# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2013_09_03_1
_database_code_depnum_ccdc_archive 'CCDC 1847370'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H24'
_chemical_formula_moiety         'C20 H24'
_chemical_formula_weight         264.41
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.5971(10)
_cell_length_b                   5.737(5)
_cell_length_c                   12.137(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.7502(10)
_cell_angle_gamma                90.0000
_cell_volume                     804.7(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2781
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288.00
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  0.983

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            7568
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1834
_reflns_number_gt                1663
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1942
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1834
_refine_ls_number_parameters     91
_refine_ls_goodness_of_fit_ref   1.670
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.007
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.160
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.52140(8) 0.06399(16) 0.04352(7) 0.0311(4) Uani 1.0 4 d . . .
C2 C 0.47178(8) 0.05312(16) 0.15435(7) 0.0316(4) Uani 1.0 4 d . . .
C3 C 0.49663(9) -0.13277(19) 0.22767(8) 0.0397(4) Uani 1.0 4 d . . .
C4 C 0.62386(9) 0.22958(18) 0.04041(8) 0.0387(4) Uani 1.0 4 d . . .
C5 C 0.45484(11) -0.1336(3) 0.33184(9) 0.0468(4) Uani 1.0 4 d . . .
C6 C 0.38678(10) 0.0484(3) 0.36457(9) 0.0486(4) Uani 1.0 4 d . . .
C7 C 0.40296(11) 0.23451(18) 0.18866(9) 0.0431(4) Uani 1.0 4 d . . .
C8 C 0.72965(10) 0.1562(3) 0.11687(9) 0.0498(4) Uani 1.0 4 d . . .
C9 C 0.36022(12) 0.2322(3) 0.29242(10) 0.0507(4) Uani 1.0 4 d . . .
C10 C 0.78541(12) -0.0676(3) 0.08131(13) 0.0655(5) Uani 1.0 4 d . . .
H3 H 0.5415 -0.2567 0.2064 0.0476 Uiso 1.0 4 calc R . .
H4A H 0.5999 0.3842 0.0615 0.0464 Uiso 1.0 4 calc R . .
H4B H 0.6460 0.2384 -0.0348 0.0464 Uiso 1.0 4 calc R . .
H5 H 0.4727 -0.2571 0.3799 0.0562 Uiso 1.0 4 calc R . .
H6 H 0.3591 0.0474 0.4343 0.0583 Uiso 1.0 4 calc R . .
H7 H 0.3854 0.3592 0.1413 0.0517 Uiso 1.0 4 calc R . .
H8A H 0.7866 0.2803 0.1190 0.0598 Uiso 1.0 4 calc R . .
H8B H 0.7063 0.1363 0.1912 0.0598 Uiso 1.0 4 calc R . .
H9 H 0.3138 0.3538 0.3135 0.0609 Uiso 1.0 4 calc R . .
H10A H 0.8506 -0.1042 0.1323 0.0786 Uiso 1.0 4 calc R . .
H10B H 0.8108 -0.0481 0.0086 0.0786 Uiso 1.0 4 calc R . .
H10C H 0.7301 -0.1922 0.0805 0.0786 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C1 1.3471(15) yes . 3_655
C1 C2 1.5075(17) yes . .
C1 C4 1.5242(15) yes . .
C2 C3 1.4035(16) yes . .
C2 C7 1.3958(17) yes . .
C3 C5 1.3910(19) yes . .
C4 C8 1.5345(16) yes . .
C5 C6 1.387(2) yes . .
C6 C9 1.3886(19) yes . .
C7 C9 1.391(2) yes . .
C8 C10 1.516(3) yes . .
C3 H3 0.930 no . .
C4 H4A 0.970 no . .
C4 H4B 0.970 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9 0.930 no . .
C10 H10A 0.960 no . .
C10 H10B 0.960 no . .
C10 H10C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 C1 C2 122.28(10) yes 3_655 . .
C1 C1 C4 123.89(9) yes 3_655 . .
C2 C1 C4 113.82(8) yes . . .
C1 C2 C3 121.58(9) yes . . .
C1 C2 C7 120.35(9) yes . . .
C3 C2 C7 118.02(10) yes . . .
C2 C3 C5 120.68(11) yes . . .
C1 C4 C8 113.58(9) yes . . .
C3 C5 C6 120.48(11) yes . . .
C5 C6 C9 119.52(12) yes . . .
C2 C7 C9 121.21(10) yes . . .
C4 C8 C10 113.48(11) yes . . .
C6 C9 C7 120.08(12) yes . . .
C2 C3 H3 119.657 no . . .
C5 C3 H3 119.668 no . . .
C1 C4 H4A 108.846 no . . .
C1 C4 H4B 108.854 no . . .
C8 C4 H4A 108.849 no . . .
C8 C4 H4B 108.851 no . . .
H4A C4 H4B 107.703 no . . .
C3 C5 H5 119.765 no . . .
C6 C5 H5 119.755 no . . .
C5 C6 H6 120.241 no . . .
C9 C6 H6 120.237 no . . .
C2 C7 H7 119.388 no . . .
C9 C7 H7 119.397 no . . .
C4 C8 H8A 108.870 no . . .
C4 C8 H8B 108.873 no . . .
C10 C8 H8A 108.874 no . . .
C10 C8 H8B 108.872 no . . .
H8A C8 H8B 107.714 no . . .
C6 C9 H9 119.953 no . . .
C7 C9 H9 119.968 no . . .
C8 C10 H10A 109.470 no . . .
C8 C10 H10B 109.475 no . . .
C8 C10 H10C 109.478 no . . .
H10A C10 H10B 109.467 no . . .
H10A C10 H10C 109.469 no . . .
H10B C10 H10C 109.469 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 C1 C2 C3 77.68(13) no 3_655 . . .
C1 C1 C2 C7 -104.91(11) no 3_655 . . .
C2 C1 C1 C2 180(79037) no . . 3_655 3_655
C2 C1 C1 C4 0.66(14) no . . 3_655 3_655
C1 C1 C4 C8 -115.37(11) no 3_655 . . .
C4 C1 C1 C2 -0.66(14) no . . 3_655 3_655
C4 C1 C1 C4 180(94770) no . . 3_655 3_655
C2 C1 C4 C8 64.02(11) no . . . .
C4 C1 C2 C3 -101.72(11) no . . . .
C4 C1 C2 C7 75.69(11) no . . . .
C1 C2 C3 C5 176.66(8) no . . . .
C1 C2 C7 C9 -177.39(8) no . . . .
