#------------------------------------------------------------------------------
#$Date: 2018-01-21 02:23:00 +0200 (Sun, 21 Jan 2018) $
#$Revision: 205441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/02/8000265.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_8000265
loop_
_publ_author_name
'Zhou, Jiadong'
'Zhang, Wenqiang'
'Jiang, Xiao-Fang'
'Wang, Cong'
'Zhou, Xuehong'
'Xu, Biao'
'Liu, Linlin'
'Xie, Zengqi'
'Ma, Yuguang'
_publ_section_title
;
 Magic-Angle Stacking and Strong Intermolecular π-π Interaction in a
 Perylene Bisimide Crystal: An Approach for Efficient Near-Infrared (NIR)
 Emission and High Electron Mobility.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              596
_journal_page_last               600
_journal_paper_doi               10.1021/acs.jpclett.7b03251
_journal_year                    2018
_chemical_formula_moiety         '2(C20 H13 N O3)'
_chemical_formula_sum            'C40 H26 N2 O6'
_chemical_formula_weight         630.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                96.309(4)
_cell_angle_beta                 92.989(4)
_cell_angle_gamma                90.443(4)
_cell_formula_units_Z            2
_cell_length_a                   4.5671(2)
_cell_length_b                   17.5924(9)
_cell_length_c                   18.2091(9)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    300.5(5)
_cell_measurement_theta_max      71.9950
_cell_measurement_theta_min      5.0820
_cell_volume                     1452.06(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.5(5)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     56.00  82.00   0.50    2.00    --    0.00  38.00 -30.00   52
  2  ω    -33.00  13.00   0.50    2.00    --    0.00 -72.00 120.00   92
  3  ω    -12.00  45.00   0.50    2.00    --    0.00  38.00 -30.00  114
  4  ω    -87.00  -7.00   0.50    2.00    --    0.00 -38.00   0.00  160
  5  ω    -85.00 -60.00   0.50    2.00    --    0.00 -72.00 120.00   50
  6  ω   -112.00 -12.00   0.50    8.00    --  -98.80  57.00  30.00  200
  7  ω    -35.00 -10.00   0.50    8.00    --  -98.80  72.00-180.00   50
  8  ω   -108.00 -65.00   0.50    8.00    --  -98.80  38.00-180.00   86
  9  ω   -101.00 -60.00   0.50    8.00    --  -98.80  72.00  90.00   82
 10  ω   -113.00 -38.00   0.50    8.00    --  -98.80  72.00 150.00  150
 11  ω   -109.00 -56.00   0.50    8.00    --  -98.80  57.00 -90.00  106
 12  ω    -50.00 -12.00   0.50    8.00    --  -98.80  57.00 -90.00   76
 13  ω   -187.00 -85.00   0.50    8.00    --  -98.80 -19.00  30.00  204
 14  ω    -89.00 -54.00   0.50    8.00    --  -98.80  72.00 120.00   70
 15  ω   -107.00 -43.00   0.50    8.00    --  -98.80  72.00 -90.00  128
 16  ω   -188.00-128.00   0.50    8.00    --  -98.80 -19.00  90.00  120
 17  ω   -150.00-124.00   0.50    8.00    --  -98.80 -19.00 150.00   52
 18  ω   -188.00-162.00   0.50    8.00    --  -98.80 -19.00 150.00   52
 19  ω    -95.00 -69.00   0.50    8.00    --  -98.80  72.00  30.00   52
 20  ω    -58.00 -11.00   0.50    8.00    --  -98.80  38.00-180.00   94
 21  ω    -52.00 -27.00   0.50    8.00    --  -98.80  72.00 -30.00   50
 22  ω    -34.00  -9.00   0.50    8.00    --  -98.80  72.00  90.00   50
 23  ω   -188.00 -90.00   0.50    8.00    --  -98.80 -19.00 -30.00  196
 24  ω    -95.00 -40.00   0.50    8.00    --  -98.80  72.00   0.00  110
 25  ω    -97.00 -45.00   0.50    8.00    --  -98.80  72.00  60.00  104
 26  ω   -108.00 -72.00   0.50    8.00    --  -98.80  72.00-120.00   72
 27  ω   -105.00 -79.00   0.50    8.00    --  -98.80  72.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0925571000
_diffrn_orient_matrix_UB_12      0.0765817000
_diffrn_orient_matrix_UB_13      0.0410675000
_diffrn_orient_matrix_UB_21      0.1119083000
_diffrn_orient_matrix_UB_22      0.0426552000
_diffrn_orient_matrix_UB_23      -0.0627494000
_diffrn_orient_matrix_UB_31      -0.3049956000
_diffrn_orient_matrix_UB_32      -0.0089124000
_diffrn_orient_matrix_UB_33      -0.0405209000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12421
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.445
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0484
_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)+(0.0679P)²+0.0949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3014
_reflns_number_total             5104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz7b03251_si_002.cif
_cod_data_source_block           po
_cod_database_code               8000265
_shelx_shelxl_version_number     2016/6
_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 97.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C017(H01D,H01E)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00S(H00S), C00W(H00W),
 C00X(H00X), C010(H010), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C018(H018), C019(H019), C01A(H01F)
2.c Idealised Me refined as rotating group:
 C01B(H01G,H01H,H01I), C01C(H01A,H01B,H01C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.628
_oxdiff_exptl_absorpt_empirical_full_min 0.693
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
O001 O 0.9159(4) 0.62284(11) 0.74119(10) 0.0724(5) Uani 1 1 d .
