# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_cu_ace_helicene_0m
_database_code_depnum_ccdc_archive 'CCDC 1960871'
loop_
_audit_author_name
_audit_author_address
'Chengshuo Shen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        AIE-Helicene
_chemical_formula_moiety         'C H2 Cl2, C70 H44'
_chemical_formula_sum            'C71 H46 Cl2'
_chemical_formula_weight         969.98
_chemical_absolute_configuration ad
_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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5228(3)
_cell_length_b                   16.7998(5)
_cell_length_c                   17.1815(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.316(2)
_cell_angle_gamma                90
_cell_volume                     2651.09(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8449
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      67.931
_cell_measurement_theta_min      2.667
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.7387
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1031 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.8863. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26898
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.443
_diffrn_reflns_theta_min         2.666
_diffrn_ambient_temperature      290.64
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_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         0.888
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                7391
_reflns_number_total             9481
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.241
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 2793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.157(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.058
_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)+(0.0646P)²+0.7445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.058) H11(0.071) H19(0.065) H24(0.07) H2(0.068) H14(0.056)
 H3(0.07) H29(0.071) H20(0.067) H13(0.066) H15(0.071) H21(0.084) H18(0.078)
 H10(0.082) H22(0.091) H4(0.068) H16(0.083) H12(0.07) H5(0.074) H6(0.079)
 H28(0.083) H26(0.088) H17(0.083) H25(0.073) H7(0.086) H39(0.103) H34(0.097)
 H30(0.087) H23(0.087) H8(0.092) H27(0.091) H35(0.093) H40(0.1) H31(0.11)
 H9(0.094) H32(0.116) H44(0.115) H33(0.122) H36(0.118) H38(0.14) H37(0.141)
 H41(0.137) H43(0.161) H42(0.158) H45(0.205) H46(0.205)
 Fixed X: H1(1.0547) H11(1.2595) H19(0.1218) H24(-0.0559) H2(0.8385)
 H14(1.0264) H3(0.6243) H29(0.1241) H20(0.1486) H13(0.8472) H15(0.5302) H21(-
 0.0741) H18(0.1305) H10(1.4613) H22(-0.2869) H4(0.7775) H16(0.5372) H12(0.827)
 H5(0.9981) H6(1.2658) H28(0.1263) H26(0.307) H17(0.3387) H25(0.317) H7(1.4731)
 H39(0.7866) H34(1.1094) H30(1.08) H23(-0.2768) H8(1.5983) H27(0.2148)
 H35(0.7953) H40(0.9078) H31(1.2552) H9(1.59) H32(1.3604) H44(0.5599)
 H33(1.2852) H36(0.7266) H38(0.7315) H37(0.7061) H41(0.7513) H43(0.4117)
 H42(0.5017) H45(0.7428) H46(0.5848)
 Fixed Y: H1(0.5771) H11(0.3861) H19(0.9081) H24(0.7314) H2(0.5203)
 H14(0.6723) H3(0.5929) H29(0.6639) H20(0.8692) H13(0.6158) H15(0.9157)
 H21(0.9142) H18(1.0423) H10(0.4468) H22(0.8687) H4(0.8506) H16(1.05)
 H12(0.4779) H5(0.91) H6(0.9029) H28(0.5267) H26(0.5164) H17(1.1142)
 H25(0.6539) H7(0.8291) H39(0.0639) H34(0.0804) H30(0.2397) H23(0.78)
 H8(0.6999) H27(0.4532) H35(0.1021) H40(0.2894) H31(0.1707) H9(0.5656)
 H32(0.0585) H44(0.1785) H33(0.0139) H36(-0.0282) H38(-0.0682) H37(-0.1144)
 H41(0.357) H43(0.2497) H42(0.3394) H45(0.3163) H46(0.3173)
 Fixed Z: H1(0.6798) H11(0.8582) H19(0.5656) H24(0.5126) H2(0.6164)
 H14(0.8494) H3(0.591) H29(0.3818) H20(0.3861) H13(0.8959) H15(0.5481)
 H21(0.3092) H18(0.5914) H10(0.8424) H22(0.3337) H4(0.6649) H16(0.5711)
 H12(0.9032) H5(0.7054) H6(0.7491) H28(0.3758) H26(0.6127) H17(0.5954)
 H25(0.6185) H7(0.7677) H39(0.9912) H34(0.9373) H30(0.7607) H23(0.4364)
 H8(0.7975) H27(0.491) H35(0.763) H40(1.0191) H31(0.7185) H9(0.8094)
 H32(0.7858) H44(0.8779) H33(0.8943) H36(0.7325) H38(0.9615) H37(0.8325)
 H41(1.0794) H43(0.9347) H42(1.0345) H45(0.7655) H46(0.7765)
;
_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
Cl1 Cl 0.6128(3) 0.41312(16) 0.69353(19) 0.1475(10) Uani 1 1 d . . . . .
Cl2 Cl 0.5949(3) 0.24495(19) 0.6717(2) 0.1708(12) Uani 1 1 d . . . . .
C23 C 1.1148(4) 0.7261(2) 0.7351(3) 0.0467(10) Uani 1 1 d . . . . .
C21 C 0.9704(4) 0.6077(2) 0.6690(3) 0.0485(10) Uani 1 1 d . . . . .
H1 H 1.0547 0.5771 0.6798 0.058 Uiso 1 1 calc R . . . .
C59 C 0.0702(4) 0.7963(2) 0.4573(3) 0.0476(10) Uani 1 1 d . . . . .
C22 C 0.9797(4) 0.6888(2) 0.6926(2) 0.0438(9) Uani 1 1 d . . . . .
C26 C 1.1345(4) 0.5702(2) 0.8370(2) 0.0440(9) Uani 1 1 d . . . . .
C5 C 1.1345(5) 0.4872(3) 0.8527(3) 0.0478(10) Uani 1 1 d . . . . .
C18 C 0.7176(4) 0.6981(3) 0.6281(3) 0.0488(10) Uani 1 1 d . . . . .
C58 C 0.2125(4) 0.7628(2) 0.5037(3) 0.0477(10) Uani 1 1 d . . . . .
C36 C 0.8469(6) 0.1807(3) 0.9018(3) 0.0580(11) Uani 1 1 d . . . . .
C6 C 1.2598(5) 0.4409(3) 0.8506(3) 0.0592(12) Uani 1 1 d . . . . .
H11 H 1.2595 0.3861 0.8582 0.071 Uiso 1 1 calc R . . . .
C57 C 0.2064(5) 0.9363(3) 0.5670(3) 0.0540(11) Uani 1 1 d . . . . .
H19 H 0.1218 0.9081 0.5656 0.065 Uiso 1 1 calc R . . . .
C52 C 0.3255(4) 0.8968(3) 0.5535(3) 0.0477(10) Uani 1 1 d . . . . .
C64 C -0.0587(5) 0.7686(3) 0.4721(3) 0.0585(11) Uani 1 1 d . . . . .
H24 H -0.0559 0.7314 0.5126 0.070 Uiso 1 1 calc R . . . .
C17 C 0.8513(4) 0.7359(2) 0.6672(2) 0.0452(9) Uani 1 1 d . . . . .
C14 C 1.1232(5) 0.8104(3) 0.7310(3) 0.0555(11) Uani 1 1 d . . . . .
C20 C 0.8413(5) 0.5738(3) 0.6308(3) 0.0568(11) Uani 1 1 d . . . . .
H2 H 0.8385 0.5203 0.6164 0.068 Uiso 1 1 calc R . . . .
C49 C 0.5839(5) 0.7426(3) 0.6005(3) 0.0534(11) Uani 1 1 d . . . . .
C29 C 0.9619(6) 0.2129(3) 0.8816(3) 0.0587(12) Uani 1 1 d . . . . .
C1 C 1.0245(4) 0.6173(2) 0.8555(3) 0.0463(9) Uani 1 1 d . . . . .
H14 H 1.0264 0.6723 0.8494 0.056 Uiso 1 1 calc R . . . .
C25 C 1.2509(4) 0.6042(3) 0.8079(3) 0.0481(10) Uani 1 1 d . . . . .
C4 C 1.0147(5) 0.4530(2) 0.8748(3) 0.0530(11) Uani 1 1 d . . . . .
C19 C 0.7131(5) 0.6179(3) 0.6131(3) 0.0585(12) Uani 1 1 d . . . . .
H3 H 0.6243 0.5929 0.5910 0.070 Uiso 1 1 calc R . . . .
C65 C 0.2201(5) 0.6741(2) 0.5010(3) 0.0492(10) Uani 1 1 d . . . . .
C70 C 0.1629(5) 0.6347(3) 0.4285(3) 0.0591(12) Uani 1 1 d . . . . .
H29 H 0.1241 0.6639 0.3818 0.071 Uiso 1 1 calc R . . . .
C50 C 0.4671(5) 0.7718(3) 0.5746(3) 0.0515(10) Uani 1 1 d . . . . .
C60 C 0.0632(5) 0.8506(3) 0.3964(3) 0.0557(11) Uani 1 1 d . . . . .
H20 H 0.1486 0.8692 0.3861 0.067 Uiso 1 1 calc R . . . .
C30 C 1.0741(6) 0.1673(3) 0.8535(3) 0.0601(12) Uani 1 1 d . . . . .
C2 C 0.9161(5) 0.5834(3) 0.8821(3) 0.0551(11) Uani 1 1 d . . . . .
H13 H 0.8472 0.6158 0.8959 0.066 Uiso 1 1 calc R . . . .
C51 C 0.3283(5) 0.8084(3) 0.5424(3) 0.0489(10) Uani 1 1 d . . . . .
C24 C 1.2463(5) 0.6834(3) 0.7739(3) 0.0479(10) Uani 1 1 d . . . . .
C53 C 0.4484(5) 0.9410(3) 0.5563(3) 0.0589(12) Uani 1 1 d . . . . .
H15 H 0.5302 0.9157 0.5481 0.071 Uiso 1 1 calc R . . . .
C61 C -0.0703(6) 0.8776(3) 0.3503(3) 0.0703(14) Uani 1 1 d . . . . .
H21 H -0.0741 0.9142 0.3092 0.084 Uiso 1 1 calc R . . . .
C28 C 0.9864(6) 0.2977(3) 0.8854(3) 0.0622(12) Uani 1 1 d . . . . .
C56 C 0.2115(6) 1.0168(3) 0.5824(3) 0.0652(13) Uani 1 1 d . . . . .
H18 H 0.1305 1.0423 0.5914 0.078 Uiso 1 1 calc R . . . .
C7 C 1.3773(5) 0.4767(3) 0.8377(3) 0.0679(14) Uani 1 1 d . . . . .
H10 H 1.4613 0.4468 0.8424 0.082 Uiso 1 1 calc R . . . .
C27 C 1.0046(6) 0.3679(3) 0.8821(3) 0.0601(12) Uani 1 1 d . . . . .
C62 C -0.1973(6) 0.8507(3) 0.3650(4) 0.0762(16) Uani 1 1 d . . . . .
H22 H -0.2869 0.8687 0.3337 0.091 Uiso 1 1 calc R . . . .
C16 C 0.8616(5) 0.8197(3) 0.6771(3) 0.0570(11) Uani 1 1 d . . . . .
H4 H 0.7775 0.8506 0.6649 0.068 Uiso 1 1 calc R . . . .
C54 C 0.4533(6) 1.0215(3) 0.5707(4) 0.0692(14) Uani 1 1 d . . . . .
H16 H 0.5372 1.0500 0.5711 0.083 Uiso 1 1 calc R . . . .
C3 C 0.9060(5) 0.5005(3) 0.8891(3) 0.0581(12) Uani 1 1 d . . . . .
H12 H 0.8270 0.4779 0.9032 0.070 Uiso 1 1 calc R . . . .
C15 C 0.9929(6) 0.8547(3) 0.7042(3) 0.0616(12) Uani 1 1 d . . . . .
H5 H 0.9981 0.9100 0.7054 0.074 Uiso 1 1 calc R . . . .
C8 C 1.3784(5) 0.5593(3) 0.8168(3) 0.0595(12) Uani 1 1 d . . . . .
C13 C 1.2604(6) 0.8476(3) 0.7486(3) 0.0655(13) Uani 1 1 d . . . . .
H6 H 1.2658 0.9029 0.7491 0.079 Uiso 1 1 calc R . . . .
C37 C 0.8045(6) 0.0964(3) 0.8817(3) 0.0633(12) Uani 1 1 d . . . . .
C69 C 0.1628(6) 0.5523(3) 0.4250(4) 0.0693(14) Uani 1 1 d . . . . .
H28 H 0.1263 0.5267 0.3758 0.083 Uiso 1 1 calc R . . . .
C67 C 0.2720(6) 0.5462(3) 0.5660(4) 0.0733(15) Uani 1 1 d . . . . .
H26 H 0.3070 0.5164 0.6127 0.088 Uiso 1 1 calc R . . . .
C11 C 1.3806(5) 0.7213(3) 0.7782(3) 0.0615(12) Uani 1 1 d . . . . .
C55 C 0.3352(6) 1.0599(3) 0.5846(3) 0.0688(14) Uani 1 1 d . . . . .
H17 H 0.3387 1.1142 0.5954 0.083 Uiso 1 1 calc R . . . .
C66 C 0.2761(5) 0.6287(3) 0.5695(3) 0.0612(12) Uani 1 1 d . . . . .
H25 H 0.3170 0.6539 0.6185 0.073 Uiso 1 1 calc R . . . .
C12 C 1.3848(6) 0.8042(3) 0.7651(3) 0.0716(15) Uani 1 1 d . . . . .
H7 H 1.4731 0.8291 0.7677 0.086 Uiso 1 1 calc R . . . .
C42 C 0.7795(7) 0.0450(4) 0.9394(4) 0.0854(18) Uani 1 1 d . . . . .
H39 H 0.7866 0.0639 0.9912 0.103 Uiso 1 1 calc R . . . .
C35 C 1.1381(7) 0.0993(3) 0.8930(4) 0.0812(16) Uani 1 1 d . . . . .
H34 H 1.1094 0.0804 0.9373 0.097 Uiso 1 1 calc R . . . .
C31 C 1.1204(7) 0.1939(3) 0.7879(3) 0.0729(15) Uani 1 1 d . . . . .
H30 H 1.0800 0.2397 0.7607 0.087 Uiso 1 1 calc R . . . .
C63 C -0.1909(5) 0.7974(3) 0.4258(4) 0.0723(15) Uani 1 1 d . . . . .
H23 H -0.2768 0.7800 0.4364 0.087 Uiso 1 1 calc R . . . .
C43 C 0.7501(7) 0.2264(3) 0.9407(3) 0.0702(14) Uani 1 1 d . . . . .
C10 C 1.5099(6) 0.6750(4) 0.7950(4) 0.0766(16) Uani 1 1 d . . . . .
H8 H 1.5983 0.6999 0.7975 0.092 Uiso 1 1 calc R . . . .
C68 C 0.2162(6) 0.5085(3) 0.4935(5) 0.0758(16) Uani 1 1 d . . . . .
H27 H 0.2148 0.4532 0.4910 0.091 Uiso 1 1 calc R . . . .
C38 C 0.7829(7) 0.0682(3) 0.8034(4) 0.0776(15) Uani 1 1 d . . . . .
H35 H 0.7953 0.1021 0.7630 0.093 Uiso 1 1 calc R . . . .
C48 C 0.8079(8) 0.2806(3) 1.0020(4) 0.0837(17) Uani 1 1 d . . . . .
H40 H 0.9078 0.2894 1.0191 0.100 Uiso 1 1 calc R . . . .
C32 C 1.2260(8) 0.1527(4) 0.7630(4) 0.0919(19) Uani 1 1 d . . . . .
H31 H 1.2552 0.1707 0.7185 0.110 Uiso 1 1 calc R . . . .
C9 C 1.5075(5) 0.5961(4) 0.8072(4) 0.0786(16) Uani 1 1 d . . . . .
H9 H 1.5900 0.5656 0.8094 0.094 Uiso 1 1 calc R . . . .
C33 C 1.2886(8) 0.0857(4) 0.8026(5) 0.097(2) Uani 1 1 d . . . . .
H32 H 1.3604 0.0585 0.7858 0.116 Uiso 1 1 calc R . . . .
C44 C 0.6002(7) 0.2155(5) 0.9178(5) 0.096(2) Uani 1 1 d . . . . .
H44 H 0.5599 0.1785 0.8779 0.115 Uiso 1 1 calc R . . . .
C34 C 1.2436(9) 0.0595(4) 0.8672(5) 0.102(2) Uani 1 1 d . . . . .
H33 H 1.2852 0.0139 0.8943 0.122 Uiso 1 1 calc R . . . .
C39 C 0.7431(9) -0.0101(4) 0.7853(5) 0.098(2) Uani 1 1 d . . . . .
H36 H 0.7266 -0.0282 0.7325 0.118 Uiso 1 1 calc R . . . .
C41 C 0.7441(10) -0.0338(4) 0.9215(5) 0.116(3) Uani 1 1 d . . . . .
H38 H 0.7315 -0.0682 0.9615 0.140 Uiso 1 1 calc R . . . .
C40 C 0.7277(9) -0.0610(5) 0.8446(6) 0.118(3) Uani 1 1 d . . . . .
H37 H 0.7061 -0.1144 0.8325 0.141 Uiso 1 1 calc R . . . .
C47 C 0.7133(12) 0.3216(5) 1.0375(5) 0.114(3) Uani 1 1 d . . . . .
H41 H 0.7513 0.3570 1.0794 0.137 Uiso 1 1 calc R . . . .
C45 C 0.5117(11) 0.2577(7) 0.9524(6) 0.134(3) Uani 1 1 d . . . . .
H43 H 0.4117 0.2497 0.9347 0.161 Uiso 1 1 calc R . . . .
C46 C 0.5641(13) 0.3108(7) 1.0116(7) 0.132(4) Uani 1 1 d . . . . .
H42 H 0.5017 0.3394 1.0345 0.158 Uiso 1 1 calc R . . . .
C71 C 0.6407(14) 0.3213(7) 0.7369(6) 0.171(5) Uani 1 1 d . . . . .
H45 H 0.7428 0.3163 0.7655 0.205 Uiso 1 1 calc R . . . .
H46 H 0.5848 0.3173 0.7765 0.205 Uiso 1 1 calc R . . . .


_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
Cl1 C71 1.703(12) . ?
Cl2 C71 1.684(12) . ?
C23 C22 1.444(6) . ?
C23 C14 1.420(6) . ?
C23 C24 1.446(6) . ?
C21 H1 0.9300 . ?
C21 C22 1.416(6) . ?
C21 C20 1.357(6) . ?
C59 C58 1.489(6) . ?
C59 C64 1.397(6) . ?
C59 C60 1.377(6) . ?
C22 C17 1.425(6) . ?
C26 C5 1.420(6) . ?
C26 C1 1.414(6) . ?
C26 C25 1.449(6) . ?
C5 C6 1.432(6) . ?
C5 C4 1.416(6) . ?
C18 C17 1.423(6) . ?
C18 C49 1.445(6) . ?
C18 C19 1.371(6) . ?
C58 C65 1.494(6) . ?
C58 C51 1.363(6) . ?
C36 C29 1.347(7) . ?
C36 C37 1.488(7) . ?
C36 C43 1.487(8) . ?
C6 H11 0.9300 . ?
C6 C7 1.339(8) . ?
C57 H19 0.9300 . ?
C57 C52 1.385(6) . ?
C57 C56 1.376(7) . ?
C52 C51 1.499(6) . ?
C52 C53 1.377(6) . ?
C64 H24 0.9300 . ?
C64 C63 1.386(7) . ?
C17 C16 1.419(6) . ?
C14 C15 1.416(7) . ?
C14 C13 1.407(7) . ?
C20 H2 0.9300 . ?
C20 C19 1.392(6) . ?
C49 C50 1.189(6) . ?
C29 C30 1.495(7) . ?
C29 C28 1.442(7) . ?
C1 H14 0.9300 . ?
C1 C2 1.360(6) . ?
C25 C24 1.448(6) . ?
C25 C8 1.403(6) . ?
C4 C27 1.440(6) . ?
C4 C3 1.380(7) . ?
C19 H3 0.9300 . ?
C65 C70 1.389(7) . ?
C65 C66 1.384(7) . ?
C70 H29 0.9300 . ?
C70 C69 1.385(7) . ?
C50 C51 1.430(6) . ?
C60 H20 0.9300 . ?
C60 C61 1.385(7) . ?
C30 C35 1.385(7) . ?
C30 C31 1.387(7) . ?
C2 H13 0.9300 . ?
C2 C3 1.402(7) . ?
C24 C11 1.413(6) . ?
C53 H15 0.9300 . ?
C53 C54 1.373(7) . ?
C61 H21 0.9300 . ?
C61 C62 1.375(8) . ?
C28 C27 1.195(6) . ?
C56 H18 0.9300 . ?
C56 C55 1.374(7) . ?
C7 H10 0.9300 . ?
C7 C8 1.434(8) . ?
C62 H22 0.9300 . ?
C62 C63 1.366(8) . ?
C16 H4 0.9300 . ?
C16 C15 1.349(7) . ?
C54 H16 0.9300 . ?
C54 C55 1.372(8) . ?
C3 H12 0.9300 . ?
C15 H5 0.9300 . ?
C8 C9 1.425(7) . ?
C13 H6 0.9300 . ?
C13 C12 1.356(8) . ?
C37 C42 1.382(7) . ?
C37 C38 1.389(7) . ?
C69 H28 0.9300 . ?
C69 C68 1.368(9) . ?
C67 H26 0.9300 . ?
C67 C66 1.388(7) . ?
C67 C68 1.372(9) . ?
C11 C12 1.413(8) . ?
C11 C10 1.420(8) . ?
C55 H17 0.9300 . ?
C66 H25 0.9300 . ?
C12 H7 0.9300 . ?
C42 H39 0.9300 . ?
C42 C41 1.382(9) . ?
C35 H34 0.9300 . ?
C35 C34 1.374(9) . ?
C31 H30 0.9300 . ?
C31 C32 1.379(9) . ?
C63 H23 0.9300 . ?
C43 C48 1.392(8) . ?
C43 C44 1.388(9) . ?
C10 H8 0.9300 . ?
C10 C9 1.343(9) . ?
C68 H27 0.9300 . ?
C38 H35 0.9300 . ?
C38 C39 1.380(9) . ?
C48 H40 0.9300 . ?
C48 C47 1.396(10) . ?
C32 H31 0.9300 . ?
C32 C33 1.367(10) . ?
C9 H9 0.9300 . ?
C33 H32 0.9300 . ?
C33 C34 1.364(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.352(11) . ?
C34 H33 0.9300 . ?
C39 H36 0.9300 . ?
C39 C40 1.367(11) . ?
C41 H38 0.9300 . ?
C41 C40 1.368(11) . ?
C40 H37 0.9300 . ?
C47 H41 0.9300 . ?
C47 C46 1.384(13) . ?
C45 H43 0.9300 . ?
C45 C46 1.346(14) . ?
C46 H42 0.9300 . ?
C71 H45 0.9700 . ?
C71 H46 0.9700 . ?

