# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_database_code_depnum_ccdc_archive 'CCDC 1992133'
loop_
_audit_author_name
_audit_author_address
'zhen zhao'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-11-14 downloaded from the CCDC.
;
_audit_creation_date             2019-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H50'
_chemical_formula_sum            'C52 H50'
_chemical_formula_weight         674.92
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2562(4)
_cell_length_b                   13.5966(5)
_cell_length_c                   17.0228(7)
_cell_angle_alpha                106.122(2)
_cell_angle_beta                 91.734(2)
_cell_angle_gamma                106.113(2)
_cell_volume                     1963.85(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      68.252
_cell_measurement_theta_min      2.720
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0968 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.8713. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28307
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.312
_diffrn_reflns_theta_min         2.720
_diffrn_ambient_temperature      152.93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6151
_reflns_number_total             7173
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7173
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.060
_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)+(0.1624P)²+0.8700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2631
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C01G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C0)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C01H)=Sof(H2AA)=Sof(HD)=Sof(HE)=1-FVAR(1)
 Sof(C01C)=Sof(H01U)=Sof(H01V)=Sof(H01W)=Sof(C01E)=Sof(H01Y)=Sof(H)=Sof(HA)=
 Sof(C01G)=Sof(H01)=Sof(HB)=Sof(HC)=FVAR(1)
 Sof(H01P)=Sof(C2AA)=Sof(H2AB)=Sof(C3AA)=Sof(H3AA)=Sof(C4AA)=Sof(H4AA)=Sof(C0)=
 Sof(H0)=1-FVAR(2)
 Sof(H018)=Sof(C019)=Sof(H019)=Sof(C01A)=Sof(H01Q)=Sof(C01D)=Sof(H01X)=
 Sof(C01F)=Sof(H01Z)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C002(H002), C008(H008), C00B(H00B), C00F(H00F), C00G(H00G), C00H(H00H),
 C00K(H00K), C00L(H00L), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C018(H018), C018(H01P), C019(H019), C01A(H01Q), C01D(H01X), C01F(H01Z),
 C2AA(H2AB), C3AA(H3AA), C4AA(H4AA), C0(H0)
4.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C014(H01D,H01E,H01F), C015(H01G,H01H,H01I), C016(H01J,
 H01K,H01L), C017(H01M,H01N,H01O), C01B(H01R,H01S,H01T), C01C(H01U,H01V,H01W),
 C01E(H01Y,H,HA), C01G(H01,HB,HC), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC),
 C01H(H2AA,HD,HE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.8882(2) 0.48967(18) 0.29740(14) 0.0455(5) Uani 1 1 d . . . . .
C002 C 0.5055(2) 0.52052(19) 0.16833(14) 0.0479(5) Uani 1 1 d . . . . .
H002 H 0.4218 0.4593 0.1429 0.057 Uiso 1 1 calc R . . . .
C003 C 1.0215(3) 0.47397(18) 0.33747(14) 0.0467(5) Uani 1 1 d . . . . .
C004 C 0.7566(2) 0.59859(18) 0.24835(13) 0.0419(5) Uani 1 1 d . . . . .
C005 C 0.8844(2) 0.59064(18) 0.29238(13) 0.0421(5) Uani 1 1 d . . . . .
C006 C 0.7525(2) 0.70038(18) 0.24226(13) 0.0426(5) Uani 1 1 d . . . . .
C007 C 0.8738(2) 0.79448(18) 0.28034(14) 0.0439(5) Uani 1 1 d . . . . .
C008 C 1.0021(2) 0.68817(18) 0.33280(14) 0.0442(5) Uani 1 1 d . . . . .
H008 H 1.0857 0.6843 0.3643 0.053 Uiso 1 1 calc R . . . .
C009 C 0.6324(2) 0.50600(18) 0.21112(13) 0.0435(5) Uani 1 1 d . . . . .
C00A C 0.9991(2) 0.78565(18) 0.32793(14) 0.0450(5) Uani 1 1 d . . . . .
