#------------------------------------------------------------------------------
#$Date: 2020-07-29 04:13:56 +0300 (Wed, 29 Jul 2020) $
#$Revision: 254636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558676.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_1558676
loop_
_publ_author_name
'Aitchison, Catherine M.'
'Sachs, Michael'
'Little, Marc'
'Wilbraham, Liam'
'Brownbill, Nick J.'
'Kane, Chris'
'Blanc, Frédéric'
'Zwijnenburg, Martijn'
'Durrant, James'
'Sprick, Reiner Sebastian'
'Cooper, Andrew'
_publ_section_title
;
 Structure-activity relationships in well-defined conjugated oligomer
 photocatalysts for hydrogen production from water
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02675A
_journal_year                    2020
_chemical_formula_moiety         '2(C30 H26)'
_chemical_formula_sum            'C60 H52'
_chemical_formula_weight         773.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                100.545(5)
_cell_angle_beta                 92.275(4)
_cell_angle_gamma                90.001(5)
_cell_formula_units_Z            1
_cell_length_a                   8.3173(13)
_cell_length_b                   9.6055(17)
_cell_length_c                   13.200(2)
_cell_measurement_reflns_used    1082
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      3.14
_cell_volume                     1035.9(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11415
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.305
_diffrn_reflns_theta_max         23.305
_diffrn_reflns_theta_min         2.157
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0700
_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)+(0.0633P)²+0.5663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1693
_reflns_number_total             2982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02675a3.cif
_cod_data_source_block           ca_mef2_100k
_cod_database_code               1558676
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C7)=Sof(C19)=Sof(H19)=Sof(C3AA)=Sof(C4AA)=Sof(H4AA)=Sof(C2AA)=Sof(H2AA)=
 Sof(C12)=Sof(C8)=Sof(C9)=Sof(C6AA)=Sof(H6AA)=Sof(C15)=Sof(C8AA)=Sof(H8AA)=
 Sof(C16)=Sof(H16)=Sof(C6)=Sof(C11)=Sof(C5)=Sof(C7AA)=Sof(H7AA)=Sof(C18)=
 Sof(H18)=Sof(C4)=Sof(H4)=Sof(C10)=Sof(H10)=Sof(C13)=Sof(C17)=Sof(C2)=Sof(C5AA)=
 Sof(H5AA)=Sof(C14)=Sof(H14)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3)=Sof(C0AA)=
 Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=
 Sof(H0BC)=1-FVAR(1)
 Sof(C001)=Sof(H001)=Sof(C002)=Sof(H002)=Sof(C003)=Sof(H003)=Sof(C004)=
