#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:49:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202627.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_7202627
loop_
_publ_author_name
'Lim, Young-Kwan'
'Jiang, Xuan'
'Bollinger, John C.'
'Lee, Dongwhan'
_publ_section_title
;
 Molecular engineering of two-dimensional ?-conjugation: expected and
 unexpected photophysical consequences of a simple particle-in-a-box
 approach
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1969
_journal_paper_doi               10.1039/b617353e
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C87 H69 N3 O9, 2.5 C4 H8 O2, 1.35 C5 H12'
_chemical_formula_sum            'C103.75 H105.25 N3 O14'
_chemical_formula_weight         1618.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.337(8)
_cell_length_b                   37.60(2)
_cell_length_c                   14.259(8)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.44
_cell_volume                     9829(9)
_computing_cell_refinement       'SAINT 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT 6.45'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
' 0.30 degree frames measured for 20.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1624
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            86076
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  1210
_diffrn_standards_number         51
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Data were corrected for absorption, interframe scaling differences, and other
systematic errors via program SADABS 2006/1 (Sheldrick, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3443
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001Fc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8752
_refine_ls_number_restraints     1411
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[σ²(Fo²)+(0.13Fo²)²]⁻¹
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2539
_reflns_number_gt                4092
_reflns_number_total             8752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b617353e.txt
_cod_data_source_block           06123
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9828(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7202627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3662(3) 0.15929(15) 0.1926(4) 0.0639(16) Uani 0.50 1 d PU A -1
C2 C 0.4277(7) 0.1704(4) 0.2214(11) 0.041(3) Uani 0.50 1 d PU A -1
C3 C 0.4414(9) 0.2078(3) 0.2275(12) 0.038(3) Uani 0.50 1 d PU A -1
C4 C 0.3895(5) 0.2339(2) 0.2021(5) 0.0394(16) Uani 0.50 1 d PU A -1
H4A H 0.4014 0.2583 0.2105 0.047 Uiso 0.50 1 calc PR A -1
N5 N 0.3236(5) 0.2250(2) 0.1662(6) 0.0432(19) Uani 0.50 1 d PU A -1
H5A H 0.3107 0.2025 0.1626 0.052 Uiso 0.50 1 calc PR A -1
C6 C 0.2736(2) 0.25239(10) 0.1332(2) 0.0481(9) Uani 1 1 d U . .
C7 C 0.2044(2) 0.23745(9) 0.1348(2) 0.0470(9) Uani 1 1 d U A .
C8 C 0.1918(2) 0.20252(10) 0.1724(3) 0.0532(10) Uani 1 1 d U . .
C9 C 0.1804(2) 0.17397(10) 0.2059(3) 0.0548(10) Uani 1 1 d DU A .
C10A C 0.1644(3) 0.13913(11) 0.2482(4) 0.0781(13) Uani 0.718(10) 1 d PDU A 1
O11A O 0.2278(3) 0.11711(15) 0.2438(5) 0.0641(16) Uani 0.718(10) 1 d PDU A 1
C12A C 0.1042(4) 0.12101(19) 0.1808(7) 0.102(3) Uani 0.718(10) 1 d PDU A 1
H12A H 0.1156 0.1260 0.1152 0.153 Uiso 0.718(10) 1 calc PR A 1
H12B H 0.0560 0.1307 0.1948 0.153 Uiso 0.718(10) 1 calc PR A 1
H12C H 0.1041 0.0952 0.1911 0.153 Uiso 0.718(10) 1 calc PR A 1
C13A C 0.1350(6) 0.1423(2) 0.3410(6) 0.099(3) Uani 0.718(10) 1 d PDU A 1
H13A H 0.1712 0.1536 0.3829 0.149 Uiso 0.718(10) 1 calc PR A 1
H13B H 0.1231 0.1187 0.3650 0.149 Uiso 0.718(10) 1 calc PR A 1
H13C H 0.0907 0.1569 0.3382 0.149 Uiso 0.718(10) 1 calc PR A 1
C10B C 0.1644(3) 0.13913(11) 0.2482(4) 0.0781(13) Uani 0.282(10) 1 d PDU A 2
O11B O 0.2069(13) 0.1105(5) 0.2187(17) 0.127(8) Uani 0.282(10) 1 d PDU A 2
C12B C 0.0847(8) 0.1310(6) 0.2685(18) 0.115(7) Uani 0.282(10) 1 d PDU A 2
H12D H 0.0810 0.1071 0.2956 0.172 Uiso 0.282(10) 1 calc PR A 2
H12E H 0.0559 0.1321 0.2100 0.172 Uiso 0.282(10) 1 calc PR A 2
H12F H 0.0661 0.1485 0.3129 0.172 Uiso 0.282(10) 1 calc PR A 2
C13B C 0.1919(11) 0.1468(4) 0.3546(9) 0.071(4) Uani 0.282(10) 1 d PDU A 2
H13D H 0.1862 0.1252 0.3923 0.107 Uiso 0.282(10) 1 calc PR A 2
H13E H 0.1627 0.1660 0.3812 0.107 Uiso 0.282(10) 1 calc PR A 2
H13F H 0.2433 0.1538 0.3547 0.107 Uiso 0.282(10) 1 calc PR A 2
C14 C 0.1454(2) 0.25703(9) 0.1015(2) 0.0435(9) Uani 1 1 d U . .