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
C22 C23 C24 124.4(4) . . ?
C14 C23 C22 117.6(4) . . ?
C14 C23 C24 117.7(4) . . ?
C22 C21 H1 119.2 . . ?
C20 C21 H1 119.2 . . ?
C20 C21 C22 121.5(4) . . ?
C64 C59 C58 119.8(4) . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 C64 119.4(4) . . ?
C21 C22 C23 122.9(4) . . ?
C21 C22 C17 117.6(4) . . ?
C17 C22 C23 119.4(4) . . ?
C5 C26 C25 119.4(4) . . ?
C1 C26 C5 118.0(4) . . ?
C1 C26 C25 122.5(4) . . ?
C26 C5 C6 119.1(4) . . ?
C4 C5 C26 119.3(4) . . ?
C4 C5 C6 121.5(4) . . ?
C17 C18 C49 121.7(4) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 C49 117.8(4) . . ?
C59 C58 C65 113.9(4) . . ?
C51 C58 C59 123.6(4) . . ?
C51 C58 C65 122.4(4) . . ?
C29 C36 C37 120.8(5) . . ?
C29 C36 C43 123.4(4) . . ?
C43 C36 C37 115.7(5) . . ?
C5 C6 H11 120.0 . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H11 120.0 . . ?
C52 C57 H19 119.5 . . ?
C56 C57 H19 119.5 . . ?
C56 C57 C52 120.9(4) . . ?
C57 C52 C51 122.6(4) . . ?
C53 C52 C57 117.5(4) . . ?
C53 C52 C51 119.7(4) . . ?
C59 C64 H24 120.4 . . ?
C63 C64 C59 119.2(5) . . ?
C63 C64 H24 120.4 . . ?
C18 C17 C22 119.0(4) . . ?
C16 C17 C22 119.3(4) . . ?
C16 C17 C18 121.6(4) . . ?
C15 C14 C23 119.0(4) . . ?
C13 C14 C23 119.6(5) . . ?
C13 C14 C15 121.3(4) . . ?
C21 C20 H2 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C19 C20 H2 119.6 . . ?
C50 C49 C18 173.0(5) . . ?
C36 C29 C30 125.2(4) . . ?
C36 C29 C28 121.2(5) . . ?
C28 C29 C30 113.6(4) . . ?
C26 C1 H14 119.5 . . ?
C2 C1 C26 120.9(4) . . ?
C2 C1 H14 119.5 . . ?
C24 C25 C26 123.9(4) . . ?
C8 C25 C26 117.9(4) . . ?
C8 C25 C24 118.2(4) . . ?
C5 C4 C27 120.2(4) . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 C27 119.3(4) . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H3 120.0 . . ?
C20 C19 H3 120.0 . . ?
C70 C65 C58 119.5(4) . . ?
C66 C65 C58 122.3(4) . . ?
C66 C65 C70 118.1(4) . . ?
C65 C70 H29 119.6 . . ?
C69 C70 C65 120.8(5) . . ?
C69 C70 H29 119.6 . . ?
C49 C50 C51 178.5(5) . . ?
C59 C60 H20 119.9 . . ?
C59 C60 C61 120.3(5) . . ?
C61 C60 H20 119.9 . . ?
C35 C30 C29 121.5(5) . . ?
C35 C30 C31 118.1(5) . . ?
C31 C30 C29 120.4(5) . . ?
C1 C2 H13 119.3 . . ?
C1 C2 C3 121.4(4) . . ?
C3 C2 H13 119.3 . . ?
C58 C51 C52 125.4(4) . . ?
C58 C51 C50 119.6(4) . . ?
C50 C51 C52 115.0(4) . . ?
C23 C24 C25 124.9(4) . . ?
C11 C24 C23 117.5(4) . . ?
C11 C24 C25 117.6(4) . . ?
C52 C53 H15 119.2 . . ?
C54 C53 C52 121.7(4) . . ?
C54 C53 H15 119.2 . . ?
C60 C61 H21 119.8 . . ?
C62 C61 C60 120.5(5) . . ?
C62 C61 H21 119.8 . . ?
C27 C28 C29 174.8(6) . . ?
C57 C56 H18 119.7 . . ?
C55 C56 C57 120.6(5) . . ?
C55 C56 H18 119.7 . . ?
C6 C7 H10 118.8 . . ?
C6 C7 C8 122.5(4) . . ?
C8 C7 H10 118.8 . . ?
C28 C27 C4 175.5(6) . . ?
C61 C62 H22 120.3 . . ?
C63 C62 C61 119.4(5) . . ?
C63 C62 H22 120.3 . . ?
C17 C16 H4 119.9 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H4 119.9 . . ?
C53 C54 H16 119.8 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H16 119.8 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H12 120.4 . . ?
C2 C3 H12 120.4 . . ?
C14 C15 H5 118.8 . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H5 118.8 . . ?
C25 C8 C7 119.0(4) . . ?
C25 C8 C9 120.1(5) . . ?
C9 C8 C7 120.9(5) . . ?
C14 C13 H6 119.5 . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 H6 119.5 . . ?
C42 C37 C36 121.0(5) . . ?
C42 C37 C38 118.2(5) . . ?
C38 C37 C36 120.8(5) . . ?
C70 C69 H28 119.9 . . ?
C68 C69 C70 120.2(6) . . ?
C68 C69 H28 119.9 . . ?
C66 C67 H26 120.0 . . ?
C68 C67 H26 120.0 . . ?
C68 C67 C66 120.0(6) . . ?
C24 C11 C12 119.9(5) . . ?
C24 C11 C10 119.2(5) . . ?
C12 C11 C10 120.8(5) . . ?
C56 C55 H17 120.5 . . ?
C54 C55 C56 118.9(5) . . ?
C54 C55 H17 120.5 . . ?
C65 C66 C67 120.8(5) . . ?
C65 C66 H25 119.6 . . ?
C67 C66 H25 119.6 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H7 119.9 . . ?
C11 C12 H7 119.9 . . ?
C37 C42 H39 119.5 . . ?
C41 C42 C37 121.1(6) . . ?
C41 C42 H39 119.5 . . ?
C30 C35 H34 119.8 . . ?
C34 C35 C30 120.5(6) . . ?
C34 C35 H34 119.8 . . ?
C30 C31 H30 119.8 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H30 119.8 . . ?
C64 C63 H23 119.4 . . ?
C62 C63 C64 121.2(5) . . ?
C62 C63 H23 119.4 . . ?
C48 C43 C36 120.7(6) . . ?
C44 C43 C36 121.2(6) . . ?
C44 C43 C48 118.2(6) . . ?
C11 C10 H8 119.3 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H8 119.3 . . ?
C69 C68 C67 120.0(5) . . ?
C69 C68 H27 120.0 . . ?
C67 C68 H27 120.0 . . ?
C37 C38 H35 119.8 . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H35 119.8 . . ?
C43 C48 H40 120.6 . . ?
C43 C48 C47 118.8(7) . . ?
C47 C48 H40 120.6 . . ?
C31 C32 H31 119.5 . . ?
C33 C32 C31 121.1(6) . . ?
C33 C32 H31 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C32 C33 H32 120.6 . . ?
C34 C33 C32 118.8(6) . . ?
C34 C33 H32 120.6 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.3(8) . . ?
C45 C44 H44 119.3 . . ?
C35 C34 H33 119.4 . . ?
C33 C34 C35 121.3(6) . . ?
C33 C34 H33 119.4 . . ?
C38 C39 H36 119.8 . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H36 119.8 . . ?
C42 C41 H38 120.1 . . ?
C40 C41 C42 119.7(7) . . ?
C40 C41 H38 120.1 . . ?
C39 C40 C41 120.2(7) . . ?
C39 C40 H37 119.9 . . ?
C41 C40 H37 119.9 . . ?
C48 C47 H41 119.3 . . ?
C46 C47 C48 121.4(8) . . ?
C46 C47 H41 119.3 . . ?
C44 C45 H43 119.0 . . ?
C46 C45 C44 122.0(9) . . ?
C46 C45 H43 119.0 . . ?
C47 C46 H42 120.8 . . ?
C45 C46 C47 118.3(8) . . ?
C45 C46 H42 120.8 . . ?
Cl1 C71 H45 108.6 . . ?
Cl1 C71 H46 108.6 . . ?
Cl2 C71 Cl1 114.5(6) . . ?
Cl2 C71 H45 108.6 . . ?
Cl2 C71 H46 108.6 . . ?
H45 C71 H46 107.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_qhb_scs313_0m
_database_code_depnum_ccdc_archive 'CCDC 1960872'
loop_
_audit_author_name
_audit_author_address
'Chengshuo Shen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C35 H22)'
_chemical_formula_sum            'C70 H44'
_chemical_formula_weight         885.05
_chemical_absolute_configuration ?
_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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.3898(11)
_cell_length_b                   9.4926(4)
_cell_length_c                   9.0611(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.148(2)
_cell_angle_gamma                90
_cell_volume                     2410.84(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.296
_cell_measurement_theta_min      3.154
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.5827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1369 before and 0.0853 after correction. The Ratio of minimum to maximum transmission is 0.7727. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15019
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.899
_diffrn_reflns_theta_min         3.153
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_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         0.862
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                4344
_reflns_number_total             4978
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.185
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1730 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.7(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.047
_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)+(0.0656P)²+0.8597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C3(0.5) H3(0.5) C1(0.5) C2(0.5) H2(0.5) C4(0.5) C25(0.5) C26(0.5)
 H1(0.5) C5(0.5) H4(0.5) C6(0.5) H5(0.5) C7(0.5) C24(0.5) C8(0.5) H6(0.5)
 C9(0.5) H7(0.5) C10(0.5) C23(0.5) C11(0.5) H8(0.5) C12(0.5) H9(0.5) C13(0.5)
 C22(0.5) C21(0.5) C16(0.5) C15(0.5) H11(0.5) C14(0.5) H10(0.5) C17(0.5)
 H12(0.5) C18(0.5) H13(0.5) C19(0.5) C20(0.5) H14(0.5)
 Fixed Uiso: H20(0.049) H25(0.05) H26(0.06) H24(0.055) H29(0.053) H17(0.079)
 H19(0.057) H27(0.07) H21(0.062) H18(0.072) H23(0.063) H28(0.066) H15(0.059)
 H16(0.078) H22(0.064) H3(0.048) H2(0.044) H1(0.039) H4(0.053) H5(0.061)
 H6(0.066) H7(0.055) H8(0.071) H9(0.063) H11(0.057) H10(0.051) H12(0.056)
 H13(0.058) H14(0.034)
 Fixed X: H20(0.2535) H25(0.2646) H26(0.2714) H24(0.3249) H29(0.4077)
 H17(0.3497) H19(0.3596) H27(0.3466) H21(0.1987) H18(0.3602) H23(0.2707)
 H28(0.4149) H15(0.339) H16(0.3378) H22(0.2079) H3(0.5196) H2(0.4558)
 H1(0.4401) H4(0.5651) H5(0.5778) H6(0.5693) H7(0.5413) H8(0.4944) H9(0.4598)
 H11(0.4354) H10(0.4351) H13(0.5278)
 Fixed Y: H20(0.2368) H25(0.0232) H26(-0.0886) H24(-0.1284) H29(0.0738)
 H17(0.5015) H19(0.1492) H27(-0.1244) H21(0.1221) H18(0.2599) H23(-0.2409) H28(-
 0.0456) H15(0.5234) H16(0.6329) H22(-0.1176) H3(0.3814) H2(0.2887) H1(0.6682)
 H4(0.5776) H5(0.8152) H6(1.0448) H7(1.19) H8(1.2244) H9(1.1381) H11(0.6878)
 H10(0.9162) H13(0.3228)
 Fixed Z: H20(0.6133) H25(0.2939) H26(0.0714) H24(0.591) H29(0.3806)
 H17(1.0655) H19(0.8259) H27(0.0037) H21(0.7374) H18(1.0552) H23(0.722)
 H28(0.1617) H15(0.6146) H16(0.8478) H22(0.7919) H3(0.109) H2(0.2176) H1(0.404)
 H4(0.0426) H5(0.0486) H6(0.1512) H7(0.3176) H8(0.5279) H9(0.7092) H11(0.8997)
 H10(0.86) H13(0.7895)
;
_atom_sites_solution_hydrogens   mixed
_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
C38 C 0.25713(11) 0.1390(4) 0.6340(4) 0.0409(7) Uani 1 1 d . . . . .
H20 H 0.2535 0.2368 0.6133 0.049 Uiso 1 1 calc R . . . .
C28 C 0.38159(11) 0.3304(3) 0.4591(3) 0.0373(6) Uani 1 1 d . . . . .
C29 C 0.35154(10) 0.2567(3) 0.5483(3) 0.0353(6) Uani 1 1 d . . . . .
C37 C 0.29491(10) 0.0667(4) 0.5890(3) 0.0366(7) Uani 1 1 d . . . . .
C44 C 0.29526(11) 0.0115(4) 0.2662(4) 0.0413(7) Uani 1 1 d . . . . .
H25 H 0.2646 0.0232 0.2939 0.050 Uiso 1 1 calc R . . . .
C43 C 0.33519(11) 0.0635(3) 0.3599(3) 0.0363(6) Uani 1 1 d . . . . .
C36 C 0.32892(10) 0.1348(4) 0.5020(3) 0.0372(6) Uani 1 1 d . . . . .
C27 C 0.40823(11) 0.4006(3) 0.4006(3) 0.0369(6) Uani 1 1 d . . . . .
C45 C 0.29921(13) -0.0563(4) 0.1347(4) 0.0504(8) Uani 1 1 d . . . . .
H26 H 0.2714 -0.0886 0.0714 0.060 Uiso 1 1 calc R . . . .
C30 C 0.34921(10) 0.3246(4) 0.6966(3) 0.0374(7) Uani 1 1 d . . . . .
C42 C 0.29956(13) -0.0762(4) 0.6214(4) 0.0461(8) Uani 1 1 d . . . . .
H24 H 0.3249 -0.1284 0.5910 0.055 Uiso 1 1 calc R . . . .
C48 C 0.37984(12) 0.0405(4) 0.3182(4) 0.0441(7) Uani 1 1 d . . . . .
H29 H 0.4077 0.0738 0.3806 0.053 Uiso 1 1 calc R . . . .
C33 C 0.34940(14) 0.4564(6) 0.9718(5) 0.0661(12) Uani 1 1 d . . . . .
H17 H 0.3497 0.5015 1.0655 0.079 Uiso 1 1 calc R . . . .
C35 C 0.35542(12) 0.2484(4) 0.8291(4) 0.0476(8) Uani 1 1 d . . . . .
H19 H 0.3596 0.1492 0.8259 0.057 Uiso 1 1 calc R . . . .
C46 C 0.34371(15) -0.0775(5) 0.0945(4) 0.0579(10) Uani 1 1 d . . . . .
H27 H 0.3466 -0.1244 0.0037 0.070 Uiso 1 1 calc R . . . .
C39 C 0.22458(13) 0.0713(5) 0.7085(4) 0.0515(9) Uani 1 1 d . . . . .
H21 H 0.1987 0.1221 0.7374 0.062 Uiso 1 1 calc R . . . .
C34 C 0.35566(14) 0.3139(5) 0.9658(4) 0.0604(11) Uani 1 1 d . . . . .
H18 H 0.3602 0.2599 1.0552 0.072 Uiso 1 1 calc R . . . .
C41 C 0.26694(14) -0.1436(4) 0.6987(4) 0.0527(9) Uani 1 1 d . . . . .
H23 H 0.2707 -0.2409 0.7220 0.063 Uiso 1 1 calc R . . . .
C47 C 0.38418(14) -0.0298(5) 0.1878(4) 0.0552(10) Uani 1 1 d . . . . .
H28 H 0.4149 -0.0456 0.1617 0.066 Uiso 1 1 calc R . . . .
C31 C 0.34301(12) 0.4687(4) 0.7035(4) 0.0493(8) Uani 1 1 d . . . . .
H15 H 0.3390 0.5234 0.6146 0.059 Uiso 1 1 calc R . . . .
C32 C 0.34270(15) 0.5341(5) 0.8431(5) 0.0646(11) Uani 1 1 d . . . . .
H16 H 0.3378 0.6329 0.8478 0.078 Uiso 1 1 calc R . . . .
C40 C 0.23006(13) -0.0708(5) 0.7405(4) 0.0537(9) Uani 1 1 d . . . . .
H22 H 0.2079 -0.1176 0.7919 0.064 Uiso 1 1 calc R . . . .
C3 C 0.5032(3) 0.4394(12) 0.1697(11) 0.040(2) Uani 0.5 1 d . . P A -1
H3 H 0.5196 0.3814 0.1090 0.048 Uiso 0.5 1 calc R . P A -1
C1_1 C 0.4441(8) 0.483(4) 0.333(4) 0.036(6) Uani 0.5 1 d . . P A -1
C2_1 C 0.4663(7) 0.3832(18) 0.234(2) 0.037(3) Uani 0.5 1 d . . P A -1
H2_1 H 0.4558 0.2887 0.2176 0.044 Uiso 0.5 1 calc R . P A -1
C4_1 C 0.5167(3) 0.5798(15) 0.1927(12) 0.0343(17) Uani 0.5 1 d . . P A -1
C25_1 C 0.4957(3) 0.6644(9) 0.2939(13) 0.0304(16) Uani 0.5 1 d . . P A -1
C26_1 C 0.4576(6) 0.608(2) 0.3490(12) 0.032(3) Uani 0.5 1 d . . P A -1
H1_1 H 0.4401 0.6682 0.4040 0.039 Uiso 0.5 1 calc R . P A -1
C5_1 C 0.5499(2) 0.6362(9) 0.1056(8) 0.0444(15) Uani 0.5 1 d . . P A -1
H4_1 H 0.5651 0.5776 0.0426 0.053 Uiso 0.5 1 calc R . P A -1
C6_1 C 0.5588(3) 0.7762(11) 0.1158(10) 0.051(2) Uani 0.5 1 d . . P A -1
H5_1 H 0.5778 0.8152 0.0486 0.061 Uiso 0.5 1 calc R . P A -1
C7_1 C 0.5414(13) 0.874(4) 0.223(4) 0.045(6) Uani 0.5 1 d . . P A -1
C24_1 C 0.5140(2) 0.8047(7) 0.3247(10) 0.0339(12) Uani 0.5 1 d . . P A -1
C8_1 C 0.5513(3) 1.0076(9) 0.2219(10) 0.055(2) Uani 0.5 1 d . . P A -1
H6_1 H 0.5693 1.0448 0.1512 0.066 Uiso 0.5 1 calc R . P A -1
C9_1 C 0.5357(6) 1.091(2) 0.321(2) 0.046(3) Uani 0.5 1 d . . P A -1
H7_1 H 0.5413 1.1900 0.3176 0.055 Uiso 0.5 1 calc R . P A -1
C10_1 C 0.5107(3) 1.0364(8) 0.4343(11) 0.0472(16) Uani 0.5 1 d . . P A -1
C23_1 C 0.5053(4) 0.8861(11) 0.4517(13) 0.037(2) Uani 0.5 1 d . . P A -1
C11_1 C 0.4924(3) 1.1251(10) 0.5384(11) 0.059(3) Uani 0.5 1 d . . P A -1
H8_1 H 0.4944 1.2244 0.5279 0.071 Uiso 0.5 1 calc R . P A -1
C12_1 C 0.4731(7) 1.074(2) 0.646(2) 0.053(4) Uani 0.5 1 d . . P A -1
H9_1 H 0.4598 1.1381 0.7092 0.063 Uiso 0.5 1 calc R . P A -1
C13_1 C 0.4708(2) 0.9237(8) 0.6775(9) 0.0442(16) Uani 0.5 1 d . . P A -1
C22_1 C 0.4938(3) 0.8368(12) 0.5897(12) 0.0346(18) Uani 0.5 1 d . . P A -1
C21_1 C 0.5065(3) 0.6957(9) 0.6414(10) 0.0359(18) Uani 0.5 1 d . . P A -1
C16_1 C 0.4825(4) 0.6393(12) 0.7567(12) 0.0381(18) Uani 0.5 1 d . . P A -1
C15_1 C 0.4532(3) 0.7263(10) 0.8291(9) 0.0472(17) Uani 0.5 1 d . . P A -1
H11_1 H 0.4354 0.6878 0.8997 0.057 Uiso 0.5 1 calc R . P A -1
C14_1 C 0.4509(13) 0.857(4) 0.799(4) 0.042(5) Uani 0.5 1 d . . P A -1
H10_1 H 0.4351 0.9162 0.8600 0.051 Uiso 0.5 1 calc R . P A -1
C17_1 C 0.4907(4) 0.5017(18) 0.8026(11) 0.046(3) Uani 0.5 1 d . . P A -1
H12_1 H 0.468(3) 0.464(9) 0.871(9) 0.056 Uiso 0.5 1 d R . P B -1
C18_1 C 0.5248(8) 0.417(2) 0.755(3) 0.049(5) Uani 0.5 1 d . . P A -1
H13_1 H 0.5278 0.3228 0.7895 0.058 Uiso 0.5 1 calc R . P A -1
C19_1 C 0.5546(10) 0.464(4) 0.659(4) 0.037(6) Uani 0.5 1 d . . P A -1
C20_1 C 0.5431(6) 0.6107(17) 0.6010(13) 0.028(2) Uani 0.5 1 d . . P A -1
H14_1 H 0.556(3) 0.647(8) 0.551(9) 0.034 Uiso 0.5 1 d R . P C -1


_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
C38 H20 0.9500 . ?
C38 C37 1.388(4) . ?
C38 C39 1.386(4) . ?
C28 C29 1.446(4) . ?
C28 C27 1.194(4) . ?
C29 C36 1.357(4) . ?
C29 C30 1.501(4) . ?
C37 C36 1.487(4) . ?
C37 C42 1.389(5) . ?
C44 H25 0.9500 . ?
C44 C43 1.394(4) . ?
C44 C45 1.374(5) . ?
C43 C36 1.491(4) . ?
C43 C48 1.396(4) . ?
C27 C1_1 1.49(3) . ?
C45 H26 0.9500 . ?
C45 C46 1.384(5) . ?
C30 C35 1.388(5) . ?
C30 C31 1.382(5) . ?
C42 H24 0.9500 . ?
C42 C41 1.401(5) . ?
C48 H29 0.9500 . ?
C48 C47 1.379(5) . ?
C33 H17 0.9500 . ?
C33 C34 1.366(7) . ?
C33 C32 1.368(7) . ?
C35 H19 0.9500 . ?
C35 C34 1.386(5) . ?
C46 H27 0.9500 . ?
C46 C47 1.390(6) . ?
C39 H21 0.9500 . ?
C39 C40 1.383(6) . ?
C34 H18 0.9500 . ?
C41 H23 0.9500 . ?
C41 C40 1.358(6) . ?
C47 H28 0.9500 . ?
C31 H15 0.9500 . ?
C31 C32 1.410(5) . ?
C32 H16 0.9500 . ?
C40 H22 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2_1 1.39(2) . ?
C3 C4_1 1.392(14) . ?
C1_1 C2_1 1.51(3) . ?
C1_1 C26_1 1.24(4) . ?
C2_1 H2_1 0.9500 . ?
C4_1 C25_1 1.421(14) . ?
C4_1 C5_1 1.426(10) . ?
C25_1 C26_1 1.372(18) . ?
C25_1 C24_1 1.441(11) . ?
C26_1 H1_1 0.9500 . ?
C5_1 H4_1 0.9500 . ?
C5_1 C6_1 1.353(12) . ?
C6_1 H5_1 0.9500 . ?
C6_1 C7_1 1.48(3) . ?
C7_1 C24_1 1.45(4) . ?
C7_1 C8_1 1.30(4) . ?
C24_1 C23_1 1.439(11) . ?
C8_1 H6_1 0.9500 . ?
C8_1 C9_1 1.33(2) . ?
C9_1 H7_1 0.9500 . ?
C9_1 C10_1 1.434(14) . ?
C10_1 C23_1 1.446(13) . ?
C10_1 C11_1 1.423(11) . ?
C23_1 C22_1 1.422(16) . ?
C11_1 H8_1 0.9500 . ?
C11_1 C12_1 1.29(2) . ?
C12_1 H9_1 0.9500 . ?
C12_1 C13_1 1.46(2) . ?
C13_1 C22_1 1.381(12) . ?
C13_1 C14_1 1.46(3) . ?
C22_1 C21_1 1.445(14) . ?
C21_1 C16_1 1.437(13) . ?
C21_1 C20_1 1.410(19) . ?
C16_1 C15_1 1.406(13) . ?
C16_1 C17_1 1.379(15) . ?
C15_1 H11_1 0.9500 . ?
C15_1 C14_1 1.27(4) . ?
C14_1 H10_1 0.9500 . ?
C17_1 H12_1 1.03(9) . ?
C17_1 C18_1 1.38(2) . ?
C18_1 H13_1 0.9500 . ?
C18_1 C19_1 1.38(4) . ?
C19_1 C20_1 1.51(4) . ?
C20_1 H14_1 0.72(7) . ?

