#------------------------------------------------------------------------------
#$Date: 2019-11-17 04:24:09 +0100 (dom 17 de nov de 2019) $
#$Revision: 228111 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/21/7122177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7122177
loop_
_publ_author_name
'Qiu, Shuhai'
'Wang, Chaoqiang'
'Xie, Sheng'
'Huang, Xiaobo'
'Chen, Lanlan'
'Zhao, Yunhui'
'Zeng, Zebing'
_publ_section_title
;
 Toward helical-shaped diradicaloids: cyclobutenyl
 o-quinodimethane-bridged indeno[1,2-b]fluorenes.
;
_journal_issue                   81
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11383
_journal_page_last               11386
_journal_paper_doi               10.1039/c8cc05929b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C80 H64 O'
_chemical_formula_sum            'C80 H64 O'
_chemical_formula_weight         1041.31
_chemical_name_systematic        DIF
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-07-11 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9589(5)
_cell_length_b                   17.5568(4)
_cell_length_c                   20.8566(5)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      3.510
_cell_volume                     6942.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.982
_diffrn_reflns_theta_min         3.508
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1330 before and 0.0711 after correction. The Ratio of minimum to maximum transmission is 0.7078. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00144(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0621P)²+3.9760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5387
_reflns_number_total             6602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05929b2.cif
_cod_data_source_block           mjl18043_0m
_cod_depositor_comments
'Adding full bibliography for 7122176--7122178.cif.'
_cod_database_code               7122177
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.946
_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:
 C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C25(H25), C27(H27), C34(H34), C36(H36)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.500000 0.28291(10) 0.250000 0.0397(4) Uani 1 2 d S T P
C1 C 0.48732(9) 0.40387(10) 0.28243(8) 0.0347(4) Uani 1 1 d . . .
C2 C 0.48022(10) 0.32872(11) 0.30063(9) 0.0377(4) Uani 1 1 d . . .
C3 C 0.46189(10) 0.28626(11) 0.35737(9) 0.0373(4) Uani 1 1 d . . .
C4 C 0.42191(10) 0.30821(10) 0.41045(8) 0.0378(4) Uani 1 1 d . . .
C5 C 0.38282(9) 0.37618(11) 0.42485(9) 0.0372(4) Uani 1 1 d . . .
H5 H 0.381244 0.417228 0.395205 0.045 Uiso 1 1 calc R . .
C6 C 0.34816(10) 0.38055(11) 0.48172(9) 0.0396(4) Uani 1 1 d . . .
C7 C 0.30481(10) 0.44129(11) 0.51001(9) 0.0417(4) Uani 1 1 d . . .
C8 C 0.28658(11) 0.51321(12) 0.48893(11) 0.0488(5) Uani 1 1 d . . .
H8 H 0.302193 0.531217 0.448391 0.059 Uiso 1 1 calc R . .
C9 C 0.24486(13) 0.55885(14) 0.52824(11) 0.0589(6) Uani 1 1 d . . .
H9 H 0.231550 0.608230 0.514084 0.071 Uiso 1 1 calc R . .
C10 C 0.22241(13) 0.53317(15) 0.58788(12) 0.0633(6) Uani 1 1 d . . .
H10 H 0.194786 0.565597 0.614319 0.076 Uiso 1 1 calc R . .
C11 C 0.23985(12) 0.46084(14) 0.60924(11) 0.0555(6) Uani 1 1 d . . .
H11 H 0.223694 0.443168 0.649709 0.067 Uiso 1 1 calc R . .
C12 C 0.28125(10) 0.41469(12) 0.57060(10) 0.0464(5) Uani 1 1 d . . .
C13 C 0.30854(11) 0.33784(12) 0.58071(9) 0.0450(5) Uani 1 1 d . . .
C14 C 0.34860(10) 0.31835(11) 0.52778(9) 0.0416(4) Uani 1 1 d . . .
C15 C 0.38573(11) 0.24989(11) 0.51326(9) 0.0437(5) Uani 1 1 d . . .
H15 H 0.386210 0.208424 0.542525 0.052 Uiso 1 1 calc R . .
C16 C 0.42042(10) 0.24566(11) 0.45640(9) 0.0411(4) Uani 1 1 d . . .