C3 C2 C7 C9 0.11(15) no . . . .
C7 C2 C3 C5 -0.80(14) no . . . .
C2 C3 C5 C6 0.69(16) no . . . .
C1 C4 C8 C10 67.00(12) no . . . .
C3 C5 C6 C9 0.13(17) no . . . .
C5 C6 C9 C7 -0.82(18) no . . . .
C2 C7 C9 C6 0.70(18) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C3 3.304(3) no . 3_655
C1 C7 3.472(3) no . 3_655
C1 C8 3.5949(17) no . 3_655
C1 C10 3.1499(17) no . .
C2 C4 3.002(2) no . 3_655
C2 C6 2.810(3) no . .
C2 C8 3.1186(16) no . .
C3 C4 3.496(3) no . .
C3 C4 3.478(3) no . 3_655
C3 C8 3.5302(19) no . .
C3 C9 2.777(3) no . .
C4 C7 3.2503(19) no . .
C5 C7 2.769(3) no . .
C1 H3 2.6962 no . .
C1 H3 3.2537 no . 3_655
C1 H4A 3.1494 no . 3_655
C1 H4B 2.5988 no . 3_655
C1 H7 2.6600 no . .
C1 H7 3.5350 no . 3_655
C1 H8A 3.3723 no . .
C1 H8B 2.7099 no . .
C1 H10B 3.4777 no . .
C1 H10C 2.8358 no . .
C1 H10C 3.2540 no . 3_655
C2 H4A 2.7140 no . .
C2 H4B 3.3541 no . .
C2 H4B 2.5373 no . 3_655
C2 H5 3.2643 no . .
C2 H8B 2.7605 no . .
C2 H9 3.2633 no . .
C2 H10C 3.4936 no . .
C3 H4B 2.8177 no . 3_655
C3 H6 3.2505 no . .
C3 H7 3.2416 no . .
C3 H8B 2.9439 no . .
C3 H10C 3.3823 no . .
C4 H3 3.4237 no . 3_655
C4 H7 3.2036 no . .
C4 H10A 3.3676 no . .
C4 H10B 2.7434 no . .
C4 H10C 2.7409 no . .
C5 H9 3.2377 no . .
C6 H3 3.2464 no . .
C6 H7 3.2430 no . .
C7 H3 3.2420 no . .
C7 H4A 2.9873 no . .
C7 H4B 3.3156 no . 3_655
C7 H6 3.2484 no . .
C7 H8B 3.5598 no . .
C7 H10B 3.4697 no . 3_655
C7 H10C 3.5041 no . 3_655
C8 H3 3.4563 no . .
C9 H5 3.2368 no . .
C10 H3 3.4920 no . .
C10 H4A 3.3640 no . .
C10 H4B 2.7029 no . .
H3 H4A 3.5932 no . 3_655
H3 H4B 2.8850 no . 3_655
H3 H5 2.3130 no . .
H3 H8B 2.9708 no . .
H3 H10C 2.7945 no . .
H4A H7 2.7480 no . .
H4A H8A 2.2975 no . .
H4A H8B 2.3875 no . .
H4A H10B 3.5781 no . .
H4B H8A 2.3872 no . .
H4B H8B 2.8352 no . .
H4B H10A 3.5796 no . .
H4B H10B 2.5428 no . .
H4B H10C 2.9646 no . .
H5 H6 2.3167 no . .
H6 H9 2.3213 no . .
H7 H9 2.3122 no . .
H7 H10B 3.3143 no . 3_655
H7 H10C 3.0593 no . 3_655
H8A H10A 2.3289 no . .
H8A H10B 2.3422 no . .
H8A H10C 2.8190 no . .
H8B H10A 2.3270 no . .
H8B H10B 2.8190 no . .
H8B H10C 2.3442 no . .
C2 H9 3.5557 no . 2_545
C3 H7 3.3219 no . 1_545
C3 H8A 3.0425 no . 2_645
C3 H9 3.5942 no . 2_545
C3 H10A 3.5836 no . 2_645
C4 H4A 3.5558 no . 3_665
C4 H6 3.3645 no . 4_554
C4 H7 3.2249 no . 3_665
C4 H10C 3.5579 no . 1_565
C5 H6 3.4553 no . 3_656
C5 H8A 3.0487 no . 2_645
C5 H9 3.3636 no . 1_545
C5 H9 3.4515 no . 2_545
C5 H10A 3.5223 no . 2_645
C5 H10B 3.3645 no . 4_445
C6 H4B 3.3691 no . 4_455
C6 H5 3.5877 no . 3_656
C6 H7 3.3326 no . 2_545
C6 H8A 3.5276 no . 4_455
C6 H9 3.2398 no . 2_545
C6 H10B 3.5109 no . 4_445
C6 H10B 3.5075 no . 4_455
C7 H3 3.3303 no . 1_565
C7 H4B 3.5746 no . 3_665
C7 H9 3.3286 no . 2_545
C7 H10A 3.5659 no . 2_655
C8 H3 3.3095 no . 2_655
C8 H5 3.4848 no . 2_655
C8 H6 3.2564 no . 4_554
C8 H10A 3.5341 no . 2_655
C9 H4B 3.3855 no . 4_455
C9 H5 3.3443 no . 1_565
C9 H9 3.1635 no . 2_545
C9 H10A 3.5291 no . 2_655
C9 H10B 3.2779 no . 4_455
C10 H5 3.3238 no . 2_655
C10 H5 3.5473 no . 4_544
C10 H6 3.4269 no . 4_544
C10 H8B 3.2365 no . 2_645
C10 H9 3.5150 no . 4_554
H3 C7 3.3303 no . 1_545
H3 C8 3.3095 no . 2_645
H3 H4A 2.8276 no . 1_545
H3 H7 2.9193 no . 1_545
H3 H8A 2.7949 no . 2_645
H3 H8B 3.1430 no . 2_645
H3 H10A 2.9946 no . 2_645
H4A C4 3.5558 no . 3_665
H4A H3 2.8276 no . 1_565
H4A H4A 2.9653 no . 3_665
H4A H4B 3.5740 no . 3_665
H4A H6 3.5124 no . 4_554
H4A H7 2.8844 no . 3_665
H4A H10C 2.8599 no . 1_565
H4B C6 3.3691 no . 4_554
H4B C7 3.5746 no . 3_665
H4B C9 3.3855 no . 4_554
H4B H4A 3.5740 no . 3_665
H4B H6 2.8132 no . 4_554
H4B H7 2.6557 no . 3_665
H4B H9 2.8373 no . 4_554
H5 C6 3.5877 no . 3_656
H5 C8 3.4848 no . 2_645
H5 C9 3.3443 no . 1_545
H5 C10 3.3238 no . 2_645
H5 C10 3.5473 no . 4_445
H5 H6 3.0997 no . 3_656
H5 H8A 2.7988 no . 2_645
H5 H9 2.9634 no . 1_545
H5 H10A 2.8702 no . 2_645
H5 H10A 3.5697 no . 4_445
H5 H10B 3.2188 no . 2_645
H5 H10B 2.7745 no . 4_445
H6 C4 3.3645 no . 4_455
H6 C5 3.4553 no . 3_656
H6 C8 3.2564 no . 4_455
H6 C10 3.4269 no . 4_445