 Sof(H004)=Sof(C005)=Sof(C006)=Sof(H00A)=Sof(H00B)=Sof(H00C)=Sof(C007)=
 Sof(H007)=Sof(C008)=Sof(H008)=Sof(C009)=Sof(H009)=Sof(C00A)=Sof(C00B)=
 Sof(C00C)=Sof(H00H)=Sof(C00D)=Sof(C00E)=Sof(H00I)=Sof(H00J)=Sof(H00K)=
 Sof(C00F)=Sof(H00F)=Sof(C00G)=Sof(C00H)=Sof(C00I)=Sof(C00J)=Sof(C00K)=
 Sof(H00L)=Sof(C00L)=Sof(C00M)=Sof(C00N)=Sof(H00N)=Sof(C00O)=Sof(H00O)=
 Sof(C00P)=Sof(H00M)=Sof(H00P)=Sof(H00Q)=Sof(C00Q)=Sof(C00R)=Sof(C00S)=
 Sof(H00S)=Sof(C00T)=Sof(H00T)=Sof(C00U)=Sof(H00D)=Sof(H00E)=Sof(H00G)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C001(H001), C002(H002), C003(H003), C004(H004), C007(H007), C008(H008),
 C009(H009), C00C(H00H), C00F(H00F), C00K(H00L), C00N(H00N), C00O(H00O),
 C00S(H00S), C00T(H00T), C19(H19), C4AA(H4AA), C2AA(H2AA), C6AA(H6AA),
 C8AA(H8AA), C16(H16), C7AA(H7AA), C18(H18), C4(H4), C10(H10), C5AA(H5AA),
 C14(H14), C1(H1), C3(H3)
3.b Fitted hexagon refined as free rotating group:
 C7(C19,C3AA,C4AA,C2AA,C12), C9(C6AA,C15,C8AA,C16,C6), C11(C5,C7AA,C18,C4,C10),
  C17(C2,C5AA,C14,C1,C3)
3.c Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C00E(H00I,H00J,H00K), C00P(H00M,H00P,H00Q), C00U(H00D,
 H00E,H00G), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C9AA(H9AA,H9AB,H9AC),
 C0BA(H0BA,H0BB,H0BC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.6542(8) -0.1004(6) 0.5372(4) 0.0297(13) Uani 0.688(2) 1 d . . P A 1
H001 H 0.5668 -0.1580 0.5053 0.036 Uiso 0.688(2) 1 calc R . P A 1
C002 C 0.1527(8) -0.3826(6) 0.5372(4) 0.0334(13) Uani 0.688(2) 1 d . . P A 1
H002 H 0.0644 -0.3430 0.5047 0.040 Uiso 0.688(2) 1 calc R . P A 1
C003 C 0.7931(8) -0.0890(6) 0.4844(4) 0.0334(13) Uani 0.688(2) 1 d . . P A 1
H003 H 0.7986 -0.1386 0.4155 0.040 Uiso 0.688(2) 1 calc R . P A 1
C004 C 0.2934(7) -0.4201(6) 0.4852(4) 0.0316(13) Uani 0.688(2) 1 d . . P A 1
H004 H 0.2993 -0.4047 0.4163 0.038 Uiso 0.688(2) 1 calc R . P A 1
C005 C 0.7426(5) 0.1267(6) 0.7955(3) 0.0265(12) Uani 0.688(2) 1 d . . P A 1
C006 C 0.8651(6) 0.0912(7) 0.8755(4) 0.0355(13) Uani 0.688(2) 1 d . . P A 1
H00A H 0.8712 -0.0118 0.8698 0.053 Uiso 0.688(2) 1 calc GR . P A 1
H00B H 0.8321 0.1339 0.9447 0.053 Uiso 0.688(2) 1 calc GR . P A 1
H00C H 0.9709 0.1286 0.8635 0.053 Uiso 0.688(2) 1 calc GR . P A 1
C007 C 0.3273(6) 0.0271(6) 0.8826(4) 0.0309(13) Uani 0.688(2) 1 d . . P A 1
H007 H 0.2608 0.0431 0.9404 0.037 Uiso 0.688(2) 1 calc R . P A 1
C008 C 0.2707(6) -0.0567(7) 0.7912(4) 0.0297(13) Uani 0.688(2) 1 d . . P A 1
H008 H 0.1666 -0.0986 0.7869 0.036 Uiso 0.688(2) 1 calc R . P A 1
C009 C -0.2285(6) -0.2974(7) 0.7916(4) 0.0316(13) Uani 0.688(2) 1 d . . P A 1