H14A H 0.0981 0.2467 0.1014 0.052 Uiso 1 1 calc R A .
C15 C 0.15411(19) 0.29143(9) 0.0683(2) 0.0415(8) Uani 1 1 d U A .
C16 C 0.0937(2) 0.31269(10) 0.0392(3) 0.0498(9) Uani 1 1 d U . .
C17 C 0.0471(2) 0.33335(10) 0.0172(3) 0.0518(10) Uani 1 1 d U A .
C18 C -0.0037(2) 0.35983(11) -0.0048(3) 0.0550(10) Uani 1 1 d U . .
C19 C -0.0428(2) 0.38419(10) -0.0241(3) 0.0550(10) Uani 1 1 d U A .
C20 C -0.0867(2) 0.41483(9) -0.0476(3) 0.0470(9) Uani 1 1 d U . .
C21 C -0.1499(2) 0.41117(10) -0.1027(3) 0.0559(10) Uani 1 1 d U A .
H21A H -0.1657 0.3883 -0.1231 0.067 Uiso 1 1 calc R . .
C22 C -0.1893(2) 0.44116(10) -0.1274(3) 0.0605(11) Uani 1 1 d U . .
H22A H -0.2323 0.4389 -0.1650 0.073 Uiso 1 1 calc R A .
C23 C -0.1668(2) 0.47422(11) -0.0982(3) 0.0598(11) Uani 1 1 d U A .
H23A H -0.1942 0.4947 -0.1153 0.072 Uiso 1 1 calc R . .
C24 C -0.1041(2) 0.47757(11) -0.0439(3) 0.0583(11) Uani 1 1 d U . .
H24A H -0.0884 0.5005 -0.0239 0.070 Uiso 1 1 calc R A .
C25 C -0.0642(2) 0.44807(10) -0.0185(3) 0.0544(10) Uani 1 1 d U A .
H25A H -0.0212 0.4506 0.0190 0.065 Uiso 1 1 calc R . .
C26 C 0.2227(2) 0.30589(10) 0.0666(2) 0.0475(9) Uani 1 1 d U . .
H26A H 0.2289 0.3294 0.0436 0.057 Uiso 1 1 calc R A .
C27 C 0.2837(2) 0.28668(11) 0.0984(3) 0.0500(9) Uani 1 1 d U A .
C28 C 0.3547(2) 0.30327(11) 0.0933(3) 0.0566(10) Uani 1 1 d U . .
C29 C 0.4126(2) 0.31671(11) 0.0908(3) 0.0578(10) Uani 1 1 d DU A .