H6 H4A 3.5124 no . 4_455
H6 H4B 2.8132 no . 4_455
H6 H5 3.0997 no . 3_656
H6 H6 3.5569 no . 3_656
H6 H7 3.1008 no . 2_545
H6 H8A 2.6493 no . 4_455
H6 H10A 3.5057 no . 4_445
H6 H10B 3.0687 no . 4_445
H6 H10B 3.0755 no . 4_455
H6 H10C 3.1588 no . 4_445
H7 C3 3.3219 no . 1_565
H7 C4 3.2249 no . 3_665
H7 C6 3.3326 no . 2_555
H7 H3 2.9193 no . 1_565
H7 H4A 2.8844 no . 3_665
H7 H4B 2.6557 no . 3_665
H7 H6 3.1008 no . 2_555
H8A C3 3.0425 no . 2_655
H8A C5 3.0487 no . 2_655
H8A C6 3.5276 no . 4_554
H8A H3 2.7949 no . 2_655
H8A H5 2.7988 no . 2_655
H8A H6 2.6493 no . 4_554
H8A H8B 3.0747 no . 2_655
H8A H10A 3.5884 no . 2_655
H8A H10C 3.1230 no . 1_565
H8B C10 3.2365 no . 2_655
H8B H3 3.1430 no . 2_655
H8B H8A 3.0747 no . 2_645
H8B H8B 3.3251 no . 2_645
H8B H8B 3.3251 no . 2_655
H8B H10A 2.7337 no . 2_655
H8B H10C 2.9751 no . 2_655
H9 C2 3.5557 no . 2_555
H9 C3 3.5942 no . 2_555
H9 C5 3.3636 no . 1_565
H9 C5 3.4515 no . 2_555
H9 C6 3.2398 no . 2_555
H9 C7 3.3286 no . 2_555
H9 C9 3.1635 no . 2_555
H9 C10 3.5150 no . 4_455
H9 H4B 2.8373 no . 4_455
H9 H5 2.9634 no . 1_565
H9 H9 3.5237 no . 2_545
H9 H9 3.5237 no . 2_555
H9 H10B 2.6197 no . 4_455
H10A C3 3.5836 no . 2_655
H10A C5 3.5223 no . 2_655
H10A C7 3.5659 no . 2_645
H10A C8 3.5341 no . 2_645
H10A C9 3.5291 no . 2_645
H10A H3 2.9946 no . 2_655
H10A H5 2.8702 no . 2_655
H10A H5 3.5697 no . 4_544
H10A H6 3.5057 no . 4_544
H10A H8A 3.5884 no . 2_645
H10A H8B 2.7337 no . 2_645
H10B C5 3.3645 no . 4_544
H10B C6 3.5109 no . 4_544
H10B C6 3.5075 no . 4_554
H10B C9 3.2779 no . 4_554
H10B H5 3.2188 no . 2_655
H10B H5 2.7745 no . 4_544
H10B H6 3.0687 no . 4_544
H10B H6 3.0755 no . 4_554
H10B H9 2.6197 no . 4_554
H10C C4 3.5579 no . 1_545
H10C H4A 2.8599 no . 1_545
H10C H6 3.1588 no . 4_544
H10C H8A 3.1230 no . 1_545
H10C H8B 2.9751 no . 2_645
####################################################################### 
# 
# 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_2013_11_14_2
_database_code_depnum_ccdc_archive 'CCDC 1847371'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H30 B I O2'
_chemical_formula_moiety         'C20 H30 B I O2'
_chemical_formula_weight         440.17
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.663(12)
_cell_length_b                   10.672(8)
_cell_length_c                   15.638(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.433(7)
_cell_angle_gamma                90.0000
_cell_volume                     2198(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4085
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896.00
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.724

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            22765
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5086
_reflns_number_gt                3699
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1184
_refine_ls_wR_factor_ref         0.3500
_refine_ls_number_restraints     7
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5086
_refine_ls_number_parameters     169
_refine_ls_goodness_of_fit_ref   2.136
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.460
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.59247(5) 0.76360(7) 1.01237(4) 0.1012(5) Uani 1.0 4 d . . .
O1 O 0.9504(5) 0.4247(7) 0.8174(5) 0.1073(11) Uani 1.0 4 d . . .
O2 O 0.9113(6) 0.2972(8) 0.9179(6) 0.1073(11) Uani 1.0 4 d . . .
C1 C 1.1167(7) 0.4549(10) 0.9011(8) 0.1073(11) Uani 1.0 4 d . . .
C2 C 1.0380(8) 0.3473(11) 0.8505(8) 0.1073(11) Uani 1.0 4 d . . .
C3 C 1.0917(8) 0.3093(12) 0.7869(8) 0.1073(11) Uani 1.0 4 d . . .
C4 C 1.0063(11) 0.2540(10) 0.9072(11) 0.1073(11) Uani 1.0 4 d . . .
C5 C 1.0803(9) 0.2428(10) 1.0016(9) 0.1073(11) Uani 1.0 4 d . . .
C6 C 0.9887(8) 0.1262(11) 0.8732(8) 0.1073(11) Uani 1.0 4 d . . .
C7 C 0.7800(5) 0.4653(6) 0.8489(5) 0.0557(15) Uani 1.0 4 d . . .
C8 C 0.7116(6) 0.4319(7) 0.8949(6) 0.0674(19) Uani 1.0 4 d . . .
C9 C 0.6225(6) 0.4966(7) 0.8885(6) 0.0707(19) Uani 1.0 4 d . . .
C10 C 0.6012(5) 0.6019(6) 0.8355(4) 0.0558(15) Uani 1.0 4 d . . .