O002 O 0.7599(4) 0.78826(11) 0.56924(10) 0.0732(5) Uani 1 1 d .
N003 N 0.8375(4) 0.70594(12) 0.65552(11) 0.0566(5) Uani 1 1 d .
O004 O 1.3295(4) 0.36536(13) 0.76870(11) 0.0845(6) Uani 1 1 d .
O005 O 0.7436(5) 0.06269(13) 0.55362(13) 0.0920(7) Uani 1 1 d .
O006 O 1.0694(5) 0.19099(14) 0.92056(12) 0.0921(7) Uani 1 1 d .
O007 O 0.4467(6) 0.93985(14) 0.92216(12) 0.0995(7) Uani 1 1 d .
N008 N 1.1972(4) 0.27748(14) 0.84384(12) 0.0689(6) Uani 1 1 d .
C009 C 0.4235(4) 0.60301(13) 0.57735(12) 0.0471(6) Uani 1 1 d .
C00A C 0.2120(4) 0.55153(13) 0.53873(12) 0.0469(6) Uani 1 1 d .
C00B C 0.4907(5) 0.67207(14) 0.54968(12) 0.0498(6) Uani 1 1 d .
C00C C 0.0722(5) 0.57119(13) 0.47176(12) 0.0478(6) Uani 1 1 d .
C00D C 0.1463(4) 0.48185(13) 0.56821(12) 0.0475(6) Uani 1 1 d .
C00E C 0.5649(5) 0.58407(14) 0.64377(12) 0.0509(6) Uani 1 1 d .
C00F C 0.7851(5) 0.63722(15) 0.68438(13) 0.0553(6) Uani 1 1 d .
C00G C 0.4966(5) 0.51677(15) 0.67067(13) 0.0557(6) Uani 1 1 d .
H00G H 0.589947 0.504713 0.714430 0.067 Uiso 1 1 calc R
C00H C 0.2906(5) 0.46658(15) 0.63361(13) 0.0555(6) Uani 1 1 d .
H00H H 0.247825 0.421346 0.653136 0.067 Uiso 1 1 calc R
C00I C 0.7035(5) 0.72703(16) 0.59038(13) 0.0558(6) Uani 1 1 d .
C00J C 0.3524(5) 0.68957(15) 0.48503(13) 0.0571(6) Uani 1 1 d .
H00J H 0.396812 0.735453 0.466897 0.069 Uiso 1 1 calc R
C00K C 0.1478(5) 0.63988(15) 0.44649(13) 0.0568(6) Uani 1 1 d .
H00K H 0.058791 0.652852 0.402560 0.068 Uiso 1 1 calc R
C00L C 0.8818(5) 0.81086(15) 0.75763(14) 0.0597(6) Uani 1 1 d .
C00M C 0.5216(5) 0.42364(16) 1.02243(13) 0.0588(7) Uani 1 1 d .
C00N C 0.6765(5) 0.44402(16) 0.96091(13) 0.0585(7) Uani 1 1 d .
C00O C 0.6593(5) 0.51884(16) 0.93788(13) 0.0587(7) Uani 1 1 d .
C00P C 0.8507(5) 0.38824(16) 0.92228(13) 0.0589(7) Uani 1 1 d .
C00Q C 1.0070(5) 0.40787(17) 0.86149(13) 0.0608(7) Uani 1 1 d .
C00R C 0.8710(5) 0.31395(17) 0.94384(13) 0.0640(7) Uani 1 1 d .
C00S C 0.9859(5) 0.48008(17) 0.84064(14) 0.0652(7) Uani 1 1 d .