C30A C 0.4874(3) 0.33080(13) 0.0858(3) 0.0802(13) Uani 0.522(7) 1 d PDU A 1
O31A O 0.5242(3) 0.32023(13) 0.1819(4) 0.0594(19) Uani 0.522(7) 1 d PDU A 1
C32A C 0.4962(6) 0.3695(2) 0.0827(8) 0.077(3) Uani 0.522(7) 1 d PDU A 1
H32A H 0.5060 0.3785 0.1462 0.116 Uiso 0.522(7) 1 calc PR A 1
H32B H 0.4514 0.3804 0.0575 0.116 Uiso 0.522(7) 1 calc PR A 1
H32C H 0.5370 0.3755 0.0423 0.116 Uiso 0.522(7) 1 calc PR A 1
C33A C 0.5274(6) 0.3087(3) 0.0171(8) 0.082(3) Uani 0.522(7) 1 d PDU A 1
H33A H 0.5459 0.2872 0.0481 0.123 Uiso 0.522(7) 1 calc PR A 1
H33B H 0.5684 0.3224 -0.0074 0.123 Uiso 0.522(7) 1 calc PR A 1
H33C H 0.4943 0.3021 -0.0348 0.123 Uiso 0.522(7) 1 calc PR A 1
C30B C 0.4874(3) 0.33080(13) 0.0858(3) 0.0802(13) Uani 0.478(7) 1 d PDU A 2
O31B O 0.4931(4) 0.35903(19) 0.1530(6) 0.091(3) Uani 0.478(7) 1 d PDU A 2
C32B C 0.4798(6) 0.3569(4) -0.0090(9) 0.124(5) Uani 0.478(7) 1 d PDU A 2
H32D H 0.4394 0.3485 -0.0491 0.186 Uiso 0.478(7) 1 calc PR A 2
H32E H 0.5253 0.3560 -0.0440 0.186 Uiso 0.478(7) 1 calc PR A 2
H32F H 0.4704 0.3814 0.0106 0.186 Uiso 0.478(7) 1 calc PR A 2
C33B C 0.5465(7) 0.3072(4) 0.0713(11) 0.102(4) Uani 0.478(7) 1 d PDU A 2
H33D H 0.5530 0.2918 0.1263 0.153 Uiso 0.478(7) 1 calc PR A 2
H33E H 0.5912 0.3209 0.0618 0.153 Uiso 0.478(7) 1 calc PR A 2
H33F H 0.5362 0.2925 0.0158 0.153 Uiso 0.478(7) 1 calc PR A 2
O34 O 0.6033(3) 0.13635(13) 0.3098(3) 0.0440(12) Uani 0.50 1 d PU A -1
C35 C 0.5542(7) 0.1579(3) 0.2812(11) 0.037(3) Uani 0.50 1 d PU A -1
C36 C 0.4853(7) 0.14563(18) 0.2486(18) 0.040(3) Uani 0.50 1 d PU A -1
C37 C 0.4679(4) 0.11032(18) 0.2416(5) 0.0393(16) Uani 0.50 1 d PU A -1
H37A H 0.4199 0.1039 0.2217 0.047 Uiso 0.50 1 calc PR A -1
N38 N 0.5154(5) 0.08465(13) 0.2615(8) 0.038(2) Uani 0.50 1 d PU A -1
H38A H 0.5590 0.0908 0.2829 0.046 Uiso 0.50 1 calc PR A -1
C39 C 0.5000 0.04724(12) 0.2500 0.0441(12) Uani 1 2 d SU . .
C40 C 0.4466(2) 0.02873(9) 0.1986(2) 0.0425(8) Uani 1 1 d U A .
C41 C 0.3929(2) 0.04651(9) 0.1418(3) 0.0451(9) Uani 1 1 d U . .
C42 C 0.3503(2) 0.06153(9) 0.0912(3) 0.0483(9) Uani 1 1 d DU A .
C43 C 0.3014(2) 0.08095(9) 0.0262(3) 0.0540(10) Uani 1 1 d DU . .
O44 O 0.28632(14) 0.11563(6) 0.0656(2) 0.0626(8) Uani 1 1 d DU A .
H44 H 0.3246 0.1239 0.0904 0.094 Uiso 1 1 calc R . .
C45 C 0.2278(2) 0.06241(12) 0.0186(4) 0.0818(14) Uani 1 1 d DU A .
H45A H 0.2063 0.0608 0.0809 0.123 Uiso 1 1 calc R . .
H45B H 0.2343 0.0384 -0.0068 0.123 Uiso 1 1 calc R . .
H45C H 0.1952 0.0760 -0.0233 0.123 Uiso 1 1 calc R . .
C46 C 0.3371(3) 0.08542(12) -0.0670(3) 0.0721(13) Uani 1 1 d DU A .
H46A H 0.3840 0.0975 -0.0580 0.108 Uiso 1 1 calc R . .
H46B H 0.3054 0.0996 -0.1085 0.108 Uiso 1 1 calc R . .
H46C H 0.3451 0.0620 -0.0951 0.108 Uiso 1 1 calc R . .
C47 C 0.4467(2) -0.00837(9) 0.2015(2) 0.0449(9) Uani 1 1 d U . .
H47A H 0.4091 -0.0211 0.1693 0.054 Uiso 1 1 calc R A .
C48 C 0.5000 -0.02693(12) 0.2500 0.0443(12) Uani 1 2 d SU . .
C49 C 0.5000 -0.06512(14) 0.2500 0.0517(14) Uani 1 2 d SU . .
C50 C 0.5000 -0.09709(14) 0.2500 0.0512(13) Uani 1 2 d SU A .
C51 C 0.5000 -0.13337(13) 0.2500 0.0531(14) Uani 1 2 d SU . .