H009 H -0.3340 -0.2608 0.7864 0.038 Uiso 0.688(2) 1 calc R . P A 1
C00A C 0.2760(5) -0.4633(5) 0.6851(3) 0.0246(11) Uani 0.688(2) 1 d . . P A 1
C00B C 0.2429(5) -0.4768(6) 0.7948(3) 0.0290(12) Uani 0.688(2) 1 d . . P A 1
C00C C -0.1725(6) -0.3294(6) 0.8831(4) 0.0328(13) Uani 0.688(2) 1 d . . P A 1
H00H H -0.2379 -0.3126 0.9415 0.039 Uiso 0.688(2) 1 calc R . P A 1
C00D C 0.0182(5) -0.3742(5) 0.7140(3) 0.0276(11) Uani 0.688(2) 1 d . . P A 1
C00E C 0.3668(6) -0.4022(5) 0.8750(4) 0.0328(12) Uani 0.688(2) 1 d . . P A 1
H00I H 0.4724 -0.4458 0.8621 0.049 Uiso 0.688(2) 1 calc GR . P A 1
H00J H 0.3347 -0.4113 0.9441 0.049 Uiso 0.688(2) 1 calc GR . P A 1
H00K H 0.3730 -0.3018 0.8702 0.049 Uiso 0.688(2) 1 calc GR . P A 1
C00F C 0.4802(6) 0.0881(5) 0.8908(4) 0.0322(12) Uani 0.688(2) 1 d . . P A 1
H00F H 0.5191 0.1436 0.9541 0.039 Uiso 0.688(2) 1 calc R . P A 1
C00G C 0.1454(5) -0.4052(5) 0.6389(3) 0.0278(11) Uani 0.688(2) 1 d . . P A 1
C00H C 0.9268(5) -0.0060(5) 0.5296(3) 0.0277(11) Uani 0.688(2) 1 d . . P A 1
C00I C 0.7771(5) 0.0557(5) 0.6854(3) 0.0274(11) Uani 0.688(2) 1 d . . P A 1
C00J C 0.6448(5) -0.0257(5) 0.6386(3) 0.0273(11) Uani 0.688(2) 1 d . . P A 1
C00K C -0.0189(6) -0.3869(6) 0.8911(4) 0.0341(13) Uani 0.688(2) 1 d . . P A 1
H00L H 0.0203 -0.4090 0.9548 0.041 Uiso 0.688(2) 1 calc R . P A 1
C00L C 0.4266(5) -0.4793(5) 0.5295(3) 0.0270(11) Uani 0.688(2) 1 d . . P A 1
C00M C 0.0757(5) -0.4113(5) 0.8057(3) 0.0276(11) Uani 0.688(2) 1 d . . P A 1
C00N C 0.9157(5) 0.0661(5) 0.6314(3) 0.0302(12) Uani 0.688(2) 1 d . . P A 1
H00N H 1.0036 0.1227 0.6638 0.036 Uiso 0.688(2) 1 calc R . P A 1
C00O C 0.4150(5) -0.4999(5) 0.6319(4) 0.0323(12) Uani 0.688(2) 1 d . . P A 1
H00O H 0.5030 -0.5392 0.6648 0.039 Uiso 0.688(2) 1 calc R . P A 1
C00P C 0.2329(6) -0.6351(5) 0.8032(4) 0.0354(13) Uani 0.688(2) 1 d . . P A 1
H00M H 0.1501 -0.6824 0.7539 0.053 Uiso 0.688(2) 1 calc GR . P A 1
H00P H 0.2050 -0.6433 0.8733 0.053 Uiso 0.688(2) 1 calc GR . P A 1
H00Q H 0.3371 -0.6798 0.7877 0.053 Uiso 0.688(2) 1 calc GR . P A 1
C00Q C 0.5740(5) 0.0670(5) 0.8063(3) 0.0284(11) Uani 0.688(2) 1 d . . P A 1
C00R C 0.5192(5) -0.0169(5) 0.7139(3) 0.0303(12) Uani 0.688(2) 1 d . . P A 1
C00S C -0.1338(5) -0.3174(5) 0.7059(4) 0.0316(12) Uani 0.688(2) 1 d . . P A 1
H00S H -0.1726 -0.2927 0.6429 0.038 Uiso 0.688(2) 1 calc R . P A 1
C00T C 0.3666(5) -0.0791(5) 0.7058(4) 0.0317(12) Uani 0.688(2) 1 d . . P A 1
H00T H 0.3287 -0.1360 0.6428 0.038 Uiso 0.688(2) 1 calc R . P A 1
C00U C 0.7334(6) 0.2891(5) 0.8028(4) 0.0349(13) Uani 0.688(2) 1 d . . P A 1