C00B C 0.8663(3) 0.89455(19) 0.27367(15) 0.0499(5) Uani 1 1 d . . . . .
H00B H 0.9471 0.9572 0.3002 0.060 Uiso 1 1 calc R . . . .
C00C C 0.6265(2) 0.71067(19) 0.19927(14) 0.0450(5) Uani 1 1 d . . . . .
C00D C 0.5005(3) 0.61652(19) 0.16284(14) 0.0460(5) Uani 1 1 d . . . . .
C00E C 0.6357(3) 0.40688(19) 0.21993(14) 0.0476(5) Uani 1 1 d . . . . .
C00F C 1.1647(3) 0.5056(2) 0.31219(16) 0.0517(6) Uani 1 1 d . . . . .
H00F H 1.1776 0.5387 0.2695 0.062 Uiso 1 1 calc R . . . .
C00G C 0.7625(3) 0.40095(19) 0.26243(15) 0.0485(5) Uani 1 1 d . . . . .
H00G H 0.7634 0.3334 0.2678 0.058 Uiso 1 1 calc R . . . .
C00H C 0.1572(3) 0.7065(2) 0.12477(15) 0.0541(6) Uani 1 1 d . . . . .
H00H H 0.0979 0.7462 0.1563 0.065 Uiso 1 1 calc R . . . .
C00I C 1.4405(3) 1.19091(19) 0.51767(16) 0.0508(5) Uani 1 1 d . . . . .
C00J C 0.7445(3) 0.90419(19) 0.22950(15) 0.0489(5) Uani 1 1 d . . . . .
C00K C 0.6279(3) 0.8126(2) 0.19261(15) 0.0505(5) Uani 1 1 d . . . . .
H00K H 0.5450 0.8178 0.1614 0.061 Uiso 1 1 calc R . . . .
C00L C 1.0054(3) 0.4242(2) 0.39918(17) 0.0564(6) Uani 1 1 d . . . . .
H00L H 0.9083 0.4004 0.4162 0.068 Uiso 1 1 calc R . . . .
C00M C 0.5065(3) 0.30682(19) 0.18599(17) 0.0523(6) Uani 1 1 d . . . . .
C00N C 1.3352(3) 1.08002(19) 0.46736(15) 0.0485(5) Uani 1 1 d . . . . .
C00O C 0.3669(3) 0.63104(17) 0.12063(15) 0.0468(5) Uani 1 1 d . . . . .
C00P C 0.0052(3) 0.7017(2) -0.00361(15) 0.0526(6) Uani 1 1 d . . . . .
C00Q C 0.1243(3) 0.6688(2) 0.03928(15) 0.0505(5) Uani 1 1 d . . . . .
C00R C 0.7438(3) 1.0144(2) 0.22311(17) 0.0558(6) Uani 1 1 d . . . . .
C00S C 1.1310(3) 0.9198(2) 0.46001(16) 0.0551(6) Uani 1 1 d . . . . .
H00S H 1.0662 0.8771 0.4881 0.066 Uiso 1 1 calc R . . . .
C00T C 0.2745(3) 0.6872(2) 0.16463(16) 0.0546(6) Uani 1 1 d . . . . .
H00T H 0.2926 0.7126 0.2230 0.065 Uiso 1 1 calc R . . . .
C00U C 1.2881(3) 0.4891(2) 0.34862(18) 0.0595(6) Uani 1 1 d . . . . .
H00U H 1.3848 0.5097 0.3303 0.071 Uiso 1 1 calc R . . . .
C00V C 1.1179(3) 0.88580(19) 0.37455(15) 0.0477(5) Uani 1 1 d . . . . .
C00W C 0.2122(3) 0.6080(2) -0.00417(15) 0.0540(6) Uani 1 1 d . . . . .
H00W H 0.1895 0.5778 -0.0622 0.065 Uiso 1 1 calc R . . . .
C00X C 1.2374(3) 1.0151(2) 0.50527(16) 0.0560(6) Uani 1 1 d . . . . .