H00S H 1.088318 0.492661 0.800728 0.078 Uiso 1 1 calc R
C00T C 1.0381(5) 0.76216(16) 0.69954(14) 0.0639(7) Uani 1 1 d .
H00A H 1.125524 0.794751 0.666750 0.077 Uiso 1 1 calc R
H00B H 1.194924 0.735175 0.723135 0.077 Uiso 1 1 calc R
C00U C 1.1883(6) 0.35041(18) 0.82093(14) 0.0684(8) Uani 1 1 d .
C00V C 1.2054(6) 0.17911(17) 0.73487(15) 0.0679(8) Uani 1 1 d .
C00W C 0.8933(6) 0.79444(17) 0.83041(15) 0.0721(8) Uani 1 1 d .
H00W H 1.001580 0.752978 0.843525 0.086 Uiso 1 1 calc R
C00X C 0.8149(6) 0.53488(17) 0.87785(14) 0.0652(7) Uani 1 1 d .
H00X H 0.804125 0.583417 0.862233 0.078 Uiso 1 1 calc R
C00Y C 0.9009(6) 0.10338(17) 0.61060(17) 0.0698(7) Uani 1 1 d .
C00Z C 0.5842(7) 0.89978(18) 0.86506(15) 0.0721(8) Uani 1 1 d .
C010 C 0.5503(6) 0.34977(17) 1.04166(14) 0.0676(7) Uani 1 1 d .
H010 H 0.452002 0.336121 1.081811 0.081 Uiso 1 1 calc R
C011 C 1.0484(6) 0.25550(19) 0.90358(15) 0.0705(8) Uani 1 1 d .
C012 C 1.0908(6) 0.16300(17) 0.60312(16) 0.0698(8) Uani 1 1 d .
H012 H 1.119911 0.178115 0.556654 0.084 Uiso 1 1 calc R
C013 C 1.2370(6) 0.19996(18) 0.66514(16) 0.0729(8) Uani 1 1 d .
H013 H 1.362126 0.240661 0.659603 0.088 Uiso 1 1 calc R
C014 C 0.7202(6) 0.29557(18) 1.00317(14) 0.0701(8) Uani 1 1 d .
H014 H 0.732327 0.246507 1.017507 0.084 Uiso 1 1 calc R
C015 C 0.7192(6) 0.87264(17) 0.74036(15) 0.0708(8) Uani 1 1 d .
H015 H 0.710178 0.885013 0.691942 0.085 Uiso 1 1 calc R
C016 C 0.5679(7) 0.91702(17) 0.79347(15) 0.0745(8) Uani 1 1 d .
H016 H 0.456788 0.958027 0.780476 0.089 Uiso 1 1 calc R
C017 C 1.3734(6) 0.21942(19) 0.80138(15) 0.0773(9) Uani 1 1 d .
H01D H 1.439621 0.181891 0.833588 0.093 Uiso 1 1 calc R
H01E H 1.545646 0.244127 0.785223 0.093 Uiso 1 1 calc R
C018 C 1.0137(7) 0.1190(2) 0.74109(18) 0.0834(9) Uani 1 1 d .
H018 H 0.985795 0.103583 0.787493 0.100 Uiso 1 1 calc R
C019 C 0.7470(7) 0.83853(18) 0.88373(16) 0.0800(9) Uani 1 1 d .
H019 H 0.758265 0.826886 0.932389 0.096 Uiso 1 1 calc R
C01A C 0.8651(7) 0.0820(2) 0.68041(19) 0.0884(10) Uani 1 1 d .
H01F H 0.737951 0.041736 0.686108 0.106 Uiso 1 1 calc R
C01B C 0.7793(8) 0.08030(19) 0.48001(18) 0.0923(10) Uani 1 1 d .
H01G H 0.668815 0.044215 0.445775 0.138 Uiso 1 1 calc GR
H01H H 0.983042 0.077569 0.469549 0.138 Uiso 1 1 calc GR
H01I H 0.710117 0.130989 0.475145 0.138 Uiso 1 1 calc GR
C01C C 0.2940(9) 1.0075(2) 0.9077(2) 0.1124(13) Uani 1 1 d .
H01A H 0.145681 0.995129 0.868773 0.169 Uiso 1 1 calc GR
H01B H 0.429677 1.044123 0.892831 0.169 Uiso 1 1 calc GR
H01C H 0.203888 1.028776 0.951645 0.169 Uiso 1 1 calc GR
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'
N N 0.0311 0.0180 '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'
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_3
C00F N003 C00I 124.7(2) .
