0.5219(2) 0.28881(18) -0.16046(18) 0.0323(6) Uani 1 1 d . .
H00O H 0.5601 0.2348 -0.1704 0.039 Uiso 1 1 calc R .
C00P C 0.2153(2) 0.61379(17) -1.06118(17) 0.0296(5) Uani 1 1 d . .
H00P H 0.2557 0.6688 -1.0631 0.036 Uiso 1 1 calc R .
C00Q C 0.0749(2) 0.50049(19) -1.13935(17) 0.0309(6) Uani 1 1 d . .
H00Q H 0.0213 0.4800 -1.1927 0.037 Uiso 1 1 calc R .
C00R C 0.3779(2) 0.54831(17) -0.45719(16) 0.0289(5) Uani 1 1 d . .
C00S C 0.3914(2) 0.48956(17) -0.37476(17) 0.0284(5) Uani 1 1 d . .
C00T C 0.5053(2) 0.64281(19) -0.19436(17) 0.0324(6) Uani 1 1 d . .
H00T H 0.5711 0.6070 -0.1696 0.039 Uiso 1 1 calc R .
C00U C 0.4302(2) 0.38034(19) -0.06359(17) 0.0348(6) Uani 1 1 d . .
H00U H 0.4085 0.3883 -0.0077 0.042 Uiso 1 1 calc R .
C00V C 0.3099(2) 0.65637(19) -0.29055(18) 0.0345(6) Uani 1 1 d . .
H00V H 0.2452 0.6297 -0.3310 0.041 Uiso 1 1 calc R .
C00W C 0.1324(2) 0.58499(19) -1.13988(17) 0.0327(6) Uani 1 1 d . .
H00W H 0.1152 0.6220 -1.1931 0.039 Uiso 1 1 calc R .
C00X C 0.4878(2) 0.30013(19) -0.07804(18) 0.0358(6) Uani 1 1 d . .
H00X H 0.5036 0.2541 -0.0325 0.043 Uiso 1 1 calc R .
C00Y C 0.3625(2) 0.40782(18) -0.43524(17) 0.0324(6) Uani 1 1 d . .
C00Z C 0.5027(3) 0.7357(2) -0.17049(19) 0.0407(7) Uani 1 1 d . .
H00Z H 0.5676 0.7628 -0.1307 0.049 Uiso 1 1 calc R .
C010 C 0.3074(3) 0.7487(2) -0.2652(2) 0.0423(7) Uani 1 1 d . .
H010 H 0.2408 0.7842 -0.2883 0.051 Uiso 1 1 calc R .
C011 C 0.4038(3) 0.78796(19) -0.2057(2) 0.0422(7) Uani 1 1 d . .
H011 H 0.4022 0.8501 -0.1892 0.051 Uiso 1 1 calc R .
Cl1 Cl 0.49518(16) -0.03329(10) 0.09301(10) 0.1098(5) Uani 1 1 d . .
C1 C 0.4349(8) 0.0150(13) -0.0021(7) 0.146(6) Uani 0.5 1 d . P
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
C00A O002 H002 109.5 . .
C00G O003 H003 109.5 . .
C008 N005 C00L 108.69(18) . .
C00C N005 C008 128.5(2) . .
C00C N005 C00L 122.6(2) . .
C00J N007 C00H 119.75(19) . .
C00S N007 C00H 118.2(2) . .
C00S N007 C00J 122.1(2) . .
C009 C008 N005 109.0(2) . .
C00N C008 N005 129.5(2) . .
C00N C008 C009 121.4(2) . .
C008 C009 C00B 110.2(2) . .
C00Q C009 C008 119.8(2) . .
C00Q C009 C00B 130.0(2) . .
O002 C00A C00D 122.5(2) . .
O002 C00A C00I 116.2(2) . .
C00I C00A C00D 121.3(2) . .
C009 C00B H00A 111.1 . .
C009 C00B H00B 111.1 . .