H00X H 1.2432 1.0363 0.5636 0.067 Uiso 1 1 calc R . . . .
C00Y C 1.2173(3) 0.9501(2) 0.33656(16) 0.0586(6) Uani 1 1 d . . . . .
H00Y H 1.2127 0.9286 0.2782 0.070 Uiso 1 1 calc R . . . .
C00Z C 1.1299(4) 0.4091(2) 0.43614(19) 0.0669(7) Uani 1 1 d . . . . .
H00Z H 1.1177 0.3753 0.4785 0.080 Uiso 1 1 calc R . . . .
C010 C 0.3318(3) 0.5910(2) 0.03588(16) 0.0532(6) Uani 1 1 d . . . . .
H010 H 0.3909 0.5510 0.0045 0.064 Uiso 1 1 calc R . . . .
C011 C 1.3229(3) 1.0452(2) 0.38211(17) 0.0583(6) Uani 1 1 d . . . . .
H011 H 1.3885 1.0875 0.3542 0.070 Uiso 1 1 calc R . . . .
C012 C 1.2705(3) 0.4425(2) 0.41185(19) 0.0649(7) Uani 1 1 d . . . . .
H012 H 1.3559 0.4338 0.4384 0.078 Uiso 1 1 calc R . . . .
C013 C -0.0392(3) 0.6321(3) -0.09260(17) 0.0649(7) Uani 1 1 d . . . . .
H01A H 0.0496 0.6420 -0.1227 0.097 Uiso 1 1 calc GR . . . .
H01B H -0.1179 0.6528 -0.1181 0.097 Uiso 1 1 calc GR . . . .
H01C H -0.0780 0.5566 -0.0944 0.097 Uiso 1 1 calc GR . . . .
C014 C 1.3453(3) 1.2678(2) 0.5382(2) 0.0651(7) Uani 1 1 d . . . . .
H01D H 1.2979 1.2712 0.4872 0.098 Uiso 1 1 calc GR . . . .
H01E H 1.4102 1.3394 0.5695 0.098 Uiso 1 1 calc GR . . . .
H01F H 1.2665 1.2424 0.5713 0.098 Uiso 1 1 calc GR . . . .
C015 C 1.5089(3) 1.1850(2) 0.59905(19) 0.0637(7) Uani 1 1 d . . . . .
H01G H 1.4273 1.1615 0.6312 0.096 Uiso 1 1 calc GR . . . .
H01H H 1.5754 1.2560 0.6305 0.096 Uiso 1 1 calc GR . . . .
H01I H 1.5675 1.1337 0.5873 0.096 Uiso 1 1 calc GR . . . .
C016 C -0.1331(3) 0.6957(3) 0.04227(18) 0.0637(7) Uani 1 1 d . . . . .
H01J H -0.1731 0.6235 0.0476 0.096 Uiso 1 1 calc GR . . . .
H01K H -0.2107 0.7117 0.0117 0.096 Uiso 1 1 calc GR . . . .
H01L H -0.1051 0.7481 0.0971 0.096 Uiso 1 1 calc GR . . . .
C017 C 1.5702(3) 1.2341(3) 0.4725(2) 0.0727(8) Uani 1 1 d . . . . .
H01M H 1.6238 1.1805 0.4537 0.109 Uiso 1 1 calc GR . . . .
H01N H 1.6404 1.2999 0.5096 0.109 Uiso 1 1 calc GR . . . .
H01O H 1.5304 1.2499 0.4249 0.109 Uiso 1 1 calc GR . . . .
C018 C 0.2692(4) 0.1181(2) 0.1267(3) 0.0842(11) Uani 1 1 d . . . . .