C11 C 0.6679(6) 0.6366(7) 0.7873(5) 0.0680(18) Uani 1.0 4 d . . .
C12 C 0.7555(5) 0.5683(7) 0.7951(5) 0.0643(17) Uani 1.0 4 d . . .
C13 C 0.5058(5) 0.6749(7) 0.8249(5) 0.0644(17) Uani 1.0 4 d . . .
C14 C 0.4278(7) 0.6543(11) 0.7365(6) 0.105(4) Uani 1.0 4 d . . .
C15 C 0.3738(11) 0.5276(12) 0.7283(9) 0.175(8) Uani 1.0 4 d . . .
C16 C 0.2971(12) 0.499(2) 0.6511(12) 0.227(12) Uani 1.0 4 d . . .
C17 C 0.4864(7) 0.7499(7) 0.8843(6) 0.068(2) Uani 1.0 4 d . . .
C18 C 0.3950(7) 0.8330(9) 0.8777(6) 0.086(3) Uani 1.0 4 d . . .
C19 C 0.3230(9) 0.7813(11) 0.9296(9) 0.107(4) Uani 1.0 4 d . . .
C20 C 0.2313(8) 0.8728(13) 0.9169(8) 0.117(4) Uani 1.0 4 d . . .
B1 B 0.8803(10) 0.3940(13) 0.8605(10) 0.1073(11) Uani 1.0 4 d . . .
H1A H 1.1197 0.5209 0.8602 0.1287 Uiso 1.0 4 calc R . .
H1B H 1.1830 0.4190 0.9236 0.1287 Uiso 1.0 4 calc R . .
H1C H 1.0939 0.4883 0.9495 0.1287 Uiso 1.0 4 calc R . .
H3A H 1.1168 0.3822 0.7636 0.1287 Uiso 1.0 4 calc R . .
H3B H 1.0464 0.2643 0.7394 0.1287 Uiso 1.0 4 calc R . .
H3C H 1.1476 0.2563 0.8155 0.1287 Uiso 1.0 4 calc R . .
H5A H 1.0527 0.1857 1.0365 0.1287 Uiso 1.0 4 calc R . .
H5B H 1.0891 0.3237 1.0296 0.1287 Uiso 1.0 4 calc R . .
H5C H 1.1448 0.2122 0.9971 0.1287 Uiso 1.0 4 calc R . .
H6A H 0.9416 0.1275 0.8154 0.1287 Uiso 1.0 4 calc R . .
H6B H 0.9611 0.0768 0.9126 0.1287 Uiso 1.0 4 calc R . .
H6C H 1.0517 0.0902 0.8692 0.1287 Uiso 1.0 4 calc R . .
H8 H 0.7258 0.3625 0.9321 0.0808 Uiso 1.0 4 calc R . .
H9 H 0.5772 0.4695 0.9197 0.0849 Uiso 1.0 4 calc R . .
H11 H 0.6539 0.7057 0.7497 0.0816 Uiso 1.0 4 calc R . .
H12 H 0.8000 0.5932 0.7625 0.0772 Uiso 1.0 4 calc R . .
H14A H 0.4615 0.6614 0.6893 0.1258 Uiso 1.0 4 calc R . .
H14B H 0.3773 0.7204 0.7279 0.1258 Uiso 1.0 4 calc R . .
H15A H 0.4253 0.4630 0.7354 0.2100 Uiso 1.0 4 calc R . .
H15B H 0.3444 0.5201 0.7781 0.2100 Uiso 1.0 4 calc R . .
H16A H 0.3247 0.5020 0.6007 0.2721 Uiso 1.0 4 calc R . .
H16B H 0.2435 0.5600 0.6435 0.2721 Uiso 1.0 4 calc R . .
H16C H 0.2707 0.4173 0.6563 0.2721 Uiso 1.0 4 calc R . .
H18A H 0.3581 0.8418 0.8158 0.1030 Uiso 1.0 4 calc R . .
H18B H 0.4180 0.9156 0.9002 0.1030 Uiso 1.0 4 calc R . .
H19A H 0.3583 0.7744 0.9920 0.1279 Uiso 1.0 4 calc R . .
H19B H 0.2993 0.6986 0.9078 0.1279 Uiso 1.0 4 calc R . .
H20A H 0.1913 0.8699 0.8563 0.1408 Uiso 1.0 4 calc R . .
H20B H 0.2560 0.9565 0.9313 0.1408 Uiso 1.0 4 calc R . .
H20C H 0.1903 0.8483 0.9553 0.1408 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 C17 2.142(8) yes . .
O1 C2 1.433(13) yes . .
O1 B1 1.350(18) yes . .
O2 C4 1.429(17) yes . .
O2 B1 1.360(16) yes . .
C1 C2 1.628(15) yes . .
C2 C3 1.442(19) yes . .
C2 C4 1.47(2) yes . .
C4 C5 1.557(19) yes . .
C4 C6 1.461(16) yes . .
C7 C8 1.370(12) yes . .
C7 C12 1.370(10) yes . .
C7 B1 1.536(15) yes . .
C8 C9 1.379(11) yes . .
C9 C10 1.382(10) yes . .
C10 C11 1.379(11) yes . .
C10 C13 1.490(10) yes . .
C11 C12 1.379(11) yes . .
C13 C14 1.520(10) yes . .
C13 C17 1.305(12) yes . .
C14 C15 1.530(17) yes . .
C15 C16 1.40(2) yes . .
C17 C18 1.512(13) yes . .
C18 C19 1.535(17) yes . .
C19 C20 1.559(17) yes . .
C1 H1A 0.960 no . .
C1 H1B 0.960 no . .
C1 H1C 0.960 no . .
C3 H3A 0.960 no . .
C3 H3B 0.960 no . .
C3 H3C 0.960 no . .
C5 H5A 0.960 no . .
C5 H5B 0.960 no . .
C5 H5C 0.960 no . .
C6 H6A 0.960 no . .
C6 H6B 0.960 no . .
C6 H6C 0.960 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19A 0.970 no . .
C19 H19B 0.970 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 O1 B1 108.3(9) yes . . .
C4 O2 B1 107.4(11) yes . . .
O1 C2 C1 98.6(8) yes . . .
O1 C2 C3 116.2(10) yes . . .
O1 C2 C4 104.9(10) yes . . .
C1 C2 C3 98.2(9) yes . . .
C1 C2 C4 116.5(10) yes . . .
C3 C2 C4 120.7(11) yes . . .
O2 C4 C2 105.9(9) yes . . .