C17 C 0.46104(11) 0.18329(11) 0.42862(9) 0.0458(5) Uani 1 1 d . . .
C18 C 0.47547(14) 0.11138(13) 0.45217(12) 0.0631(6) Uani 1 1 d . . .
H18 H 0.457685 0.095771 0.492670 0.076 Uiso 1 1 calc R . .
C19 C 0.51622(16) 0.06265(14) 0.41574(12) 0.0703(7) Uani 1 1 d . . .
H19 H 0.526136 0.012873 0.431162 0.084 Uiso 1 1 calc R . .
C20 C 0.54283(14) 0.08554(13) 0.35688(12) 0.0598(6) Uani 1 1 d . . .
H20 H 0.571476 0.051603 0.332782 0.072 Uiso 1 1 calc R . .
C21 C 0.52813(11) 0.15730(12) 0.33284(10) 0.0476(5) Uani 1 1 d . . .
H21 H 0.546438 0.172498 0.292423 0.057 Uiso 1 1 calc R . .
C22 C 0.48635(10) 0.20700(11) 0.36830(9) 0.0411(4) Uani 1 1 d . . .
C23 C 0.47246(9) 0.47236(10) 0.32243(8) 0.0352(4) Uani 1 1 d . . .
C24 C 0.41706(10) 0.52176(11) 0.30509(9) 0.0395(4) Uani 1 1 d . . .
C25 C 0.40333(11) 0.58489(11) 0.34360(10) 0.0463(5) Uani 1 1 d . . .
H25 H 0.366431 0.618591 0.331579 0.056 Uiso 1 1 calc R . .
C26 C 0.44155(12) 0.60044(11) 0.39893(10) 0.0481(5) Uani 1 1 d . . .
C27 C 0.49427(12) 0.54994(11) 0.41562(9) 0.0459(5) Uani 1 1 d . . .
H27 H 0.520024 0.558842 0.453966 0.055 Uiso 1 1 calc R . .
C28 C 0.51129(10) 0.48655(11) 0.37864(9) 0.0383(4) Uani 1 1 d . . .
C29 C 0.56947(11) 0.43490(13) 0.40079(10) 0.0477(5) Uani 1 1 d . . .
H29A H 0.549253 0.391760 0.424263 0.072 Uiso 1 1 calc GR . .
H29B H 0.601435 0.463184 0.429014 0.072 Uiso 1 1 calc GR . .
H29C H 0.595711 0.416043 0.363549 0.072 Uiso 1 1 calc GR . .
C30 C 0.42475(16) 0.66990(13) 0.43884(12) 0.0687(7) Uani 1 1 d . . .
H30A H 0.412127 0.712328 0.410540 0.103 Uiso 1 1 calc GR . .
H30B H 0.466127 0.683866 0.464430 0.103 Uiso 1 1 calc GR . .
H30C H 0.385096 0.658581 0.467433 0.103 Uiso 1 1 calc GR . .
C31 C 0.36997(11) 0.50756(14) 0.24827(10) 0.0510(5) Uani 1 1 d . . .
H31A H 0.393003 0.526335 0.209285 0.077 Uiso 1 1 calc GR . .
H31B H 0.325103 0.534315 0.254372 0.077 Uiso 1 1 calc GR . .
H31C H 0.361130 0.452784 0.244138 0.077 Uiso 1 1 calc GR . .
C32 C 0.29305(11) 0.28976(12) 0.63757(10) 0.0481(5) Uani 1 1 d . . .
C33 C 0.34381(13) 0.27802(13) 0.68556(10) 0.0533(5) Uani 1 1 d . . .
C34 C 0.32439(15) 0.23586(15) 0.73927(11) 0.0663(7) Uani 1 1 d . . .
H34 H 0.357865 0.228522 0.772596 0.080 Uiso 1 1 calc R . .
C35 C 0.25771(17) 0.20422(16) 0.74565(13) 0.0731(8) Uani 1 1 d . . .
C36 C 0.20992(15) 0.21435(15) 0.69704(13) 0.0716(8) Uani 1 1 d . . .
H36 H 0.164504 0.191926 0.700811 0.086 Uiso 1 1 calc R . .