C52 C 0.5000 -0.16535(14) 0.2500 0.0540(14) Uani 1 2 d SU A .
C53 C 0.5000 -0.20388(12) 0.2500 0.0451(12) Uani 1 2 d SU . .
C54 C 0.5488(2) -0.22219(9) 0.3082(3) 0.0494(9) Uani 1 1 d U A .
H54A H 0.5819 -0.2096 0.3480 0.059 Uiso 1 1 calc R . .
C55 C 0.5484(2) -0.25918(9) 0.3075(3) 0.0513(10) Uani 1 1 d U . .
H55A H 0.5817 -0.2719 0.3467 0.062 Uiso 1 1 calc R A .
C56 C 0.5000 -0.27741(14) 0.2500 0.0543(14) Uani 1 2 d SU . .
H56A H 0.5000 -0.3027 0.2500 0.065 Uiso 1 2 calc SR . .
O57 O 0.5229(2) 0.25481(11) 0.2707(4) 0.0541(14) Uani 0.50 1 d PU A -1
C58 C 0.5125(6) 0.22084(17) 0.2651(8) 0.033(2) Uani 0.50 1 d PU A -1
C59 C 0.5694(7) 0.1962(4) 0.2873(12) 0.037(3) Uani 0.50 1 d PU A -1
C60 C 0.6348(5) 0.2072(2) 0.3214(5) 0.0387(16) Uani 0.50 1 d PU A -1
H60A H 0.6688 0.1893 0.3400 0.046 Uiso 0.50 1 calc PR A -1
N61 N 0.6553(5) 0.2406(2) 0.3309(5) 0.0353(17) Uani 0.50 1 d PU . -1
H61A H 0.6237 0.2572 0.3142 0.042 Uiso 0.50 1 calc PR . -1
O62 O 0.3094(7) 0.2700(3) 0.5315(8) 0.140(4) Uani 0.50 1 d PU B -1
C63 C 0.2522(12) 0.2615(5) 0.5915(13) 0.119(5) Uani 0.50 1 d PU B -1
H63A H 0.2486 0.2355 0.6025 0.142 Uiso 0.50 1 calc PR B -1
H63B H 0.2567 0.2740 0.6524 0.142 Uiso 0.50 1 calc PR B -1
C64 C 0.1945(16) 0.2741(5) 0.5379(17) 0.142(6) Uani 0.50 1 d PU B -1
H64A H 0.1494 0.2718 0.5747 0.170 Uiso 0.50 1 calc PR B -1
H64B H 0.2024 0.2997 0.5261 0.170 Uiso 0.50 1 calc PR B -1
O65 O 0.1835(7) 0.2578(4) 0.4548(8) 0.134(4) Uani 0.50 1 d PU B -1
C66 C 0.2516(15) 0.2580(6) 0.4110(18) 0.143(6) Uani 0.50 1 d PU B -1
H66A H 0.2467 0.2441 0.3522 0.172 Uiso 0.50 1 calc PR B -1
H66B H 0.2626 0.2829 0.3932 0.172 Uiso 0.50 1 calc PR B -1
C67 C 0.3088(14) 0.2455(5) 0.4585(18) 0.130(5) Uani 0.50 1 d PU B -1
H67A H 0.3539 0.2465 0.4216 0.156 Uiso 0.50 1 calc PR B -1
H67B H 0.3008 0.2209 0.4808 0.156 Uiso 0.50 1 calc PR B -1
O68 O 0.3193(8) 0.4818(4) 0.2033(11) 0.211(6) Uani 0.463(7) 1 d PU C 1
C69 C 0.3661(13) 0.4491(6) 0.2072(18) 0.210(8) Uani 0.463(7) 1 d PU C 1
H69A H 0.3355 0.4279 0.1943 0.252 Uiso 0.463(7) 1 calc PR C 1
H69B H 0.4034 0.4505 0.1581 0.252 Uiso 0.463(7) 1 calc PR C 1
C70 C 0.4001(14) 0.4454(8) 0.293(2) 0.225(8) Uani 0.463(7) 1 d PU C 1
H70A H 0.4243 0.4681 0.3101 0.269 Uiso 0.463(7) 1 calc PR C 1
H70B H 0.4384 0.4270 0.2889 0.269 Uiso 0.463(7) 1 calc PR C 1
O71 O 0.3490(12) 0.4353(6) 0.3713(15) 0.260(8) Uani 0.463(7) 1 d PU C 1
C72 C 0.3122(16) 0.4697(7) 0.379(2) 0.241(9) Uani 0.463(7) 1 d PU C 1
H72A H 0.2771 0.4693 0.4308 0.289 Uiso 0.463(7) 1 calc PR C 1
H72B H 0.3481 0.4889 0.3911 0.289 Uiso 0.463(7) 1 calc PR C 1
C73 C 0.2754(14) 0.4752(7) 0.292(2) 0.222(8) Uani 0.463(7) 1 d PU C 1
H73A H 0.2423 0.4957 0.2997 0.266 Uiso 0.463(7) 1 calc PR C 1
H73B H 0.2442 0.4541 0.2799 0.266 Uiso 0.463(7) 1 calc PR 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'
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
O1 C2 C3 119.9(11) . . ?