O2 C4 C5 107.1(13) yes . . .
O2 C4 C6 106.1(10) yes . . .
C2 C4 C5 113.7(10) yes . . .
C2 C4 C6 117.3(14) yes . . .
C5 C4 C6 106.0(9) yes . . .
C8 C7 C12 116.2(7) yes . . .
C8 C7 B1 121.4(8) yes . . .
C12 C7 B1 122.3(9) yes . . .
C7 C8 C9 122.9(7) yes . . .
C8 C9 C10 119.5(8) yes . . .
C9 C10 C11 118.8(7) yes . . .
C9 C10 C13 122.1(7) yes . . .
C11 C10 C13 119.0(6) yes . . .
C10 C11 C12 119.6(7) yes . . .
C7 C12 C11 122.9(8) yes . . .
C10 C13 C14 113.9(7) yes . . .
C10 C13 C17 125.4(6) yes . . .
C14 C13 C17 120.7(7) yes . . .
C13 C14 C15 114.2(9) yes . . .
C14 C15 C16 119.6(13) yes . . .
I1 C17 C13 119.5(6) yes . . .
I1 C17 C18 111.4(6) yes . . .
C13 C17 C18 129.1(8) yes . . .
C17 C18 C19 112.7(8) yes . . .
C18 C19 C20 108.3(10) yes . . .
O1 B1 O2 112.2(11) yes . . .
O1 B1 C7 123.4(11) yes . . .
O2 B1 C7 124.4(12) yes . . .
C2 C1 H1A 109.471 no . . .
C2 C1 H1B 109.471 no . . .
C2 C1 H1C 109.471 no . . .
H1A C1 H1B 109.474 no . . .
H1A C1 H1C 109.470 no . . .
H1B C1 H1C 109.472 no . . .
C2 C3 H3A 109.466 no . . .
C2 C3 H3B 109.474 no . . .
C2 C3 H3C 109.470 no . . .
H3A C3 H3B 109.481 no . . .
H3A C3 H3C 109.465 no . . .
H3B C3 H3C 109.472 no . . .
C4 C5 H5A 109.467 no . . .
C4 C5 H5B 109.476 no . . .
C4 C5 H5C 109.471 no . . .
H5A C5 H5B 109.475 no . . .
H5A C5 H5C 109.465 no . . .
H5B C5 H5C 109.474 no . . .
C4 C6 H6A 109.475 no . . .
C4 C6 H6B 109.473 no . . .
C4 C6 H6C 109.474 no . . .
H6A C6 H6B 109.468 no . . .
H6A C6 H6C 109.471 no . . .
H6B C6 H6C 109.468 no . . .
C7 C8 H8 118.537 no . . .
C9 C8 H8 118.539 no . . .
C8 C9 H9 120.253 no . . .
C10 C9 H9 120.266 no . . .
C10 C11 H11 120.195 no . . .
C12 C11 H11 120.202 no . . .
C7 C12 H12 118.550 no . . .
C11 C12 H12 118.550 no . . .
C13 C14 H14A 108.718 no . . .
C13 C14 H14B 108.721 no . . .
C15 C14 H14A 108.705 no . . .
C15 C14 H14B 108.711 no . . .
H14A C14 H14B 107.619 no . . .
C14 C15 H15A 107.429 no . . .
C14 C15 H15B 107.422 no . . .
C16 C15 H15A 107.430 no . . .
C16 C15 H15B 107.426 no . . .
H15A C15 H15B 106.952 no . . .
C15 C16 H16A 109.469 no . . .
C15 C16 H16B 109.471 no . . .
C15 C16 H16C 109.480 no . . .
H16A C16 H16B 109.473 no . . .
H16A C16 H16C 109.470 no . . .
H16B C16 H16C 109.465 no . . .
C17 C18 H18A 109.045 no . . .
C17 C18 H18B 109.052 no . . .
C19 C18 H18A 109.048 no . . .
C19 C18 H18B 109.045 no . . .
H18A C18 H18B 107.808 no . . .
C18 C19 H19A 110.039 no . . .
C18 C19 H19B 110.049 no . . .
C20 C19 H19A 110.037 no . . .
C20 C19 H19B 110.029 no . . .
H19A C19 H19B 108.386 no . . .
C19 C20 H20A 109.473 no . . .
C19 C20 H20B 109.466 no . . .
C19 C20 H20C 109.474 no . . .
H20A C20 H20B 109.476 no . . .
H20A C20 H20C 109.473 no . . .
H20B C20 H20C 109.465 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 O1 B1 O2 -2.8(13) no . . . .
C2 O1 B1 C7 174.2(10) no . . . .
B1 O1 C2 C1 -111.7(9) no . . . .
B1 O1 C2 C3 144.8(9) no . . . .
B1 O1 C2 C4 8.8(11) no . . . .
C4 O2 B1 O1 -4.7(13) no . . . .
C4 O2 B1 C7 178.3(10) no . . . .
B1 O2 C4 C2 10.0(12) no . . . .
B1 O2 C4 C5 131.7(9) no . . . .
B1 O2 C4 C6 -115.4(11) no . . . .
O1 C2 C4 O2 -11.4(12) no . . . .
O1 C2 C4 C5 -128.7(9) no . . . .
O1 C2 C4 C6 106.8(11) no . . . .
C1 C2 C4 O2 96.4(11) no . . . .
C1 C2 C4 C5 -21.0(15) no . . . .
C1 C2 C4 C6 -145.4(9) no . . . .
C3 C2 C4 O2 -144.9(9) no . . . .
C3 C2 C4 C5 97.7(12) no . . . .
C3 C2 C4 C6 -26.7(15) no . . . .
C8 C7 C12 C11 0.6(10) no . . . .
C12 C7 C8 C9 0.1(10) no . . . .
C8 C7 B1 O1 -179.1(9) no . . . .
C8 C7 B1 O2 -2.5(15) no . . . .
B1 C7 C8 C9 177.6(8) no . . . .
C12 C7 B1 O1 -1.8(15) no . . . .
C12 C7 B1 O2 174.9(9) no . . . .
B1 C7 C12 C11 -176.9(8) no . . . .
C7 C8 C9 C10 -1.7(11) no . . . .
C8 C9 C10 C11 2.6(10) no . . . .
C8 C9 C10 C13 179.2(6) no . . . .
C9 C10 C11 C12 -2.0(9) no . . . .
C9 C10 C13 C14 -104.8(7) no . . . .
C9 C10 C13 C17 74.4(10) no . . . .