H018 H 0.1905 0.0522 0.1061 0.101 Uiso 0.720(8) 1 calc R . P A 1
H01P H 0.1842 0.0563 0.1052 0.101 Uiso 0.280(8) 1 calc R . P A 2
C019 C 0.4209(5) 0.2618(3) 0.2406(3) 0.0536(10) Uani 0.720(8) 1 d . U P A 1
H019 H 0.4449 0.2952 0.2982 0.064 Uiso 0.720(8) 1 calc R . P A 1
C01A C 0.3010(5) 0.1684(4) 0.2106(3) 0.0664(12) Uani 0.720(8) 1 d . U P A 1
H01Q H 0.2409 0.1392 0.2476 0.080 Uiso 0.720(8) 1 calc R . P A 1
C01B C 0.0748(4) 0.8197(3) -0.0011(3) 0.0878(11) Uani 1 1 d . . . . .
H01R H 0.1006 0.8649 0.0563 0.132 Uiso 1 1 calc GR . . . .
H01S H 0.0015 0.8424 -0.0290 0.132 Uiso 1 1 calc GR . . . .
H01T H 0.1665 0.8267 -0.0290 0.132 Uiso 1 1 calc GR . . . .
C01C C 0.8702(6) 1.0535(4) 0.1737(4) 0.0699(14) Uani 0.672(7) 1 d . U P B 1
H01U H 0.9674 1.0565 0.2003 0.105 Uiso 0.672(7) 1 calc GR . P B 1
H01V H 0.8730 1.1252 0.1713 0.105 Uiso 0.672(7) 1 calc GR . P B 1
H01W H 0.8515 1.0039 0.1178 0.105 Uiso 0.672(7) 1 calc GR . P B 1
C01D C 0.4700(5) 0.2577(3) 0.1032(3) 0.0658(14) Uani 0.720(8) 1 d . U P A 1
H01X H 0.5263 0.2882 0.0656 0.079 Uiso 0.720(8) 1 calc R . P A 1
C01E C 0.5932(5) 1.0122(3) 0.1790(4) 0.0653(14) Uani 0.672(7) 1 d . U P B 1
H01Y H 0.5743 0.9612 0.1236 0.098 Uiso 0.672(7) 1 calc GR . P B 1
H H 0.6005 1.0839 0.1749 0.098 Uiso 0.672(7) 1 calc GR . P B 1
HA H 0.5098 0.9901 0.2105 0.098 Uiso 0.672(7) 1 calc GR . P B 1
C01F C 0.3511(5) 0.1632(4) 0.0736(3) 0.0733(14) Uani 0.720(8) 1 d . U P A 1
H01Z H 0.3268 0.1300 0.0159 0.088 Uiso 0.720(8) 1 calc R . P A 1
C01G C 0.7660(8) 1.0944(3) 0.3086(3) 0.0770(17) Uani 0.672(7) 1 d . U P B 1
H01 H 0.6854 1.0677 0.3403 0.115 Uiso 0.672(7) 1 calc GR . P B 1
HB H 0.7622 1.1637 0.3037 0.115 Uiso 0.672(7) 1 calc GR . P B 1
HC H 0.8645 1.1030 0.3369 0.115 Uiso 0.672(7) 1 calc GR . P B 1
C0AA C 0.5957(12) 1.0246(8) 0.2512(8) 0.075(3) Uani 0.328(7) 1 d . U P B 2
H0AA H 0.5132 0.9638 0.2171 0.112 Uiso 0.328(7) 1 calc GR . P B 2
H0AB H 0.5822 1.0916 0.2462 0.112 Uiso 0.328(7) 1 calc GR . P B 2
H0AC H 0.5947 1.0250 0.3089 0.112 Uiso 0.328(7) 1 calc GR . P B 2
C1AA C 0.754(3) 1.0105(16) 0.1350(12) 0.134(7) Uani 0.328(7) 1 d . U P B 2
H1AA H 0.8490 0.9970 0.1186 0.201 Uiso 0.328(7) 1 calc GR . P B 2
H1AB H 0.7513 1.0792 0.1280 0.201 Uiso 0.328(7) 1 calc GR . P B 2
H1AC H 0.6683 0.9528 0.1004 0.201 Uiso 0.328(7) 1 calc GR . P B 2
C01H C 0.8754(19) 1.1018(12) 0.2791(15) 0.124(6) Uani 0.328(7) 1 d . U P B 2