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
C37 C38 H20 119.3 . . ?
C39 C38 H20 119.3 . . ?
C39 C38 C37 121.4(3) . . ?
C27 C28 C29 172.1(3) . . ?
C28 C29 C30 114.0(3) . . ?
C36 C29 C28 122.1(3) . . ?
C36 C29 C30 123.8(3) . . ?
C38 C37 C36 122.5(3) . . ?
C38 C37 C42 118.2(3) . . ?
C42 C37 C36 119.3(3) . . ?
C43 C44 H25 119.2 . . ?
C45 C44 H25 119.2 . . ?
C45 C44 C43 121.5(3) . . ?
C44 C43 C36 119.3(3) . . ?
C44 C43 C48 117.7(3) . . ?
C48 C43 C36 122.9(3) . . ?
C29 C36 C37 121.5(3) . . ?
C29 C36 C43 122.6(3) . . ?
C37 C36 C43 115.9(3) . . ?
C28 C27 C1_1 176.4(15) . . ?
C44 C45 H26 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C46 C45 H26 120.0 . . ?
C35 C30 C29 122.2(3) . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 C35 118.4(3) . . ?
C37 C42 H24 119.9 . . ?
C37 C42 C41 120.2(3) . . ?
C41 C42 H24 119.9 . . ?
C43 C48 H29 119.5 . . ?
C47 C48 C43 121.1(3) . . ?
C47 C48 H29 119.5 . . ?
C34 C33 H17 120.0 . . ?
C34 C33 C32 120.1(4) . . ?
C32 C33 H17 120.0 . . ?
C30 C35 H19 119.3 . . ?
C34 C35 C30 121.4(4) . . ?
C34 C35 H19 119.3 . . ?
C45 C46 H27 120.2 . . ?
C45 C46 C47 119.6(3) . . ?
C47 C46 H27 120.2 . . ?
C38 C39 H21 120.2 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H21 120.2 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H18 120.1 . . ?
C35 C34 H18 120.1 . . ?
C42 C41 H23 119.8 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H23 119.8 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H28 120.0 . . ?
C46 C47 H28 120.0 . . ?
C30 C31 H15 120.2 . . ?
C30 C31 C32 119.7(4) . . ?
C32 C31 H15 120.2 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H16 119.8 . . ?
C31 C32 H16 119.8 . . ?
C39 C40 H22 119.9 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H22 119.9 . . ?
C2_1 C3 H3 119.5 . . ?
C2_1 C3 C4_1 120.9(10) . . ?
C4_1 C3 H3 119.5 . . ?
C27 C1_1 C2_1 107(3) . . ?
C26_1 C1_1 C27 132(2) . . ?
C26_1 C1_1 C2_1 121(2) . . ?
C3 C2_1 C1_1 115.0(17) . . ?
C3 C2_1 H2_1 122.5 . . ?
C1_1 C2_1 H2_1 122.5 . . ?
C3 C4_1 C25_1 120.3(8) . . ?
C3 C4_1 C5_1 117.8(11) . . ?
C25_1 C4_1 C5_1 121.8(12) . . ?
C4_1 C25_1 C24_1 118.1(9) . . ?
C26_1 C25_1 C4_1 116.7(10) . . ?
C26_1 C25_1 C24_1 125.1(12) . . ?
C1_1 C26_1 C25_1 125.3(16) . . ?
C1_1 C26_1 H1_1 117.4 . . ?
C25_1 C26_1 H1_1 117.4 . . ?
C4_1 C5_1 H4_1 121.2 . . ?
C6_1 C5_1 C4_1 117.7(10) . . ?
C6_1 C5_1 H4_1 121.2 . . ?
C5_1 C6_1 H5_1 117.2 . . ?
C5_1 C6_1 C7_1 125.5(17) . . ?
C7_1 C6_1 H5_1 117.2 . . ?
C24_1 C7_1 C6_1 114(3) . . ?
C8_1 C7_1 C6_1 121(3) . . ?
C8_1 C7_1 C24_1 126(3) . . ?
C25_1 C24_1 C7_1 120.5(17) . . ?
C23_1 C24_1 C25_1 123.2(8) . . ?
C23_1 C24_1 C7_1 116.2(17) . . ?
C7_1 C8_1 H6_1 120.5 . . ?
C7_1 C8_1 C9_1 119.0(16) . . ?
C9_1 C8_1 H6_1 120.5 . . ?
C8_1 C9_1 H7_1 119.3 . . ?
C8_1 C9_1 C10_1 121.4(14) . . ?
C10_1 C9_1 H7_1 119.3 . . ?
C9_1 C10_1 C23_1 120.6(13) . . ?
C11_1 C10_1 C9_1 122.1(11) . . ?
C11_1 C10_1 C23_1 117.1(10) . . ?
C24_1 C23_1 C10_1 114.1(10) . . ?
C22_1 C23_1 C24_1 128.3(10) . . ?
C22_1 C23_1 C10_1 117.6(7) . . ?
C10_1 C11_1 H8_1 119.1 . . ?
C12_1 C11_1 C10_1 121.7(11) . . ?
C12_1 C11_1 H8_1 119.1 . . ?
C11_1 C12_1 H9_1 118.3 . . ?
C11_1 C12_1 C13_1 123.5(10) . . ?
C13_1 C12_1 H9_1 118.3 . . ?
C22_1 C13_1 C12_1 115.7(10) . . ?
C22_1 C13_1 C14_1 116.9(16) . . ?
C14_1 C13_1 C12_1 127.2(16) . . ?
C23_1 C22_1 C21_1 120.6(9) . . ?
C13_1 C22_1 C23_1 120.5(8) . . ?
C13_1 C22_1 C21_1 118.9(9) . . ?
C16_1 C21_1 C22_1 117.3(9) . . ?
C20_1 C21_1 C22_1 127.0(10) . . ?
C20_1 C21_1 C16_1 115.4(9) . . ?
C15_1 C16_1 C21_1 120.2(11) . . ?
C17_1 C16_1 C21_1 119.7(9) . . ?
C17_1 C16_1 C15_1 119.9(12) . . ?
C16_1 C15_1 H11_1 120.4 . . ?
C14_1 C15_1 C16_1 119.1(17) . . ?
C14_1 C15_1 H11_1 120.4 . . ?
C13_1 C14_1 H10_1 117.5 . . ?
C15_1 C14_1 C13_1 125(3) . . ?
C15_1 C14_1 H10_1 117.5 . . ?
C16_1 C17_1 H12_1 115(5) . . ?
C18_1 C17_1 C16_1 123.3(13) . . ?
C18_1 C17_1 H12_1 122(5) . . ?
C17_1 C18_1 H13_1 118.5 . . ?
C17_1 C18_1 C19_1 123(2) . . ?
C19_1 C18_1 H13_1 118.5 . . ?
C18_1 C19_1 C20_1 113(2) . . ?
C21_1 C20_1 C19_1 124.5(15) . . ?
C21_1 C20_1 H14_1 111(6) . . ?
C19_1 C20_1 H14_1 124(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 1960876'
loop_
_audit_author_name
_audit_author_address
'Chengshuo Shen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_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         'C46 H30'
_chemical_formula_sum            'C46 H30'
_chemical_formula_weight         582.70
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.937(3)
_cell_length_b                   9.0510(14)
_cell_length_c                   23.053(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.336(9)
_cell_angle_gamma                90
_cell_volume                     3091.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.310
_cell_measurement_theta_min      3.865
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0547 after correction. The Ratio of minimum to maximum transmission is 0.8862. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30414
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.389
_diffrn_reflns_theta_min         3.866
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4430
_reflns_number_total             5631
_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       'Bruker APEX2'
_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         0.459
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.084
_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)+(0.0569P)²+1.7815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2A(0.05) H3A(0.066) H4A(0.083) H5A(0.084) H7A(0.081) H8A(0.08)
 H11A(0.076) H12A(0.073) H15A(0.066) H16A(0.063) H19A(0.053) H20A(0.05)
 H24A(0.053) H25A(0.051) H26A(0.044) H29A(0.078) H30A(0.096) H31A(0.099)
 H32A(0.08) H33A(0.062) H36A(0.065) H37A(0.065) H38A(0.074) H39A(0.065)
 H40A(0.056) H42A(0.056) H43A(0.065) H44A(0.069) H45A(0.061) H46A(0.051)
 Fixed X: H2A(0.2494) H3A(0.3648) H4A(0.3322) H5A(0.1863) H7A(0.0259) H8A(-
 0.0832) H11A(-0.1332) H12A(-0.1003) H15A(-0.0041) H16A(0.1243) H19A(0.2458)
 H20A(0.3271) H24A(0.2802) H25A(0.1465) H26A(0.0851) H29A(0.4317) H30A(0.5451)
 H31A(0.631) H32A(0.6057) H33A(0.4965) H36A(0.3566) H37A(0.2294) H38A(0.1055)
 H39A(0.1076) H40A(0.2314) H42A(0.4256) H43A(0.5618) H44A(0.6911) H45A(0.6853)
 H46A(0.5518)
 Fixed Y: H2A(0.263) H3A(0.0971) H4A(-0.1418) H5A(-0.2011) H7A(-0.134)
 H8A(0.0438) H11A(0.2972) H12A(0.5331) H15A(0.7083) H16A(0.7614) H19A(0.6765)
 H20A(0.4932) H24A(-0.0076) H25A(-0.059) H26A(0.116) H29A(0.1391) H30A(0.2329)
 H31A(0.4366) H32A(0.5482) H33A(0.4572) H36A(-0.0133) H37A(-0.0675)
 H38A(0.0896) H39A(0.305) H40A(0.3597) H42A(0.324) H43A(0.33) H44A(0.2266)
 H45A(0.1111) H46A(0.1069)
 Fixed Z: H2A(0.4286) H3A(0.421) H4A(0.3839) H5A(0.3459) H7A(0.3202)
 H8A(0.3108) H11A(0.3256) H12A(0.3555) H15A(0.4145) H16A(0.476) H19A(0.5511)
 H20A(0.6004) H24A(0.6256) H25A(0.5641) H26A(0.4972) H29A(0.5424) H30A(0.4887)
 H31A(0.5251) H32A(0.6105) H33A(0.6635) H36A(0.767) H37A(0.8144) H38A(0.8035)
 H39A(0.7493) H40A(0.7025) H42A(0.8056) H43A(0.8683) H44A(0.839) H45A(0.75)
 H46A(0.6859)
;
_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
C1 C 0.14431(14) 0.1306(2) 0.39366(8) 0.0395(5) Uani 1 1 d . . . . .
C2 C 0.23549(14) 0.1678(3) 0.41253(8) 0.0414(5) Uani 1 1 d . . . . .
H2A H 0.2494 0.2630 0.4286 0.050 Uiso 1 1 calc R U . . .
C3 C 0.30418(17) 0.0695(3) 0.40812(10) 0.0549(6) Uani 1 1 d . . . . .
H3A H 0.3648 0.0971 0.4210 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2852(2) -0.0714(3) 0.38473(12) 0.0695(8) Uani 1 1 d . . . . .
H4A H 0.3322 -0.1418 0.3839 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1986(2) -0.1067(3) 0.36309(12) 0.0698(8) Uani 1 1 d . . . . .
H5A H 0.1863 -0.2011 0.3459 0.084 Uiso 1 1 calc R U . . .
C6 C 0.12706(18) -0.0071(3) 0.36562(10) 0.0535(6) Uani 1 1 d . . . . .
C7 C 0.0387(2) -0.0390(3) 0.33667(11) 0.0671(8) Uani 1 1 d . . . . .
H7A H 0.0259 -0.1340 0.3202 0.081 Uiso 1 1 calc R U . . .
C8 C -0.02624(19) 0.0644(4) 0.33260(11) 0.0668(8) Uani 1 1 d . . . . .
H8A H -0.0832 0.0438 0.3108 0.080 Uiso 1 1 calc R U . . .
C9 C -0.01165(15) 0.2038(3) 0.36019(10) 0.0524(6) Uani 1 1 d . . . . .
C10 C 0.06969(13) 0.2324(2) 0.39679(8) 0.0396(5) Uani 1 1 d . . . . .
C11 C -0.07701(15) 0.3184(4) 0.34827(11) 0.0631(8) Uani 1 1 d . . . . .
H11A H -0.1332 0.2972 0.3256 0.076 Uiso 1 1 calc R U . . .
C12 C -0.06018(16) 0.4552(4) 0.36863(11) 0.0604(7) Uani 1 1 d . . . . .
H12A H -0.1003 0.5331 0.3555 0.073 Uiso 1 1 calc R U . . .
C13 C 0.01693(14) 0.4856(3) 0.40959(9) 0.0465(6) Uani 1 1 d . . . . .
C14 C 0.07600(13) 0.3678(2) 0.43011(8) 0.0376(5) Uani 1 1 d . . . . .
C15 C 0.03534(17) 0.6306(3) 0.42909(10) 0.0551(6) Uani 1 1 d . . . . .
H15A H -0.0041 0.7083 0.4145 0.066 Uiso 1 1 calc R U . . .
C16 C 0.10762(17) 0.6615(3) 0.46791(10) 0.0527(6) Uani 1 1 d . . . . .
H16A H 0.1243 0.7614 0.4760 0.063 Uiso 1 1 calc R U . . .
C17 C 0.15960(14) 0.5448(2) 0.49705(9) 0.0414(5) Uani 1 1 d . . . . .
C18 C 0.13839(12) 0.3964(2) 0.48233(8) 0.0347(4) Uani 1 1 d . . . . .
C19 C 0.23034(15) 0.5764(3) 0.54236(9) 0.0444(5) Uani 1 1 d . . . . .
H19A H 0.2458 0.6765 0.5511 0.053 Uiso 1 1 calc R U . . .
C20 C 0.27599(14) 0.4688(2) 0.57316(9) 0.0414(5) Uani 1 1 d . . . . .
H20A H 0.3271 0.4932 0.6004 0.050 Uiso 1 1 calc R U . . .
C21 C 0.24894(13) 0.3178(2) 0.56566(8) 0.0362(4) Uani 1 1 d . . . . .
C22 C 0.17521(12) 0.2817(2) 0.52266(8) 0.0336(4) Uani 1 1 d . . . . .
C23 C 0.29079(14) 0.2058(2) 0.60279(8) 0.0393(5) Uani 1 1 d . . . . .
C24 C 0.25275(15) 0.0678(3) 0.60075(9) 0.0441(5) Uani 1 1 d . . . . .
H24A H 0.2802 -0.0076 0.6256 0.053 Uiso 1 1 calc R U . . .
C25 C 0.17410(15) 0.0354(2) 0.56277(9) 0.0423(5) Uani 1 1 d . . . . .
H25A H 0.1465 -0.0590 0.5641 0.051 Uiso 1 1 calc R U . . .
C26 C 0.13703(13) 0.1398(2) 0.52374(8) 0.0365(5) Uani 1 1 d . . . . .
H26A H 0.0851 0.1160 0.4972 0.044 Uiso 1 1 calc R U . . .
C27 C 0.37836(14) 0.2368(2) 0.64124(9) 0.0407(5) Uani 1 1 d . . . . .
C28 C 0.45332(14) 0.2880(3) 0.60929(9) 0.0463(5) Uani 1 1 d . . . . .
C29 C 0.46723(17) 0.2216(4) 0.55665(11) 0.0646(7) Uani 1 1 d . . . . .
H29A H 0.4317 0.1391 0.5424 0.078 Uiso 1 1 calc R U . . .
C30 C 0.5347(2) 0.2776(5) 0.52447(12) 0.0798(10) Uani 1 1 d . . . . .
H30A H 0.5451 0.2329 0.4887 0.096 Uiso 1 1 calc R U . . .
C31 C 0.5853(2) 0.3991(5) 0.54625(14) 0.0825(10) Uani 1 1 d . . . . .
H31A H 0.6310 0.4366 0.5251 0.099 Uiso 1 1 calc R U . . .
C32 C 0.57098(17) 0.4645(4) 0.59661(13) 0.0669(8) Uani 1 1 d . . . . .
H32A H 0.6057 0.5482 0.6105 0.080 Uiso 1 1 calc R U . . .
C33 C 0.50587(14) 0.4100(3) 0.62793(11) 0.0517(6) Uani 1 1 d . . . . .
H33A H 0.4965 0.4572 0.6635 0.062 Uiso 1 1 calc R U . . .
C34 C 0.38648(14) 0.2139(2) 0.69911(9) 0.0397(5) Uani 1 1 d . . . . .
C35 C 0.30567(14) 0.1780(2) 0.72908(8) 0.0396(5) Uani 1 1 d . . . . .
C36 C 0.30594(18) 0.0510(3) 0.76294(10) 0.0545(4) Uani 1 1 d . . . . .
H36A H 0.3566 -0.0133 0.7670 0.065 Uiso 1 1 calc R U . . .
C37 C 0.23016(17) 0.0189(3) 0.79114(10) 0.0545(4) Uani 1 1 d . . . . .
H37A H 0.2294 -0.0675 0.8144 0.065 Uiso 1 1 calc R U . . .
C38 C 0.15700(17) 0.1129(3) 0.78502(11) 0.0614(7) Uani 1 1 d . . . . .
H38A H 0.1055 0.0896 0.8035 0.074 Uiso 1 1 calc R U . . .
C39 C 0.15777(16) 0.2397(3) 0.75257(11) 0.0546(6) Uani 1 1 d . . . . .
H39A H 0.1076 0.3050 0.7493 0.065 Uiso 1 1 calc R U . . .
C40 C 0.23122(15) 0.2717(3) 0.72498(9) 0.0463(5) Uani 1 1 d . . . . .
H40A H 0.2314 0.3597 0.7025 0.056 Uiso 1 1 calc R U . . .
C41 C 0.47462(13) 0.2178(2) 0.73802(9) 0.0377(5) Uani 1 1 d . . . . .
C42 C 0.47849(16) 0.2821(2) 0.79347(10) 0.0468(5) Uani 1 1 d . . . . .
H42A H 0.4256 0.3240 0.8056 0.056 Uiso 1 1 calc R U . . .
C43 C 0.55937(17) 0.2850(3) 0.83090(10) 0.0544(6) Uani 1 1 d . . . . .
H43A H 0.5618 0.3300 0.8683 0.065 Uiso 1 1 calc R U . . .
C44 C 0.63576(17) 0.2228(3) 0.81365(11) 0.0573(7) Uani 1 1 d . . . . .
H44A H 0.6911 0.2266 0.8390 0.069 Uiso 1 1 calc R U . . .
C45 C 0.63255(15) 0.1563(3) 0.76097(11) 0.0506(6) Uani 1 1 d . . . . .
H45A H 0.6853 0.1111 0.7500 0.061 Uiso 1 1 calc R U . . .
C46 C 0.55293(14) 0.1535(2) 0.72292(9) 0.0422(5) Uani 1 1 d . . . . .
H46A H 0.5518 0.1069 0.6859 0.051 Uiso 1 1 calc R U . . .


_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
C1 C2 1.416(3) . ?
C1 C6 1.413(3) . ?
C1 C10 1.455(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.372(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.399(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.364(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.405(4) . ?
C6 C7 1.430(4) . ?
C7 H7A 0.9500 . ?
C7 C8 1.343(4) . ?
C8 H8A 0.9500 . ?
C8 C9 1.417(4) . ?
C9 C10 1.412(3) . ?
C9 C11 1.427(4) . ?
C10 C14 1.443(3) . ?
C11 H11A 0.9500 . ?
C11 C12 1.336(4) . ?
C12 H12A 0.9500 . ?
C12 C13 1.420(3) . ?
C13 C14 1.426(3) . ?
C13 C15 1.404(4) . ?
C14 C18 1.449(3) . ?
C15 H15A 0.9500 . ?
C15 C16 1.341(4) . ?
C16 H16A 0.9500 . ?
C16 C17 1.427(3) . ?
C17 C18 1.411(3) . ?
C17 C19 1.417(3) . ?
C18 C22 1.454(3) . ?
C19 H19A 0.9500 . ?
C19 C20 1.339(3) . ?
C20 H20A 0.9500 . ?
C20 C21 1.429(3) . ?
C21 C22 1.422(3) . ?
C21 C23 1.419(3) . ?
C22 C26 1.408(3) . ?
C23 C24 1.371(3) . ?
C23 C27 1.510(3) . ?
C24 H24A 0.9500 . ?
C24 C25 1.404(3) . ?
C25 H25A 0.9500 . ?
C25 C26 1.372(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.491(3) . ?
C27 C34 1.340(3) . ?
C28 C29 1.394(3) . ?
C28 C33 1.391(3) . ?
C29 H29A 0.9500 . ?
C29 C30 1.419(4) . ?
C30 H30A 0.9500 . ?
C30 C31 1.392(5) . ?
C31 H31A 0.9500 . ?
C31 C32 1.345(5) . ?
C32 H32A 0.9500 . ?
C32 C33 1.375(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.501(3) . ?
C34 C41 1.496(3) . ?
C35 C36 1.389(3) . ?
C35 C40 1.392(3) . ?
C36 H36A 0.9500 . ?
C36 C37 1.406(3) . ?
C37 H37A 0.9500 . ?
C37 C38 1.378(4) . ?
C38 H38A 0.9500 . ?
C38 C39 1.371(4) . ?
C39 H39A 0.9500 . ?
C39 C40 1.368(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.399(3) . ?
C41 C46 1.390(3) . ?
C42 H42A 0.9500 . ?
C42 C43 1.392(3) . ?
C43 H43A 0.9500 . ?
C43 C44 1.376(4) . ?
C44 H44A 0.9500 . ?
C44 C45 1.351(4) . ?
C45 H45A 0.9500 . ?
C45 C46 1.385(3) . ?
C46 H46A 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
C2 C1 C10 123.16(19) . . ?
C6 C1 C2 117.5(2) . . ?
C6 C1 C10 119.0(2) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 H3A 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 H5A 119.2 . . ?
C4 C5 C6 121.7(3) . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C7 119.7(2) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 120.8(3) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 H8A 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C9 C8 H8A 119.3 . . ?
C8 C9 C11 119.9(2) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 C11 119.8(2) . . ?
C9 C10 C1 117.4(2) . . ?
C9 C10 C14 117.8(2) . . ?
C14 C10 C1 124.45(18) . . ?
C9 C11 H11A 119.6 . . ?
C12 C11 C9 120.8(2) . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C11 C12 C13 120.9(2) . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C14 119.4(2) . . ?
C15 C13 C12 120.2(2) . . ?
C15 C13 C14 120.4(2) . . ?
C10 C14 C18 125.85(18) . . ?
C13 C14 C10 117.57(18) . . ?
C13 C14 C18 116.57(19) . . ?
C13 C15 H15A 119.4 . . ?
C16 C15 C13 121.1(2) . . ?
C16 C15 H15A 119.4 . . ?
C15 C16 H16A 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 C19 119.52(19) . . ?
C19 C17 C16 120.5(2) . . ?
C14 C18 C22 123.68(19) . . ?
C17 C18 C14 118.09(18) . . ?
C17 C18 C22 118.08(18) . . ?
C17 C19 H19A 119.2 . . ?
C20 C19 C17 121.7(2) . . ?
C20 C19 H19A 119.2 . . ?
C19 C20 H20A 119.5 . . ?
C19 C20 C21 120.9(2) . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 119.05(18) . . ?
C23 C21 C20 120.91(19) . . ?
C23 C21 C22 119.91(19) . . ?
C21 C22 C18 118.55(18) . . ?
C26 C22 C18 122.83(18) . . ?
C26 C22 C21 118.47(18) . . ?
C21 C23 C27 120.22(19) . . ?
C24 C23 C21 118.78(19) . . ?
C24 C23 C27 120.91(18) . . ?
C23 C24 H24A 119.3 . . ?
C23 C24 C25 121.48(19) . . ?
C25 C24 H24A 119.3 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25A 120.0 . . ?
C22 C26 H26A 119.7 . . ?
C25 C26 C22 120.66(19) . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C23 114.63(17) . . ?
C34 C27 C23 121.15(19) . . ?
C34 C27 C28 124.18(19) . . ?
C29 C28 C27 120.1(2) . . ?
C33 C28 C27 121.6(2) . . ?
C33 C28 C29 118.1(2) . . ?
C28 C29 H29A 120.1 . . ?
C28 C29 C30 119.7(3) . . ?
C30 C29 H29A 120.1 . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30A 120.6 . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 H32A 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C33 C32 H32A 120.1 . . ?
C28 C33 H33A 118.9 . . ?
C32 C33 C28 122.1(3) . . ?
C32 C33 H33A 118.9 . . ?
C27 C34 C35 121.06(18) . . ?
C27 C34 C41 123.65(19) . . ?
C41 C34 C35 115.27(17) . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 C40 119.2(2) . . ?
C40 C35 C34 121.28(19) . . ?
C35 C36 H36A 120.5 . . ?
C35 C36 C37 119.1(2) . . ?
C37 C36 H36A 120.5 . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38A 119.6 . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39A 120.2 . . ?
C35 C40 H40A 119.3 . . ?
C39 C40 C35 121.4(2) . . ?
C39 C40 H40A 119.3 . . ?
C42 C41 C34 119.21(19) . . ?
C46 C41 C34 123.00(19) . . ?
C46 C41 C42 117.72(19) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H42A 119.8 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43A 120.0 . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C44 C45 C46 120.4(2) . . ?
C46 C45 H45A 119.8 . . ?
C41 C46 H46A 119.5 . . ?
C45 C46 C41 121.1(2) . . ?
C45 C46 H46A 119.5 . . ?