O1 C2 C36 121.0(11) . . ?
C3 C2 C36 119.1(11) . . ?
C4 C3 C2 123.5(12) . . ?
C4 C3 C58 116.5(7) . . ?
C2 C3 C58 119.9(11) . . ?
N5 C4 C3 121.5(9) . . ?
N5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 N5 C6 120.3(8) . . ?
C4 N5 H5A 119.8 . . ?
C6 N5 H5A 119.8 . . ?
O34 C35 C36 121.4(8) . . ?
O34 C35 C59 118.2(12) . . ?
C36 C35 C59 120.4(11) . . ?
C37 C36 C35 123.1(9) . . ?
C37 C36 C2 115.7(9) . . ?
C35 C36 C2 121.2(7) . . ?
N38 C37 C36 122.5(7) . . ?
N38 C37 H37A 118.7 . . ?
C36 C37 H37A 118.7 . . ?
C37 N38 C39 123.9(5) . . ?
C37 N38 H38A 118.1 . . ?
C39 N38 H38A 118.1 . . ?
O57 C58 C59 121.5(9) . . ?
O57 C58 C3 118.4(8) . . ?
C59 C58 C3 120.0(7) . . ?
C60 C59 C58 121.6(11) . . ?
C60 C59 C35 119.1(11) . . ?
C58 C59 C35 119.1(11) . . ?
N61 C60 C59 125.2(9) . . ?
N61 C60 H60A 117.4 . . ?
C59 C60 H60A 117.4 . . ?
C60 N61 C6 125.2(8) . 2_655 ?
C60 N61 H61A 117.4 . . ?
C6 N61 H61A 117.4 2_655 . ?
C7 C6 C27 120.4(3) . . ?
C7 C6 N5 106.3(5) . . ?
C27 C6 N5 133.2(5) . . ?
C7 C6 N61 133.0(5) . 2_655 ?
C27 C6 N61 106.4(4) . 2_655 ?
C14 C7 C6 119.2(3) . . ?
C14 C7 C8 118.9(4) . . ?
C6 C7 C8 121.9(3) . . ?
C9 C8 C7 178.0(4) . . ?
C8 C9 C10A 178.4(4) . . ?
O11A C10A C13A 114.0(5) . . ?
O11A C10A C9 109.2(4) . . ?
C13A C10A C9 112.4(4) . . ?
O11A C10A C12A 106.2(5) . . ?
C13A C10A C12A 108.7(6) . . ?
C9 C10A C12A 105.8(5) . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C7 C14 C15 121.2(3) . . ?
C7 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C26 C15 C14 119.2(3) . . ?
C26 C15 C16 118.8(3) . . ?
C14 C15 C16 122.0(3) . . ?
C17 C16 C15 173.6(4) . . ?
C16 C17 C18 174.9(4) . . ?
C19 C18 C17 175.0(5) . . ?
C18 C19 C20 177.0(5) . . ?
C25 C20 C21 119.9(3) . . ?
C25 C20 C19 119.6(4) . . ?
C21 C20 C19 120.4(3) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C20 119.9(4) . . ?
C24 C25 H25A 120.0 . . ?
C20 C25 H25A 120.0 . . ?
C15 C26 C27 121.2(3) . . ?
C15 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C6 C27 C26 118.8(3) . . ?
C6 C27 C28 122.8(3) . . ?
C26 C27 C28 118.4(4) . . ?
C29 C28 C27 178.9(4) . . ?
C28 C29 C30A 175.5(5) . . ?
C32A C30A C29 117.5(5) . . ?
C32A C30A C33A 118.5(7) . . ?
C29 C30A C33A 107.6(6) . . ?
C32A C30A O31A 103.4(6) . . ?
C29 C30A O31A 104.7(4) . . ?
C33A C30A O31A 103.0(6) . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30A C33A H33A 109.5 . . ?
C30A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C40 C39 C40 120.3(4) 2_655 . ?