H2AA H 0.8699 1.0984 0.3358 0.186 Uiso 0.328(7) 1 calc GR . P B 2
HD H 0.8704 1.1720 0.2769 0.186 Uiso 0.328(7) 1 calc GR . P B 2
HE H 0.9710 1.0913 0.2609 0.186 Uiso 0.328(7) 1 calc GR . P B 2
C2AA C 0.5237(16) 0.2114(12) 0.1239(10) 0.089(4) Uani 0.280(8) 1 d . U P A 2
H2AB H 0.6196 0.2128 0.1050 0.107 Uiso 0.280(8) 1 calc R . P A 2
C3AA C 0.402(2) 0.1205(13) 0.0933(12) 0.103(5) Uani 0.280(8) 1 d . U P A 2
H3AA H 0.4106 0.0612 0.0502 0.123 Uiso 0.280(8) 1 calc R . P A 2
C4AA C 0.255(3) 0.1926(17) 0.1836(15) 0.116(6) Uani 0.280(8) 1 d . U P A 2
H4AA H 0.1600 0.1856 0.2048 0.139 Uiso 0.280(8) 1 calc R . P A 2
C0 C 0.373(2) 0.2869(14) 0.2179(12) 0.096(5) Uani 0.280(8) 1 d . U P A 2
H0 H 0.3593 0.3387 0.2653 0.115 Uiso 0.280(8) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C003 1.487(3) . ?
C001 C005 1.409(3) . ?
C001 C00G 1.394(3) . ?
C002 H002 0.9500 . ?
C002 C009 1.452(3) . ?
C002 C00D 1.347(4) . ?
C003 C00F 1.395(3) . ?
C003 C00L 1.390(4) . ?
C004 C005 1.427(3) . ?
C004 C006 1.427(3) . ?
C004 C009 1.420(3) . ?
C005 C008 1.437(3) . ?
C006 C007 1.420(3) . ?
C006 C00C 1.418(3) . ?
C007 C00A 1.446(3) . ?
C007 C00B 1.417(3) . ?
C008 H008 0.9500 . ?
C008 C00A 1.358(3) . ?
C009 C00E 1.405(3) . ?
C00A C00V 1.486(3) . ?
C00B H00B 0.9500 . ?
C00B C00J 1.392(4) . ?
C00C C00D 1.439(3) . ?
C00C C00K 1.419(3) . ?
C00D C00O 1.498(3) . ?
C00E C00G 1.393(3) . ?
C00E C00M 1.494(3) . ?
C00F H00F 0.9500 . ?
C00F C00U 1.384(4) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00Q 1.395(3) . ?
C00H C00T 1.386(4) . ?
C00I C00N 1.541(3) . ?
C00I C014 1.523(4) . ?
C00I C015 1.537(4) . ?
C00I C017 1.515(4) . ?
C00J C00K 1.374(4) . ?
C00J C00R 1.535(3) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00Z 1.389(4) . ?
C00M C019 1.399(5) . ?
C00M C01D 1.368(5) . ?
C00M C2AA 1.480(13) . ?
C00M C0 1.353(17) . ?
C00N C00X 1.387(4) . ?
C00N C011 1.386(4) . ?
C00O C00T 1.399(4) . ?
C00O C010 1.386(4) . ?
C00P C00Q 1.535(3) . ?
C00P C013 1.520(4) . ?
C00P C016 1.514(4) . ?
C00P C01B 1.542(4) . ?
C00Q C00W 1.401(4) . ?
C00R C01C 1.523(5) . ?
C00R C01E 1.552(5) . ?
C00R C01G 1.524(5) . ?
C00R C0AA 1.495(10) . ?
C00R C1AA 1.493(16) . ?
C00R C01H 1.517(17) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.389(4) . ?
C00S C00X 1.391(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C012 1.384(4) . ?
C00V C00Y 1.391(4) . ?