C009 C00B C00L 103.10(19) . .
H00A C00B H00B 109.1 . .
C00L C00B H00A 111.1 . .
C00L C00B H00B 111.1 . .
N005 C00C C00F 121.6(2) . .
N005 C00C C00I 119.1(2) . .
C00I C00C C00F 119.2(2) . .
C00A C00D C00G 116.1(2) . .
C00M C00D C00A 122.3(2) . .
C00M C00D C00G 121.5(2) . .
C00J C00E H00E 120.4 . .
C00O C00E H00E 120.4 . .
C00O C00E C00J 119.2(2) . .
C00C C00F H00F 119.8 . .
C00G C00F C00C 120.4(2) . .
C00G C00F H00F 119.8 . .
O003 C00G C00D 122.1(2) . .
O003 C00G C00F 115.9(2) . .
C00F C00G C00D 121.9(2) . .
C00T C00H N007 119.3(2) . .
C00T C00H C00V 120.6(2) . .
C00V C00H N007 120.1(2) . .
C00A C00I C00C 120.9(2) . .
C00A C00I H00I 119.5 . .
C00C C00I H00I 119.5 . .
C00E C00J N007 120.2(2) . .
C00K C00J N007 119.3(2) . .
C00K C00J C00E 120.5(2) . .
C00J C00K H00K 120.3 . .
C00U C00K C00J 119.3(2) . .
C00U C00K H00K 120.3 . .
N005 C00L C00B 104.83(19) . .
N005 C00L H00C 110.8 . .
N005 C00L H00D 110.8 . .
C00B C00L H00C 110.8 . .
C00B C00L H00D 110.8 . .
H00C C00L H00D 108.9 . .
C00D C00M C00R 134.8(2) . .
C00D C00M C00Y 135.1(2) . .
C00R C00M C00Y 89.99(19) . .
C008 C00N H00N 121.0 . .
C008 C00N C00P 117.9(2) . .
C00P C00N H00N 121.0 . .
C00E C00O H00O 119.8 . .
C00X C00O C00E 120.4(2) . .
C00X C00O H00O 119.8 . .
C00N C00P H00P 119.4 . .
C00W C00P C00N 121.1(2) . .
C00W C00P H00P 119.4 . .
C009 C00Q H00Q 120.3 . .
C009 C00Q C00W 119.5(2) . .
C00W C00Q H00Q 120.3 . .
O004 C00R C00M 134.1(2) . .
O004 C00R C00S 135.5(2) . .
C00M C00R C00S 90.43(19) . .
N007 C00S C00R 132.6(2) . .
N007 C00S C00Y 137.5(2) . .
C00R C00S C00Y 89.80(19) . .
C00H C00T H00T 120.3 . .
C00H C00T C00Z 119.3(2) . .
C00Z C00T H00T 120.3 . .
C00K C00U H00U 119.6 . .
C00K C00U C00X 120.8(2) . .
C00X C00U H00U 119.6 . .
C00H C00V H00V 120.2 . .
C00H C00V C010 119.6(2) . .
C010 C00V H00V 120.2 . .
C00P C00W C00Q 120.1(2) . .
C00P C00W H00W 120.0 . .
C00Q C00W H00W 120.0 . .
C00O C00X C00U 119.7(2) . .
C00O C00X H00X 120.2 . .
C00U C00X H00X 120.2 . .
O006 C00Y C00M 133.7(2) . .
O006 C00Y C00S 136.6(2) . .
C00M C00Y C00S 89.69(19) . .
C00T C00Z H00Z 120.0 . .
C011 C00Z C00T 120.1(3) . .
C011 C00Z H00Z 120.0 . .
C00V C010 H010 120.1 . .
C011 C010 C00V 119.9(3) . .
C011 C010 H010 120.1 . .
C00Z C011 H011 119.8 . .
C010 C011 C00Z 120.5(3) . .