C00F N003 C00T 117.4(2) .
C00I N003 C00T 117.8(2) .
C00Y O005 C01B 119.0(2) .
C00Z O007 C01C 118.2(3) .
C00U N008 C011 124.3(2) .
C00U N008 C017 117.5(2) .
C011 N008 C017 118.2(2) .
C00B C009 C00A 120.1(2) .
C00B C009 C00E 120.4(2) .
C00E C009 C00A 119.5(2) .
C009 C00A C00C 118.9(2) .
C009 C00A C00D 119.1(2) .
C00C C00A C00D 122.0(2) .
C009 C00B C00I 120.6(2) .
C00J C00B C009 119.7(2) .
C00J C00B C00I 119.6(2) .
C00A C00C C00D 119.0(2) 2_566
C00K C00C C00A 118.7(2) .
C00K C00C C00D 122.2(2) 2_566
C00A C00D C00C 118.95(19) 2_566
C00H C00D C00A 118.8(2) .
C00H C00D C00C 122.2(2) 2_566
C009 C00E C00F 120.0(2) .
C00G C00E C009 120.0(2) .
C00G C00E C00F 120.1(2) .
O001 C00F N003 120.4(2) .
O001 C00F C00E 122.3(2) .
N003 C00F C00E 117.3(2) .
C00E C00G H00G 119.6 .
C00E C00G C00H 120.8(2) .
C00H C00G H00G 119.6 .
C00D C00H H00H 119.1 .
C00G C00H C00D 121.7(2) .
C00G C00H H00H 119.1 .
O002 C00I N003 120.7(2) .
O002 C00I C00B 122.4(2) .
N003 C00I C00B 117.0(2) .
C00B C00J H00J 119.5 .
C00B C00J C00K 120.9(2) .
C00K C00J H00J 119.5 .
C00C C00K H00K 119.2 .
C00J C00K C00C 121.6(2) .
C00J C00K H00K 119.2 .
C00W C00L C00T 121.0(2) .
C015 C00L C00T 121.3(2) .
C015 C00L C00W 117.7(3) .
C00N C00M C00O 118.9(2) 2_667
C010 C00M C00N 118.2(3) .
C010 C00M C00O 122.9(2) 2_667
C00O C00N C00M 121.6(2) .
C00P C00N C00M 118.9(2) .
C00P C00N C00O 119.5(2) .
C00N C00O C00M 119.5(2) 2_667
C00X C00O C00M 121.8(2) 2_667
C00X C00O C00N 118.7(3) .
C00N C00P C00Q 119.5(2) .
C00R C00P C00N 120.7(2) .
C00R C00P C00Q 119.9(3) .
C00P C00Q C00U 119.9(2) .
C00S C00Q C00P 119.6(3) .
C00S C00Q C00U 120.4(2) .
C00P C00R C011 121.0(2) .
C014 C00R C00P 119.5(3) .
C014 C00R C011 119.5(3) .
C00Q C00S H00S 119.4 .
C00Q C00S C00X 121.3(2) .
C00X C00S H00S 119.4 .
N003 C00T C00L 111.90(19) .
N003 C00T H00A 109.2 .
N003 C00T H00B 109.2 .
C00L C00T H00A 109.2 .
C00L C00T H00B 109.2 .
H00A C00T H00B 107.9 .
O004 C00U N008 120.2(3) .
O004 C00U C00Q 121.9(3) .
N008 C00U C00Q 117.8(2) .
C013 C00V C017 121.4(3) .
C013 C00V C018 117.0(3) .
C018 C00V C017 121.6(3) .
C00L C00W H00W 119.4 .
C019 C00W C00L 121.1(3) .
C019 C00W H00W 119.4 .
C00O C00X H00X 119.3 .
C00S C00X C00O 121.4(3) .
C00S C00X H00X 119.3 .
O005 C00Y C012 124.8(3) .
O005 C00Y C01A 116.5(3) .
C012 C00Y C01A 118.8(3) .
O007 C00Z C019 115.5(3) .
C016 C00Z O007 124.5(3) .
C016 C00Z C019 120.0(3) .
C00M C010 H010 118.8 .
C014 C010 C00M 122.4(2) .
C014 C010 H010 118.8 .
O006 C011 N008 120.4(3) .
O006 C011 C00R 122.6(3) .
N008 C011 C00R 117.0(3) .
C00Y C012 H012 120.3 .
C013 C012 C00Y 119.3(3) .
C013 C012 H012 120.3 .
C00V C013 C012 122.6(3) .