C00W H00W 0.9500 . ?
C00W C010 1.389(4) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.387(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.371(5) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C018 H018 0.9500 . ?
C018 H01P 0.9500 . ?
C018 C01A 1.384(7) . ?
C018 C01F 1.365(7) . ?
C018 C3AA 1.368(19) . ?
C018 C4AA 1.23(2) . ?
C019 H019 0.9500 . ?
C019 C01A 1.389(6) . ?
C01A H01Q 0.9500 . ?
C01B H01R 0.9800 . ?
C01B H01S 0.9800 . ?
C01B H01T 0.9800 . ?
C01C H01U 0.9800 . ?
C01C H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01D H01X 0.9500 . ?
C01D C01F 1.391(5) . ?
C01E H01Y 0.9800 . ?
C01E H 0.9800 . ?
C01E HA 0.9800 . ?
C01F H01Z 0.9500 . ?
C01G H01 0.9800 . ?
C01G HB 0.9800 . ?
C01G HC 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C01H H2AA 0.9800 . ?
C01H HD 0.9800 . ?
C01H HE 0.9800 . ?
C2AA H2AB 0.9500 . ?
C2AA C3AA 1.38(2) . ?
C3AA H3AA 0.9500 . ?
C4AA H4AA 0.9500 . ?
C4AA C0 1.40(2) . ?
C0 H0 0.9500 . ?

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
C005 C001 C003 122.59(19) . . ?
C00G C001 C003 118.9(2) . . ?
C00G C001 C005 118.5(2) . . ?
C009 C002 H002 118.4 . . ?
C00D C002 H002 118.4 . . ?
C00D C002 C009 123.3(2) . . ?
C00F C003 C001 120.8(2) . . ?
C00L C003 C001 120.7(2) . . ?
C00L C003 C00F 118.5(2) . . ?
C005 C004 C006 119.9(2) . . ?
C009 C004 C005 120.5(2) . . ?
C009 C004 C006 119.6(2) . . ?
C001 C005 C004 119.52(19) . . ?
C001 C005 C008 122.7(2) . . ?
C004 C005 C008 117.7(2) . . ?
C007 C006 C004 120.7(2) . . ?
C00C C006 C004 121.1(2) . . ?
C00C C006 C007 118.2(2) . . ?
C006 C007 C00A 118.6(2) . . ?
C00B C007 C006 119.5(2) . . ?
C00B C007 C00A 121.8(2) . . ?
C005 C008 H008 118.5 . . ?
C00A C008 C005 122.9(2) . . ?
C00A C008 H008 118.5 . . ?
C004 C009 C002 117.4(2) . . ?
C00E C009 C002 123.5(2) . . ?
C00E C009 C004 119.0(2) . . ?
C007 C00A C00V 118.3(2) . . ?
C008 C00A C007 120.0(2) . . ?
C008 C00A C00V 121.6(2) . . ?
C007 C00B H00B 118.9 . . ?
C00J C00B C007 122.3(2) . . ?
C00J C00B H00B 118.9 . . ?
C006 C00C C00D 118.8(2) . . ?
C006 C00C C00K 119.5(2) . . ?
C00K C00C C00D 121.7(2) . . ?
C002 C00D C00C 119.9(2) . . ?
C002 C00D C00O 122.8(2) . . ?
C00C C00D C00O 117.3(2) . . ?
C009 C00E C00M 122.3(2) . . ?
C00G C00E C009 119.4(2) . . ?
C00G C00E C00M 118.3(2) . . ?
C003 C00F H00F 119.6 . . ?
C00U C00F C003 120.7(2) . . ?
C00U C00F H00F 119.6 . . ?
C001 C00G H00G 118.5 . . ?
C00E C00G C001 123.0(2) . . ?
C00E C00G H00G 118.5 . . ?
C00Q C00H H00H 119.3 . . ?
C00T C00H H00H 119.3 . . ?
C00T C00H C00Q 121.4(2) . . ?