H00D H 0.6967 0.3328 0.8708 0.052 Uiso 0.688(2) 1 calc GR . P A 1
H00E H 0.6576 0.3108 0.7492 0.052 Uiso 0.688(2) 1 calc GR . P A 1
H00G H 0.8402 0.3263 0.7929 0.052 Uiso 0.688(2) 1 calc GR . P A 1
C7 C -0.2236(8) -0.4452(8) 0.6856(4) 0.042(3) Uiso 0.312(2) 1 d . . P A 2
C19 C -0.0853(7) -0.4360(8) 0.6314(5) 0.043(3) Uiso 0.312(2) 1 d G . P A 2
H19 H 0.0037 -0.3807 0.6635 0.052 Uiso 0.312(2) 1 calc R . P A 2
C3AA C -0.0771(8) -0.5077(9) 0.5303(5) 0.039(3) Uiso 0.312(2) 1 d G . P A 2
C4AA C -0.2073(11) -0.5886(9) 0.4833(4) 0.037(6) Uiso 0.312(2) 1 d G . P A 2
H4AA H -0.2018 -0.6376 0.4142 0.044 Uiso 0.312(2) 1 calc R . P A 2
C2AA C -0.3457(9) -0.5978(9) 0.5375(6) 0.040(5) Uiso 0.312(2) 1 d G . P A 2
H2AA H -0.4347 -0.6531 0.5053 0.048 Uiso 0.312(2) 1 calc R . P A 2
C12 C -0.3539(7) -0.5261(8) 0.6386(6) 0.036(3) Uiso 0.312(2) 1 d G . P A 2
C8 C 0.2429(16) 0.0204(15) 0.7954(10) 0.039(4) Uiso 0.312(2) 1 d . . P A 2
C9 C 0.2764(9) 0.0387(8) 0.6858(4) 0.045(3) Uiso 0.312(2) 1 d . . P A 2
C6AA C 0.4148(7) 0.0008(8) 0.6320(5) 0.039(3) Uiso 0.312(2) 1 d G . P A 2
H6AA H 0.5031 -0.0389 0.6645 0.047 Uiso 0.312(2) 1 calc R . P A 2
C15 C 0.4241(9) 0.0208(9) 0.5308(5) 0.041(3) Uiso 0.312(2) 1 d G . P A 2
C8AA C 0.2949(12) 0.0789(11) 0.4832(5) 0.042(7) Uiso 0.312(2) 1 d G . P A 2
H8AA H 0.3013 0.0926 0.4140 0.051 Uiso 0.312(2) 1 calc R . P A 2
C16 C 0.1565(10) 0.1168(10) 0.5370(6) 0.054(7) Uiso 0.312(2) 1 d G . P A 2
H16 H 0.0682 0.1565 0.5045 0.065 Uiso 0.312(2) 1 calc R . P A 2
C6 C 0.1472(7) 0.0968(8) 0.6383(6) 0.037(3) Uiso 0.312(2) 1 d G . P A 2
C11 C 0.0731(7) 0.0861(8) 0.8053(5) 0.041(3) Uiso 0.312(2) 1 d . . P A 2
C5 C 0.0181(8) 0.1250(8) 0.7137(5) 0.039(3) Uiso 0.312(2) 1 d G . P A 2
C7AA C -0.1344(9) 0.1823(8) 0.7065(5) 0.042(3) Uiso 0.312(2) 1 d G . P A 2
H7AA H -0.1720 0.2089 0.6439 0.050 Uiso 0.312(2) 1 calc R . P A 2
C18 C -0.2321(7) 0.2008(10) 0.7909(6) 0.037(4) Uiso 0.312(2) 1 d G . P A 2
H18 H -0.3363 0.2400 0.7860 0.044 Uiso 0.312(2) 1 calc R . P A 2
C4 C -0.1771(9) 0.1619(10) 0.8825(5) 0.054(5) Uiso 0.312(2) 1 d G . P A 2
H4 H -0.2439 0.1745 0.9402 0.064 Uiso 0.312(2) 1 calc R . P A 2
C10 C -0.0246(10) 0.1045(8) 0.8897(4) 0.039(3) Uiso 0.312(2) 1 d G . P A 2
H10 H 0.0130 0.0779 0.9523 0.047 Uiso 0.312(2) 1 calc R . P A 2
C13 C -0.2573(16) -0.3773(15) 0.7946(10) 0.039(4) Uiso 0.312(2) 1 d . . P A 2
C17 C -0.4242(7) -0.4393(8) 0.8068(5) 0.040(3) Uiso 0.312(2) 1 d . . P A 2
C2 C -0.4804(8) -0.5207(8) 0.7141(4) 0.033(3) Uiso 0.312(2) 1 d G . P A 2
C5AA C -0.6333(8) -0.5810(8) 0.7062(5) 0.038(3) Uiso 0.312(2) 1 d G . P A 2