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
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C6 C7 C8 4.4(4) . . . . ?
C1 C10 C14 C13 151.24(19) . . . . ?
C1 C10 C14 C18 -27.6(3) . . . . ?
C2 C1 C6 C5 6.6(3) . . . . ?
C2 C1 C6 C7 -169.0(2) . . . . ?
C2 C1 C10 C9 159.4(2) . . . . ?
C2 C1 C10 C14 -14.0(3) . . . . ?
C2 C3 C4 C5 4.0(4) . . . . ?
C3 C4 C5 C6 -2.4(4) . . . . ?
C4 C5 C6 C1 -3.0(4) . . . . ?
C4 C5 C6 C7 172.5(3) . . . . ?
C5 C6 C7 C8 -171.1(3) . . . . ?
C6 C1 C2 C3 -5.1(3) . . . . ?
C6 C1 C10 C9 -14.5(3) . . . . ?
C6 C1 C10 C14 172.11(19) . . . . ?
C6 C7 C8 C9 -4.6(4) . . . . ?
C7 C8 C9 C10 -5.3(4) . . . . ?
C7 C8 C9 C11 171.1(2) . . . . ?
C8 C9 C10 C1 14.6(3) . . . . ?
C8 C9 C10 C14 -171.5(2) . . . . ?
C8 C9 C11 C12 -172.5(2) . . . . ?
C9 C10 C14 C13 -22.2(3) . . . . ?
C9 C10 C14 C18 159.02(19) . . . . ?
C9 C11 C12 C13 -9.4(4) . . . . ?
C10 C1 C2 C3 -179.08(19) . . . . ?
C10 C1 C6 C5 -179.2(2) . . . . ?
C10 C1 C6 C7 5.2(3) . . . . ?
C10 C9 C11 C12 3.8(4) . . . . ?
C10 C14 C18 C17 156.91(19) . . . . ?
C10 C14 C18 C22 -27.8(3) . . . . ?
C11 C9 C10 C1 -161.7(2) . . . . ?
C11 C9 C10 C14 12.1(3) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C11 C12 C13 C15 177.9(2) . . . . ?
C12 C13 C14 C10 17.1(3) . . . . ?
C12 C13 C14 C18 -163.96(19) . . . . ?
C12 C13 C15 C16 179.8(2) . . . . ?
C13 C14 C18 C17 -21.9(3) . . . . ?
C13 C14 C18 C22 153.43(18) . . . . ?
C13 C15 C16 C17 -9.7(3) . . . . ?
C14 C13 C15 C16 -1.0(3) . . . . ?
C14 C18 C22 C21 167.59(17) . . . . ?
C14 C18 C22 C26 -17.1(3) . . . . ?
C15 C13 C14 C10 -162.09(19) . . . . ?
C15 C13 C14 C18 16.8(3) . . . . ?
C15 C16 C17 C18 4.0(3) . . . . ?
C15 C16 C17 C19 -173.5(2) . . . . ?
C16 C17 C18 C14 12.1(3) . . . . ?
C16 C17 C18 C22 -163.54(18) . . . . ?
C16 C17 C19 C20 175.3(2) . . . . ?
C17 C18 C22 C21 -17.1(3) . . . . ?
C17 C18 C22 C26 158.22(18) . . . . ?
C17 C19 C20 C21 -6.6(3) . . . . ?
C18 C17 C19 C20 -2.3(3) . . . . ?
C18 C22 C26 C25 -179.80(18) . . . . ?
C19 C17 C18 C14 -170.36(17) . . . . ?
C19 C17 C18 C22 14.0(3) . . . . ?
C19 C20 C21 C22 3.2(3) . . . . ?
C19 C20 C21 C23 -172.84(19) . . . . ?
C20 C21 C22 C18 8.7(3) . . . . ?
C20 C21 C22 C26 -166.85(18) . . . . ?
C20 C21 C23 C24 168.84(19) . . . . ?
C20 C21 C23 C27 -14.5(3) . . . . ?
C21 C22 C26 C25 -4.5(3) . . . . ?
C21 C23 C24 C25 0.3(3) . . . . ?
C21 C23 C27 C28 -56.9(3) . . . . ?
C21 C23 C27 C34 125.3(2) . . . . ?
C22 C21 C23 C24 -7.2(3) . . . . ?
C22 C21 C23 C27 169.52(17) . . . . ?
C23 C21 C22 C18 -175.26(17) . . . . ?
C23 C21 C22 C26 9.2(3) . . . . ?
C23 C24 C25 C26 4.5(3) . . . . ?
C23 C27 C28 C29 -41.8(3) . . . . ?
C23 C27 C28 C33 132.5(2) . . . . ?
C23 C27 C34 C35 -9.0(3) . . . . ?
C23 C27 C34 C41 169.28(19) . . . . ?
C24 C23 C27 C28 119.7(2) . . . . ?
C24 C23 C27 C34 -58.1(3) . . . . ?
C24 C25 C26 C22 -2.3(3) . . . . ?
C27 C23 C24 C25 -176.38(19) . . . . ?
C27 C28 C29 C30 175.7(2) . . . . ?
C27 C28 C33 C32 -175.3(2) . . . . ?
C27 C34 C35 C36 124.9(2) . . . . ?
C27 C34 C35 C40 -56.9(3) . . . . ?
C27 C34 C41 C42 140.7(2) . . . . ?
C27 C34 C41 C46 -42.6(3) . . . . ?
C28 C27 C34 C35 173.4(2) . . . . ?
C28 C27 C34 C41 -8.3(3) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C28 C33 C32 -0.9(3) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C31 C32 C33 C28 -0.1(4) . . . . ?
C33 C28 C29 C30 1.1(4) . . . . ?
C34 C27 C28 C29 135.9(2) . . . . ?
C34 C27 C28 C33 -49.8(3) . . . . ?
C34 C35 C36 C37 179.6(2) . . . . ?
C34 C35 C40 C39 -179.6(2) . . . . ?
C34 C41 C42 C43 179.0(2) . . . . ?
C34 C41 C46 C45 -178.3(2) . . . . ?
C35 C34 C41 C42 -40.9(3) . . . . ?
C35 C34 C41 C46 135.8(2) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C35 C40 C39 -1.4(3) . . . . ?
C36 C37 C38 C39 -1.4(4) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C38 C39 C40 C35 0.0(3) . . . . ?
C40 C35 C36 C37 1.3(3) . . . . ?
C41 C34 C35 C36 -53.6(3) . . . . ?
C41 C34 C35 C40 124.6(2) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C41 C46 C45 -1.5(3) . . . . ?
C42 C43 C44 C45 -1.2(4) . . . . ?
C43 C44 C45 C46 1.8(4) . . . . ?
C44 C45 C46 C41 -0.4(3) . . . . ?
C46 C41 C42 C43 2.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1960875'
loop_
_audit_author_name
_audit_author_address
'Chengshuo Shen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-06-04
_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         'C66 H44'
_chemical_formula_sum            'C66 H44'
_chemical_formula_weight         837.01
_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                   9.9178(2)
_cell_length_b                   13.4025(2)
_cell_length_c                   18.3363(3)
_cell_angle_alpha                75.1790(10)
_cell_angle_beta                 75.4010(10)
_cell_angle_gamma                78.5690(10)
_cell_volume                     2256.75(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.227
_cell_measurement_theta_min      2.551
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0712 before and 0.0521 after correction. The Ratio of minimum to maximum transmission is 0.9412. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41740
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_min         2.551
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                6686
_reflns_number_total             8227
_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         0.242
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.043
_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)+(0.0484P)²+0.5485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.029) H14(0.028) H3(0.036) H2(0.035) H34(0.037) H44(0.037)
 H39(0.037) H12(0.036) H35(0.037) H11(0.037) H8(0.039) H13(0.036) H40(0.037)
 H10(0.038) H30(0.038) H4(0.04) H9(0.039) H41(0.043) H7(0.041) H36(0.044)
 H20(0.042) H43(0.045) H25(0.044) H38(0.044) H5(0.042) H31(0.047) H29(0.045)
 H6(0.043) H15(0.047) H42(0.047) H37(0.046) H33(0.047) H24(0.042) H21(0.051)
 H19(0.048) H23(0.051) H32(0.051) H26(0.055) H22(0.055) H16(0.065) H28(0.06)
 H27(0.061) H18(0.067) H17(0.07)
 Fixed X: H1(0.4445) H14(0.652) H3(0.8649) H2(0.6599) H34(0.7687) H44(0.927)
 H39(0.8596) H12(0.2469) H35(1.0298) H11(0.0969) H8(0.3874) H13(0.4653)
 H40(0.5262) H10(0.0802) H30(0.7697) H4(0.9916) H9(0.1891) H41(0.4592)
 H7(0.6354) H36(1.2394) H20(0.1817) H43(0.8574) H25(0.3754) H38(1.0681)
 H5(0.9816) H31(0.8483) H29(0.1551) H6(0.8495) H15(0.5156) H42(0.6222)
 H37(1.2582) H33(0.8434) H24(0.0257) H21(-0.0385) H19(0.3142) H23(-0.1971)
 H32(0.8841) H26(0.3762) H22(-0.2304) H16(0.549) H28(0.1651) H27(0.2731)
 H18(0.3457) H17(0.4625)
 Fixed Y: H1(0.7425) H14(0.5115) H3(0.8322) H2(0.8753) H34(0.3446) H44(0.217)
 H39(0.1408) H12(0.5078) H35(0.3966) H11(0.5673) H8(0.6293) H13(0.4512)
 H40(0.2717) H10(0.5907) H30(0.6072) H4(0.7607) H9(0.6213) H41(0.1601)
 H7(0.6501) H36(0.3283) H20(0.76) H43(0.1107) H25(1.0367) H38(0.0736)
 H5(0.7057) H31(0.6907) H29(0.8116) H6(0.6588) H15(0.6899) H42(0.0822)
 H37(0.1684) H33(0.4298) H24(0.9964) H21(0.7645) H19(0.985) H23(0.9945)
 H32(0.6019) H26(1.1017) H22(0.8804) H16(0.6874) H28(0.874) H27(1.0192)
 H18(0.9799) H17(0.8311)
 Fixed Z: H1(0.6646) H14(0.6675) H3(0.6809) H2(0.7659) H34(0.9469) H44(0.6827)
 H39(0.8791) H12(0.8643) H35(0.75) H11(0.7672) H8(0.4046) H13(0.8943)
 H40(0.8015) H10(0.6413) H30(0.7779) H4(0.5663) H9(0.5021) H41(0.7426)
 H7(0.3576) H36(0.7921) H20(0.8939) H43(0.62) H25(0.6537) H38(0.9217) H5(0.46)
 H31(0.8531) H29(0.6572) H6(0.381) H15(0.8746) H42(0.6503) H37(0.879)
 H33(1.022) H24(0.7366) H21(0.9756) H19(0.8621) H23(0.8164) H32(0.9756)
 H26(0.5232) H22(0.937) H16(0.9966) H28(0.5251) H27(0.4586) H18(0.9842)
 H17(1.0521)
;
_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
C23 C 0.42169(14) 0.60161(10) 0.60837(8) 0.0233(3) Uani 1 1 d . . . . .
C2 C 0.52902(14) 0.81629(10) 0.72157(8) 0.0251(3) Uani 1 1 d . . . . .
C26 C 0.65448(14) 0.72959(10) 0.61555(7) 0.0238(3) Uani 1 1 d . . . . .
C22 C 0.43784(14) 0.55512(10) 0.68720(7) 0.0224(3) Uani 1 1 d . . . . .
C55 C 0.92205(14) 0.27669(10) 0.81163(7) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.53078(14) 0.76065(10) 0.66723(7) 0.0241(3) Uani 1 1 d . . . . .
H1 H 0.4445 0.7425 0.6646 0.029 Uiso 1 1 calc R . . . .
C47 C 0.71501(14) 0.41323(10) 0.80512(7) 0.0250(3) Uani 1 1 d . . . . .
C20 C 0.57991(14) 0.46678(10) 0.78240(8) 0.0241(3) Uani 1 1 d . . . . .
C54 C 0.78431(14) 0.32201(10) 0.78826(7) 0.0248(3) Uani 1 1 d . . . . .
C21 C 0.56912(14) 0.51082(10) 0.70708(7) 0.0230(3) Uani 1 1 d . . . . .
H14 H 0.6520 0.5115 0.6675 0.028 Uiso 1 1 calc R . . . .
C17 C 0.31464(14) 0.54580(10) 0.74675(8) 0.0262(3) Uani 1 1 d . . . . .
C25 C 0.65471(14) 0.67844(10) 0.55396(7) 0.0248(3) Uani 1 1 d . . . . .
C24 C 0.53420(14) 0.63881(10) 0.54592(8) 0.0247(3) Uani 1 1 d . . . . .
C4 C 0.77936(15) 0.81439(11) 0.67699(8) 0.0301(3) Uani 1 1 d . . . . .
H3 H 0.8649 0.8322 0.6809 0.036 Uiso 1 1 calc R . . . .
C5 C 0.78095(14) 0.76126(11) 0.61927(8) 0.0276(3) Uani 1 1 d . . . . .
C34 C 0.26959(15) 0.87691(10) 0.75269(8) 0.0265(3) Uani 1 1 d . . . . .
C48 C 0.76366(14) 0.46675(10) 0.85406(8) 0.0254(3) Uani 1 1 d . . . . .
C14 C 0.28993(15) 0.60310(10) 0.59149(8) 0.0277(3) Uani 1 1 d . . . . .
C27 C 0.39445(15) 0.84457(10) 0.77568(8) 0.0265(3) Uani 1 1 d . . . . .
C11 C 0.52359(16) 0.63946(11) 0.46978(8) 0.0289(3) Uani 1 1 d . . . . .
C61 C 0.73403(15) 0.25714(10) 0.74809(8) 0.0263(3) Uani 1 1 d . . . . .
C3 C 0.65793(15) 0.84061(11) 0.72714(8) 0.0289(3) Uani 1 1 d . . . . .
H2 H 0.6599 0.8753 0.7659 0.035 Uiso 1 1 calc R . . . .
C8 C 0.77423(15) 0.68128(11) 0.49246(8) 0.0303(3) Uani 1 1 d . . . . .
C28 C 0.40992(15) 0.83739(11) 0.85578(8) 0.0287(3) Uani 1 1 d . . . . .
C41 C 0.26799(14) 0.91595(11) 0.66876(8) 0.0277(3) Uani 1 1 d . . . . .
C53 C 0.78488(15) 0.41501(11) 0.92750(8) 0.0312(3) Uani 1 1 d . . . . .
H34 H 0.7687 0.3446 0.9469 0.037 Uiso 1 1 calc R . . . .
C66 C 0.83101(16) 0.20699(11) 0.69428(8) 0.0311(3) Uani 1 1 d . . . . .
H44 H 0.9270 0.2170 0.6827 0.037 Uiso 1 1 calc R . . . .
C60 C 0.93620(15) 0.17982(11) 0.86184(8) 0.0307(3) Uani 1 1 d . . . . .
H39 H 0.8596 0.1408 0.8791 0.037 Uiso 1 1 calc R . . . .
C18 C 0.32866(15) 0.50821(11) 0.82397(8) 0.0304(3) Uani 1 1 d . . . . .
H12 H 0.2469 0.5078 0.8643 0.036 Uiso 1 1 calc R . . . .
C35 C 0.12915(15) 0.87918(11) 0.80659(8) 0.0293(3) Uani 1 1 d . . . . .
C56 C 1.03674(15) 0.33112(11) 0.78530(8) 0.0310(3) Uani 1 1 d . . . . .
H35 H 1.0298 0.3966 0.7500 0.037 Uiso 1 1 calc R . . . .
C16 C 0.17961(15) 0.56714(11) 0.72752(9) 0.0310(3) Uani 1 1 d . . . . .
H11 H 0.0969 0.5673 0.7672 0.037 Uiso 1 1 calc R . . . .
C12 C 0.39364(16) 0.62895(11) 0.45554(8) 0.0325(3) Uani 1 1 d . . . . .
H8 H 0.3874 0.6293 0.4046 0.039 Uiso 1 1 calc R . . . .
C19 C 0.45755(15) 0.47243(11) 0.84181(8) 0.0302(3) Uani 1 1 d . . . . .
H13 H 0.4653 0.4512 0.8943 0.036 Uiso 1 1 calc R . . . .
C62 C 0.59445(15) 0.23874(11) 0.76512(8) 0.0309(3) Uani 1 1 d . . . . .
H40 H 0.5262 0.2717 0.8015 0.037 Uiso 1 1 calc R . . . .
C15 C 0.16919(15) 0.58714(11) 0.65308(9) 0.0313(3) Uani 1 1 d . . . . .
H10 H 0.0802 0.5907 0.6413 0.038 Uiso 1 1 calc R . . . .
C49 C 0.78596(15) 0.57047(11) 0.82729(9) 0.0314(3) Uani 1 1 d . . . . .
H30 H 0.7697 0.6072 0.7779 0.038 Uiso 1 1 calc R . . . .
C6 C 0.90486(15) 0.74600(12) 0.56139(9) 0.0335(3) Uani 1 1 d . . . . .
H4 H 0.9916 0.7607 0.5663 0.040 Uiso 1 1 calc R . . . .
C13 C 0.27821(16) 0.61842(11) 0.51354(9) 0.0325(3) Uani 1 1 d . . . . .
H9 H 0.1891 0.6213 0.5021 0.039 Uiso 1 1 calc R . . . .
C63 C 0.55414(17) 0.17288(12) 0.72951(9) 0.0355(3) Uani 1 1 d . . . . .
H41 H 0.4592 0.1601 0.7426 0.043 Uiso 1 1 calc R . . . .
C10 C 0.64277(17) 0.65084(12) 0.40813(8) 0.0343(3) Uani 1 1 d . . . . .
H7 H 0.6354 0.6501 0.3576 0.041 Uiso 1 1 calc R . . . .
C57 C 1.16164(16) 0.29042(12) 0.81031(9) 0.0366(3) Uani 1 1 d . . . . .
H36 H 1.2394 0.3283 0.7921 0.044 Uiso 1 1 calc R . . . .
C36 C 0.10568(17) 0.80938(12) 0.87825(9) 0.0354(3) Uani 1 1 d . . . . .
H20 H 0.1817 0.7600 0.8939 0.042 Uiso 1 1 calc R . . . .
C65 C 0.79026(18) 0.14277(12) 0.65729(9) 0.0372(4) Uani 1 1 d . . . . .
H43 H 0.8574 0.1107 0.6200 0.045 Uiso 1 1 calc R . . . .
C42 C 0.33185(17) 1.00312(12) 0.62791(9) 0.0363(3) Uani 1 1 d . . . . .
H25 H 0.3754 1.0367 0.6537 0.044 Uiso 1 1 calc R . . . .
C59 C 1.06021(17) 0.13957(12) 0.88691(9) 0.0368(4) Uani 1 1 d . . . . .
H38 H 1.0681 0.0736 0.9217 0.044 Uiso 1 1 calc R . . . .
C7 C 0.89948(15) 0.71086(12) 0.49973(9) 0.0349(3) Uani 1 1 d . . . . .
H5 H 0.9816 0.7057 0.4600 0.042 Uiso 1 1 calc R . . . .
C50 C 0.83165(17) 0.62039(12) 0.87213(10) 0.0392(4) Uani 1 1 d . . . . .
H31 H 0.8483 0.6907 0.8531 0.047 Uiso 1 1 calc R . . . .
C46 C 0.20276(17) 0.86954(12) 0.63003(9) 0.0372(4) Uani 1 1 d . . . . .
H29 H 0.1551 0.8116 0.6572 0.045 Uiso 1 1 calc R . . . .
C9 C 0.76686(17) 0.66279(12) 0.42048(8) 0.0362(3) Uani 1 1 d . . . . .
H6 H 0.8495 0.6588 0.3810 0.043 Uiso 1 1 calc R . . . .
C29 C 0.48051(17) 0.74939(13) 0.89652(9) 0.0391(4) Uani 1 1 d . . . . .
H15 H 0.5156 0.6899 0.8746 0.047 Uiso 1 1 calc R . . . .
C64 C 0.65092(18) 0.12592(12) 0.67524(9) 0.0392(4) Uani 1 1 d . . . . .
H42 H 0.6222 0.0822 0.6503 0.047 Uiso 1 1 calc R . . . .
C58 C 1.17321(16) 0.19548(13) 0.86134(9) 0.0382(4) Uani 1 1 d . . . . .
H37 H 1.2582 0.1684 0.8790 0.046 Uiso 1 1 calc R . . . .
C52 C 0.82920(17) 0.46563(13) 0.97206(9) 0.0396(4) Uani 1 1 d . . . . .
H33 H 0.8434 0.4298 1.0220 0.047 Uiso 1 1 calc R . . . .
C40 C 0.01317(16) 0.94823(12) 0.78497(9) 0.0351(3) Uani 1 1 d . . . . .
H24 H 0.0257 0.9964 0.7366 0.042 Uiso 1 1 calc R . . . .
C37 C -0.02574(18) 0.81098(14) 0.92647(10) 0.0428(4) Uani 1 1 d . . . . .
H21 H -0.0385 0.7645 0.9756 0.051 Uiso 1 1 calc R . . . .
C33 C 0.36129(17) 0.92348(13) 0.88944(9) 0.0403(4) Uani 1 1 d . . . . .
H19 H 0.3142 0.9850 0.8621 0.048 Uiso 1 1 calc R . . . .
C39 C -0.11958(17) 0.94780(13) 0.83274(11) 0.0425(4) Uani 1 1 d . . . . .
H23 H -0.1971 0.9945 0.8164 0.051 Uiso 1 1 calc R . . . .
C51 C 0.85302(18) 0.56771(13) 0.94475(10) 0.0428(4) Uani 1 1 d . . . . .
H32 H 0.8841 0.6019 0.9756 0.051 Uiso 1 1 calc R . . . .
C43 C 0.33282(19) 1.04168(13) 0.55023(10) 0.0462(4) Uani 1 1 d . . . . .
H26 H 0.3762 1.1017 0.5232 0.055 Uiso 1 1 calc R . . . .
C38 C -0.13974(18) 0.87995(14) 0.90390(11) 0.0462(4) Uani 1 1 d . . . . .
H22 H -0.2304 0.8804 0.9370 0.055 Uiso 1 1 calc R . . . .
C30 C 0.50015(19) 0.74794(17) 0.96932(10) 0.0539(5) Uani 1 1 d . . . . .
H16 H 0.5490 0.6874 0.9966 0.065 Uiso 1 1 calc R . . . .
C45 C 0.2071(2) 0.90764(15) 0.55165(10) 0.0502(4) Uani 1 1 d . . . . .
H28 H 0.1651 0.8740 0.5251 0.060 Uiso 1 1 calc R . . . .
C44 C 0.2713(2) 0.99338(14) 0.51215(10) 0.0505(5) Uani 1 1 d . . . . .
H27 H 0.2731 1.0192 0.4586 0.061 Uiso 1 1 calc R . . . .
C32 C 0.3806(2) 0.92066(17) 0.96194(11) 0.0557(5) Uani 1 1 d . . . . .
H18 H 0.3457 0.9799 0.9842 0.067 Uiso 1 1 calc R . . . .
C31 C 0.4498(2) 0.83291(19) 1.00215(10) 0.0587(5) Uani 1 1 d . . . . .
H17 H 0.4625 0.8311 1.0521 0.070 Uiso 1 1 calc R . . . .