C014 C00I C00N 107.9(2) . . ?
C014 C00I C015 108.0(2) . . ?
C015 C00I C00N 110.3(2) . . ?
C017 C00I C00N 112.9(2) . . ?
C017 C00I C014 109.9(2) . . ?
C017 C00I C015 107.7(2) . . ?
C00B C00J C00R 120.0(2) . . ?
C00K C00J C00B 117.8(2) . . ?
C00K C00J C00R 122.2(2) . . ?
C00C C00K H00K 118.7 . . ?
C00J C00K C00C 122.6(2) . . ?
C00J C00K H00K 118.7 . . ?
C003 C00L H00L 119.7 . . ?
C00Z C00L C003 120.5(3) . . ?
C00Z C00L H00L 119.7 . . ?
C019 C00M C00E 119.0(3) . . ?
C01D C00M C00E 122.0(3) . . ?
C01D C00M C019 119.0(3) . . ?
C2AA C00M C00E 122.0(6) . . ?
C0 C00M C00E 124.1(7) . . ?
C0 C00M C2AA 112.9(9) . . ?
C00X C00N C00I 120.9(2) . . ?
C011 C00N C00I 121.8(2) . . ?
C011 C00N C00X 116.9(2) . . ?
C00T C00O C00D 121.6(2) . . ?
C010 C00O C00D 121.1(2) . . ?
C010 C00O C00T 117.3(2) . . ?
C00Q C00P C01B 107.8(2) . . ?
C013 C00P C00Q 111.0(2) . . ?
C013 C00P C01B 109.4(3) . . ?
C016 C00P C00Q 110.8(2) . . ?
C016 C00P C013 110.4(2) . . ?
C016 C00P C01B 107.4(3) . . ?
C00H C00Q C00P 120.0(2) . . ?
C00H C00Q C00W 117.1(2) . . ?
C00W C00Q C00P 122.7(2) . . ?
C00J C00R C01E 113.0(2) . . ?
C01C C00R C00J 109.1(3) . . ?
C01C C00R C01E 107.3(3) . . ?
C01C C00R C01G 110.1(4) . . ?
C01G C00R C00J 110.4(3) . . ?
C01G C00R C01E 106.9(3) . . ?
C0AA C00R C00J 103.5(4) . . ?
C0AA C00R C01H 111.1(10) . . ?
C1AA C00R C00J 106.9(7) . . ?
C1AA C00R C0AA 113.1(10) . . ?
C1AA C00R C01H 111.5(13) . . ?
C01H C00R C00J 110.3(6) . . ?
C00V C00S H00S 119.4 . . ?
C00V C00S C00X 121.2(2) . . ?
C00X C00S H00S 119.4 . . ?
C00H C00T C00O 121.4(2) . . ?
C00H C00T H00T 119.3 . . ?
C00O C00T H00T 119.3 . . ?
C00F C00U H00U 120.1 . . ?
C00F C00U C012 119.9(3) . . ?
C012 C00U H00U 120.1 . . ?
C00S C00V C00A 119.8(2) . . ?
C00S C00V C00Y 117.1(2) . . ?
C00Y C00V C00A 123.0(2) . . ?
C00Q C00W H00W 119.3 . . ?
C010 C00W C00Q 121.3(2) . . ?
C010 C00W H00W 119.3 . . ?
C00N C00X C00S 121.7(2) . . ?
C00N C00X H00X 119.2 . . ?
C00S C00X H00X 119.2 . . ?
C00V C00Y H00Y 119.3 . . ?
C011 C00Y C00V 121.3(2) . . ?
C011 C00Y H00Y 119.3 . . ?
C00L C00Z H00Z 119.8 . . ?
C012 C00Z C00L 120.4(3) . . ?
C012 C00Z H00Z 119.8 . . ?
C00O C010 C00W 121.5(2) . . ?
C00O C010 H010 119.3 . . ?
C00W C010 H010 119.3 . . ?
C00N C011 C00Y 121.7(2) . . ?