C40 C39 N38 107.0(3) 2_655 . ?
C40 C39 N38 132.7(3) . . ?
C40 C39 N38 132.7(3) 2_655 2_655 ?
C40 C39 N38 107.0(3) . 2_655 ?
C47 C40 C39 118.8(3) . . ?
C47 C40 C41 119.0(3) . . ?
C39 C40 C41 122.2(3) . . ?
C42 C41 C40 177.0(4) . . ?
C41 C42 C43 176.7(4) . . ?
O44 C43 C42 108.7(3) . . ?
O44 C43 C46 109.4(3) . . ?
C42 C43 C46 110.0(3) . . ?
O44 C43 C45 105.4(3) . . ?
C42 C43 C45 110.3(3) . . ?
C46 C43 C45 112.9(4) . . ?
C43 O44 H44 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C40 121.5(4) . . ?
C48 C47 H47A 119.3 . . ?
C40 C47 H47A 119.3 . . ?
C47 C48 C47 119.1(4) 2_655 . ?
C47 C48 C49 120.5(2) 2_655 . ?
C47 C48 C49 120.5(2) . . ?
C50 C49 C48 180.000(1) . . ?
C49 C50 C51 180.000(1) . . ?
C52 C51 C50 180.000(1) . . ?
C51 C52 C53 180.000(1) . . ?
C54 C53 C54 120.7(4) 2_655 . ?
C54 C53 C52 119.7(2) 2_655 . ?
C54 C53 C52 119.7(2) . . ?
C53 C54 C55 119.2(4) . . ?
C53 C54 H54A 120.4 . . ?
C55 C54 H54A 120.4 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C55 C56 C55 120.4(5) . 2_655 ?
C55 C56 H56A 119.8 . . ?
C55 C56 H56A 119.8 2_655 . ?
C67 O62 C63 108.1(13) . . ?
C64 C63 O62 99.1(19) . . ?
C64 C63 H63A 112.0 . . ?
O62 C63 H63A 112.0 . . ?
C64 C63 H63B 112.0 . . ?
O62 C63 H63B 112.0 . . ?
H63A C63 H63B 109.6 . . ?
O65 C64 C63 115.7(18) . . ?
O65 C64 H64A 108.4 . . ?
C63 C64 H64A 108.4 . . ?
O65 C64 H64B 108.4 . . ?
C63 C64 H64B 108.4 . . ?
H64A C64 H64B 107.4 . . ?
C64 O65 C66 105.6(18) . . ?
C67 C66 O65 118(2) . . ?
C67 C66 H66A 107.8 . . ?
O65 C66 H66A 107.8 . . ?
C67 C66 H66B 107.8 . . ?
O65 C66 H66B 107.8 . . ?
H66A C66 H66B 107.1 . . ?
C66 C67 O62 98.2(19) . . ?
C66 C67 H67A 112.1 . . ?
O62 C67 H67A 112.1 . . ?
C66 C67 H67B 112.1 . . ?
O62 C67 H67B 112.1 . . ?
H67A C67 H67B 109.8 . . ?
C69 O68 C73 98.3(18) . . ?
C70 C69 O68 111(2) . . ?
C70 C69 H69A 109.3 . . ?
O68 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
O68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C69 C70 O71 114(2) . . ?
C69 C70 H70A 108.8 . . ?
O71 C70 H70A 108.8 . . ?
C69 C70 H70B 108.8 . . ?
O71 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C72 O71 C70 97(2) . . ?
C73 C72 O71 106(2) . . ?
C73 C72 H72A 110.5 . . ?
O71 C72 H72A 110.5 . . ?
C73 C72 H72B 110.5 . . ?
O71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C72 C73 O68 120(2) . . ?
C72 C73 H73A 107.4 . . ?
O68 C73 H73A 107.4 . . ?
C72 C73 H73B 107.4 . . ?
O68 C73 H73B 107.4 . . ?
H73A C73 H73B 106.9 . . ?
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 C2 1.263(13) . ?
C2 C3 1.431(15) . ?
C2 C36 1.455(13) . ?
C3 C4 1.409(16) . ?
C3 C58 1.484(17) . ?
C4 N5 1.345(11) . ?
C4 H4A 0.9500 . ?
N5 C6 1.450(10) . ?
N5 H5A 0.8800 . ?
O34 C35 1.272(13) . ?
C35 C36 1.414(17) . ?
C35 C59 1.471(15) . ?
C36 C37 1.369(9) . ?
C37 N38 1.328(8) . ?
C37 H37A 0.9500 . ?
N38 C39 1.443(7) . ?