H5AA H -0.6717 -0.6367 0.6429 0.046 Uiso 0.312(2) 1 calc R . P A 2
C14 C -0.7301(7) -0.5599(10) 0.7911(6) 0.047(5) Uiso 0.312(2) 1 d G . P A 2
H14 H -0.8347 -0.6011 0.7857 0.056 Uiso 0.312(2) 1 calc R . P A 2
C1 C -0.6740(9) -0.4784(9) 0.8838(5) 0.045(4) Uiso 0.312(2) 1 d G . P A 2
H1 H -0.7401 -0.4640 0.9418 0.054 Uiso 0.312(2) 1 calc R . P A 2
C3 C -0.5210(10) -0.4181(8) 0.8917(4) 0.040(3) Uiso 0.312(2) 1 d G . P A 2
H3 H -0.4826 -0.3625 0.9550 0.048 Uiso 0.312(2) 1 calc R . P A 2
C0AA C -0.1339(18) -0.4119(16) 0.8764(10) 0.039(4) Uiso 0.312(2) 1 d . . P A 2
H0AA H -0.1369 -0.5138 0.8770 0.058 Uiso 0.312(2) 1 calc GR . P A 2
H0AB H -0.1605 -0.3594 0.9444 0.058 Uiso 0.312(2) 1 calc GR . P A 2
H0AC H -0.0259 -0.3847 0.8598 0.058 Uiso 0.312(2) 1 calc GR . P A 2
C1AA C -0.2676(17) -0.2167(15) 0.8033(10) 0.047(4) Uiso 0.312(2) 1 d . . P A 2
H1AA H -0.1624 -0.1790 0.7903 0.071 Uiso 0.312(2) 1 calc GR . P A 2
H1AB H -0.2993 -0.1738 0.8727 0.071 Uiso 0.312(2) 1 calc GR . P A 2
H1AC H -0.3477 -0.1942 0.7524 0.071 Uiso 0.312(2) 1 calc GR . P A 2
C9AA C 0.2310(16) -0.1411(15) 0.8024(10) 0.050(4) Uiso 0.312(2) 1 d . . P A 2
H9AA H 0.1579 -0.1896 0.7471 0.075 Uiso 0.312(2) 1 calc GR . P A 2
H9AB H 0.1897 -0.1506 0.8694 0.075 Uiso 0.312(2) 1 calc GR . P A 2
H9AC H 0.3380 -0.1837 0.7952 0.075 Uiso 0.312(2) 1 calc GR . P A 2
C0BA C 0.366(2) 0.1003(17) 0.8774(11) 0.044(4) Uiso 0.312(2) 1 d . . P A 2
H0BA H 0.4711 0.0550 0.8687 0.067 Uiso 0.312(2) 1 calc GR . P A 2
H0BB H 0.3291 0.0973 0.9466 0.067 Uiso 0.312(2) 1 calc GR . P A 2
H0BC H 0.3746 0.1991 0.8685 0.067 Uiso 0.312(2) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C003 C001 H001 120.5 . . ?
C003 C001 C00J 119.0(5) . . ?
C00J C001 H001 120.5 . . ?
C004 C002 H002 121.0 . . ?
C004 C002 C00G 118.0(5) . . ?
C00G C002 H002 121.0 . . ?
C001 C003 H003 118.8 . . ?
C001 C003 C00H 122.3(5) . . ?
C00H C003 H003 118.8 . . ?
C002 C004 H004 118.4 . . ?
C002 C004 C00L 123.2(5) . . ?
C00L C004 H004 118.4 . . ?
C006 C005 C00I 113.4(4) . . ?
C006 C005 C00Q 112.9(4) . . ?
C006 C005 C00U 110.0(4) . . ?
C00I C005 C00Q 100.7(4) . . ?
C00I C005 C00U 109.9(4) . . ?
C00Q C005 C00U 109.6(4) . . ?
C005 C006 H00A 109.5 . . ?
C005 C006 H00B 109.5 . . ?
C005 C006 H00C 109.5 . . ?
H00A C006 H00B 109.5 . . ?
H00A C006 H00C 109.5 . . ?
H00B C006 H00C 109.5 . . ?
C008 C007 H007 119.5 . . ?
C008 C007 C00F 120.9(5) . . ?
C00F C007 H007 119.5 . . ?
C007 C008 H008 120.1 . . ?
C007 C008 C00T 119.9(5) . . ?
C00T C008 H008 120.1 . . ?
C00C C009 H009 119.4 . . ?
C00C C009 C00S 121.1(5) . . ?
C00S C009 H009 119.4 . . ?