_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
C23 C22 1.4558(18) . ?
C23 C24 1.4455(19) . ?
C23 C14 1.4121(19) . ?
C2 C1 1.3839(18) . ?
C2 C27 1.4946(19) . ?
C2 C3 1.4140(19) . ?
C26 C1 1.4107(18) . ?
C26 C25 1.4626(18) . ?
C26 C5 1.4238(19) . ?
C22 C21 1.4151(18) . ?
C22 C17 1.4210(19) . ?
C55 C54 1.5005(18) . ?
C55 C60 1.3909(19) . ?
C55 C56 1.390(2) . ?
C1 H1 0.9500 . ?
C47 C20 1.4937(18) . ?
C47 C54 1.3475(19) . ?
C47 C48 1.4959(18) . ?
C20 C21 1.3783(18) . ?
C20 C19 1.4158(19) . ?
C54 C61 1.4938(19) . ?
C21 H14 0.9500 . ?
C17 C18 1.4088(19) . ?
C17 C16 1.4263(19) . ?
C25 C24 1.4536(19) . ?
C25 C8 1.4144(19) . ?
C24 C11 1.4239(19) . ?
C4 H3 0.9500 . ?
C4 C5 1.414(2) . ?
C4 C3 1.363(2) . ?
C5 C6 1.426(2) . ?
C34 C27 1.3624(19) . ?
C34 C41 1.4964(19) . ?
C34 C35 1.491(2) . ?
C48 C53 1.3948(19) . ?
C48 C49 1.393(2) . ?
C14 C15 1.432(2) . ?
C14 C13 1.422(2) . ?
C27 C28 1.4917(19) . ?
C11 C12 1.418(2) . ?
C11 C10 1.417(2) . ?
C61 C66 1.398(2) . ?
C61 C62 1.397(2) . ?
C3 H2 0.9500 . ?
C8 C7 1.423(2) . ?
C8 C9 1.425(2) . ?
C28 C29 1.387(2) . ?
C28 C33 1.392(2) . ?
C41 C42 1.391(2) . ?
C41 C46 1.388(2) . ?
C53 H34 0.9500 . ?
C53 C52 1.380(2) . ?
C66 H44 0.9500 . ?
C66 C65 1.392(2) . ?
C60 H39 0.9500 . ?
C60 C59 1.382(2) . ?
C18 H12 0.9500 . ?
C18 C19 1.363(2) . ?
C35 C36 1.400(2) . ?
C35 C40 1.399(2) . ?
C56 H35 0.9500 . ?
C56 C57 1.390(2) . ?
C16 H11 0.9500 . ?
C16 C15 1.349(2) . ?
C12 H8 0.9500 . ?
C12 C13 1.355(2) . ?
C19 H13 0.9500 . ?
C62 H40 0.9500 . ?
C62 C63 1.390(2) . ?
C15 H10 0.9500 . ?
C49 H30 0.9500 . ?
C49 C50 1.385(2) . ?
C6 H4 0.9500 . ?
C6 C7 1.348(2) . ?
C13 H9 0.9500 . ?
C63 H41 0.9500 . ?
C63 C64 1.381(2) . ?
C10 H7 0.9500 . ?
C10 C9 1.352(2) . ?
C57 H36 0.9500 . ?
C57 C58 1.377(2) . ?
C36 H20 0.9500 . ?
C36 C37 1.378(2) . ?
C65 H43 0.9500 . ?
C65 C64 1.388(2) . ?
C42 H25 0.9500 . ?
C42 C43 1.384(2) . ?
C59 H38 0.9500 . ?
C59 C58 1.388(2) . ?
C7 H5 0.9500 . ?
C50 H31 0.9500 . ?
C50 C51 1.385(2) . ?
C46 H29 0.9500 . ?
C46 C45 1.389(2) . ?
C9 H6 0.9500 . ?
C29 H15 0.9500 . ?
C29 C30 1.392(2) . ?
C64 H42 0.9500 . ?
C58 H37 0.9500 . ?
C52 H33 0.9500 . ?
C52 C51 1.377(2) . ?
C40 H24 0.9500 . ?
C40 C39 1.386(2) . ?
C37 H21 0.9500 . ?
C37 C38 1.389(3) . ?
C33 H19 0.9500 . ?
C33 C32 1.380(2) . ?
C39 H23 0.9500 . ?
C39 C38 1.379(3) . ?
C51 H32 0.9500 . ?
C43 H26 0.9500 . ?
C43 C44 1.372(3) . ?
C38 H22 0.9500 . ?
C30 H16 0.9500 . ?
C30 C31 1.372(3) . ?
C45 H28 0.9500 . ?
C45 C44 1.372(3) . ?
C44 H27 0.9500 . ?
C32 H18 0.9500 . ?
C32 C31 1.374(3) . ?
C31 H17 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
C24 C23 C22 124.17(12) . . ?
C14 C23 C22 117.18(12) . . ?
C14 C23 C24 118.48(12) . . ?
C1 C2 C27 120.26(12) . . ?
C1 C2 C3 118.50(12) . . ?
C3 C2 C27 121.16(12) . . ?
C1 C26 C25 123.14(12) . . ?
C1 C26 C5 116.90(12) . . ?
C5 C26 C25 119.55(12) . . ?
C21 C22 C23 123.50(12) . . ?
C21 C22 C17 117.82(12) . . ?
C17 C22 C23 118.46(12) . . ?
C60 C55 C54 120.31(12) . . ?
C56 C55 C54 121.07(12) . . ?
C56 C55 C60 118.60(13) . . ?
C2 C1 C26 123.16(13) . . ?
C2 C1 H1 118.4 . . ?
C26 C1 H1 118.4 . . ?
C20 C47 C48 113.55(11) . . ?
C54 C47 C20 124.55(12) . . ?
C54 C47 C48 121.77(12) . . ?
C21 C20 C47 123.34(12) . . ?
C21 C20 C19 118.89(12) . . ?
C19 C20 C47 117.77(12) . . ?
C47 C54 C55 120.20(12) . . ?
C47 C54 C61 125.21(12) . . ?
C61 C54 C55 114.58(11) . . ?
C22 C21 H14 119.1 . . ?
C20 C21 C22 121.76(12) . . ?
C20 C21 H14 119.1 . . ?
C22 C17 C16 119.91(12) . . ?
C18 C17 C22 119.11(12) . . ?
C18 C17 C16 120.82(13) . . ?
C24 C25 C26 124.68(12) . . ?
C8 C25 C26 116.96(12) . . ?
C8 C25 C24 117.74(12) . . ?
C23 C24 C25 125.66(12) . . ?
C11 C24 C23 117.00(12) . . ?
C11 C24 C25 117.32(12) . . ?
C5 C4 H3 119.2 . . ?
C3 C4 H3 119.2 . . ?
C3 C4 C5 121.57(13) . . ?
C26 C5 C6 119.56(13) . . ?
C4 C5 C26 119.51(12) . . ?
C4 C5 C6 120.75(13) . . ?
C27 C34 C41 120.04(12) . . ?
C27 C34 C35 124.15(13) . . ?
C35 C34 C41 115.80(12) . . ?
C53 C48 C47 121.03(12) . . ?
C49 C48 C47 120.17(12) . . ?
C49 C48 C53 118.80(13) . . ?
C23 C14 C15 119.82(13) . . ?
C23 C14 C13 119.90(13) . . ?
C13 C14 C15 120.27(13) . . ?
C34 C27 C2 122.44(12) . . ?
C34 C27 C28 123.29(12) . . ?
C28 C27 C2 114.24(12) . . ?
C12 C11 C24 120.02(13) . . ?
C10 C11 C24 120.07(13) . . ?
C10 C11 C12 119.91(13) . . ?
C66 C61 C54 119.35(13) . . ?
C62 C61 C54 122.85(13) . . ?
C62 C61 C66 117.69(13) . . ?
C2 C3 H2 119.9 . . ?
C4 C3 C2 120.16(13) . . ?
C4 C3 H2 119.9 . . ?
C25 C8 C7 120.24(13) . . ?
C25 C8 C9 120.35(14) . . ?
C7 C8 C9 119.21(13) . . ?
C29 C28 C27 121.96(13) . . ?
C29 C28 C33 118.17(14) . . ?
C33 C28 C27 119.71(13) . . ?
C42 C41 C34 119.13(13) . . ?
C46 C41 C34 122.51(13) . . ?
C46 C41 C42 118.35(14) . . ?
C48 C53 H34 119.8 . . ?
C52 C53 C48 120.31(14) . . ?
C52 C53 H34 119.8 . . ?
C61 C66 H44 119.2 . . ?
C65 C66 C61 121.55(14) . . ?
C65 C66 H44 119.2 . . ?
C55 C60 H39 119.6 . . ?
C59 C60 C55 120.89(14) . . ?
C59 C60 H39 119.6 . . ?
C17 C18 H12 119.4 . . ?
C19 C18 C17 121.15(13) . . ?
C19 C18 H12 119.4 . . ?
C36 C35 C34 122.00(13) . . ?
C40 C35 C34 120.53(13) . . ?
C40 C35 C36 117.37(14) . . ?
C55 C56 H35 119.8 . . ?
C55 C56 C57 120.47(14) . . ?
C57 C56 H35 119.8 . . ?
C17 C16 H11 119.9 . . ?
C15 C16 C17 120.12(13) . . ?
C15 C16 H11 119.9 . . ?
C11 C12 H8 119.5 . . ?
C13 C12 C11 120.91(13) . . ?
C13 C12 H8 119.5 . . ?
C20 C19 H13 119.9 . . ?
C18 C19 C20 120.28(13) . . ?
C18 C19 H13 119.9 . . ?
C61 C62 H40 119.6 . . ?
C63 C62 C61 120.85(14) . . ?
C63 C62 H40 119.6 . . ?
C14 C15 H10 119.4 . . ?
C16 C15 C14 121.17(13) . . ?
C16 C15 H10 119.4 . . ?
C48 C49 H30 119.8 . . ?
C50 C49 C48 120.49(14) . . ?
C50 C49 H30 119.8 . . ?
C5 C6 H4 119.8 . . ?
C7 C6 C5 120.30(14) . . ?
C7 C6 H4 119.8 . . ?
C14 C13 H9 119.9 . . ?
C12 C13 C14 120.25(13) . . ?
C12 C13 H9 119.9 . . ?
C62 C63 H41 119.7 . . ?
C64 C63 C62 120.55(15) . . ?
C64 C63 H41 119.7 . . ?
C11 C10 H7 119.7 . . ?
C9 C10 C11 120.67(13) . . ?
C9 C10 H7 119.7 . . ?
C56 C57 H36 119.8 . . ?
C58 C57 C56 120.32(14) . . ?
C58 C57 H36 119.8 . . ?
C35 C36 H20 119.4 . . ?
C37 C36 C35 121.16(15) . . ?
C37 C36 H20 119.4 . . ?
C66 C65 H43 120.2 . . ?
C64 C65 C66 119.55(15) . . ?
C64 C65 H43 120.2 . . ?
C41 C42 H25 119.5 . . ?
C43 C42 C41 120.97(15) . . ?
C43 C42 H25 119.5 . . ?
C60 C59 H38 120.0 . . ?
C60 C59 C58 119.99(14) . . ?
C58 C59 H38 120.0 . . ?
C8 C7 H5 119.1 . . ?
C6 C7 C8 121.81(13) . . ?
C6 C7 H5 119.1 . . ?
C49 C50 H31 120.0 . . ?
C49 C50 C51 119.97(15) . . ?
C51 C50 H31 120.0 . . ?
C41 C46 H29 119.9 . . ?
C41 C46 C45 120.10(15) . . ?
C45 C46 H29 119.9 . . ?
C8 C9 H6 119.8 . . ?
C10 C9 C8 120.32(14) . . ?
C10 C9 H6 119.8 . . ?
C28 C29 H15 119.8 . . ?
C28 C29 C30 120.31(16) . . ?
C30 C29 H15 119.8 . . ?
C63 C64 C65 119.78(14) . . ?
C63 C64 H42 120.1 . . ?
C65 C64 H42 120.1 . . ?
C57 C58 C59 119.71(14) . . ?
C57 C58 H37 120.1 . . ?
C59 C58 H37 120.1 . . ?
C53 C52 H33 119.7 . . ?
C51 C52 C53 120.56(15) . . ?
C51 C52 H33 119.7 . . ?
C35 C40 H24 119.3 . . ?
C39 C40 C35 121.30(15) . . ?
C39 C40 H24 119.3 . . ?
C36 C37 H21 119.7 . . ?
C36 C37 C38 120.60(16) . . ?
C38 C37 H21 119.7 . . ?
C28 C33 H19 119.6 . . ?
C32 C33 C28 120.89(16) . . ?
C32 C33 H19 119.6 . . ?
C40 C39 H23 119.8 . . ?
C38 C39 C40 120.37(16) . . ?
C38 C39 H23 119.8 . . ?
C50 C51 H32 120.1 . . ?
C52 C51 C50 119.85(14) . . ?
C52 C51 H32 120.1 . . ?
C42 C43 H26 120.0 . . ?
C44 C43 C42 120.08(16) . . ?
C44 C43 H26 120.0 . . ?
C37 C38 H22 120.4 . . ?
C39 C38 C37 119.16(15) . . ?
C39 C38 H22 120.4 . . ?
C29 C30 H16 119.6 . . ?
C31 C30 C29 120.78(17) . . ?
C31 C30 H16 119.6 . . ?
C46 C45 H28 119.6 . . ?
C44 C45 C46 120.71(16) . . ?
C44 C45 H28 119.6 . . ?
C43 C44 C45 119.73(16) . . ?
C43 C44 H27 120.1 . . ?
C45 C44 H27 120.1 . . ?
C33 C32 H18 119.7 . . ?
C31 C32 C33 120.56(18) . . ?
C31 C32 H18 119.7 . . ?
C30 C31 C32 119.29(16) . . ?
C30 C31 H17 120.4 . . ?
C32 C31 H17 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_qhb_2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1960877'
loop_
_audit_author_name
_audit_author_address
'Chengshuo Shen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-09-12
_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         'C38 H38 B2 O4'
_chemical_formula_sum            'C38 H38 B2 O4'
_chemical_formula_weight         580.30
_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 0.0033 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'
B B 0.0013 0.0007 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.9117(16)
_cell_length_b                   11.8108(10)
_cell_length_c                   14.5211(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.076(2)
_cell_angle_gamma                90
_cell_volume                     3246.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7409
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0667 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.9025. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4222
_reflns_number_total             6634
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.050
_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)+(0.1023P)²+3.5230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2199
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C1(H1), C7(H7), C9(H9), C19(H19), C15(H15), C10(H10), C6(H6),
 C18(H18), C16(H16), C13(H13), C4(H4), C12(H12), C3(H3)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C37(H37A,H37B,
 H37C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C32(H32A,H32B,H32C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O2 O 0.57271(10) 0.45111(19) 0.12208(15) 0.0366(5) Uani 1 1 d . . . . .
O4 O 0.82034(11) 0.80326(18) 0.36374(17) 0.0406(6) Uani 1 1 d . . . . .
O3 O 0.71675(11) 0.86593(17) 0.37977(17) 0.0409(6) Uani 1 1 d . . . . .
O1 O 0.62720(11) 0.3054(2) 0.21800(19) 0.0538(7) Uani 1 1 d . . . . .
C25 C 0.89714(13) 0.4356(2) 0.35690(19) 0.0244(6) Uani 1 1 d . . . . .
C21 C 0.79719(13) 0.5748(2) 0.43939(17) 0.0226(5) Uani 1 1 d . . . . .
H21 H 0.8403 0.5903 0.4266 0.027 Uiso 1 1 calc R . . . .
C1 C 0.76714(13) 0.4249(2) 0.26419(19) 0.0248(6) Uani 1 1 d . . . . .
H1 H 0.7620 0.3649 0.3051 0.030 Uiso 1 1 calc R . . . .
C26 C 0.83491(13) 0.4720(2) 0.27899(18) 0.0249(6) Uani 1 1 d . . . . .
C20 C 0.74836(14) 0.6605(2) 0.42716(18) 0.0254(6) Uani 1 1 d . . . . .
C24 C 0.89551(14) 0.3737(2) 0.4423(2) 0.0265(6) Uani 1 1 d . . . . .
C23 C 0.83787(14) 0.3746(2) 0.48321(19) 0.0252(6) Uani 1 1 d . . . . .
C22 C 0.78606(13) 0.4650(2) 0.47009(18) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.70790(14) 0.4629(2) 0.19218(19) 0.0285(6) Uani 1 1 d . . . . .
C17 C 0.72365(14) 0.4465(2) 0.49567(19) 0.0281(6) Uani 1 1 d . . . . .
C8 C 0.96389(14) 0.4600(2) 0.3455(2) 0.0292(6) Uani 1 1 d . . . . .
C11 C 0.95604(15) 0.3087(2) 0.4916(2) 0.0325(7) Uani 1 1 d . . . . .
C7 C 0.96899(15) 0.5407(3) 0.2754(2) 0.0340(7) Uani 1 1 d . . . . .
H7 H 1.0143 0.5597 0.2713 0.041 Uiso 1 1 calc R . . . .
C14 C 0.83354(16) 0.2859(2) 0.5463(2) 0.0327(7) Uani 1 1 d . . . . .
C5 C 0.84229(14) 0.5548(3) 0.21253(19) 0.0284(6) Uani 1 1 d . . . . .
C9 C 1.02519(15) 0.4034(3) 0.4050(2) 0.0360(7) Uani 1 1 d . . . . .
H9 H 1.0701 0.4213 0.3989 0.043 Uiso 1 1 calc R . . . .
C19 C 0.68430(15) 0.6367(3) 0.4456(2) 0.0333(7) Uani 1 1 d . . . . .
H19 H 0.6489 0.6935 0.4344 0.040 Uiso 1 1 calc R . . . .
C15 C 0.77095(18) 0.2711(3) 0.5726(2) 0.0393(7) Uani 1 1 d . . . . .
H15 H 0.7676 0.2082 0.6117 0.047 Uiso 1 1 calc R . . . .
C10 C 1.02016(15) 0.3243(3) 0.4702(2) 0.0369(7) Uani 1 1 d . . . . .
H10 H 1.0600 0.2789 0.5018 0.044 Uiso 1 1 calc R . . . .
C6 C 0.91155(16) 0.5910(3) 0.2147(2) 0.0358(7) Uani 1 1 d . . . . .
H6 H 0.9169 0.6503 0.1733 0.043 Uiso 1 1 calc R . . . .
C18 C 0.67250(15) 0.5327(3) 0.4796(2) 0.0345(7) Uani 1 1 d . . . . .
H18 H 0.6293 0.5186 0.4925 0.041 Uiso 1 1 calc R . . . .
C16 C 0.71641(16) 0.3435(3) 0.5438(2) 0.0369(7) Uani 1 1 d . . . . .
H16 H 0.6731 0.3265 0.5553 0.044 Uiso 1 1 calc R . . . .
C13 C 0.89249(18) 0.2135(3) 0.5855(2) 0.0417(8) Uani 1 1 d . . . . .
H13 H 0.8893 0.1530 0.6270 0.050 Uiso 1 1 calc R . . . .
C4 C 0.78144(16) 0.5963(3) 0.1415(2) 0.0378(7) Uani 1 1 d . . . . .
H4 H 0.7860 0.6549 0.0990 0.045 Uiso 1 1 calc R . . . .
C33 C 0.73875(16) 0.9552(3) 0.3272(2) 0.0349(7) Uani 1 1 d . . . . .
C36 C 0.81680(16) 0.9220(2) 0.3360(2) 0.0356(7) Uani 1 1 d . . . . .
C12 C 0.95281(17) 0.2300(3) 0.5642(2) 0.0403(8) Uani 1 1 d . . . . .
H12 H 0.9939 0.1884 0.5981 0.048 Uiso 1 1 calc R . . . .
C27 C 0.51759(15) 0.3667(3) 0.1149(2) 0.0382(7) Uani 1 1 d . . . . .
C3 C 0.71618(16) 0.5533(3) 0.1330(2) 0.0373(7) Uani 1 1 d . . . . .
H3 H 0.6757 0.5846 0.0867 0.045 Uiso 1 1 calc R . . . .
C29 C 0.45073(16) 0.4270(3) 0.1148(3) 0.0454(8) Uani 1 1 d . . . . .
H29A H 0.4611 0.4792 0.1699 0.068 Uiso 1 1 calc GR . . . .
H29B H 0.4157 0.3712 0.1201 0.068 Uiso 1 1 calc GR . . . .
H29C H 0.4320 0.4696 0.0543 0.068 Uiso 1 1 calc GR . . . .
B2 B 0.76261(16) 0.7785(3) 0.3902(2) 0.0271(7) Uani 1 1 d . . . . .
C30 C 0.55180(18) 0.2921(4) 0.2047(3) 0.0585(11) Uani 1 1 d . . . . .
B1 B 0.63518(17) 0.4055(3) 0.1774(2) 0.0330(7) Uani 1 1 d . . . . .
C28 C 0.5055(2) 0.3062(4) 0.0192(3) 0.0604(11) Uani 1 1 d . . . . .
H28A H 0.4921 0.3614 -0.0337 0.091 Uiso 1 1 calc GR . . . .
H28B H 0.4675 0.2505 0.0104 0.091 Uiso 1 1 calc GR . . . .
H28C H 0.5489 0.2674 0.0191 0.091 Uiso 1 1 calc GR . . . .
C38 C 0.8365(2) 0.9318(4) 0.2453(3) 0.0695(13) Uani 1 1 d . . . . .
H38A H 0.8858 0.9088 0.2581 0.104 Uiso 1 1 calc GR . . . .
H38B H 0.8307 1.0105 0.2227 0.104 Uiso 1 1 calc GR . . . .
H38C H 0.8059 0.8827 0.1954 0.104 Uiso 1 1 calc GR . . . .
C37 C 0.8693(2) 0.9806(4) 0.4213(3) 0.0673(12) Uani 1 1 d . . . . .
H37A H 0.8521 0.9776 0.4776 0.101 Uiso 1 1 calc GR . . . .
H37B H 0.8746 1.0598 0.4046 0.101 Uiso 1 1 calc GR . . . .
H37C H 0.9151 0.9424 0.4368 0.101 Uiso 1 1 calc GR . . . .
C34 C 0.6892(2) 0.9401(5) 0.2242(3) 0.0705(13) Uani 1 1 d . . . . .
H34A H 0.7002 0.8689 0.1974 0.106 Uiso 1 1 calc GR . . . .
H34B H 0.6953 1.0034 0.1839 0.106 Uiso 1 1 calc GR . . . .
H34C H 0.6402 0.9384 0.2251 0.106 Uiso 1 1 calc GR . . . .
C35 C 0.7288(2) 1.0662(3) 0.3697(4) 0.0727(14) Uani 1 1 d . . . . .
H35A H 0.6786 1.0771 0.3625 0.109 Uiso 1 1 calc GR . . . .
H35B H 0.7450 1.1272 0.3360 0.109 Uiso 1 1 calc GR . . . .
H35C H 0.7562 1.0675 0.4386 0.109 Uiso 1 1 calc GR . . . .
C32 C 0.5400(2) 0.3387(6) 0.2964(3) 0.097(2) Uani 1 1 d . . . . .
H32A H 0.5694 0.2967 0.3528 0.146 Uiso 1 1 calc GR . . . .
H32B H 0.4902 0.3304 0.2920 0.146 Uiso 1 1 calc GR . . . .
H32C H 0.5531 0.4190 0.3035 0.146 Uiso 1 1 calc GR . . . .
C31 C 0.5334(2) 0.1674(4) 0.1884(5) 0.112(2) Uani 1 1 d . . . . .
H31A H 0.5517 0.1380 0.1378 0.168 Uiso 1 1 calc GR . . . .
H31B H 0.4820 0.1582 0.1682 0.168 Uiso 1 1 calc GR . . . .
H31C H 0.5547 0.1256 0.2487 0.168 Uiso 1 1 calc GR . . . .


_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
O2 C27 1.462(4) . ?
O2 B1 1.365(4) . ?
O4 C36 1.455(4) . ?
O4 B2 1.352(4) . ?
O3 C33 1.447(4) . ?
O3 B2 1.356(4) . ?
O1 C30 1.461(4) . ?
O1 B1 1.352(4) . ?
C25 C26 1.459(4) . ?
C25 C24 1.449(4) . ?
C25 C8 1.419(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.376(4) . ?
C21 C22 1.411(4) . ?
C1 H1 0.9500 . ?
C1 C26 1.413(4) . ?
C1 C2 1.386(4) . ?
C26 C5 1.413(4) . ?
C20 C19 1.411(4) . ?
C20 B2 1.552(4) . ?
C24 C23 1.447(4) . ?
C24 C11 1.421(4) . ?
C23 C22 1.455(4) . ?
C23 C14 1.412(4) . ?
C22 C17 1.420(4) . ?
C2 C3 1.411(4) . ?
C2 B1 1.552(4) . ?
C17 C18 1.407(4) . ?
C17 C16 1.432(4) . ?
C8 C7 1.421(4) . ?
C8 C9 1.424(4) . ?
C11 C10 1.417(4) . ?
C11 C12 1.421(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.346(4) . ?
C14 C15 1.423(4) . ?
C14 C13 1.421(4) . ?
C5 C6 1.435(4) . ?
C5 C4 1.413(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.356(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.372(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.343(5) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.344(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.365(4) . ?
C33 C36 1.569(4) . ?
C33 C34 1.525(5) . ?
C33 C35 1.489(5) . ?
C36 C38 1.492(5) . ?
C36 C37 1.517(5) . ?
C12 H12 0.9500 . ?
C27 C29 1.509(4) . ?
C27 C30 1.546(5) . ?
C27 C28 1.514(5) . ?
C3 H3 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.525(7) . ?
C30 C31 1.518(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
B1 O2 C27 107.4(2) . . ?
B2 O4 C36 108.3(2) . . ?
B2 O3 C33 108.1(2) . . ?
B1 O1 C30 106.9(3) . . ?
C24 C25 C26 125.0(2) . . ?
C8 C25 C26 116.8(2) . . ?
C8 C25 C24 118.2(2) . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.9(2) . . ?
C22 C21 H21 118.6 . . ?
C26 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C2 C1 C26 122.4(3) . . ?
C1 C26 C25 122.9(2) . . ?
C1 C26 C5 117.7(2) . . ?
C5 C26 C25 119.3(2) . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 B2 120.5(2) . . ?
C19 C20 B2 121.2(2) . . ?
C23 C24 C25 125.4(2) . . ?
C11 C24 C25 117.6(2) . . ?
C11 C24 C23 117.0(3) . . ?
C24 C23 C22 124.9(2) . . ?
C14 C23 C24 118.5(2) . . ?
C14 C23 C22 116.5(2) . . ?
C21 C22 C23 122.8(2) . . ?
C21 C22 C17 117.4(2) . . ?
C17 C22 C23 119.7(2) . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 B1 120.1(3) . . ?
C3 C2 B1 121.8(3) . . ?
C22 C17 C16 119.1(3) . . ?
C18 C17 C22 119.5(3) . . ?
C18 C17 C16 121.2(3) . . ?
C25 C8 C7 119.8(3) . . ?
C25 C8 C9 119.5(3) . . ?
C7 C8 C9 120.7(3) . . ?
C24 C11 C12 120.0(3) . . ?
C10 C11 C24 120.0(3) . . ?
C10 C11 C12 120.0(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 122.0(3) . . ?
C6 C7 H7 119.0 . . ?
C23 C14 C15 120.0(3) . . ?
C23 C14 C13 119.8(3) . . ?
C13 C14 C15 120.2(3) . . ?
C26 C5 C6 119.6(3) . . ?
C4 C5 C26 119.4(3) . . ?
C4 C5 C6 120.9(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.7 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
O3 C33 C36 103.2(2) . . ?
O3 C33 C34 102.9(3) . . ?
O3 C33 C35 108.8(3) . . ?
C34 C33 C36 112.0(3) . . ?
C35 C33 C36 116.2(3) . . ?
C35 C33 C34 112.4(3) . . ?
O4 C36 C33 103.0(2) . . ?
O4 C36 C38 108.4(3) . . ?
O4 C36 C37 104.6(3) . . ?
C38 C36 C33 115.7(3) . . ?
C38 C36 C37 112.5(3) . . ?
C37 C36 C33 111.5(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
O2 C27 C29 108.7(3) . . ?
O2 C27 C30 101.8(2) . . ?
O2 C27 C28 106.9(3) . . ?
C29 C27 C30 115.3(3) . . ?
C29 C27 C28 109.4(3) . . ?
C28 C27 C30 114.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 B2 O3 114.0(3) . . ?
O4 B2 C20 123.7(2) . . ?
O3 B2 C20 122.3(3) . . ?
O1 C30 C27 102.5(3) . . ?
O1 C30 C32 106.0(3) . . ?
O1 C30 C31 108.2(3) . . ?
C32 C30 C27 112.6(4) . . ?
C31 C30 C27 113.6(4) . . ?
C31 C30 C32 113.0(5) . . ?
O2 B1 C2 123.3(3) . . ?
O1 B1 O2 113.1(3) . . ?
O1 B1 C2 123.5(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20180819_qhb_scs418_0m
_database_code_depnum_ccdc_archive 'CCDC 1960874'
loop_
_audit_author_name
_audit_author_address
'Chengshuo Shen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H30'
_chemical_formula_sum            'C46 H30'
_chemical_formula_weight         582.70
_chemical_absolute_configuration unk
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   9.6304(3)
_cell_length_b                   13.5032(5)
_cell_length_c                   12.9444(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.485(2)
_cell_angle_gamma                90.00
_cell_volume                     1566.34(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.803
_cell_measurement_theta_min      3.670
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18901
_diffrn_reflns_theta_full        74.80
_diffrn_reflns_theta_max         74.80
_diffrn_reflns_theta_min         3.67
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4738
_reflns_number_total             6083
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.4714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1360
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C29(H29), C20(H20), C1(H1), C30(H30), C3(H3), C31(H31), C42(H42),
 C46(H46), C4(H4), C33(H33), C44(H44), C43(H43), C32(H32), C18(H18), C19(H19),
 C45(H45), C6(H6), C15(H15), C35(H35), C7(H7), C10(H10), C16(H16), C36(H36),
 C39(H39), C9(H9), C13(H13), C37(H37), C38(H38), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C21 C 0.7946(3) 0.27156(18) 0.3371(2) 0.0335(6) Uani 1 d . . .
H21 H 0.8516 0.3272 0.3741 0.040 Uiso 1 calc . . R
C41 C 0.2245(3) 0.3698(2) 0.2479(2) 0.0331(6) Uani 1 d . . .
C22 C 0.6901(3) 0.2297(2) 0.3777(2) 0.0385(7) Uani 1 d . . .
C27 C 0.3507(3) 0.38800(18) 0.1111(2) 0.0316(6) Uani 1 d . . .
C29 C 0.2319(3) 0.3781(2) -0.0984(2) 0.0388(6) Uani 1 d . . .
H29 H 0.1387 0.3952 -0.0936 0.047 Uiso 1 calc . . R
C20 C 0.8158(3) 0.2340(2) 0.2458(3) 0.0450(7) Uani 1 d . . .
H20 H 0.8880 0.2635 0.2214 0.054 Uiso 1 calc . . R
C2 C 0.4744(3) 0.45140(18) 0.1836(2) 0.0327(6) Uani 1 d . . .
C1 C 0.5480(3) 0.42577(19) 0.2929(2) 0.0306(5) Uani 1 d . . .
H1 H 0.5093 0.3733 0.3233 0.037 Uiso 1 calc . . R
C40 C 0.2476(3) 0.3444(2) 0.1440(2) 0.0349(6) Uani 1 d . . .
C30 C 0.2403(4) 0.3630(2) -0.2018(2) 0.0442(7) Uani 1 d . . .
H30 H 0.1535 0.3697 -0.2671 0.053 Uiso 1 calc . . R
C34 C 0.1598(3) 0.2566(2) 0.0821(2) 0.0452(7) Uani 1 d . . .
C3 C 0.5298(4) 0.5308(2) 0.1393(3) 0.0434(7) Uani 1 d . . .
H3 H 0.4808 0.5491 0.0638 0.052 Uiso 1 calc . . R
C28 C 0.3569(3) 0.36872(19) -0.0013(2) 0.0352(6) Uani 1 d . . .
C25 C 0.7580(3) 0.4472(3) 0.4785(3) 0.0524(9) Uani 1 d . . .
C31 C 0.3752(4) 0.3381(2) -0.2097(2) 0.0478(8) Uani 1 d . . .
H31 H 0.3818 0.3278 -0.2804 0.057 Uiso 1 calc . . R
C42 C 0.2263(3) 0.2967(2) 0.3236(2) 0.0413(7) Uani 1 d . . .
H42 H 0.2394 0.2294 0.3080 0.050 Uiso 1 calc . . R
C46 C 0.2007(3) 0.4673(2) 0.2734(2) 0.0413(7) Uani 1 d . . .
H46 H 0.1999 0.5186 0.2230 0.050 Uiso 1 calc . . R
C17 C 0.6141(3) 0.1431(2) 0.3213(4) 0.0610(11) Uani 1 d . . .
C23 C 0.6680(3) 0.2661(3) 0.4757(3) 0.0522(9) Uani 1 d . . .
C4 C 0.6536(4) 0.5813(2) 0.2045(3) 0.0541(9) Uani 1 d . . .
H4 H 0.6891 0.6350 0.1736 0.065 Uiso 1 calc . . R
C26 C 0.6791(3) 0.4746(2) 0.3617(2) 0.0388(7) Uani 1 d . . .
C5 C 0.7296(3) 0.5557(2) 0.3160(3) 0.0525(9) Uani 1 d . . .
C33 C 0.4916(3) 0.3430(2) -0.0113(2) 0.0436(7) Uani 1 d . . .
H33 H 0.5787 0.3356 0.0536 0.052 Uiso 1 calc . . R
C44 C 0.1835(3) 0.4176(3) 0.4447(3) 0.0555(9) Uani 1 d . . .
H44 H 0.1693 0.4335 0.5116 0.067 Uiso 1 calc . . R
C43 C 0.2090(4) 0.3218(3) 0.4229(3) 0.0531(8) Uani 1 d . . .
H43 H 0.2151 0.2716 0.4759 0.064 Uiso 1 calc . . R
C32 C 0.5001(4) 0.3282(2) -0.1146(3) 0.0525(8) Uani 1 d . . .
H32 H 0.5929 0.3111 -0.1199 0.063 Uiso 1 calc . . R
C18 C 0.6368(4) 0.1092(3) 0.2256(4) 0.0721(12) Uani 1 d . . .
H18 H 0.5821 0.0535 0.1867 0.087 Uiso 1 calc . . R
C19 C 0.7337(4) 0.1537(3) 0.1883(3) 0.0637(10) Uani 1 d . . .
H19 H 0.7461 0.1305 0.1229 0.076 Uiso 1 calc . . R
C11 C 0.7568(4) 0.3637(5) 0.6460(3) 0.0963(18) Uani 1 d . . .
C45 C 0.1783(3) 0.4912(3) 0.3696(3) 0.0504(8) Uani 1 d . . .
H45 H 0.1595 0.5578 0.3840 0.060 Uiso 1 calc . . R
C24 C 0.7277(3) 0.3593(3) 0.5302(2) 0.0574(10) Uani 1 d . . .
C8 C 0.8592(4) 0.5168(4) 0.5451(4) 0.0783(14) Uani 1 d . . .
C6 C 0.8537(4) 0.6132(3) 0.3859(5) 0.0804(14) Uani 1 d . . .
H6 H 0.8951 0.6635 0.3546 0.096 Uiso 1 calc . . R
C15 C 0.5175(5) 0.1153(5) 0.4649(6) 0.116(3) Uani 1 d . . .
H15 H 0.4628 0.0747 0.4966 0.139 Uiso 1 calc . . R
C35 C 0.2358(5) 0.1728(3) 0.0691(3) 0.0636(10) Uani 1 d . . .
H35 H 0.3415 0.1752 0.0925 0.076 Uiso 1 calc . . R
C7 C 0.9115(4) 0.5957(3) 0.4960(5) 0.0938(18) Uani 1 d . . .
H7 H 0.9892 0.6372 0.5421 0.113 Uiso 1 calc . . R
C10 C 0.8456(6) 0.4434(7) 0.7098(4) 0.138(4) Uani 1 d . . .
H10 H 0.8616 0.4488 0.7865 0.166 Uiso 1 calc . . R
C16 C 0.5202(5) 0.0923(3) 0.3665(5) 0.0974(19) Uani 1 d . . .
H16 H 0.4578 0.0405 0.3249 0.117 Uiso 1 calc . . R
C36 C 0.1623(7) 0.0857(3) 0.0232(3) 0.0918(16) Uani 1 d . . .
H36 H 0.2175 0.0290 0.0175 0.110 Uiso 1 calc . . R
C39 C 0.0045(4) 0.2545(3) 0.0454(3) 0.0679(11) Uani 1 d . . .
H39 H -0.0503 0.3104 0.0539 0.082 Uiso 1 calc . . R
C14 C 0.5955(4) 0.2005(4) 0.5251(4) 0.0857(16) Uani 1 d . . .
C9 C 0.9051(6) 0.5089(6) 0.6638(5) 0.123(3) Uani 1 d . . .
H9 H 0.9801 0.5522 0.7098 0.148 Uiso 1 calc . . R
C13 C 0.6098(6) 0.2199(7) 0.6387(5) 0.138(4) Uani 1 d . . .
H13 H 0.5546 0.1812 0.6716 0.165 Uiso 1 calc . . R
C37 C 0.0120(9) 0.0822(5) -0.0134(4) 0.106(2) Uani 1 d . . .
H37 H -0.0385 0.0227 -0.0446 0.127 Uiso 1 calc . . R
C38 C -0.0697(6) 0.1652(5) -0.0058(3) 0.102(2) Uani 1 d . . .
H38 H -0.1756 0.1626 -0.0348 0.123 Uiso 1 calc . . R
C12 C 0.6982(7) 0.2902(7) 0.6966(4) 0.139(4) Uani 1 d . . .
H12 H 0.7235 0.2919 0.7747 0.167 Uiso 1 calc . . R