C00N C011 H011 119.1 . . ?
C00Y C011 H011 119.1 . . ?
C00U C012 H012 120.0 . . ?
C00Z C012 C00U 120.0(3) . . ?
C00Z C012 H012 120.0 . . ?
C00P C013 H01A 109.5 . . ?
C00P C013 H01B 109.5 . . ?
C00P C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00I C014 H01D 109.5 . . ?
C00I C014 H01E 109.5 . . ?
C00I C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00I C015 H01G 109.5 . . ?
C00I C015 H01H 109.5 . . ?
C00I C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C00P C016 H01J 109.5 . . ?
C00P C016 H01K 109.5 . . ?
C00P C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00I C017 H01M 109.5 . . ?
C00I C017 H01N 109.5 . . ?
C00I C017 H01O 109.5 . . ?
H01M C017 H01N 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C01A C018 H018 120.1 . . ?
C01F C018 H018 120.1 . . ?
C01F C018 C01A 119.8(3) . . ?
C3AA C018 H01P 118.6 . . ?
C4AA C018 H01P 118.6 . . ?
C4AA C018 C3AA 122.7(12) . . ?
C00M C019 H019 119.9 . . ?
C01A C019 C00M 120.1(4) . . ?
C01A C019 H019 119.9 . . ?
C018 C01A C019 119.9(4) . . ?
C018 C01A H01Q 120.1 . . ?
C019 C01A H01Q 120.1 . . ?
C00P C01B H01R 109.5 . . ?
C00P C01B H01S 109.5 . . ?
C00P C01B H01T 109.5 . . ?
H01R C01B H01S 109.5 . . ?
H01R C01B H01T 109.5 . . ?
H01S C01B H01T 109.5 . . ?
C00R C01C H01U 109.5 . . ?
C00R C01C H01V 109.5 . . ?
C00R C01C H01W 109.5 . . ?
H01U C01C H01V 109.5 . . ?
H01U C01C H01W 109.5 . . ?
H01V C01C H01W 109.5 . . ?
C00M C01D H01X 119.7 . . ?
C00M C01D C01F 120.6(4) . . ?
C01F C01D H01X 119.7 . . ?
C00R C01E H01Y 109.5 . . ?
C00R C01E H 109.5 . . ?
C00R C01E HA 109.5 . . ?
H01Y C01E H 109.5 . . ?
H01Y C01E HA 109.5 . . ?
H C01E HA 109.5 . . ?
C018 C01F C01D 120.5(4) . . ?
C018 C01F H01Z 119.7 . . ?
C01D C01F H01Z 119.7 . . ?
C00R C01G H01 109.5 . . ?
C00R C01G HB 109.5 . . ?
C00R C01G HC 109.5 . . ?
H01 C01G HB 109.5 . . ?
H01 C01G HC 109.5 . . ?
HB C01G HC 109.5 . . ?
C00R C0AA H0AA 109.5 . . ?
C00R C0AA H0AB 109.5 . . ?
C00R C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C00R C1AA H1AA 109.5 . . ?
C00R C1AA H1AB 109.5 . . ?
C00R C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C00R C01H H2AA 109.5 . . ?
C00R C01H HD 109.5 . . ?
C00R C01H HE 109.5 . . ?
H2AA C01H HD 109.5 . . ?
H2AA C01H HE 109.5 . . ?
HD C01H HE 109.5 . . ?
C00M C2AA H2AB 119.7 . . ?
C3AA C2AA C00M 120.7(13) . . ?
C3AA C2AA H2AB 119.7 . . ?
C018 C3AA C2AA 118.1(13) . . ?
C018 C3AA H3AA 121.0 . . ?
C2AA C3AA H3AA 121.0 . . ?
C018 C4AA H4AA 118.8 . . ?
C018 C4AA C0 122.4(19) . . ?
C0 C4AA H4AA 118.8 . . ?
C00M C0 C4AA 122.1(16) . . ?
C00M C0 H0 119.0 . . ?
C4AA C0 H0 119.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