C00G C00A C00B 111.2(4) . . ?
C00O C00A C00B 127.8(4) . . ?
C00O C00A C00G 121.0(4) . . ?
C00A C00B C00E 114.1(4) . . ?
C00A C00B C00M 100.7(4) . . ?
C00A C00B C00P 109.8(4) . . ?
C00E C00B C00P 109.2(4) . . ?
C00M C00B C00E 113.2(4) . . ?
C00M C00B C00P 109.6(4) . . ?
C009 C00C H00H 120.0 . . ?
C009 C00C C00K 120.1(5) . . ?
C00K C00C H00H 120.0 . . ?
C00M C00D C00G 107.6(4) . . ?
C00S C00D C00G 131.3(4) . . ?
C00S C00D C00M 121.1(4) . . ?
C00B C00E H00I 109.5 . . ?
C00B C00E H00J 109.5 . . ?
C00B C00E H00K 109.5 . . ?
H00I C00E H00J 109.5 . . ?
H00I C00E H00K 109.5 . . ?
H00J C00E H00K 109.5 . . ?
C007 C00F H00F 120.4 . . ?
C00Q C00F C007 119.1(4) . . ?
C00Q C00F H00F 120.4 . . ?
C002 C00G C00D 131.0(5) . . ?
C00A C00G C002 120.1(5) . . ?
C00A C00G C00D 108.9(4) . . ?
C003 C00H C00H 121.0(5) . 2_756 ?
C00N C00H C003 117.8(5) . . ?
C00N C00H C00H 121.2(5) . 2_756 ?
C00J C00I C005 111.2(4) . . ?
C00N C00I C005 128.1(4) . . ?
C00N C00I C00J 120.7(4) . . ?
C001 C00J C00I 119.6(5) . . ?
C001 C00J C00R 132.2(5) . . ?
C00I C00J C00R 108.1(4) . . ?
C00C C00K H00L 120.2 . . ?
C00M C00K C00C 119.7(4) . . ?
C00M C00K H00L 120.2 . . ?
C004 C00L C00L 121.4(5) . 2_646 ?
C004 C00L C00O 117.2(4) . . ?
C00O C00L C00L 121.4(5) . 2_646 ?
C00D C00M C00B 111.6(4) . . ?
C00K C00M C00B 129.1(4) . . ?
C00K C00M C00D 119.3(4) . . ?
C00H C00N H00N 119.7 . . ?
C00I C00N C00H 120.6(4) . . ?
C00I C00N H00N 119.7 . . ?
C00A C00O C00L 120.6(4) . . ?
C00A C00O H00O 119.7 . . ?
C00L C00O H00O 119.7 . . ?
C00B C00P H00M 109.5 . . ?
C00B C00P H00P 109.5 . . ?
C00B C00P H00Q 109.5 . . ?
H00M C00P H00P 109.5 . . ?
H00M C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00F C00Q C005 128.6(4) . . ?
C00F C00Q C00R 120.7(4) . . ?
C00R C00Q C005 110.7(4) . . ?
C00Q C00R C00J 109.2(4) . . ?
C00Q C00R C00T 120.2(4) . . ?
C00T C00R C00J 130.5(4) . . ?
C009 C00S H00S 120.7 . . ?
C00D C00S C009 118.7(5) . . ?
C00D C00S H00S 120.7 . . ?
C008 C00T C00R 119.1(4) . . ?
C008 C00T H00T 120.4 . . ?
C00R C00T H00T 120.4 . . ?
C005 C00U H00D 109.5 . . ?
C005 C00U H00E 109.5 . . ?
C005 C00U H00G 109.5 . . ?
H00D C00U H00E 109.5 . . ?
H00D C00U H00G 109.5 . . ?
H00E C00U H00G 109.5 . . ?
C19 C7 C12 120.0 . . ?
C19 C7 C13 128.6(7) . . ?
C12 C7 C13 111.4(7) . . ?
C7 C19 H19 120.0 . . ?
C7 C19 C3AA 120.0 . . ?
C3AA C19 H19 120.0 . . ?
C19 C3AA C3AA 119.2(10) . 2_546 ?
C4AA C3AA C19 120.0 . . ?
C4AA C3AA C3AA 120.7(10) . 2_546 ?