C010 C011 H011 119.8 . .
C1 Cl1 C1 56.4(7) . 3_655
Cl1 C1 Cl1 123.6(7) . 3_655
Cl1 C1 C1 67.8(6) . 3_655
C1 C1 Cl1 55.7(6) 3_655 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O002 H002 0.8200 .
O002 C00A 1.345(3) .
O003 H003 0.8200 .
O003 C00G 1.354(3) .
O004 C00R 1.238(3) .
N005 C008 1.423(3) .
N005 C00C 1.367(3) .
N005 C00L 1.479(3) .
O006 C00Y 1.229(3) .
N007 C00H 1.441(3) .
N007 C00J 1.435(3) .
N007 C00S 1.340(3) .
C008 C009 1.398(3) .
C008 C00N 1.386(3) .
C009 C00B 1.507(3) .
C009 C00Q 1.380(3) .
C00A C00D 1.441(3) .
C00A C00I 1.372(3) .
C00B H00A 0.9700 .
C00B H00B 0.9700 .
C00B C00L 1.529(3) .
C00C C00F 1.409(3) .
C00C C00I 1.409(3) .
C00D C00G 1.443(3) .
C00D C00M 1.407(3) .
C00E H00E 0.9300 .
C00E C00J 1.394(3) .
C00E C00O 1.388(3) .
C00F H00F 0.9300 .
C00F C00G 1.368(3) .
C00H C00T 1.382(3) .
C00H C00V 1.385(3) .
C00I H00I 0.9300 .
C00J C00K 1.388(4) .
C00K H00K 0.9300 .
C00K C00U 1.382(4) .
C00L H00C 0.9700 .
C00L H00D 0.9700 .
C00M C00R 1.456(3) .
C00M C00Y 1.467(3) .
C00N H00N 0.9300 .
C00N C00P 1.394(3) .
C00O H00O 0.9300 .
C00O C00X 1.383(4) .
C00P H00P 0.9300 .
C00P C00W 1.387(4) .
C00Q H00Q 0.9300 .
C00Q C00W 1.396(4) .
C00R C00S 1.460(3) .
C00S C00Y 1.468(3) .
C00T H00T 0.9300 .
C00T C00Z 1.387(4) .
C00U H00U 0.9300 .
C00U C00X 1.385(4) .
C00V H00V 0.9300 .
C00V C010 1.386(4) .
C00W H00W 0.9300 .
C00X H00X 0.9300 .
C00Z H00Z 0.9300 .
C00Z C011 1.381(4) .
C010 H010 0.9300 .
C010 C011 1.377(4) .
C011 H011 0.9300 .
Cl1 C1 1.573(9) .
Cl1 C1 1.762(11) 3_655
C1 Cl1 1.762(11) 3_655
C1 C1 1.59(2) 3_655
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_4
O002 C00A C00D C00G 179.5(2) . .
O002 C00A C00D C00M -3.4(4) . .
O002 C00A C00I C00C -177.6(2) . .
O004 C00R C00S N007 5.6(5) . .
O004 C00R C00S C00Y -178.1(3) . .
N005 C008 C009 C00B -1.5(3) . .
N005 C008 C009 C00Q 177.7(2) . .
N005 C008 C00N C00P -179.2(2) . .
N005 C00C C00F C00G -177.8(2) . .
N005 C00C C00I C00A 176.9(2) . .
N007 C00H C00T C00Z 177.4(2) . .
N007 C00H C00V C010 -178.3(2) . .
N007 C00J C00K C00U -179.2(2) . .
N007 C00S C00Y O006 -4.8(6) . .
N007 C00S C00Y C00M 173.8(3) . .
C008 N005 C00C C00F 11.2(4) . .
C008 N005 C00C C00I -168.2(2) . .
C008 N005 C00L C00B -20.5(3) . .
C008 C009 C00B C00L -10.9(3) . .
C008 C009 C00Q C00W 2.1(4) . .