C11 C10 C13 C14 71.8(8) no . . . .
C11 C10 C13 C17 -109.0(8) no . . . .
C13 C10 C11 C12 -178.7(5) no . . . .
C10 C11 C12 C7 0.4(10) no . . . .
C10 C13 C14 C15 73.9(9) no . . . .
C10 C13 C17 I1 -4.7(12) no . . . .
C10 C13 C17 C18 176.1(7) no . . . .
C14 C13 C17 I1 174.5(7) no . . . .
C14 C13 C17 C18 -4.7(14) no . . . .
C17 C13 C14 C15 -105.3(10) no . . . .
C13 C14 C15 C16 177.4(10) no . . . .
I1 C17 C18 C19 -73.7(7) no . . . .
C13 C17 C18 C19 105.6(10) no . . . .
C17 C18 C19 C20 -179.1(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
I1 C9 3.531(8) no . .
I1 C10 3.290(7) no . .
I1 C19 3.567(12) no . .
O1 C5 3.536(14) no . .
O1 C6 3.308(14) no . .
O1 C12 3.011(11) no . .
O2 C1 3.342(14) no . .
O2 C8 3.019(11) no . .
C1 C5 2.874(17) no . .
C1 B1 3.188(16) no . .
C3 C5 3.48(2) no . .
C3 C6 2.938(18) no . .
C3 B1 3.50(2) no . .
C5 B1 3.425(17) no . .
C6 B1 3.200(18) no . .
C7 C10 2.804(10) no . .
C8 C11 2.725(11) no . .
C9 C12 2.726(12) no . .
C9 C14 3.493(11) no . .
C9 C17 3.272(11) no . .
C10 C15 3.212(14) no . .
C11 C14 3.169(12) no . .
C11 C17 3.452(13) no . .
C13 C19 3.518(16) no . .
C14 C18 3.039(15) no . .
C15 C17 3.457(15) no . .
I1 H9 3.4403 no . .
I1 H18B 3.0272 no . .
I1 H19A 3.1316 no . .
O1 H1A 2.4559 no . .
O1 H1B 3.1711 no . .
O1 H1C 2.5331 no . .
O1 H3A 2.6643 no . .
O1 H3B 2.6435 no . .
O1 H3C 3.2454 no . .
O1 H5B 3.5240 no . .
O1 H6A 3.1741 no . .
O1 H12 2.6939 no . .
O2 H1C 3.1573 no . .
O2 H5A 2.5848 no . .
O2 H5B 2.6022 no . .
O2 H5C 3.2300 no . .
O2 H6A 2.5255 no . .
O2 H6B 2.4568 no . .
O2 H6C 3.1499 no . .
O2 H8 2.6934 no . .
C1 H3A 2.2866 no . .
C1 H3B 3.1885 no . .
C1 H3C 2.6019 no . .
C1 H5B 2.5574 no . .
C1 H5C 2.9674 no . .
C2 H5A 3.3417 no . .
C2 H5B 2.7110 no . .
C2 H5C 2.7722 no . .
C2 H6A 2.6751 no . .
C2 H6B 3.3045 no . .
C2 H6C 2.7607 no . .
C3 H1A 2.5151 no . .
C3 H1B 2.4650 no . .
C3 H1C 3.1734 no . .
C3 H5C 3.3370 no . .
C3 H6A 2.9423 no . .
C3 H6C 2.7924 no . .
C4 H1A 3.4153 no . .
C4 H1B 2.9443 no . .
C4 H1C 2.7751 no . .
C4 H3A 3.3161 no . .
C4 H3B 2.8220 no . .
C4 H3C 2.6944 no . .
C5 H1B 2.8119 no . .
C5 H1C 2.7651 no . .
C5 H3C 3.2814 no . .
C5 H6A 3.2642 no . .
C5 H6B 2.5541 no . .
C5 H6C 2.5818 no . .
C6 H3B 2.8373 no . .
C6 H3C 2.9154 no . .
C6 H5A 2.5506 no . .
C6 H5B 3.2436 no . .
C6 H5C 2.6362 no . .
C7 H9 3.2459 no . .
C7 H11 3.2449 no . .
C8 H12 3.1690 no . .
C9 H11 3.2201 no . .
C9 H15A 3.1126 no . .
C10 H8 3.2163 no . .
C10 H12 3.2149 no . .
C10 H14A 2.6355 no . .
C10 H14B 3.3231 no . .
C10 H15A 2.9013 no . .
C10 H15B 3.4929 no . .
C11 H9 3.2201 no . .
C11 H14A 2.8412 no . .
C12 H8 3.1689 no . .
C13 H9 2.6811 no . .
C13 H11 2.6177 no . .
C13 H15A 2.7316 no . .
C13 H15B 2.6959 no . .
C13 H18A 2.6665 no . .
C13 H18B 3.1892 no . .
C13 H19B 3.4132 no . .
C14 H11 3.0895 no . .
C14 H16A 2.7463 no . .
C14 H16B 2.7432 no . .
C14 H16C 3.3388 no . .
C14 H18A 2.6603 no . .
C15 H9 3.5554 no . .
C16 H14A 2.7697 no . .
C16 H14B 2.7386 no . .
C17 H9 3.2303 no . .
C17 H11 3.5291 no . .
C17 H14A 3.1227 no . .
C17 H14B 2.5221 no . .
C17 H15B 3.2894 no . .
C17 H19A 2.7455 no . .
C17 H19B 2.7331 no . .
C18 H14B 2.5857 no . .
C18 H20A 2.7426 no . .
C18 H20B 2.6267 no . .
C18 H20C 3.3364 no . .
C19 H14B 3.4875 no . .
C20 H18A 2.6585 no . .
C20 H18B 2.6721 no . .
B1 H1A 3.5413 no . .
B1 H1C 3.0497 no . .
B1 H3B 3.5962 no . .
B1 H5B 3.4171 no . .
B1 H6A 3.0980 no . .
B1 H6B 3.5862 no . .
B1 H8 2.6617 no . .
B1 H12 2.6797 no . .
H1A H3A 2.1079 no . .
H1A H3B 3.3267 no . .
H1A H3C 2.9589 no . .
H1A H5B 3.4943 no . .
H1B H3A 2.4549 no . .
H1B H3B 3.4127 no . .
H1B H3C 2.3824 no . .
H1B H5B 2.5609 no . .
H1B H5C 2.6051 no . .
H1C H3A 3.2114 no . .
H1C H3C 3.4473 no . .
H1C H5B 2.1688 no . .