_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
C21 C22 1.412(4) . ?
C21 C20 1.368(4) . ?
C41 C40 1.482(4) . ?
C41 C42 1.387(4) . ?
C41 C46 1.397(4) . ?
C22 C17 1.430(4) . ?
C22 C23 1.447(4) . ?
C27 C2 1.487(4) . ?
C27 C40 1.350(4) . ?
C27 C28 1.500(4) . ?
C29 C30 1.386(4) . ?
C29 C28 1.392(4) . ?
C20 C19 1.387(5) . ?
C2 C1 1.375(4) . ?
C2 C3 1.409(4) . ?
C1 C26 1.414(4) . ?
C40 C34 1.505(4) . ?
C30 C31 1.382(4) . ?
C34 C35 1.391(5) . ?
C34 C39 1.394(5) . ?
C3 C4 1.365(5) . ?
C28 C33 1.394(4) . ?
C25 C26 1.469(5) . ?
C25 C24 1.445(5) . ?
C25 C8 1.400(5) . ?
C31 C32 1.377(5) . ?
C42 C43 1.397(4) . ?
C46 C45 1.378(4) . ?
C17 C18 1.412(6) . ?
C17 C16 1.421(6) . ?
C23 C24 1.454(5) . ?
C23 C14 1.417(5) . ?
C4 C5 1.402(5) . ?
C26 C5 1.413(4) . ?
C5 C6 1.434(5) . ?
C33 C32 1.383(4) . ?
C44 C43 1.366(5) . ?
C44 C45 1.378(5) . ?
C18 C19 1.340(6) . ?
C11 C24 1.422(5) . ?
C11 C10 1.434(10) . ?
C11 C12 1.415(9) . ?
C8 C7 1.424(7) . ?
C8 C9 1.439(8) . ?
C6 C7 1.348(7) . ?
C15 C16 1.320(8) . ?
C15 C14 1.438(9) . ?
C35 C36 1.389(5) . ?
C10 C9 1.309(10) . ?
C36 C37 1.348(8) . ?
C39 C38 1.435(7) . ?
C14 C13 1.450(8) . ?
C13 C12 1.312(11) . ?
C37 C38 1.393(8) . ?

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
C20 C21 C22 121.7(3) . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 C46 117.6(2) . . ?
C46 C41 C40 121.7(2) . . ?
C21 C22 C17 116.0(3) . . ?
C21 C22 C23 123.0(3) . . ?
C17 C22 C23 120.9(3) . . ?
C2 C27 C28 113.9(2) . . ?
C40 C27 C2 124.3(2) . . ?
C40 C27 C28 121.6(2) . . ?
C30 C29 C28 121.5(3) . . ?
C21 C20 C19 121.2(3) . . ?
C1 C2 C27 119.8(2) . . ?
C1 C2 C3 118.7(3) . . ?
C3 C2 C27 121.1(3) . . ?
C2 C1 C26 122.4(3) . . ?
C41 C40 C34 115.0(2) . . ?
C27 C40 C41 123.9(2) . . ?
C27 C40 C34 120.7(2) . . ?
C31 C30 C29 119.8(3) . . ?
C35 C34 C40 119.1(3) . . ?
C35 C34 C39 119.3(3) . . ?
C39 C34 C40 121.4(3) . . ?
C4 C3 C2 120.3(3) . . ?
C29 C28 C27 122.1(2) . . ?
C29 C28 C33 117.8(2) . . ?
C33 C28 C27 120.1(2) . . ?
C24 C25 C26 124.6(3) . . ?
C8 C25 C26 116.5(4) . . ?
C8 C25 C24 118.6(4) . . ?
C32 C31 C30 119.6(3) . . ?
C41 C42 C43 120.3(3) . . ?
C45 C46 C41 121.9(3) . . ?
C18 C17 C22 119.9(3) . . ?
C18 C17 C16 122.1(4) . . ?
C16 C17 C22 118.0(4) . . ?
C22 C23 C24 124.0(3) . . ?
C14 C23 C22 116.0(4) . . ?
C14 C23 C24 119.7(4) . . ?
C3 C4 C5 121.4(3) . . ?
C1 C26 C25 122.5(3) . . ?
C5 C26 C1 117.6(3) . . ?
C5 C26 C25 119.9(3) . . ?
C4 C5 C26 119.5(3) . . ?
C4 C5 C6 121.1(4) . . ?
C26 C5 C6 119.4(4) . . ?
C32 C33 C28 120.8(3) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C43 C42 120.7(3) . . ?
C31 C32 C33 120.6(3) . . ?
C19 C18 C17 121.5(3) . . ?
C18 C19 C20 119.5(3) . . ?
C24 C11 C10 118.9(6) . . ?
C12 C11 C24 120.0(6) . . ?
C12 C11 C10 121.0(5) . . ?
C46 C45 C44 119.4(3) . . ?
C25 C24 C23 126.7(3) . . ?
C11 C24 C25 117.3(4) . . ?
C11 C24 C23 115.9(4) . . ?
C25 C8 C7 120.5(4) . . ?
C25 C8 C9 118.7(5) . . ?
C7 C8 C9 120.8(5) . . ?
C7 C6 C5 119.8(4) . . ?
C16 C15 C14 121.3(4) . . ?
C36 C35 C34 122.2(4) . . ?
C6 C7 C8 121.8(3) . . ?
C9 C10 C11 120.9(5) . . ?
C15 C16 C17 121.6(5) . . ?
C37 C36 C35 119.5(5) . . ?
C34 C39 C38 117.7(5) . . ?
C23 C14 C15 120.2(4) . . ?
C23 C14 C13 117.7(6) . . ?
C15 C14 C13 122.1(5) . . ?
C10 C9 C8 121.4(6) . . ?
C12 C13 C14 120.7(5) . . ?
C36 C37 C38 120.6(4) . . ?
C37 C38 C39 120.7(5) . . ?
C13 C12 C11 121.9(5) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_20180713_qhb_2_h6_th_0ma
_database_code_depnum_ccdc_archive 'CCDC 1960878'
loop_
_audit_author_name
_audit_author_address
'Chengshuo Shen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_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         'C46 H30'
_chemical_formula_sum            'C46 H30'
_chemical_formula_weight         582.70
_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 0.0033 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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.1900(11)
_cell_length_b                   16.7921(8)
_cell_length_c                   18.4805(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.1750(10)
_cell_angle_gamma                90
_cell_volume                     6264.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0631 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.9544.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8300
_reflns_number_total             12818
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.043
_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)+(0.0438P)²+2.0937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C47(H47), C29(H29), C1(H1), C46(H46), C67(H67), C40(H40), C91(H91), C88(H88),
 C36(H36), C86(H86), C92(H92), C39(H39), C31(H31), C21(H21), C75(H75), C42(H42),
  C33(H33), C79(H79), C66(H66), C38(H38), C3(H3), C30(H30), C49(H49), C82(H82),
 C20(H20), C37(H37), C45(H45), C78(H78), C85(H85), C32(H32), C90(H90), C77(H77),
  C43(H43), C64(H64), C4(H4), C89(H89), C50(H50), C44(H44), C76(H76), C65(H65),
 C56(H56), C53(H53), C6(H6), C18(H18), C83(H83), C58(H58), C55(H55), C52(H52),
 C19(H19), C84(H84), C59(H59), C61(H61), C7(H7), C62(H62), C16(H16), C15(H15),
 C13(H13), C9(H9), C12(H12), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C47 C 0.30138(8) 0.21494(10) 0.26522(9) 0.0181(4) Uani 1 1 d . . . . .
H47 H 0.2933 0.2634 0.2900 0.022 Uiso 1 1 calc R . . . .
C73 C 0.20765(9) 0.25019(11) 0.18209(9) 0.0197(4) Uani 1 1 d . . . . .
C34 C 0.22861(9) 0.73651(11) 0.01092(9) 0.0197(4) Uani 1 1 d . . . . .
C72 C 0.35228(9) 0.16420(11) 0.29149(10) 0.0208(4) Uani 1 1 d . . . . .
C2 C 0.30738(9) 0.83048(11) 0.07052(9) 0.0205(4) Uani 1 1 d . . . . .
C35 C 0.15921(9) 0.70768(10) -0.00014(9) 0.0197(4) Uani 1 1 d . . . . .
C41 C 0.28136(9) 0.67663(11) -0.00250(9) 0.0205(4) Uani 1 1 d . . . . .
C81 C 0.16285(9) 0.38725(11) 0.16079(9) 0.0213(4) Uani 1 1 d . . . . .
C29 C 0.18782(9) 0.93233(11) 0.08548(10) 0.0246(4) Uani 1 1 d . . . . .
H29 H 0.2172 0.9291 0.1262 0.030 Uiso 1 1 calc R . . . .
C1 C 0.32506(9) 0.78882(11) 0.13236(9) 0.0213(4) Uani 1 1 d . . . . .
H1 H 0.2975 0.7463 0.1474 0.026 Uiso 1 1 calc R . . . .
C48 C 0.26313(9) 0.19656(11) 0.20499(9) 0.0202(4) Uani 1 1 d . . . . .
C68 C 0.25287(9) 0.21996(11) 0.41997(9) 0.0211(4) Uani 1 1 d . . . . .
C80 C 0.21761(9) 0.32773(11) 0.16631(9) 0.0203(4) Uani 1 1 d . . . . .
C87 C 0.28523(9) 0.35945(11) 0.15261(9) 0.0196(4) Uani 1 1 d . . . . .
C46 C 0.33567(9) 0.69613(12) -0.04455(9) 0.0248(4) Uani 1 1 d . . . . .
H46 H 0.3408 0.7493 -0.0612 0.030 Uiso 1 1 calc R . . . .
C28 C 0.19376(9) 0.87788(11) 0.02913(9) 0.0206(4) Uani 1 1 d . . . . .
C67 C 0.25511(9) 0.13616(11) 0.41326(9) 0.0231(4) Uani 1 1 d . . . . .
H67 H 0.2967 0.1108 0.4074 0.028 Uiso 1 1 calc R . . . .
C71 C 0.39296(9) 0.18208(11) 0.35513(10) 0.0242(4) Uani 1 1 d . . . . .
C27 C 0.24293(9) 0.81176(11) 0.03353(9) 0.0203(4) Uani 1 1 d . . . . .
C74 C 0.14101(9) 0.21162(11) 0.18194(9) 0.0215(4) Uani 1 1 d . . . . .
C26 C 0.38238(9) 0.80676(11) 0.17413(10) 0.0242(4) Uani 1 1 d . . . . .
C40 C 0.14049(9) 0.66306(11) -0.06068(10) 0.0246(4) Uani 1 1 d . . . . .
H40 H 0.1721 0.6518 -0.0967 0.030 Uiso 1 1 calc R . . . .
C91 C 0.38876(10) 0.35321(11) 0.08938(10) 0.0263(4) Uani 1 1 d . . . . .
H91 H 0.4165 0.3272 0.0558 0.032 Uiso 1 1 calc R . . . .
C88 C 0.30722(9) 0.42966(11) 0.18520(10) 0.0260(4) Uani 1 1 d . . . . .
H88 H 0.2791 0.4570 0.2175 0.031 Uiso 1 1 calc R . . . .
C36 C 0.11247(9) 0.72088(11) 0.05295(10) 0.0245(4) Uani 1 1 d . . . . .
H36 H 0.1246 0.7503 0.0951 0.029 Uiso 1 1 calc R . . . .
C86 C 0.16006(9) 0.44050(11) 0.10301(10) 0.0252(4) Uani 1 1 d . . . . .
H86 H 0.1927 0.4378 0.0667 0.030 Uiso 1 1 calc R . . . .
C92 C 0.32698(9) 0.32177(11) 0.10398(9) 0.0231(4) Uani 1 1 d . . . . .
H92 H 0.3129 0.2741 0.0807 0.028 Uiso 1 1 calc R . . . .
C69 C 0.31170(9) 0.27012(11) 0.42441(9) 0.0230(4) Uani 1 1 d . . . . .
C70 C 0.37770(9) 0.24276(11) 0.40761(9) 0.0239(4) Uani 1 1 d . . . . .
C5 C 0.42568(9) 0.86535(12) 0.14688(10) 0.0276(4) Uani 1 1 d . . . . .
C39 C 0.07617(10) 0.63496(12) -0.06895(10) 0.0292(5) Uani 1 1 d . . . . .
H39 H 0.0637 0.6058 -0.1112 0.035 Uiso 1 1 calc R . . . .
C22 C 0.24715(10) 0.78412(12) 0.26890(9) 0.0249(4) Uani 1 1 d . . . . .
C31 C 0.09758(10) 0.99798(12) 0.02346(11) 0.0303(5) Uani 1 1 d . . . . .
H31 H 0.0640 1.0376 0.0221 0.036 Uiso 1 1 calc R . . . .
C21 C 0.27390(10) 0.86076(12) 0.28049(9) 0.0254(4) Uani 1 1 d . . . . .
H21 H 0.3202 0.8663 0.2894 0.031 Uiso 1 1 calc R . . . .
C75 C 0.12458(9) 0.16012(12) 0.23760(10) 0.0265(4) Uani 1 1 d . . . . .
H75 H 0.1557 0.1503 0.2758 0.032 Uiso 1 1 calc R . . . .
C42 C 0.27540(10) 0.59824(11) 0.02126(10) 0.0278(4) Uani 1 1 d . . . . .
H42 H 0.2387 0.5836 0.0498 0.033 Uiso 1 1 calc R . . . .
C33 C 0.15234(10) 0.88705(11) -0.03181(10) 0.0272(4) Uani 1 1 d . . . . .
H33 H 0.1568 0.8522 -0.0719 0.033 Uiso 1 1 calc R . . . .
C25 C 0.40119(10) 0.76285(12) 0.23962(10) 0.0286(5) Uani 1 1 d . . . . .
C79 C 0.09498(10) 0.22334(11) 0.12519(10) 0.0276(4) Uani 1 1 d . . . . .
H79 H 0.1055 0.2576 0.0861 0.033 Uiso 1 1 calc R . . . .
C66 C 0.19885(10) 0.09058(12) 0.41504(10) 0.0280(5) Uani 1 1 d . . . . .
H66 H 0.2019 0.0343 0.4112 0.034 Uiso 1 1 calc R . . . .
C38 C 0.03003(10) 0.64908(12) -0.01608(11) 0.0303(5) Uani 1 1 d . . . . .
H38 H -0.0140 0.6297 -0.0217 0.036 Uiso 1 1 calc R . . . .
C3 C 0.34818(10) 0.89324(11) 0.04777(10) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.3355 0.9246 0.0070 0.031 Uiso 1 1 calc R . . . .
C30 C 0.13967(10) 0.99118(12) 0.08313(10) 0.0278(4) Uani 1 1 d . . . . .
H30 H 0.1356 1.0269 0.1226 0.033 Uiso 1 1 calc R . . . .
C51 C 0.36609(10) 0.09505(11) 0.25011(11) 0.0272(5) Uani 1 1 d . . . . .
C63 C 0.19000(10) 0.25547(12) 0.43099(10) 0.0282(5) Uani 1 1 d . . . . .
C60 C 0.30502(10) 0.34628(12) 0.45528(10) 0.0293(5) Uani 1 1 d . . . . .
C23 C 0.28602(10) 0.71149(12) 0.27654(9) 0.0283(5) Uani 1 1 d . . . . .
C24 C 0.35782(11) 0.70867(12) 0.27746(10) 0.0302(5) Uani 1 1 d . . . . .
C49 C 0.27453(10) 0.12451(11) 0.16780(10) 0.0274(4) Uani 1 1 d . . . . .
H49 H 0.2468 0.1098 0.1279 0.033 Uiso 1 1 calc R . . . .
C82 C 0.11535(10) 0.39364(12) 0.21426(10) 0.0292(5) Uani 1 1 d . . . . .
H82 H 0.1168 0.3585 0.2546 0.035 Uiso 1 1 calc R . . . .
C20 C 0.23474(10) 0.92755(13) 0.27925(10) 0.0309(5) Uani 1 1 d . . . . .
H20 H 0.2539 0.9782 0.2887 0.037 Uiso 1 1 calc R . . . .
C37 C 0.04866(10) 0.69179(12) 0.04511(11) 0.0288(5) Uani 1 1 d . . . . .
H37 H 0.0174 0.7012 0.0819 0.035 Uiso 1 1 calc R . . . .
C45 C 0.38224(10) 0.63910(13) -0.06239(10) 0.0313(5) Uani 1 1 d . . . . .
H45 H 0.4188 0.6533 -0.0913 0.038 Uiso 1 1 calc R . . . .
C78 C 0.03405(10) 0.18517(12) 0.12578(11) 0.0320(5) Uani 1 1 d . . . . .
H78 H 0.0030 0.1935 0.0872 0.038 Uiso 1 1 calc R . . . .
C85 C 0.11067(10) 0.49721(12) 0.09761(11) 0.0335(5) Uani 1 1 d . . . . .
H85 H 0.1090 0.5326 0.0575 0.040 Uiso 1 1 calc R . . . .
C32 C 0.10483(10) 0.94641(12) -0.03419(11) 0.0326(5) Uani 1 1 d . . . . .
H32 H 0.0769 0.9518 -0.0759 0.039 Uiso 1 1 calc R . . . .
C54 C 0.45424(10) 0.14152(13) 0.36271(11) 0.0325(5) Uani 1 1 d . . . . .
C90 C 0.41015(10) 0.42183(12) 0.12320(11) 0.0307(5) Uani 1 1 d . . . . .
H90 H 0.4528 0.4428 0.1136 0.037 Uiso 1 1 calc R . . . .
C77 C 0.01822(10) 0.13512(12) 0.18223(11) 0.0325(5) Uani 1 1 d . . . . .
H77 H -0.0236 0.1092 0.1826 0.039 Uiso 1 1 calc R . . . .
C43 C 0.32221(10) 0.54137(12) 0.00392(11) 0.0336(5) Uani 1 1 d . . . . .
H43 H 0.3177 0.4883 0.0210 0.040 Uiso 1 1 calc R . . . .
C64 C 0.13298(10) 0.20700(14) 0.43047(11) 0.0341(5) Uani 1 1 d . . . . .
H64 H 0.0908 0.2311 0.4358 0.041 Uiso 1 1 calc R . . . .
C4 C 0.40647(10) 0.90894(12) 0.08477(11) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.4345 0.9502 0.0681 0.035 Uiso 1 1 calc R . . . .
C89 C 0.36926(10) 0.46028(12) 0.17135(11) 0.0323(5) Uani 1 1 d . . . . .
H89 H 0.3838 0.5077 0.1948 0.039 Uiso 1 1 calc R . . . .
C50 C 0.32541(11) 0.07621(12) 0.18932(11) 0.0316(5) Uani 1 1 d . . . . .
H50 H 0.3337 0.0288 0.1629 0.038 Uiso 1 1 calc R . . . .
C57 C 0.43146(10) 0.27785(13) 0.44667(10) 0.0316(5) Uani 1 1 d . . . . .
C44 C 0.37558(10) 0.56171(13) -0.03824(11) 0.0349(5) Uani 1 1 d . . . . .
H44 H 0.4075 0.5226 -0.0505 0.042 Uiso 1 1 calc R . . . .
C17 C 0.17749(10) 0.77868(13) 0.25731(10) 0.0311(5) Uani 1 1 d . . . . .
C76 C 0.06352(10) 0.12292(13) 0.23814(11) 0.0333(5) Uani 1 1 d . . . . .
H76 H 0.0527 0.0888 0.2772 0.040 Uiso 1 1 calc R . . . .
C14 C 0.25104(12) 0.64075(12) 0.29049(10) 0.0351(5) Uani 1 1 d . . . . .
C8 C 0.46830(11) 0.76857(14) 0.26345(11) 0.0373(6) Uani 1 1 d . . . . .
C65 C 0.13681(10) 0.12664(14) 0.42252(10) 0.0332(5) Uani 1 1 d . . . . .
H65 H 0.0977 0.0952 0.4220 0.040 Uiso 1 1 calc R . . . .
C56 C 0.49405(10) 0.23880(15) 0.44846(12) 0.0392(6) Uani 1 1 d . . . . .
H56 H 0.5297 0.2614 0.4758 0.047 Uiso 1 1 calc R . . . .
C53 C 0.46615(11) 0.07310(14) 0.31959(13) 0.0416(6) Uani 1 1 d . . . . .
H53 H 0.5061 0.0441 0.3273 0.050 Uiso 1 1 calc R . . . .
C6 C 0.48975(10) 0.87625(14) 0.18023(12) 0.0365(5) Uani 1 1 d . . . . .
H6 H 0.5176 0.9182 0.1647 0.044 Uiso 1 1 calc R . . . .
C18 C 0.13905(11) 0.84849(15) 0.25281(10) 0.0377(6) Uani 1 1 d . . . . .
H18 H 0.0930 0.8446 0.2417 0.045 Uiso 1 1 calc R . . . .
C83 C 0.06609(10) 0.45089(13) 0.20897(12) 0.0379(5) Uani 1 1 d . . . . .
H83 H 0.0339 0.4547 0.2456 0.046 Uiso 1 1 calc R . . . .
C58 C 0.42166(12) 0.35008(14) 0.48411(11) 0.0396(6) Uani 1 1 d . . . . .
H58 H 0.4577 0.3736 0.5102 0.048 Uiso 1 1 calc R . . . .
C55 C 0.50355(10) 0.17060(15) 0.41220(12) 0.0415(6) Uani 1 1 d . . . . .
H55 H 0.5435 0.1415 0.4196 0.050 Uiso 1 1 calc R . . . .
C52 C 0.42284(11) 0.04799(13) 0.26836(13) 0.0395(6) Uani 1 1 d . . . . .
H52 H 0.4300 -0.0011 0.2443 0.047 Uiso 1 1 calc R . . . .
C19 C 0.16683(11) 0.92160(14) 0.26412(11) 0.0375(5) Uani 1 1 d . . . . .
H19 H 0.1402 0.9682 0.2617 0.045 Uiso 1 1 calc R . . . .
C84 C 0.06362(11) 0.50240(13) 0.15068(12) 0.0381(5) Uani 1 1 d . . . . .
H84 H 0.0296 0.5414 0.1471 0.046 Uiso 1 1 calc R . . . .
C11 C 0.38818(12) 0.64677(14) 0.31890(10) 0.0399(6) Uani 1 1 d . . . . .
C59 C 0.36179(12) 0.38645(13) 0.48349(11) 0.0380(5) Uani 1 1 d . . . . .
H59 H 0.3578 0.4390 0.5020 0.046 Uiso 1 1 calc R . . . .
C61 C 0.24081(11) 0.38050(13) 0.46257(11) 0.0379(5) Uani 1 1 d . . . . .
H61 H 0.2370 0.4343 0.4778 0.045 Uiso 1 1 calc R . . . .
C7 C 0.51049(11) 0.82698(15) 0.23368(12) 0.0416(6) Uani 1 1 d . . . . .
H7 H 0.5547 0.8316 0.2519 0.050 Uiso 1 1 calc R . . . .
C62 C 0.18555(11) 0.33802(13) 0.44829(11) 0.0386(5) Uani 1 1 d . . . . .
H62 H 0.1434 0.3631 0.4497 0.046 Uiso 1 1 calc R . . . .
C16 C 0.14692(12) 0.70211(15) 0.25586(11) 0.0424(6) Uani 1 1 d . . . . .
H16 H 0.1018 0.6972 0.2411 0.051 Uiso 1 1 calc R . . . .
C15 C 0.18174(13) 0.63665(15) 0.27526(11) 0.0448(6) Uani 1 1 d . . . . .
H15 H 0.1596 0.5869 0.2788 0.054 Uiso 1 1 calc R . . . .
C13 C 0.28483(15) 0.57475(14) 0.32279(11) 0.0472(7) Uani 1 1 d . . . . .
H13 H 0.2616 0.5266 0.3317 0.057 Uiso 1 1 calc R . . . .
C9 C 0.49405(13) 0.71279(17) 0.31484(12) 0.0491(7) Uani 1 1 d . . . . .
H9 H 0.5381 0.7185 0.3332 0.059 Uiso 1 1 calc R . . . .
C12 C 0.34979(15) 0.58052(14) 0.34078(11) 0.0498(7) Uani 1 1 d . . . . .
H12 H 0.3702 0.5394 0.3686 0.060 Uiso 1 1 calc R . . . .
C10 C 0.45633(14) 0.65193(17) 0.33763(12) 0.0511(7) Uani 1 1 d . . . . .
H10 H 0.4760 0.6115 0.3670 0.061 Uiso 1 1 calc R . . . .