C37 C 0.22576(12) 0.25638(14) 0.64242(11) 0.0575(6) Uani 1 1 d . . .
C38 C 0.17302(14) 0.26376(16) 0.58828(13) 0.0714(7) Uani 1 1 d . . .
H38A H 0.155222 0.316131 0.586667 0.107 Uiso 1 1 calc GR . .
H38B H 0.133644 0.228648 0.595587 0.107 Uiso 1 1 calc GR . .
H38C H 0.196037 0.251276 0.547546 0.107 Uiso 1 1 calc GR . .
C39 C 0.2385(2) 0.1594(2) 0.80567(15) 0.1082(12) Uani 1 1 d . . .
H39A H 0.263957 0.110843 0.805750 0.162 Uiso 1 1 calc GR . .
H39B H 0.187615 0.149731 0.806143 0.162 Uiso 1 1 calc GR . .
H39C H 0.251624 0.188896 0.843761 0.162 Uiso 1 1 calc GR . .
C40 C 0.41758(13) 0.30908(15) 0.67956(12) 0.0633(6) Uani 1 1 d . . .
H40A H 0.447195 0.272225 0.656739 0.095 Uiso 1 1 calc GR . .
H40B H 0.437092 0.318109 0.722400 0.095 Uiso 1 1 calc GR . .
H40C H 0.416441 0.357101 0.655633 0.095 Uiso 1 1 calc GR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 O1 C2 108.66(19) . 3_655
C1 C1 C23 126.21(9) 3_655 .
C2 C1 C1 106.97(10) . 3_655
C2 C1 C23 126.82(16) . .
O1 C2 C1 108.70(16) . .
O1 C2 C3 113.12(16) . .
C1 C2 C3 138.08(17) . .
C2 C3 C22 122.38(17) . .
C4 C3 C2 129.75(17) . .
C4 C3 C22 107.86(16) . .
C3 C4 C5 132.47(17) . .
C3 C4 C16 108.90(17) . .
C5 C4 C16 118.58(16) . .
C4 C5 H5 120.7 . .
C6 C5 C4 118.62(17) . .
C6 C5 H5 120.7 . .
C5 C6 C7 131.45(18) . .
C5 C6 C14 122.12(18) . .
C14 C6 C7 106.43(16) . .
C8 C7 C6 132.49(18) . .
C8 C7 C12 120.37(19) . .
C12 C7 C6 107.13(17) . .
C7 C8 H8 120.6 . .
C7 C8 C9 118.7(2) . .
C9 C8 H8 120.6 . .
C8 C9 H9 119.5 . .
C10 C9 C8 120.9(2) . .
C10 C9 H9 119.5 . .
C9 C10 H10 119.6 . .
C11 C10 C9 120.8(2) . .
C11 C10 H10 119.6 . .
C10 C11 H11 120.5 . .
C10 C11 C12 118.9(2) . .
C12 C11 H11 120.5 . .
C7 C12 C13 108.73(17) . .
C11 C12 C7 120.2(2) . .
C11 C12 C13 131.0(2) . .
C12 C13 C32 124.78(18) . .
C14 C13 C12 107.92(17) . .
C14 C13 C32 127.3(2) . .
C13 C14 C6 109.78(18) . .
C13 C14 C15 130.49(19) . .
C15 C14 C6 119.71(17) . .
C14 C15 H15 121.0 . .
C16 C15 C14 118.08(18) . .
C16 C15 H15 121.0 . .
C4 C16 C17 107.10(16) . .
C15 C16 C4 122.84(18) . .
C15 C16 C17 130.06(18) . .
C18 C17 C16 130.5(2) . .
C18 C17 C22 121.3(2) . .
C22 C17 C16 108.22(17) . .
C17 C18 H18 120.6 . .
C19 C18 C17 118.8(2) . .
C19 C18 H18 120.6 . .
C18 C19 H19 119.6 . .
C18 C19 C20 120.7(2) . .
C20 C19 H19 119.6 . .
C19 C20 H20 119.6 . .
C21 C20 C19 120.7(2) . .
C21 C20 H20 119.6 . .
C20 C21 H21 120.2 . .
C20 C21 C22 119.5(2) . .
C22 C21 H21 120.2 . .
C17 C22 C3 107.91(17) . .