C3AA C4AA H4AA 120.0 . . ?
C3AA C4AA C2AA 120.0 . . ?
C2AA C4AA H4AA 120.0 . . ?
C4AA C2AA H2AA 120.0 . . ?
C12 C2AA C4AA 120.0 . . ?
C12 C2AA H2AA 120.0 . . ?
C7 C12 C2 108.4(6) . . ?
C2AA C12 C7 120.0 . . ?
C2AA C12 C2 131.6(6) . . ?
C9 C8 C11 99.5(9) . . ?
C9 C8 C9AA 110.9(10) . . ?
C9 C8 C0BA 113.1(11) . . ?
C11 C8 C9AA 109.1(10) . . ?
C11 C8 C0BA 112.1(11) . . ?
C0BA C8 C9AA 111.5(11) . . ?
C6AA C9 C8 127.3(7) . . ?
C6AA C9 C6 120.0 . . ?
C6 C9 C8 112.7(7) . . ?
C9 C6AA H6AA 120.0 . . ?
C15 C6AA C9 120.0 . . ?
C15 C6AA H6AA 120.0 . . ?
C6AA C15 C15 121.1(10) . 2_656 ?
C8AA C15 C6AA 120.0 . . ?
C8AA C15 C15 118.9(10) . 2_656 ?
C15 C8AA H8AA 120.0 . . ?
C15 C8AA C16 120.0 . . ?
C16 C8AA H8AA 120.0 . . ?
C8AA C16 H16 120.0 . . ?
C6 C16 C8AA 120.0 . . ?
C6 C16 H16 120.0 . . ?
C9 C6 C5 107.6(6) . . ?
C16 C6 C9 120.0 . . ?
C16 C6 C5 132.3(6) . . ?
C5 C11 C8 111.5(7) . . ?
C5 C11 C10 120.0 . . ?
C10 C11 C8 128.5(7) . . ?
C11 C5 C6 108.5(5) . . ?
C11 C5 C7AA 120.0 . . ?
C7AA C5 C6 131.5(5) . . ?
C5 C7AA H7AA 120.0 . . ?
C18 C7AA C5 120.0 . . ?
C18 C7AA H7AA 120.0 . . ?
C7AA C18 H18 120.0 . . ?
C7AA C18 C4 120.0 . . ?
C4 C18 H18 120.0 . . ?
C18 C4 H4 120.0 . . ?
C10 C4 C18 120.0 . . ?
C10 C4 H4 120.0 . . ?
C11 C10 H10 120.0 . . ?
C4 C10 C11 120.0 . . ?
C4 C10 H10 120.0 . . ?
C7 C13 C17 101.3(8) . . ?
C7 C13 C0AA 114.5(10) . . ?
C7 C13 C1AA 109.9(11) . . ?
C17 C13 C0AA 111.6(11) . . ?
C1AA C13 C17 110.1(10) . . ?
C1AA C13 C0AA 109.2(11) . . ?
C2 C17 C13 110.3(6) . . ?
C2 C17 C3 120.0 . . ?
C3 C17 C13 129.6(6) . . ?
C17 C2 C12 108.4(5) . . ?
C5AA C2 C12 131.6(5) . . ?
C5AA C2 C17 120.0 . . ?
C2 C5AA H5AA 120.0 . . ?
C2 C5AA C14 120.0 . . ?
C14 C5AA H5AA 120.0 . . ?
C5AA C14 H14 120.0 . . ?
C1 C14 C5AA 120.0 . . ?
C1 C14 H14 120.0 . . ?
C14 C1 H1 120.0 . . ?
C14 C1 C3 120.0 . . ?
C3 C1 H1 120.0 . . ?
C17 C3 H3 120.0 . . ?
C1 C3 C17 120.0 . . ?
C1 C3 H3 120.0 . . ?
C13 C0AA H0AA 109.5 . . ?
C13 C0AA H0AB 109.5 . . ?
C13 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C13 C1AA H1AA 109.5 . . ?
C13 C1AA H1AB 109.5 . . ?
C13 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C8 C9AA H9AA 109.5 . . ?
C8 C9AA H9AB 109.5 . . ?
C8 C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
C8 C0BA H0BA 109.5 . . ?
C8 C0BA H0BB 109.5 . . ?
C8 C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
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
C001 H001 0.9500 . ?