N38 H38A 0.8800 . ?
O57 C58 1.293(7) . ?
C58 C59 1.425(13) . ?
C59 C60 1.349(16) . ?
C60 N61 1.320(11) . ?
C60 H60A 0.9500 . ?
N61 C6 1.459(9) 2_655 ?
N61 H61A 0.8800 . ?
C6 C7 1.390(5) . ?
C6 C27 1.395(5) . ?
C6 N61 1.459(9) 2_655 ?
C7 C14 1.384(5) . ?
C7 C8 1.439(5) . ?
C8 C9 1.195(5) . ?
C9 C10A 1.474(5) . ?
C10A O11A 1.429(6) . ?
C10A C13A 1.444(8) . ?
C10A C12A 1.602(8) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 C15 1.388(5) . ?
C14 H14A 0.9500 . ?
C15 C26 1.370(5) . ?
C15 C16 1.420(5) . ?
C16 C17 1.194(5) . ?
C17 C18 1.395(5) . ?
C18 C19 1.191(5) . ?
C19 C20 1.441(5) . ?
C20 C25 1.377(5) . ?
C20 C21 1.396(5) . ?
C21 C22 1.381(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.372(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.374(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.399(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.447(6) . ?
C28 C29 1.177(5) . ?
C29 C30A 1.473(6) . ?
C30A C32A 1.465(9) . ?
C30A C33A 1.489(9) . ?
C30A O31A 1.567(7) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C39 C40 1.397(4) 2_655 ?
C39 C40 1.397(4) . ?
C39 N38 1.443(7) 2_655 ?
C40 C47 1.396(5) . ?
C40 C41 1.430(5) . ?
C41 C42 1.195(5) . ?
C42 C43 1.470(5) . ?
C43 O44 1.448(4) . ?
C43 C46 1.502(6) . ?
C43 C45 1.521(5) . ?
O44 H44 0.8400 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.376(4) . ?
C47 H47A 0.9500 . ?
C48 C47 1.376(4) 2_655 ?
C48 C49 1.436(7) . ?
C49 C50 1.202(7) . ?
C50 C51 1.364(7) . ?
C51 C52 1.202(7) . ?
C52 C53 1.449(7) . ?
C53 C54 1.391(4) 2_655 ?
C53 C54 1.391(4) . ?
C54 C55 1.391(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.379(5) . ?
C55 H55A 0.9500 . ?
C56 C55 1.379(5) 2_655 ?
C56 H56A 0.9500 . ?
O62 C67 1.39(2) . ?
O62 C63 1.40(2) . ?
C63 C64 1.38(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O65 1.35(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O65 C66 1.41(3) . ?
C66 C67 1.32(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
O68 C69 1.50(2) . ?
O68 C73 1.53(3) . ?
C69 C70 1.37(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O71 1.51(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O71 C72 1.46(3) . ?
C72 C73 1.42(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
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 C2 C3 C4 -1(3) . . . . ?
C36 C2 C3 C4 179.4(17) . . . . ?
O1 C2 C3 C58 177.5(14) . . . . ?
C36 C2 C3 C58 -3(3) . . . . ?
C2 C3 C4 N5 -3(2) . . . . ?
C58 C3 C4 N5 179.1(11) . . . . ?
C3 C4 N5 C6 -174.8(11) . . . . ?
O34 C35 C36 C37 -3(3) . . . . ?
C59 C35 C36 C37 -179.8(18) . . . . ?
O34 C35 C36 C2 176.2(13) . . . . ?
C59 C35 C36 C2 -1(3) . . . . ?
O1 C2 C36 C37 -1(3) . . . . ?
C3 C2 C36 C37 179.4(17) . . . . ?
O1 C2 C36 C35 -179.8(15) . . . . ?
C3 C2 C36 C35 0(3) . . . . ?
C35 C36 C37 N38 -3(3) . . . . ?
C2 C36 C37 N38 178.1(14) . . . . ?
C36 C37 N38 C39 -176.5(16) . . . . ?
C4 C3 C58 O57 -1(2) . . . . ?
C2 C3 C58 O57 -179.3(14) . . . . ?
C4 C3 C58 C59 -176.3(9) . . . . ?
C2 C3 C58 C59 5(3) . . . . ?
O57 C58 C59 C60 5(2) . . . . ?
C3 C58 C59 C60 179.8(8) . . . . ?
O57 C58 C59 C35 179.0(13) . . . . ?
C3 C58 C59 C35 -6(3) . . . . ?
O34 C35 C59 C60 1(2) . . . . ?
C36 C35 C59 C60 178.0(18) . . . . ?