C00V C013 H013 118.7 .
C012 C013 H013 118.7 .
C00R C014 C010 120.4(3) .
C00R C014 H014 119.8 .
C010 C014 H014 119.8 .
C00L C015 H015 119.2 .
C00L C015 C016 121.7(3) .
C016 C015 H015 119.2 .
C00Z C016 C015 119.4(3) .
C00Z C016 H016 120.3 .
C015 C016 H016 120.3 .
N008 C017 C00V 112.8(2) .
N008 C017 H01D 109.0 .
N008 C017 H01E 109.0 .
C00V C017 H01D 109.0 .
C00V C017 H01E 109.0 .
H01D C017 H01E 107.8 .
C00V C018 H018 119.4 .
C01A C018 C00V 121.3(3) .
C01A C018 H018 119.4 .
C00W C019 H019 119.9 .
C00Z C019 C00W 120.1(3) .
C00Z C019 H019 119.9 .
C00Y C01A H01F 119.5 .
C018 C01A C00Y 120.9(3) .
C018 C01A H01F 119.5 .
O005 C01B H01G 109.5 .
O005 C01B H01H 109.5 .
O005 C01B H01I 109.5 .
H01G C01B H01H 109.5 .
H01G C01B H01I 109.5 .
H01H C01B H01I 109.5 .
O007 C01C H01A 109.5 .
O007 C01C H01B 109.5 .
O007 C01C H01C 109.5 .
H01A C01C H01B 109.5 .
H01A C01C H01C 109.5 .
H01B C01C H01C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O001 C00F 1.219(3) .
O002 C00I 1.213(3) .
N003 C00F 1.394(3) .
N003 C00I 1.394(3) .
N003 C00T 1.482(3) .
O004 C00U 1.227(3) .
O005 C00Y 1.362(4) .
O005 C01B 1.426(4) .
O006 C011 1.212(3) .
O007 C00Z 1.373(3) .
O007 C01C 1.427(4) .
N008 C00U 1.392(4) .
N008 C011 1.400(3) .
N008 C017 1.481(4) .
C009 C00A 1.422(3) .
C009 C00B 1.403(3) .
C009 C00E 1.415(3) .
C00A C00C 1.424(3) .
C00A C00D 1.427(3) .
C00B C00I 1.477(4) .
C00B C00J 1.373(3) .
C00C C00D 1.469(3) 2_566
C00C C00K 1.387(3) .
C00D C00H 1.384(3) .
C00E C00F 1.479(4) .
C00E C00G 1.370(3) .
C00G H00G 0.9300 .
C00G C00H 1.382(3) .
C00H H00H 0.9300 .
C00J H00J 0.9300 .
C00J C00K 1.383(4) .
C00K H00K 0.9300 .
C00L C00T 1.501(4) .
C00L C00W 1.386(3) .
C00L C015 1.377(4) .
C00M C00N 1.432(3) .
C00M C00O 1.464(4) 2_667
C00M C010 1.388(4) .
C00N C00O 1.426(3) .
C00N C00P 1.418(4) .
C00O C00X 1.387(3) .
C00P C00Q 1.420(3) .
C00P C00R 1.408(4) .
C00Q C00S 1.368(4) .
C00Q C00U 1.471(4) .
C00R C011 1.470(4) .
C00R C014 1.377(3) .
C00S H00S 0.9300 .
C00S C00X 1.386(4) .
C00T H00A 0.9700 .
C00T H00B 0.9700 .
C00V C013 1.374(4) .
C00V C017 1.505(4) .
C00V C018 1.386(4) .
C00W H00W 0.9300 .
C00W C019 1.379(4) .
C00X H00X 0.9300 .
C00Y C012 1.379(4) .
C00Y C01A 1.382(4) .
C00Z C016 1.369(4) .
C00Z C019 1.377(4) .
C010 H010 0.9300 .
C010 C014 1.387(4) .
C012 H012 0.9300 .
C012 C013 1.377(4) .
C013 H013 0.9300 .
C014 H014 0.9300 .
C015 H015 0.9300 .
C015 C016 1.391(4) .
C016 H016 0.9300 .
C017 H01D 0.9700 .
C017 H01E 0.9700 .
C018 H018 0.9300 .
C018 C01A 1.365(5) .
C019 H019 0.9300 .
C01A H01F 0.9300 .
C01B H01G 0.9600 .
C01B H01H 0.9600 .
C01B H01I 0.9600 .
C01C H01A 0.9600 .
C01C H01B 0.9600 .
C01C H01C 0.9600 .