C001 C003 1.387(10) . ?
C001 C00J 1.403(7) . ?
C002 H002 0.9500 . ?
C002 C004 1.395(10) . ?
C002 C00G 1.403(7) . ?
C003 H003 0.9500 . ?
C003 C00H 1.414(7) . ?
C004 H004 0.9500 . ?
C004 C00L 1.402(7) . ?
C005 C006 1.521(7) . ?
C005 C00I 1.526(6) . ?
C005 C00Q 1.537(7) . ?
C005 C00U 1.547(7) . ?
C006 H00A 0.9800 . ?
C006 H00B 0.9800 . ?
C006 H00C 0.9800 . ?
C007 H007 0.9500 . ?
C007 C008 1.387(7) . ?
C007 C00F 1.392(8) . ?
C008 H008 0.9500 . ?
C008 C00T 1.392(7) . ?
C009 H009 0.9500 . ?
C009 C00C 1.365(7) . ?
C009 C00S 1.388(7) . ?
C00A C00B 1.513(6) . ?
C00A C00G 1.391(6) . ?
C00A C00O 1.388(6) . ?
C00B C00E 1.527(6) . ?
C00B C00M 1.527(7) . ?
C00B C00P 1.547(7) . ?
C00C H00H 0.9500 . ?
C00C C00K 1.400(7) . ?
C00D C00G 1.471(6) . ?
C00D C00M 1.391(6) . ?
C00D C00S 1.385(6) . ?
C00E H00I 0.9800 . ?
C00E H00J 0.9800 . ?
C00E H00K 0.9800 . ?
C00F H00F 0.9500 . ?
C00F C00Q 1.371(6) . ?
C00H C00H 1.489(9) 2_756 ?
C00H C00N 1.400(6) . ?
C00I C00J 1.405(6) . ?
C00I C00N 1.392(6) . ?
C00J C00R 1.462(6) . ?
C00K H00L 0.9500 . ?
C00K C00M 1.385(6) . ?
C00L C00L 1.490(9) 2_646 ?
C00L C00O 1.408(6) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00M 0.9800 . ?
C00P H00P 0.9800 . ?
C00P H00Q 0.9800 . ?
C00Q C00R 1.393(6) . ?
C00R C00T 1.394(6) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00U H00G 0.9800 . ?
C7 C19 1.3900 . ?
C7 C12 1.3900 . ?
C7 C13 1.504(13) . ?
C19 H19 0.9500 . ?
C19 C3AA 1.3900 . ?
C3AA C3AA 1.559(11) 2_546 ?
C3AA C4AA 1.3900 . ?
C4AA H4AA 0.9500 . ?
C4AA C2AA 1.3900 . ?
C2AA H2AA 0.9500 . ?
C2AA C12 1.3900 . ?
C12 C2 1.472(8) . ?
C8 C9 1.526(14) . ?
C8 C11 1.547(15) . ?
C8 C9AA 1.574(18) . ?
C8 C0BA 1.55(2) . ?
C9 C6AA 1.3900 . ?
C9 C6 1.3900 . ?
C6AA H6AA 0.9500 . ?
C6AA C15 1.3900 . ?
C15 C15 1.542(11) 2_656 ?
C15 C8AA 1.3900 . ?
C8AA H8AA 0.9500 . ?
C8AA C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C6 1.3900 . ?
C6 C5 1.484(8) . ?
C11 C5 1.3900 . ?
C11 C10 1.3900 . ?
C5 C7AA 1.3900 . ?
C7AA H7AA 0.9500 . ?
C7AA C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C10 1.3900 . ?
C10 H10 0.9500 . ?
C13 C17 1.537(15) . ?
C13 C0AA 1.540(18) . ?
C13 C1AA 1.529(18) . ?
C17 C2 1.3900 . ?
C17 C3 1.3900 . ?
C2 C5AA 1.3900 . ?
C5AA H5AA 0.9500 . ?
C5AA C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C3 1.3900 . ?
C3 H3 0.9500 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C9AA H9AA 0.9800 . ?
C9AA H9AB 0.9800 . ?
C9AA H9AC 0.9800 . ?
C0BA H0BA 0.9800 . ?
C0BA H0BB 0.9800 . ?
C0BA H0BC 0.9800 . ?