H1C H5C 3.0740 no . .
H3B H6A 2.5499 no . .
H3B H6C 2.7386 no . .
H3C H5C 2.8897 no . .
H3C H6A 3.1322 no . .
H3C H6C 2.4799 no . .
H5A H6A 3.4433 no . .
H5A H6B 2.3198 no . .
H5A H6C 2.8049 no . .
H5B H6B 3.4121 no . .
H5B H6C 3.4751 no . .
H5C H6A 3.5221 no . .
H5C H6B 2.8924 no . .
H5C H6C 2.4413 no . .
H8 H9 2.2922 no . .
H9 H15A 3.0713 no . .
H9 H15B 3.4007 no . .
H11 H12 2.2910 no . .
H11 H14A 2.5897 no . .
H14A H15A 2.3315 no . .
H14A H15B 2.8182 no . .
H14A H16A 2.6317 no . .
H14A H16B 3.0696 no . .
H14A H18A 3.3315 no . .
H14B H15A 2.8186 no . .
H14B H15B 2.3609 no . .
H14B H16A 3.0235 no . .
H14B H16B 2.5949 no . .
H14B H18A 1.9567 no . .
H14B H18B 3.3331 no . .
H14B H19B 3.2708 no . .
H15A H16A 2.2268 no . .
H15A H16B 2.7220 no . .
H15A H16C 2.1997 no . .
H15B H16A 2.7219 no . .
H15B H16B 2.2296 no . .
H15B H16C 2.1971 no . .
H15B H18A 3.4804 no . .
H15B H19B 2.9643 no . .
H18A H19A 2.8480 no . .
H18A H19B 2.3810 no . .
H18A H20A 2.5408 no . .
H18A H20B 2.8375 no . .
H18A H20C 3.5612 no . .
H18B H19A 2.3712 no . .
H18B H19B 2.8483 no . .
H18B H20A 3.0291 no . .
H18B H20B 2.4301 no . .
H18B H20C 3.5170 no . .
H19A H20A 2.8588 no . .
H19A H20B 2.4342 no . .
H19A H20C 2.3497 no . .
H19B H20A 2.3527 no . .
H19B H20B 2.8592 no . .
H19B H20C 2.4307 no . .
I1 H1B 3.5462 no . 3_767
I1 H11 3.5961 no . 4_565
I1 H16A 3.4563 no . 2_656
O1 H6A 3.5780 no . 2_756
O1 H6C 3.4038 no . 2_756
O1 H20A 2.9441 no . 2_646
O2 H1C 3.1015 no . 3_767
O2 H16B 3.2748 no . 2_646
O2 H20C 3.1199 no . 3_667
C1 H8 3.4980 no . 3_767
C1 H19B 3.5856 no . 1_655
C3 H12 2.9525 no . 2_746
C5 H16C 3.4909 no . 4_655
C6 H3A 3.4339 no . 2_746
C6 H16B 3.1915 no . 2_646
C7 H1C 3.2041 no . 3_767
C7 H5B 3.1740 no . 3_767
C7 H14B 3.3945 no . 2_646
C7 H18A 3.0563 no . 2_646
C7 H20A 3.4871 no . 2_646
C8 H1B 3.2380 no . 3_767
C8 H1C 3.2048 no . 3_767
C8 H14B 3.0033 no . 2_646
C8 H18A 3.3190 no . 2_646
C8 H19A 3.1278 no . 3_667
C8 H19B 3.4238 no . 3_667
C9 H1B 3.5139 no . 3_767
C9 H14B 3.4651 no . 2_646
C9 H19A 3.4148 no . 3_667
C11 H3C 3.5669 no . 2_756
C11 H16C 3.1721 no . 2_656
C11 H18A 3.5090 no . 2_646
C12 H3B 3.5734 no . 2_756
C12 H3C 3.1601 no . 2_756
C12 H5B 3.2023 no . 3_767
C12 H18A 3.1345 no . 2_646
C12 H20A 3.3966 no . 2_646
C13 H15A 3.4208 no . 2_656
C15 H11 3.4835 no . 2_646
C16 H5C 3.5446 no . 4_454
C16 H6B 3.5006 no . 2_656
C16 H11 3.4835 no . 2_646
C16 H20B 3.3643 no . 4_564
C16 H20C 3.4308 no . 4_564
C17 H15A 3.3674 no . 2_656
C19 H8 2.8711 no . 3_667
C19 H9 3.5866 no . 3_667
C19 H16A 3.5324 no . 4_565
C20 H6C 3.3150 no . 1_465
C20 H8 3.3886 no . 3_667
C20 H12 3.5986 no . 2_656
C20 H16A 3.1185 no . 4_565
C20 H16B 3.5755 no . 4_565
B1 H1C 3.1590 no . 3_767
B1 H5B 3.4398 no . 3_767
B1 H20A 3.2789 no . 2_646
H1A H3B 3.5271 no . 2_756
H1A H6A 2.8825 no . 2_756
H1A H8 3.5915 no . 3_767
H1A H19B 3.0325 no . 1_655
H1B I1 3.5462 no . 3_767
H1B C8 3.2380 no . 3_767
H1B C9 3.5139 no . 3_767
H1B H8 3.2530 no . 3_767
H1B H19B 3.4199 no . 1_655
H1C O2 3.1015 no . 3_767
H1C C7 3.2041 no . 3_767
H1C C8 3.2048 no . 3_767
H1C B1 3.1590 no . 3_767
H1C H1C 3.3606 no . 3_767
H1C H5B 3.2891 no . 3_767
H1C H8 3.0991 no . 3_767
H3A C6 3.4339 no . 2_756
H3A H5A 3.4997 no . 4_554
H3A H6A 2.9140 no . 2_756
H3A H6B 3.3880 no . 2_756
H3A H6C 3.4638 no . 2_756
H3A H12 3.3490 no . 2_746
H3A H15B 3.3930 no . 1_655
H3A H16B 3.4432 no . 1_655
H3A H16C 3.0434 no . 1_655
H3B C12 3.5734 no . 2_746
H3B H1A 3.5271 no . 2_746
H3B H5A 3.2406 no . 4_554
H3B H12 2.7880 no . 2_746
H3B H20A 3.3868 no . 2_646
H3C C11 3.5669 no . 2_746
H3C C12 3.1601 no . 2_746
H3C H11 3.1872 no . 2_746
H3C H12 2.3434 no . 2_746
H5A H3A 3.4997 no . 4_555
H5A H3B 3.2406 no . 4_555
H5A H6B 2.9317 no . 3_757