O34 C35 C59 C58 -173.3(14) . . . . ?
C36 C35 C59 C58 4(3) . . . . ?
C58 C59 C60 N61 -6(2) . . . . ?
C35 C59 C60 N61 -179.8(11) . . . . ?
C59 C60 N61 C6 -179.3(11) . . . 2_655 ?
C4 N5 C6 C7 -157.8(7) . . . . ?
C4 N5 C6 C27 26.6(11) . . . . ?
C4 N5 C6 N61 7.0(8) . . . 2_655 ?
C27 C6 C7 C14 -0.1(5) . . . . ?
N5 C6 C7 C14 -176.3(4) . . . . ?
N61 C6 C7 C14 174.0(5) 2_655 . . . ?
C27 C6 C7 C8 -178.4(3) . . . . ?
N5 C6 C7 C8 5.4(6) . . . . ?
N61 C6 C7 C8 -4.3(7) 2_655 . . . ?
C6 C7 C14 C15 -1.2(5) . . . . ?
C8 C7 C14 C15 177.2(3) . . . . ?
C7 C14 C15 C26 1.4(5) . . . . ?
C7 C14 C15 C16 -176.1(3) . . . . ?
C25 C20 C21 C22 -0.1(6) . . . . ?
C19 C20 C21 C22 -177.3(4) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C23 C24 C25 C20 0.2(6) . . . . ?
C21 C20 C25 C24 0.0(6) . . . . ?
C19 C20 C25 C24 177.2(4) . . . . ?
C14 C15 C26 C27 -0.4(5) . . . . ?
C16 C15 C26 C27 177.2(3) . . . . ?
C7 C6 C27 C26 1.1(5) . . . . ?
N5 C6 C27 C26 176.1(5) . . . . ?
N61 C6 C27 C26 -174.4(4) 2_655 . . . ?
C7 C6 C27 C28 -178.7(4) . . . . ?
N5 C6 C27 C28 -3.7(8) . . . . ?
N61 C6 C27 C28 5.8(6) 2_655 . . . ?
C15 C26 C27 C6 -0.8(5) . . . . ?
C15 C26 C27 C28 179.0(3) . . . . ?
C37 N38 C39 C40 -163.7(10) . . . 2_655 ?
C37 N38 C39 C40 18.2(16) . . . . ?
C37 N38 C39 N38 10.0(14) . . . 2_655 ?
C40 C39 C40 C47 1.5(2) 2_655 . . . ?
N38 C39 C40 C47 179.4(8) . . . . ?
N38 C39 C40 C47 -176.9(6) 2_655 . . . ?
C40 C39 C40 C41 -177.2(4) 2_655 . . . ?
N38 C39 C40 C41 0.7(9) . . . . ?
N38 C39 C40 C41 4.4(7) 2_655 . . . ?
C39 C40 C47 C48 -3.1(5) . . . . ?
C41 C40 C47 C48 175.6(3) . . . . ?
C40 C47 C48 C47 1.6(2) . . . 2_655 ?
C40 C47 C48 C49 -178.4(2) . . . . ?
C54 C53 C54 C55 0.2(2) 2_655 . . . ?
C52 C53 C54 C55 -179.8(2) . . . . ?
C53 C54 C55 C56 -0.4(5) . . . . ?
C54 C55 C56 C55 0.2(2) . . . 2_655 ?
C67 O62 C63 C64 -76(2) . . . . ?
O62 C63 C64 O65 63(2) . . . . ?
C63 C64 O65 C66 -51(3) . . . . ?
C64 O65 C66 C67 52(3) . . . . ?
O65 C66 C67 O62 -63(2) . . . . ?
C63 O62 C67 C66 75(2) . . . . ?
C73 O68 C69 C70 -52(3) . . . . ?
O68 C69 C70 O71 71(3) . . . . ?
C69 C70 O71 C72 -72(3) . . . . ?
C70 O71 C72 C73 64(3) . . . . ?
O71 C72 C73 O68 -68(3) . . . . ?
C69 O68 C73 C72 55(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.016 340.8 51.6
2 0.500 0.500 -0.068 340.8 51.6
3 0.768 0.364 0.173 106.6 28.7
4 0.268 0.864 0.173 106.6 28.7
5 0.232 0.364 0.327 106.5 28.7
6 0.732 0.864 0.327 106.5 28.7
7 0.268 0.136 0.673 106.6 28.7
8 0.768 0.636 0.673 106.6 28.7
9 0.732 0.136 0.827 106.5 28.7
10 0.232 0.636 0.827 106.5 28.7