_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
C47 H47 0.9500 . ?
C47 C72 1.413(2) . ?
C47 C48 1.377(2) . ?
C73 C48 1.492(3) . ?
C73 C80 1.350(2) . ?
C73 C74 1.493(3) . ?
C34 C35 1.493(2) . ?
C34 C41 1.489(3) . ?
C34 C27 1.360(2) . ?
C72 C71 1.452(3) . ?
C72 C51 1.421(3) . ?
C2 C1 1.381(3) . ?
C2 C27 1.491(3) . ?
C2 C3 1.407(3) . ?
C35 C40 1.392(3) . ?
C35 C36 1.393(2) . ?
C41 C46 1.396(3) . ?
C41 C42 1.394(3) . ?
C81 C80 1.492(3) . ?
C81 C86 1.393(3) . ?
C81 C82 1.395(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.393(2) . ?
C29 C30 1.386(3) . ?
C1 H1 0.9500 . ?
C1 C26 1.410(3) . ?
C48 C49 1.413(3) . ?
C68 C67 1.413(3) . ?
C68 C69 1.457(3) . ?
C68 C63 1.421(3) . ?
C80 C87 1.492(2) . ?
C87 C88 1.392(3) . ?
C87 C92 1.396(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.387(3) . ?
C28 C27 1.490(3) . ?
C28 C33 1.398(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.371(3) . ?
C71 C70 1.444(3) . ?
C71 C54 1.417(3) . ?
C74 C75 1.389(3) . ?
C74 C79 1.401(3) . ?
C26 C5 1.416(3) . ?
C26 C25 1.461(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.386(3) . ?
C91 C90 1.376(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(3) . ?
C86 H86 0.9500 . ?
C86 C85 1.381(3) . ?
C92 H92 0.9500 . ?
C69 C70 1.449(3) . ?
C69 C60 1.408(3) . ?
C70 C57 1.419(3) . ?
C5 C4 1.409(3) . ?
C5 C6 1.433(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(3) . ?
C22 C21 1.410(3) . ?
C22 C23 1.456(3) . ?
C22 C17 1.421(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(3) . ?
C31 C32 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.372(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.383(3) . ?
C25 C24 1.452(3) . ?
C25 C8 1.419(3) . ?
C79 H79 0.9500 . ?
C79 C78 1.387(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.401(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(3) . ?
C30 H30 0.9500 . ?
C51 C50 1.414(3) . ?
C51 C52 1.427(3) . ?
C63 C64 1.410(3) . ?
C63 C62 1.426(3) . ?
C60 C59 1.420(3) . ?
C60 C61 1.427(3) . ?
C23 C24 1.450(3) . ?
C23 C14 1.408(3) . ?
C24 C11 1.422(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.362(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.397(3) . ?
C37 H37 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.381(3) . ?
C78 H78 0.9500 . ?
C78 C77 1.382(3) . ?
C85 H85 0.9500 . ?
C85 C84 1.382(3) . ?
C32 H32 0.9500 . ?
C54 C53 1.422(3) . ?
C54 C55 1.424(3) . ?
C90 H90 0.9500 . ?
C90 C89 1.386(3) . ?
C77 H77 0.9500 . ?
C77 C76 1.381(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.360(3) . ?
C4 H4 0.9500 . ?
C89 H89 0.9500 . ?
C50 H50 0.9500 . ?
C57 C56 1.423(3) . ?
C57 C58 1.412(3) . ?
C44 H44 0.9500 . ?
C17 C18 1.407(3) . ?
C17 C16 1.426(3) . ?
C76 H76 0.9500 . ?
C14 C15 1.423(3) . ?
C14 C13 1.426(3) . ?
C8 C7 1.418(3) . ?
C8 C9 1.425(3) . ?
C65 H65 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.343(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.343(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.349(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.382(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.354(3) . ?
C55 H55 0.9500 . ?
C52 H52 0.9500 . ?
C19 H19 0.9500 . ?
C84 H84 0.9500 . ?
C11 C12 1.419(4) . ?
C11 C10 1.415(3) . ?
C59 H59 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.346(3) . ?
C7 H7 0.9500 . ?
C62 H62 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.349(3) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.350(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.347(4) . ?
C12 H12 0.9500 . ?
C10 H10 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
C72 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C48 C47 C72 122.31(16) . . ?
C48 C73 C74 114.20(15) . . ?
C80 C73 C48 121.95(16) . . ?
C80 C73 C74 123.78(17) . . ?
C41 C34 C35 115.52(15) . . ?
C27 C34 C35 122.44(16) . . ?
C27 C34 C41 122.02(16) . . ?
C47 C72 C71 123.29(16) . . ?
C47 C72 C51 117.20(17) . . ?
C51 C72 C71 119.39(17) . . ?
C1 C2 C27 118.76(16) . . ?
C1 C2 C3 118.93(17) . . ?
C3 C2 C27 122.12(16) . . ?
C40 C35 C34 121.54(16) . . ?
C40 C35 C36 118.37(17) . . ?
C36 C35 C34 119.97(16) . . ?
C46 C41 C34 120.47(16) . . ?
C42 C41 C34 121.23(16) . . ?
C42 C41 C46 118.09(17) . . ?
C86 C81 C80 120.03(16) . . ?
C86 C81 C82 118.43(18) . . ?
C82 C81 C80 121.47(17) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C28 121.04(18) . . ?
C2 C1 H1 118.7 . . ?
C2 C1 C26 122.70(18) . . ?
C26 C1 H1 118.7 . . ?
C47 C48 C73 119.97(16) . . ?
C47 C48 C49 119.40(17) . . ?
C49 C48 C73 120.53(16) . . ?
C67 C68 C69 123.58(17) . . ?
C67 C68 C63 117.42(17) . . ?
C63 C68 C69 118.62(17) . . ?
C73 C80 C81 123.17(16) . . ?
C73 C80 C87 121.46(17) . . ?
C87 C80 C81 115.37(15) . . ?
C88 C87 C80 120.90(16) . . ?
C88 C87 C92 118.09(17) . . ?
C92 C87 C80 120.93(16) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 120.97(18) . . ?
C45 C46 H46 119.5 . . ?
C29 C28 C27 121.04(16) . . ?
C29 C28 C33 118.10(17) . . ?
C33 C28 C27 120.86(16) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 C68 121.73(18) . . ?
C66 C67 H67 119.1 . . ?
C70 C71 C72 124.39(16) . . ?
C54 C71 C72 117.32(18) . . ?
C54 C71 C70 118.08(18) . . ?
C34 C27 C2 120.99(16) . . ?
C34 C27 C28 122.56(17) . . ?
C28 C27 C2 116.23(15) . . ?
C75 C74 C73 119.83(16) . . ?
C75 C74 C79 118.49(17) . . ?
C79 C74 C73 121.63(16) . . ?
C1 C26 C5 117.35(17) . . ?
C1 C26 C25 122.84(18) . . ?
C5 C26 C25 119.57(17) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.63(18) . . ?
C39 C40 H40 119.7 . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C90 C91 C92 120.39(17) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 C87 121.11(17) . . ?
C89 C88 H88 119.4 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.88(17) . . ?
C37 C36 H36 119.6 . . ?
C81 C86 H86 119.5 . . ?
C85 C86 C81 121.05(18) . . ?
C85 C86 H86 119.5 . . ?
C87 C92 H92 119.7 . . ?
C91 C92 C87 120.68(17) . . ?
C91 C92 H92 119.7 . . ?
C70 C69 C68 123.82(17) . . ?
C60 C69 C68 117.60(17) . . ?
C60 C69 C70 118.09(17) . . ?
C71 C70 C69 125.27(17) . . ?
C57 C70 C71 117.58(18) . . ?
C57 C70 C69 117.15(18) . . ?
C26 C5 C6 119.63(19) . . ?
C4 C5 C26 119.28(17) . . ?
C4 C5 C6 120.99(19) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.40(18) . . ?
C38 C39 H39 119.8 . . ?
C21 C22 C23 123.09(18) . . ?
C21 C22 C17 117.13(18) . . ?
C17 C22 C23 119.39(18) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.31(19) . . ?
C32 C31 H31 120.3 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.65(19) . . ?
C20 C21 H21 119.2 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.88(18) . . ?
C76 C75 H75 119.6 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.95(19) . . ?
C43 C42 H42 119.5 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.53(18) . . ?
C32 C33 H33 119.7 . . ?
C24 C25 C26 124.47(17) . . ?
C8 C25 C26 116.96(19) . . ?
C8 C25 C24 118.30(18) . . ?
C74 C79 H79 119.9 . . ?
C78 C79 C74 120.26(18) . . ?
C78 C79 H79 119.9 . . ?
C67 C66 H66 119.9 . . ?
C67 C66 C65 120.28(19) . . ?
C65 C66 H66 119.9 . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C37 119.32(18) . . ?
C37 C38 H38 120.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.71(18) . . ?
C4 C3 H3 120.1 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.19(18) . . ?
C31 C30 H30 119.9 . . ?
C72 C51 C52 119.40(19) . . ?
C50 C51 C72 119.55(17) . . ?
C50 C51 C52 120.97(19) . . ?
C68 C63 C62 120.04(19) . . ?
C64 C63 C68 119.25(18) . . ?
C64 C63 C62 120.50(19) . . ?
C69 C60 C59 119.8(2) . . ?
C69 C60 C61 119.91(18) . . ?
C59 C60 C61 120.14(19) . . ?
C24 C23 C22 124.42(18) . . ?
C14 C23 C22 116.93(19) . . ?
C14 C23 C24 118.38(19) . . ?
C23 C24 C25 125.90(17) . . ?
C11 C24 C25 117.4(2) . . ?
C11 C24 C23 116.7(2) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.84(18) . . ?
C50 C49 H49 120.1 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.42(19) . . ?
C83 C82 H82 119.8 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
C36 C37 C38 120.36(18) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.14(19) . . ?
C44 C45 H45 119.9 . . ?
C79 C78 H78 119.8 . . ?
C77 C78 C79 120.37(19) . . ?
C77 C78 H78 119.8 . . ?
C86 C85 H85 120.1 . . ?
C86 C85 C84 119.87(19) . . ?
C84 C85 H85 120.1 . . ?
C31 C32 C33 120.72(19) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C71 C54 C53 119.4(2) . . ?
C71 C54 C55 119.7(2) . . ?
C53 C54 C55 120.9(2) . . ?
C91 C90 H90 120.1 . . ?
C91 C90 C89 119.75(18) . . ?
C89 C90 H90 120.1 . . ?
C78 C77 H77 120.2 . . ?
C76 C77 C78 119.68(19) . . ?
C76 C77 H77 120.2 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C63 C64 H64 119.1 . . ?
C65 C64 C63 121.70(19) . . ?
C65 C64 H64 119.1 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.61(18) . . ?
C3 C4 H4 119.2 . . ?
C88 C89 C90 119.96(18) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C51 C50 H50 119.3 . . ?
C49 C50 C51 121.41(18) . . ?
C49 C50 H50 119.3 . . ?
C70 C57 C56 119.3(2) . . ?
C58 C57 C70 119.5(2) . . ?
C58 C57 C56 121.2(2) . . ?
C45 C44 C43 119.70(19) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C22 C17 C16 119.2(2) . . ?
C18 C17 C22 119.9(2) . . ?
C18 C17 C16 120.8(2) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.31(19) . . ?
C77 C76 H76 119.8 . . ?
C23 C14 C15 120.0(2) . . ?
C23 C14 C13 119.6(2) . . ?
C15 C14 C13 120.3(2) . . ?
C25 C8 C9 119.7(2) . . ?
C7 C8 C25 120.2(2) . . ?
C7 C8 C9 120.0(2) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 C66 119.51(19) . . ?
C64 C65 H65 120.2 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.1(2) . . ?
C55 C56 H56 119.4 . . ?
C54 C53 H53 118.9 . . ?
C52 C53 C54 122.2(2) . . ?
C52 C53 H53 118.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.26(19) . . ?
C84 C83 H83 119.9 . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.14(19) . . ?
C59 C58 H58 119.4 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.5(2) . . ?
C56 C55 H55 119.7 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 H52 120.0 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 C85 120.0(2) . . ?
C83 C84 H84 120.0 . . ?
C12 C11 C24 119.6(2) . . ?
C10 C11 C24 119.6(2) . . ?
C10 C11 C12 120.8(2) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 C60 120.2(2) . . ?
C58 C59 H59 119.9 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.3(2) . . ?
C62 C61 H61 119.4 . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 121.9(2) . . ?
C6 C7 H7 119.0 . . ?
C63 C62 H62 119.9 . . ?
C61 C62 C63 120.2(2) . . ?
C61 C62 H62 119.9 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.5(2) . . ?
C9 C10 H10 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_qhb_2aiehelicene_0m
_database_code_depnum_ccdc_archive 'CCDC 1960879'
loop_
_audit_author_name
_audit_author_address
'Chengshuo Shen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-09-12
_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         'C48 H30'
_chemical_formula_sum            'C48 H30'
_chemical_formula_weight         606.72
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.2316(10)
_cell_length_b                   17.9626(17)
_cell_length_c                   38.228(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6339.1(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.42
_cell_measurement_theta_min      4.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1104 before and 0.0669 after correction. The Ratio of minimum to maximum transmission is 0.8827. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            121858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.154
_diffrn_reflns_theta_min         4.627
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                5959
_reflns_number_total             6830
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.661
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.039
_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)+(0.0746P)²+3.2925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.033) H26(0.04) H15(0.037) H27(0.047) H30(0.04) H2(0.041)
 H14(0.043) H28(0.048) H29(0.046) H3(0.046) H21(0.043) H25(0.046) H20(0.045)
 H4(0.05) H5(0.054) H13(0.051) H24(0.057) H16(0.047) H19(0.055) H12(0.055)
 H22(0.055) H8(0.063) H23(0.058) H10(0.059) H11(0.058) H18(0.059) H9(0.062)
 H7(0.063) H17(0.059) H6(0.061)
 Fixed X: H1(0.5606) H26(-0.0831) H15(0.5731) H27(-0.2219) H30(-0.0538)
 H2(0.2371) H14(0.3543) H28(-0.2859) H29(-0.2021) H3(0.3692) H21(0.1298) H25(-
 0.2362) H20(0.0365) H4(0.5877) H5(0.8222) H13(0.236) H24(-0.3476) H16(0.4267)
 H19(0.1444) H12(0.3442) H22(0.0131) H8(1.1411) H23(-0.2237) H10(0.7853)
 H11(0.5485) H18(0.3917) H9(1.0152) H7(1.1488) H17(0.5336) H6(1.0364)
 Fixed Y: H1(0.6818) H26(0.6398) H15(0.7015) H27(0.5335) H30(0.6517)
 H2(0.5316) H14(0.7384) H28(0.4891) H29(0.5489) H3(0.4631) H21(0.7977)
 H25(0.785) H20(0.8838) H4(0.4401) H5(0.4681) H13(0.8426) H24(0.8655)
 H16(0.7859) H19(0.9988) H12(0.9103) H22(0.8738) H8(0.7595) H23(0.9095)
 H10(0.9153) H11(0.9343) H18(1.0092) H9(0.8484) H7(0.642) H17(0.9035) H6(0.5458)
 Fixed Z: H1(0.357) H26(0.4889) H15(0.2736) H27(0.484) H30(0.3843) H2(0.3518)
 H14(0.2513) H28(0.4291) H29(0.3796) H3(0.3128) H21(0.4994) H25(0.4431)
 H20(0.4227) H4(0.2782) H5(0.2666) H13(0.274) H24(0.4818) H16(0.4286)
 H19(0.4236) H12(0.3176) H22(0.5391) H8(0.3318) H23(0.5298) H10(0.3704)
 H11(0.3576) H18(0.4282) H9(0.3607) H7(0.3006) H17(0.4293) H6(0.2741)
;
_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
C1 C 0.52188(16) 0.63847(8) 0.34746(4) 0.0273(3) Uani 1 1 d . . . . .
H1 H 0.5606 0.6818 0.3570 0.033 Uiso 1 1 calc R . . . .
C2 C 0.38647(16) 0.61442(8) 0.35873(4) 0.0279(3) Uani 1 1 d . . . . .
C27 C 0.30322(16) 0.65697(8) 0.38348(4) 0.0288(3) Uani 1 1 d . . . . .
C44 C -0.10546(18) 0.62112(9) 0.46683(4) 0.0333(3) Uani 1 1 d . . . . .
H26 H -0.0831 0.6398 0.4889 0.040 Uiso 1 1 calc R . . . .
C43 C -0.05305(17) 0.65741(8) 0.43711(4) 0.0298(3) Uani 1 1 d . . . . .
C28 C 0.22676(17) 0.69320(9) 0.40272(4) 0.0308(3) Uani 1 1 d . . . . .
C21 C 0.52789(17) 0.74331(9) 0.28284(4) 0.0304(3) Uani 1 1 d . . . . .
H15 H 0.5731 0.7015 0.2736 0.037 Uiso 1 1 calc R . . . .
C26 C 0.60289(16) 0.59916(9) 0.32194(4) 0.0294(3) Uani 1 1 d . . . . .
C22 C 0.59585(17) 0.78246(9) 0.31032(4) 0.0297(3) Uani 1 1 d . . . . .
C45 C -0.19001(19) 0.55792(10) 0.46398(5) 0.0392(4) Uani 1 1 d . . . . .
H27 H -0.2219 0.5335 0.4840 0.047 Uiso 1 1 calc R . . . .
C37 C -0.04066(17) 0.78270(8) 0.46694(4) 0.0307(3) Uani 1 1 d . . . . .
C48 C -0.08902(18) 0.62887(9) 0.40439(4) 0.0330(3) Uani 1 1 d . . . . .
H30 H -0.0538 0.6517 0.3843 0.040 Uiso 1 1 calc R . . . .
C5 C 0.54476(18) 0.53039(9) 0.30990(4) 0.0339(3) Uani 1 1 d . . . . .
C3 C 0.32842(18) 0.54778(9) 0.34495(4) 0.0341(3) Uani 1 1 d . . . . .
H2 H 0.2371 0.5316 0.3518 0.041 Uiso 1 1 calc R . . . .
C20 C 0.39651(18) 0.76541(10) 0.26940(4) 0.0355(4) Uani 1 1 d . . . . .
H14 H 0.3543 0.7384 0.2513 0.043 Uiso 1 1 calc R . . . .
C30 C 0.21902(18) 0.82207(9) 0.42631(4) 0.0310(3) Uani 1 1 d . . . . .
C25 C 0.74581(17) 0.62264(10) 0.30956(4) 0.0333(3) Uani 1 1 d . . . . .
C29 C 0.15083(18) 0.74634(9) 0.42443(4) 0.0322(3) Uani 1 1 d . . . . .
C46 C -0.22728(19) 0.53097(9) 0.43115(5) 0.0404(4) Uani 1 1 d . . . . .
H28 H -0.2859 0.4891 0.4291 0.048 Uiso 1 1 calc R . . . .
C47 C -0.17683(19) 0.56673(9) 0.40160(5) 0.0380(4) Uani 1 1 d . . . . .
H29 H -0.2021 0.5489 0.3796 0.046 Uiso 1 1 calc R . . . .
C24 C 0.81236(17) 0.69383(10) 0.31692(4) 0.0348(4) Uani 1 1 d . . . . .
C23 C 0.73750(18) 0.76266(10) 0.32424(4) 0.0331(3) Uani 1 1 d . . . . .
C4 C 0.4075(2) 0.50732(9) 0.32144(5) 0.0381(4) Uani 1 1 d . . . . .
H3 H 0.3692 0.4631 0.3128 0.046 Uiso 1 1 calc R . . . .
C36 C 0.02677(17) 0.72933(9) 0.44177(4) 0.0316(3) Uani 1 1 d . . . . .
C38 C 0.03319(19) 0.81041(9) 0.49590(4) 0.0356(4) Uani 1 1 d . . . . .
H21 H 0.1298 0.7977 0.4994 0.043 Uiso 1 1 calc R . . . .
C42 C -0.18476(19) 0.80341(10) 0.46212(5) 0.0385(4) Uani 1 1 d . . . . .
H25 H -0.2362 0.7850 0.4431 0.046 Uiso 1 1 calc R . . . .
C35 C 0.1368(2) 0.88717(9) 0.42437(4) 0.0375(4) Uani 1 1 d . . . . .
H20 H 0.0365 0.8838 0.4227 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6286(2) 0.48308(10) 0.28753(4) 0.0415(4) Uani 1 1 d . . . . .
H4 H 0.5877 0.4401 0.2782 0.050 Uiso 1 1 calc R . . . .
C17 C 0.52602(19) 0.84791(9) 0.32261(5) 0.0377(4) Uani 1 1 d . . . . .
C8 C 0.83048(19) 0.56813(11) 0.29171(4) 0.0408(4) Uani 1 1 d . . . . .
C7 C 0.7670(2) 0.50089(11) 0.27995(5) 0.0451(4) Uani 1 1 d . . . . .
H5 H 0.8222 0.4681 0.2666 0.054 Uiso 1 1 calc R . . . .
C11 C 0.96791(19) 0.69708(12) 0.31677(5) 0.0443(4) Uani 1 1 d . . . . .
C19 C 0.32581(19) 0.82830(10) 0.28275(5) 0.0426(4) Uani 1 1 d . . . . .
H13 H 0.2360 0.8426 0.2740 0.051 Uiso 1 1 calc R . . . .
C41 C -0.2520(2) 0.85124(10) 0.48549(6) 0.0478(5) Uani 1 1 d . . . . .
H24 H -0.3476 0.8655 0.4818 0.057 Uiso 1 1 calc R . . . .
C31 C 0.36920(19) 0.82839(10) 0.42788(5) 0.0393(4) Uani 1 1 d . . . . .
H16 H 0.4267 0.7859 0.4286 0.047 Uiso 1 1 calc R . . . .
C34 C 0.2013(2) 0.95614(10) 0.42489(5) 0.0460(4) Uani 1 1 d . . . . .
H19 H 0.1444 0.9988 0.4236 0.055 Uiso 1 1 calc R . . . .
C14 C 0.8124(2) 0.81873(11) 0.34311(4) 0.0426(4) Uani 1 1 d . . . . .
C18 C 0.3908(2) 0.86841(10) 0.30881(5) 0.0457(4) Uani 1 1 d . . . . .
H12 H 0.3442 0.9103 0.3176 0.055 Uiso 1 1 calc R . . . .
C39 C -0.0363(2) 0.85668(10) 0.51945(5) 0.0460(4) Uani 1 1 d . . . . .
H22 H 0.0131 0.8738 0.5391 0.055 Uiso 1 1 calc R . . . .
C12 C 1.0404(2) 0.75785(13) 0.33220(5) 0.0522(5) Uani 1 1 d . . . . .
H8 H 1.1411 0.7595 0.3318 0.063 Uiso 1 1 calc R . . . .
C40 C -0.1781(2) 0.87762(10) 0.51410(5) 0.0482(5) Uani 1 1 d . . . . .
H23 H -0.2237 0.9095 0.5298 0.058 Uiso 1 1 calc R . . . .
C15 C 0.7373(2) 0.88194(11) 0.35581(5) 0.0493(5) Uani 1 1 d . . . . .
H10 H 0.7853 0.9153 0.3704 0.059 Uiso 1 1 calc R . . . .
C16 C 0.5980(2) 0.89486(11) 0.34734(5) 0.0487(5) Uani 1 1 d . . . . .
H11 H 0.5485 0.9343 0.3576 0.058 Uiso 1 1 calc R . . . .
C33 C 0.3487(2) 0.96243(11) 0.42729(5) 0.0491(5) Uani 1 1 d . . . . .
H18 H 0.3917 1.0092 0.4282 0.059 Uiso 1 1 calc R . . . .
C13 C 0.9663(2) 0.81319(13) 0.34735(5) 0.0516(5) Uani 1 1 d . . . . .
H9 H 1.0152 0.8484 0.3607 0.062 Uiso 1 1 calc R . . . .
C10 C 1.0482(2) 0.63898(14) 0.30113(5) 0.0526(5) Uani 1 1 d . . . . .
H7 H 1.1488 0.6420 0.3006 0.063 Uiso 1 1 calc R . . . .
C32 C 0.4333(2) 0.89915(12) 0.42832(5) 0.0490(5) Uani 1 1 d . . . . .
H17 H 0.5336 0.9035 0.4293 0.059 Uiso 1 1 calc R . . . .
C9 C 0.9826(2) 0.57980(13) 0.28707(5) 0.0510(5) Uani 1 1 d . . . . .
H6 H 1.0364 0.5458 0.2741 0.061 Uiso 1 1 calc R . . . .