C008 C00N C00P C00W -0.7(4) . .
C009 C008 C00N C00P 5.1(4) . .
C009 C00B C00L N005 18.5(3) . .
C009 C00Q C00W C00P 2.3(4) . .
C00A C00D C00G O003 176.8(2) . .
C00A C00D C00G C00F -1.4(3) . .
C00A C00D C00M C00R 178.4(3) . .
C00A C00D C00M C00Y -6.0(4) . .
C00B C009 C00Q C00W -178.9(2) . .
C00C N005 C008 C009 -160.0(2) . .
C00C N005 C008 C00N 23.9(4) . .
C00C N005 C00L C00B 154.0(2) . .
C00C C00F C00G O003 -177.9(2) . .
C00C C00F C00G C00D 0.4(4) . .
C00D C00A C00I C00C 1.4(4) . .
C00D C00M C00R O004 -5.1(5) . .
C00D C00M C00R C00S 174.7(3) . .
C00D C00M C00Y O006 4.0(6) . .
C00D C00M C00Y C00S -174.7(3) . .
C00E C00J C00K C00U 0.0(4) . .
C00E C00O C00X C00U 0.4(4) . .
C00F C00C C00I C00A -2.5(3) . .
C00G C00D C00M C00R -4.6(4) . .
C00G C00D C00M C00Y 170.9(3) . .
C00H N007 C00J C00E -148.1(2) . .
C00H N007 C00J C00K 31.1(3) . .
C00H N007 C00S C00R 10.3(4) . .
C00H N007 C00S C00Y -164.3(3) . .
C00H C00T C00Z C011 1.6(4) . .
C00H C00V C010 C011 0.4(4) . .
C00I C00A C00D C00G 0.5(3) . .
C00I C00A C00D C00M 177.6(2) . .
C00I C00C C00F C00G 1.6(4) . .
C00J N007 C00H C00T 56.9(3) . .
C00J N007 C00H C00V -124.0(2) . .
C00J N007 C00S C00R -171.2(2) . .
C00J N007 C00S C00Y 14.2(5) . .
C00J C00E C00O C00X -1.7(4) . .
C00J C00K C00U C00X -1.3(4) . .
C00K C00U C00X C00O 1.1(4) . .
C00L N005 C008 C009 14.1(3) . .
C00L N005 C008 C00N -162.0(2) . .
C00L N005 C00C C00F -162.2(2) . .
C00L N005 C00C C00I 18.4(3) . .
C00M C00D C00G O003 -0.4(4) . .
C00M C00D C00G C00F -178.6(2) . .
C00M C00R C00S N007 -174.1(3) . .
C00M C00R C00S C00Y 2.2(2) . .
C00N C008 C009 C00B 174.9(2) . .
C00N C008 C009 C00Q -5.9(4) . .
C00N C00P C00W C00Q -3.0(4) . .
C00O C00E C00J N007 -179.4(2) . .
C00O C00E C00J C00K 1.5(3) . .
C00Q C009 C00B C00L 170.0(3) . .
C00R C00M C00Y O006 -179.1(3) . .
C00R C00M C00Y C00S 2.2(2) . .
C00R C00S C00Y O006 179.2(4) . .
C00R C00S C00Y C00M -2.2(2) . .
C00S N007 C00H C00T -124.5(3) . .
C00S N007 C00H C00V 54.6(3) . .
C00S N007 C00J C00E 33.5(3) . .
C00S N007 C00J C00K -147.4(2) . .
C00T C00H C00V C010 0.8(4) . .
C00T C00Z C011 C010 -0.5(5) . .
C00V C00H C00T C00Z -1.7(4) . .
C00V C010 C011 C00Z -0.5(5) . .
C00Y C00M C00R O004 178.1(3) . .
C00Y C00M C00R C00S -2.2(2) . .
C1 Cl1 C1 Cl1 0.000(1) 3_655 3_655