H5A H16C 3.2590 no . 4_655
H5A H20C 3.3753 no . 3_667
H5B C7 3.1740 no . 3_767
H5B C12 3.2023 no . 3_767
H5B B1 3.4398 no . 3_767
H5B H1C 3.2891 no . 3_767
H5B H12 3.3221 no . 3_767
H5C C16 3.5446 no . 4_655
H5C H16A 3.4314 no . 4_655
H5C H16C 2.9639 no . 4_655
H5C H20B 3.4122 no . 1_645
H6A O1 3.5780 no . 2_746
H6A H1A 2.8825 no . 2_746
H6A H3A 2.9140 no . 2_746
H6A H16B 2.8616 no . 2_646
H6B C16 3.5006 no . 2_646
H6B H3A 3.3880 no . 2_746
H6B H5A 2.9317 no . 3_757
H6B H6B 3.1218 no . 3_757
H6B H16B 2.7040 no . 2_646
H6B H16C 3.5042 no . 2_646
H6B H20C 3.3865 no . 3_667
H6C O1 3.4038 no . 2_746
H6C C20 3.3150 no . 1_645
H6C H3A 3.4638 no . 2_746
H6C H12 3.2514 no . 2_746
H6C H20A 3.0673 no . 1_645
H6C H20B 3.0537 no . 1_645
H6C H20C 3.2717 no . 1_645
H8 C1 3.4980 no . 3_767
H8 C19 2.8711 no . 3_667
H8 C20 3.3886 no . 3_667
H8 H1A 3.5915 no . 3_767
H8 H1B 3.2530 no . 3_767
H8 H1C 3.0991 no . 3_767
H8 H14A 3.4895 no . 2_646
H8 H14B 2.9454 no . 2_646
H8 H16B 3.5016 no . 2_646
H8 H19A 2.3641 no . 3_667
H8 H19B 2.6954 no . 3_667
H8 H20C 2.8980 no . 3_667
H9 C19 3.5866 no . 3_667
H9 H19A 2.9681 no . 3_667
H9 H19B 3.3044 no . 3_667
H11 I1 3.5961 no . 4_564
H11 C15 3.4835 no . 2_656
H11 C16 3.4835 no . 2_656
H11 H3C 3.1872 no . 2_756
H11 H15A 2.9836 no . 2_656
H11 H15B 3.3847 no . 2_656
H11 H16C 2.7417 no . 2_656
H12 C3 2.9525 no . 2_756
H12 C20 3.5986 no . 2_646
H12 H3A 3.3490 no . 2_756
H12 H3B 2.7880 no . 2_756
H12 H3C 2.3434 no . 2_756
H12 H5B 3.3221 no . 3_767
H12 H6C 3.2514 no . 2_756
H12 H18A 3.4572 no . 2_646
H12 H20A 3.0439 no . 2_646
H12 H20B 3.2661 no . 2_646
H14A H8 3.4895 no . 2_656
H14A H18B 3.5744 no . 2_646
H14A H19A 3.1082 no . 4_564
H14B C7 3.3945 no . 2_656
H14B C8 3.0033 no . 2_656
H14B C9 3.4651 no . 2_656
H14B H8 2.9454 no . 2_656
H15A C13 3.4208 no . 2_646
H15A C17 3.3674 no . 2_646
H15A H11 2.9836 no . 2_646
H15A H18A 3.5119 no . 2_646
H15A H18B 3.4281 no . 2_646
H15B H3A 3.3930 no . 1_455
H15B H11 3.3847 no . 2_646
H16A I1 3.4563 no . 2_646
H16A C19 3.5324 no . 4_564
H16A C20 3.1185 no . 4_564
H16A H5C 3.4314 no . 4_454
H16A H19A 3.0341 no . 4_564
H16A H20B 2.6023 no . 4_564
H16A H20C 2.9798 no . 4_564
H16B O2 3.2748 no . 2_656
H16B C6 3.1915 no . 2_656
H16B C20 3.5755 no . 4_564
H16B H3A 3.4432 no . 1_455
H16B H6A 2.8616 no . 2_656
H16B H6B 2.7040 no . 2_656
H16B H8 3.5016 no . 2_656
H16B H20B 3.3716 no . 4_564
H16B H20C 3.0021 no . 4_564
H16C C5 3.4909 no . 4_454
H16C C11 3.1721 no . 2_646
H16C H3A 3.0434 no . 1_455
H16C H5A 3.2590 no . 4_454
H16C H5C 2.9639 no . 4_454
H16C H6B 3.5042 no . 2_656
H16C H11 2.7417 no . 2_646
H18A C7 3.0563 no . 2_656
H18A C8 3.3190 no . 2_656
H18A C11 3.5090 no . 2_656
H18A C12 3.1345 no . 2_656
H18A H12 3.4572 no . 2_656
H18A H15A 3.5119 no . 2_656
H18B H14A 3.5744 no . 2_656
H18B H15A 3.4281 no . 2_656
H19A C8 3.1278 no . 3_667
H19A C9 3.4148 no . 3_667
H19A H8 2.3641 no . 3_667
H19A H9 2.9681 no . 3_667
H19A H14A 3.1082 no . 4_565
H19A H16A 3.0341 no . 4_565
H19B C1 3.5856 no . 1_455
H19B C8 3.4238 no . 3_667
H19B H1A 3.0325 no . 1_455
H19B H1B 3.4199 no . 1_455
H19B H8 2.6954 no . 3_667
H19B H9 3.3044 no . 3_667
H20A O1 2.9441 no . 2_656
H20A C7 3.4871 no . 2_656
H20A C12 3.3966 no . 2_656
H20A B1 3.2789 no . 2_656
H20A H3B 3.3868 no . 2_656
H20A H6C 3.0673 no . 1_465
H20A H12 3.0439 no . 2_656
H20B C16 3.3643 no . 4_565
H20B H5C 3.4122 no . 1_465
H20B H6C 3.0537 no . 1_465
H20B H12 3.2661 no . 2_656
H20B H16A 2.6023 no . 4_565
H20B H16B 3.3716 no . 4_565
H20C O2 3.1199 no . 3_667
H20C C16 3.4308 no . 4_565
H20C H5A 3.3753 no . 3_667
H20C H6B 3.3865 no . 3_667
H20C H6C 3.2717 no . 1_465
H20C H8 2.8980 no . 3_667
H20C H16A 2.9798 no . 4_565
H20C H16B 3.0021 no . 4_565