_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
C1 H1 0.9300 . ?
C1 C2 1.391(2) . ?
C1 C26 1.418(2) . ?
C2 C27 1.439(2) . ?
C2 C3 1.413(2) . ?
C27 C28 1.209(2) . ?
C44 H26 0.9300 . ?
C44 C43 1.396(2) . ?
C44 C45 1.382(2) . ?
C43 C48 1.392(2) . ?
C43 C36 1.498(2) . ?
C28 C29 1.446(2) . ?
C21 H15 0.9300 . ?
C21 C22 1.411(2) . ?
C21 C20 1.376(2) . ?
C26 C5 1.423(2) . ?
C26 C25 1.464(2) . ?
C22 C23 1.456(2) . ?
C22 C17 1.421(2) . ?
C45 H27 0.9300 . ?
C45 C46 1.388(3) . ?
C37 C36 1.494(2) . ?
C37 C38 1.392(2) . ?
C37 C42 1.394(2) . ?
C48 H30 0.9300 . ?
C48 C47 1.384(2) . ?
C5 C4 1.404(2) . ?
C5 C6 1.433(2) . ?
C3 H2 0.9300 . ?
C3 C4 1.367(2) . ?
C20 H14 0.9300 . ?
C20 C19 1.401(2) . ?
C30 C29 1.501(2) . ?
C30 C35 1.396(2) . ?
C30 C31 1.392(2) . ?
C25 C24 1.446(3) . ?
C25 C8 1.426(2) . ?
C29 C36 1.358(2) . ?
C46 H28 0.9300 . ?
C46 C47 1.380(3) . ?
C47 H29 0.9300 . ?
C24 C23 1.444(2) . ?
C24 C11 1.437(2) . ?
C23 C14 1.419(2) . ?
C4 H3 0.9300 . ?
C38 H21 0.9300 . ?
C38 C39 1.383(2) . ?
C42 H25 0.9300 . ?
C42 C41 1.386(3) . ?
C35 H20 0.9300 . ?
C35 C34 1.375(2) . ?
C6 H4 0.9300 . ?
C6 C7 1.348(3) . ?
C17 C18 1.405(3) . ?
C17 C16 1.431(3) . ?
C8 C7 1.416(3) . ?
C8 C9 1.431(3) . ?
C7 H5 0.9300 . ?
C11 C12 1.410(3) . ?
C11 C10 1.413(3) . ?
C19 H13 0.9300 . ?
C19 C18 1.368(3) . ?
C41 H24 0.9300 . ?
C41 C40 1.373(3) . ?
C31 H16 0.9300 . ?
C31 C32 1.402(3) . ?
C34 H19 0.9300 . ?
C34 C33 1.369(3) . ?
C14 C15 1.416(3) . ?
C14 C13 1.433(3) . ?
C18 H12 0.9300 . ?
C39 H22 0.9300 . ?
C39 C40 1.377(3) . ?
C12 H8 0.9300 . ?
C12 C13 1.338(3) . ?
C40 H23 0.9300 . ?
C15 H10 0.9300 . ?
C15 C16 1.346(3) . ?
C16 H11 0.9300 . ?
C33 H18 0.9300 . ?
C33 C32 1.380(3) . ?
C13 H9 0.9300 . ?
C10 H7 0.9300 . ?
C10 C9 1.336(3) . ?
C32 H17 0.9300 . ?
C9 H6 0.9300 . ?

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
C2 C1 H1 118.9 . . ?
C2 C1 C26 122.18(14) . . ?
C26 C1 H1 118.9 . . ?
C1 C2 C27 121.25(14) . . ?
C1 C2 C3 119.23(14) . . ?
C3 C2 C27 119.51(14) . . ?
C28 C27 C2 175.97(16) . . ?
C43 C44 H26 119.5 . . ?
C45 C44 H26 119.5 . . ?
C45 C44 C43 121.02(15) . . ?
C44 C43 C36 118.44(14) . . ?
C48 C43 C44 118.45(14) . . ?
C48 C43 C36 122.82(14) . . ?
C27 C28 C29 170.77(17) . . ?
C22 C21 H15 119.1 . . ?
C20 C21 H15 119.1 . . ?
C20 C21 C22 121.73(15) . . ?
C1 C26 C5 117.13(14) . . ?
C1 C26 C25 123.68(15) . . ?
C5 C26 C25 119.03(14) . . ?
C21 C22 C23 123.34(14) . . ?
C21 C22 C17 117.19(15) . . ?
C17 C22 C23 119.26(15) . . ?
C44 C45 H27 120.1 . . ?
C44 C45 C46 119.83(16) . . ?
C46 C45 H27 120.1 . . ?
C38 C37 C36 122.51(15) . . ?
C38 C37 C42 118.51(15) . . ?
C42 C37 C36 118.93(15) . . ?
C43 C48 H30 119.8 . . ?
C47 C48 C43 120.41(15) . . ?
C47 C48 H30 119.8 . . ?
C26 C5 C6 120.26(16) . . ?
C4 C5 C26 119.65(14) . . ?
C4 C5 C6 120.02(16) . . ?
C2 C3 H2 120.2 . . ?
C4 C3 C2 119.53(15) . . ?
C4 C3 H2 120.2 . . ?
C21 C20 H14 119.7 . . ?
C21 C20 C19 120.50(16) . . ?
C19 C20 H14 119.7 . . ?
C35 C30 C29 121.91(15) . . ?
C31 C30 C29 119.58(15) . . ?
C31 C30 C35 118.39(15) . . ?
C24 C25 C26 125.07(14) . . ?
C8 C25 C26 116.79(16) . . ?
C8 C25 C24 117.85(15) . . ?
C28 C29 C30 114.99(14) . . ?
C36 C29 C28 122.70(15) . . ?
C36 C29 C30 122.30(15) . . ?
C45 C46 H28 120.2 . . ?
C47 C46 C45 119.60(15) . . ?
C47 C46 H28 120.2 . . ?
C48 C47 H29 119.7 . . ?
C46 C47 C48 120.66(16) . . ?
C46 C47 H29 119.7 . . ?
C23 C24 C25 126.27(14) . . ?
C11 C24 C25 117.35(16) . . ?
C11 C24 C23 116.38(17) . . ?
C24 C23 C22 124.63(15) . . ?
C14 C23 C22 116.76(16) . . ?
C14 C23 C24 118.23(16) . . ?
C5 C4 H3 118.9 . . ?
C3 C4 C5 122.12(15) . . ?
C3 C4 H3 118.9 . . ?
C37 C36 C43 115.16(13) . . ?
C29 C36 C43 123.42(14) . . ?
C29 C36 C37 121.42(14) . . ?
C37 C38 H21 119.8 . . ?
C39 C38 C37 120.34(17) . . ?
C39 C38 H21 119.8 . . ?
C37 C42 H25 119.8 . . ?
C41 C42 C37 120.49(17) . . ?
C41 C42 H25 119.8 . . ?
C30 C35 H20 119.4 . . ?
C34 C35 C30 121.23(17) . . ?
C34 C35 H20 119.4 . . ?
C5 C6 H4 120.0 . . ?
C7 C6 C5 119.97(18) . . ?
C7 C6 H4 120.0 . . ?
C22 C17 C16 119.71(17) . . ?
C18 C17 C22 119.74(16) . . ?
C18 C17 C16 120.44(17) . . ?
C25 C8 C9 119.77(19) . . ?
C7 C8 C25 120.70(16) . . ?
C7 C8 C9 119.47(17) . . ?
C6 C7 C8 121.76(16) . . ?
C6 C7 H5 119.1 . . ?
C8 C7 H5 119.1 . . ?
C12 C11 C24 120.26(19) . . ?
C12 C11 C10 120.00(18) . . ?
C10 C11 C24 119.74(19) . . ?
C20 C19 H13 120.5 . . ?
C18 C19 C20 119.06(16) . . ?
C18 C19 H13 120.5 . . ?
C42 C41 H24 119.8 . . ?
C40 C41 C42 120.35(18) . . ?
C40 C41 H24 119.8 . . ?
C30 C31 H16 120.2 . . ?
C30 C31 C32 119.66(18) . . ?
C32 C31 H16 120.2 . . ?
C35 C34 H19 119.8 . . ?
C33 C34 C35 120.40(19) . . ?
C33 C34 H19 119.8 . . ?
C23 C14 C13 119.44(19) . . ?
C15 C14 C23 120.29(17) . . ?
C15 C14 C13 120.16(18) . . ?
C17 C18 H12 119.2 . . ?
C19 C18 C17 121.67(16) . . ?
C19 C18 H12 119.2 . . ?
C38 C39 H22 119.7 . . ?
C40 C39 C38 120.58(18) . . ?
C40 C39 H22 119.7 . . ?
C11 C12 H8 119.5 . . ?
C13 C12 C11 120.93(17) . . ?
C13 C12 H8 119.5 . . ?
C41 C40 C39 119.71(17) . . ?
C41 C40 H23 120.1 . . ?
C39 C40 H23 120.1 . . ?
C14 C15 H10 119.2 . . ?
C16 C15 C14 121.58(17) . . ?
C16 C15 H10 119.2 . . ?
C17 C16 H11 120.0 . . ?
C15 C16 C17 120.07(18) . . ?
C15 C16 H11 120.0 . . ?
C34 C33 H18 120.1 . . ?
C34 C33 C32 119.80(17) . . ?
C32 C33 H18 120.1 . . ?
C14 C13 H9 119.7 . . ?
C12 C13 C14 120.58(19) . . ?
C12 C13 H9 119.7 . . ?
C11 C10 H7 119.3 . . ?
C9 C10 C11 121.32(17) . . ?
C9 C10 H7 119.3 . . ?
C31 C32 H17 119.8 . . ?
C33 C32 C31 120.48(18) . . ?
C33 C32 H17 119.8 . . ?
C8 C9 H6 119.6 . . ?
C10 C9 C8 120.76(18) . . ?
C10 C9 H6 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_180601_4_teh_0m
_database_code_depnum_ccdc_archive 'CCDC 1960873'
loop_
_audit_author_name
_audit_author_address
'Chengshuo Shen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30'
_chemical_formula_sum            'C48 H30'
_chemical_formula_weight         606.72
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.5706(4)
_cell_length_b                   10.1978(4)
_cell_length_c                   17.0183(7)
_cell_angle_alpha                102.247(2)
_cell_angle_beta                 90.604(2)
_cell_angle_gamma                96.768(2)
_cell_volume                     1610.78(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.168
_cell_measurement_theta_min      4.471
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0913 before and 0.0683 after correction. The Ratio of minimum to maximum transmission is 0.9261. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36707
_diffrn_reflns_theta_full        65.17
_diffrn_reflns_theta_max         65.17
_diffrn_reflns_theta_min         2.66
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                4630
_reflns_number_total             5470
_reflns_threshold_expression     >2sigma(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1166
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0375P)²+28.4145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3442
_refine_ls_wR_factor_ref         0.3484
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H11(0.034) H13(0.032) H16(0.04) H18(0.044) H19(0.038) H20(0.04)
 H21(0.032) H22(0.033) H25(0.029) H28(0.039) H29(0.041) H30(0.045) H31(0.04)
 H32(0.04) H33(0.046) H34(0.032) H35(0.035) H36(0.041) H37(0.043) H38(0.039)
 H39(0.045) H40(0.049) H41(0.05) H42(0.042) H43(0.038) H44(0.047) H45(0.044)
 H46(0.049) H47(0.061) H48(0.048)
 Fixed X: H11(0.0816) H13(0.0107) H16(-0.0816) H18(-0.2306) H19(0.585)
 H20(0.6321) H21(0.2263) H22(0.3343) H25(0.0508) H28(0.141) H29(0.6564)
 H30(0.1224) H31(0.559) H32(0.0993) H33(0.3554) H34(-0.0882) H35(0.4938)
 H36(0.6596) H37(-0.0946) H38(0.4147) H39(-0.1404) H40(0.6567) H41(0.629) H42(-
 0.2455) H43(-0.1108) H44(0.7128) H45(0.7652) H46(0.8872) H47(0.8354)
 H48(0.4835)
 Fixed Y: H11(0.3778) H13(0.1235) H16(0.4116) H18(-0.0756) H19(0.1959)
 H20(0.0547) H21(0.1649) H22(0.3913) H25(-0.1136) H28(0.4077) H29(0.4138) H30(-
 0.3352) H31(-0.2416) H32(0.3414) H33(-0.3284) H34(-0.0367) H35(0.1624) H36(-
 0.096) H37(-0.2287) H38(0.6774) H39(0.3262) H40(0.5953) H41(0.7726)
 H42(0.1396) H43(0.3983) H44(0.5625) H45(0.1544) H46(0.3294) H47(0.5487)
 H48(0.8315)
 Fixed Z: H11(0.125) H13(-0.0212) H16(0.3456) H18(-0.4549) H19(0.1137) H20(-
 0.1594) H21(-0.2794) H22(0.321) H25(-0.2398) H28(0.4007) H29(0.2975) H30(-
 0.5333) H31(-0.4047) H32(-0.229) H33(-0.4986) H34(-0.1345) H35(-0.0634) H36(-
 0.2912) H37(-0.5214) H38(0.233) H39(-0.2655) H40(0.1109) H41(0.4479) H42(-
 0.3568) H43(0.2078) H44(0.4192) H45(0.0227) H46(-0.0248) H47(0.0188)
 H48(0.3537)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
C1 C 0.2131(8) 0.1246(7) -0.0551(4) 0.0260(16) Uani 1 1 d . . .
C2 C 0.5265(7) 0.5291(7) 0.2534(4) 0.0263(16) Uani 1 1 d . . .
C3 C 0.1396(8) -0.0803(7) -0.3759(4) 0.0271(16) Uani 1 1 d . . .
C4 C 0.3008(7) 0.0751(7) -0.1187(4) 0.0235(15) Uani 1 1 d . . .
C5 C 0.2380(7) -0.0069(7) -0.1918(4) 0.0230(15) Uani 1 1 d . . .
C6 C 0.0829(9) -0.1724(8) -0.4449(4) 0.0309(17) Uani 1 1 d . . .
C7 C 0.3269(8) -0.0468(7) -0.2595(4) 0.0252(15) Uani 1 1 d . . .
C8 C 0.4728(8) -0.0366(8) -0.2437(5) 0.0296(17) Uani 1 1 d . . .
C9 C -0.0742(8) 0.0357(8) -0.3732(4) 0.0291(17) Uani 1 1 d . . .
C10 C 0.0655(7) 0.0366(7) -0.3450(4) 0.0244(15) Uani 1 1 d . . .
C11 C 0.0947(7) 0.3852(7) 0.1813(5) 0.0286(16) Uani 1 1 d . . .
H11 H 0.0816 0.3778 0.1250 0.034 Uiso 1 1 calc R . .
C12 C 0.2726(8) -0.1031(7) -0.3407(4) 0.0247(15) Uani 1 1 d . . .
C13 C 0.0695(8) 0.0867(7) -0.0628(4) 0.0266(16) Uani 1 1 d . . .
H13 H 0.0107 0.1235 -0.0212 0.032 Uiso 1 1 calc R . .
C14 C 0.3576(9) -0.1858(8) -0.3926(5) 0.0328(18) Uani 1 1 d . . .
C15 C 0.3503(8) 0.3676(7) 0.1597(4) 0.0266(16) Uani 1 1 d . . .
C16 C -0.0029(8) 0.4045(8) 0.3120(5) 0.0330(18) Uani 1 1 d . . .
H16 H -0.0816 0.4116 0.3456 0.040 Uiso 1 1 calc R . .
C17 C 0.6008(8) 0.4001(7) 0.1202(4) 0.0267(16) Uani 1 1 d . . .
C18 C -0.1349(9) -0.0716(8) -0.4381(5) 0.0366(19) Uani 1 1 d . . .
H18 H -0.2306 -0.0756 -0.4549 0.044 Uiso 1 1 calc R . .
C19 C 0.6348(8) 0.2684(8) 0.0945(5) 0.0317(17) Uani 1 1 d . . .
H19 H 0.5850 0.1959 0.1137 0.038 Uiso 1 1 calc R . .
C20 C 0.5329(8) 0.0432(8) -0.1684(5) 0.0337(18) Uani 1 1 d . . .
H20 H 0.6321 0.0547 -0.1594 0.040 Uiso 1 1 calc R . .
C21 C 0.1291(8) 0.1569(7) -0.2939(4) 0.0265(16) Uani 1 1 d . . .
H21 H 0.2263 0.1649 -0.2794 0.032 Uiso 1 1 calc R . .
C22 C 0.2443(8) 0.3927(7) 0.2974(4) 0.0276(16) Uani 1 1 d . . .
H22 H 0.3343 0.3913 0.3210 0.033 Uiso 1 1 calc R . .
C23 C 0.4843(8) 0.4280(7) 0.1770(4) 0.0265(16) Uani 1 1 d . . .
C24 C 0.3157(8) 0.2802(7) 0.0817(4) 0.0266(16) Uani 1 1 d . . .
C25 C 0.0924(8) -0.0509(7) -0.1938(4) 0.0239(15) Uani 1 1 d . . .
H25 H 0.0508 -0.1136 -0.2398 0.029 Uiso 1 1 calc R . .
C26 C 0.2725(8) 0.2094(7) 0.0192(4) 0.0284(16) Uani 1 1 d . . .
C27 C 0.2298(7) 0.3850(7) 0.2139(4) 0.0245(15) Uani 1 1 d . . .
C28 C 0.1295(9) 0.4024(8) 0.3446(5) 0.0322(18) Uani 1 1 d . . .
H28 H 0.1410 0.4077 0.4007 0.039 Uiso 1 1 calc R . .
C29 C 0.6184(8) 0.4974(8) 0.3093(5) 0.0341(18) Uani 1 1 d . . .
H29 H 0.6564 0.4138 0.2975 0.041 Uiso 1 1 calc R . .
C30 C 0.1637(9) -0.2700(9) -0.4882(5) 0.0377(19) Uani 1 1 d . . .
H30 H 0.1224 -0.3352 -0.5333 0.045 Uiso 1 1 calc R . .
C31 C 0.5028(8) -0.1850(8) -0.3702(5) 0.0336(18) Uani 1 1 d . . .
H31 H 0.5590 -0.2416 -0.4047 0.040 Uiso 1 1 calc R . .
C32 C 0.0544(8) 0.2627(8) -0.2647(5) 0.0331(18) Uani 1 1 d . . .
H32 H 0.0993 0.3414 -0.2290 0.040 Uiso 1 1 calc R . .
C33 C 0.2987(9) -0.2705(8) -0.4655(5) 0.038(2) Uani 1 1 d . . .
H33 H 0.3554 -0.3284 -0.4986 0.046 Uiso 1 1 calc R . .
C34 C 0.0097(8) -0.0057(7) -0.1315(4) 0.0269(16) Uani 1 1 d . . .
H34 H -0.0882 -0.0367 -0.1345 0.032 Uiso 1 1 calc R . .
C35 C 0.4512(8) 0.1024(8) -0.1102(5) 0.0292(17) Uani 1 1 d . . .
H35 H 0.4938 0.1624 -0.0634 0.035 Uiso 1 1 calc R . .
C36 C 0.5607(9) -0.1057(8) -0.3013(5) 0.0344(18) Uani 1 1 d . . .
H36 H 0.6596 -0.0960 -0.2912 0.041 Uiso 1 1 calc R . .
C37 C -0.0570(9) -0.1652(8) -0.4747(5) 0.0358(19) Uani 1 1 d . . .
H37 H -0.0946 -0.2287 -0.5214 0.043 Uiso 1 1 calc R . .
C38 C 0.4764(8) 0.6541(8) 0.2705(5) 0.0325(18) Uani 1 1 d . . .
H38 H 0.4147 0.6774 0.2330 0.039 Uiso 1 1 calc R . .
C39 C -0.0874(8) 0.2547(8) -0.2873(5) 0.0372(19) Uani 1 1 d . . .
H39 H -0.1404 0.3262 -0.2655 0.045 Uiso 1 1 calc R . .
C40 C 0.6770(9) 0.5051(9) 0.0928(5) 0.040(2) Uani 1 1 d . . .
H40 H 0.6567 0.5953 0.1109 0.049 Uiso 1 1 calc R . .
C41 C 0.6035(9) 0.7112(9) 0.3982(5) 0.042(2) Uani 1 1 d . . .
H41 H 0.6290 0.7726 0.4479 0.050 Uiso 1 1 calc R . .
C42 C -0.1494(8) 0.1439(8) -0.3409(5) 0.0348(18) Uani 1 1 d . . .
H42 H -0.2455 0.1396 -0.3568 0.042 Uiso 1 1 calc R . .
C43 C -0.0202(8) 0.3963(7) 0.2304(5) 0.0319(18) Uani 1 1 d . . .
H43 H -0.1108 0.3983 0.2078 0.038 Uiso 1 1 calc R . .
C44 C 0.6534(9) 0.5865(9) 0.3809(5) 0.040(2) Uani 1 1 d . . .
H44 H 0.7128 0.5625 0.4192 0.047 Uiso 1 1 calc R . .
C45 C 0.7423(8) 0.2439(9) 0.0403(5) 0.0367(19) Uani 1 1 d . . .
H45 H 0.7652 0.1544 0.0227 0.044 Uiso 1 1 calc R . .
C46 C 0.8151(9) 0.3475(9) 0.0124(5) 0.041(2) Uani 1 1 d . . .
H46 H 0.8872 0.3294 -0.0248 0.049 Uiso 1 1 calc R . .
C47 C 0.7841(10) 0.4771(9) 0.0381(6) 0.050(3) Uani 1 1 d . . .
H47 H 0.8354 0.5487 0.0188 0.061 Uiso 1 1 calc R . .
C48 C 0.5164(9) 0.7454(9) 0.3427(5) 0.040(2) Uani 1 1 d . . .
H48 H 0.4835 0.8315 0.3537 0.048 Uiso 1 1 calc R . .


_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
C1 C4 1.420(10) . ?
C1 C13 1.380(10) . ?
C1 C26 1.441(10) . ?
C2 C23 1.496(10) . ?
C2 C29 1.400(11) . ?
C2 C38 1.389(11) . ?
C3 C6 1.399(10) . ?
C3 C10 1.464(10) . ?
C3 C12 1.464(10) . ?
C4 C5 1.425(10) . ?
C4 C35 1.433(10) . ?
C5 C7 1.457(10) . ?
C5 C25 1.410(10) . ?
C6 C30 1.420(11) . ?
C6 C37 1.442(11) . ?
C7 C8 1.406(10) . ?
C7 C12 1.445(10) . ?
C8 C20 1.438(11) . ?
C8 C36 1.425(11) . ?
C9 C10 1.414(10) . ?
C9 C18 1.442(11) . ?
C9 C42 1.405(11) . ?
C10 C21 1.411(10) . ?
C11 C27 1.402(10) . ?
C11 C43 1.388(11) . ?
C12 C14 1.419(10) . ?
C13 C34 1.406(10) . ?
C14 C31 1.435(11) . ?
C14 C33 1.420(12) . ?
C15 C23 1.356(10) . ?
C15 C24 1.444(10) . ?
C15 C27 1.488(10) . ?
C16 C28 1.383(11) . ?
C16 C43 1.381(11) . ?
C17 C19 1.399(11) . ?
C17 C23 1.496(10) . ?
C17 C40 1.390(11) . ?
C18 C37 1.334(12) . ?
C19 C45 1.398(11) . ?
C20 C35 1.354(11) . ?
C21 C32 1.373(10) . ?
C22 C27 1.411(10) . ?
C22 C28 1.368(11) . ?
C24 C26 1.191(10) . ?
C25 C34 1.364(10) . ?
C29 C44 1.368(11) . ?
C30 C33 1.345(12) . ?
C31 C36 1.347(12) . ?
C32 C39 1.395(11) . ?
C38 C48 1.394(11) . ?
C39 C42 1.362(12) . ?
C40 C47 1.405(12) . ?
C41 C44 1.386(13) . ?
C41 C48 1.378(13) . ?
C45 C46 1.368(12) . ?
C46 C47 1.370(12) . ?

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
C4 C1 C26 120.9(7) . . ?
C13 C1 C4 119.9(7) . . ?
C13 C1 C26 119.1(7) . . ?
C29 C2 C23 119.5(7) . . ?
C38 C2 C23 121.5(7) . . ?
C38 C2 C29 119.0(7) . . ?
C6 C3 C10 117.9(7) . . ?
C6 C3 C12 118.3(7) . . ?
C12 C3 C10 123.8(6) . . ?
C1 C4 C5 119.3(6) . . ?
C1 C4 C35 121.5(7) . . ?
C5 C4 C35 119.2(6) . . ?
C4 C5 C7 119.1(6) . . ?
C25 C5 C4 118.0(6) . . ?
C25 C5 C7 122.8(6) . . ?
C3 C6 C30 120.7(8) . . ?
C3 C6 C37 120.0(7) . . ?
C30 C6 C37 119.3(7) . . ?
C8 C7 C5 117.8(7) . . ?
C8 C7 C12 118.6(6) . . ?
C12 C7 C5 123.5(6) . . ?
C7 C8 C20 119.5(7) . . ?
C7 C8 C36 120.5(7) . . ?
C36 C8 C20 120.0(7) . . ?
C10 C9 C18 119.8(7) . . ?
C42 C9 C10 119.5(7) . . ?
C42 C9 C18 120.6(7) . . ?
C9 C10 C3 118.9(7) . . ?
C21 C10 C3 123.8(6) . . ?
C21 C10 C9 117.0(7) . . ?
C43 C11 C27 120.7(7) . . ?
C7 C12 C3 126.4(6) . . ?
C14 C12 C3 116.4(7) . . ?
C14 C12 C7 117.2(7) . . ?
C1 C13 C34 120.5(7) . . ?
C12 C14 C31 119.5(7) . . ?
C12 C14 C33 120.2(7) . . ?
C33 C14 C31 120.3(7) . . ?
C23 C15 C24 119.3(7) . . ?
C23 C15 C27 125.9(7) . . ?
C24 C15 C27 114.9(6) . . ?
C43 C16 C28 119.6(7) . . ?
C19 C17 C23 120.5(7) . . ?
C40 C17 C19 119.2(7) . . ?
C40 C17 C23 120.2(7) . . ?
C37 C18 C9 120.2(8) . . ?
C45 C19 C17 119.7(7) . . ?
C35 C20 C8 121.4(7) . . ?
C32 C21 C10 121.9(7) . . ?
C28 C22 C27 120.4(7) . . ?
C2 C23 C17 114.9(6) . . ?
C15 C23 C2 122.8(7) . . ?
C15 C23 C17 122.3(7) . . ?
C26 C24 C15 172.9(8) . . ?
C34 C25 C5 121.8(7) . . ?
C24 C26 C1 177.2(8) . . ?
C11 C27 C15 119.7(7) . . ?
C11 C27 C22 118.0(7) . . ?
C22 C27 C15 122.2(6) . . ?
C22 C28 C16 121.2(7) . . ?
C44 C29 C2 120.2(8) . . ?
C33 C30 C6 120.1(8) . . ?
C36 C31 C14 121.3(7) . . ?
C21 C32 C39 120.0(7) . . ?
C30 C33 C14 121.0(7) . . ?
C25 C34 C13 119.9(7) . . ?
C20 C35 C4 120.4(7) . . ?
C31 C36 C8 119.6(8) . . ?
C18 C37 C6 121.6(8) . . ?
C2 C38 C48 120.1(8) . . ?
C42 C39 C32 119.6(7) . . ?
C17 C40 C47 119.7(8) . . ?
C48 C41 C44 119.5(8) . . ?
C39 C42 C9 121.4(7) . . ?
C16 C43 C11 120.2(7) . . ?
C29 C44 C41 120.9(8) . . ?
C46 C45 C19 120.7(8) . . ?
C45 C46 C47 120.2(8) . . ?
C46 C47 C40 120.5(8) . . ?
C41 C48 C38 120.3(8) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