C21 C22 C3 133.18(18) . .
C21 C22 C17 118.88(18) . .
C24 C23 C1 119.59(16) . .
C28 C23 C1 120.69(16) . .
C28 C23 C24 119.67(17) . .
C23 C24 C31 122.85(17) . .
C25 C24 C23 118.73(18) . .
C25 C24 C31 118.36(18) . .
C24 C25 H25 118.7 . .
C26 C25 C24 122.52(19) . .
C26 C25 H25 118.7 . .
C25 C26 C30 120.4(2) . .
C27 C26 C25 117.43(18) . .
C27 C26 C30 122.2(2) . .
C26 C27 H27 118.6 . .
C26 C27 C28 122.79(19) . .
C28 C27 H27 118.6 . .
C23 C28 C29 122.29(17) . .
C27 C28 C23 118.82(18) . .
C27 C28 C29 118.88(18) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C24 C31 H31A 109.5 . .
C24 C31 H31B 109.5 . .
C24 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C13 121.16(18) . .
C33 C32 C37 120.6(2) . .
C37 C32 C13 118.2(2) . .
C32 C33 C40 121.61(19) . .
C34 C33 C32 118.1(2) . .
C34 C33 C40 120.3(2) . .
C33 C34 H34 119.0 . .
C35 C34 C33 122.1(3) . .
C35 C34 H34 119.0 . .
C34 C35 C39 120.2(3) . .
C36 C35 C34 118.6(2) . .
C36 C35 C39 121.1(3) . .
C35 C36 H36 118.9 . .
C35 C36 C37 122.1(2) . .
C37 C36 H36 118.9 . .
C32 C37 C38 120.6(2) . .
C36 C37 C32 118.4(2) . .
C36 C37 C38 120.9(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C35 C39 H39A 109.5 . .
C35 C39 H39B 109.5 . .
C35 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C33 C40 H40A 109.5 . .
C33 C40 H40B 109.5 . .
C33 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.379(2) .
O1 C2 1.379(2) 3_655
C1 C1 1.436(4) 3_655
C1 C2 1.380(3) .
C1 C23 1.490(2) .
C2 C3 1.441(3) .
C3 C4 1.396(3) .
C3 C22 1.484(3) .
C4 C5 1.437(3) .
C4 C16 1.458(3) .
C5 H5 0.9500 .
C5 C6 1.358(3) .
C6 C7 1.470(3) .
C6 C14 1.454(3) .
C7 C8 1.381(3) .
C7 C12 1.419(3) .
C8 H8 0.9500 .
C8 C9 1.393(3) .
C9 H9 0.9500 .
C9 C10 1.390(3) .
C10 H10 0.9500 .
C10 C11 1.386(3) .
C11 H11 0.9500 .
C11 C12 1.386(3) .
C12 C13 1.460(3) .
C13 C14 1.383(3) .
C13 C32 1.485(3) .
C14 C15 1.426(3) .
C15 H15 0.9500 .
C15 C16 1.358(3) .
C16 C17 1.459(3) .
C17 C18 1.382(3) .
C17 C22 1.409(3) .
C18 H18 0.9500 .
C18 C19 1.381(3) .
C19 H19 0.9500 .
C19 C20 1.387(3) .
C20 H20 0.9500 .
C20 C21 1.384(3) .
C21 H21 0.9500 .
C21 C22 1.391(3) .
C23 C24 1.409(3) .
C23 C28 1.407(3) .
C24 C25 1.393(3) .
C24 C31 1.504(3) .
C25 H25 0.9500 .
C25 C26 1.390(3) .
C26 C27 1.381(3) .
C26 C30 1.510(3) .
C27 H27 0.9500 .
C27 C28 1.392(3) .
C28 C29 1.501(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.404(3) .
C32 C37 1.408(3) .
C33 C34 1.392(3) .
C33 C40 1.506(3) .
C34 H34 0.9500 .
C34 C35 1.387(4) .
C35 C36 1.371(4) .
C35 C39 1.522(4) .
C36 H36 0.9500 .
C36 C37 1.390(3) .
C37 C38 1.514(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.612 -0.527 0.250 961.1 225.6
2 -0.256 -0.560 0.750 961.1 225.6
