# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_8996
_database_code_depnum_ccdc_archive 'CCDC 1050402'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_date             2015-02-18
_audit_block_code                EMC-EA-200_8996_ANKA56_8837_MC

_chemical_compound_source        unknown

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist

1.000 0.000 0.000 0.00500
-1.000 0.000 0.000 0.00500
0.000 1.000 0.000 0.00800
0.000 -1.000 0.000 0.00800
0.000 0.000 1.000 0.16000
0.000 0.000 -1.000 0.28000

_diffrn_radiation_source         'Synchrotron ANKA, FZK, Karlsruhe'
_diffrn_radiation_monochromator  Si(111)

_exptl_special_details           
; 
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 2,17-Dioxo[3,3](4,4')biphenylophane
;
_chemical_melting_point          ?

_chemical_formula_moiety         'C30 H24 O2'
_chemical_formula_sum            'C30 H24 O2'
_chemical_formula_weight         416.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.067(15)
_cell_length_b                   13.835(6)
_cell_length_c                   15.670(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.254(11)
_cell_angle_gamma                90
_cell_volume                     6724(5)
_cell_formula_units_Z            12


_cell_measurement_temperature    150
_cell_measurement_reflns_used    9793
_cell_measurement_theta_min      2.3435
_cell_measurement_theta_max      32.383

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.999

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.452782
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'TWINABS (Bruker AXS, v. 2012/1)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.80000
_diffrn_radiation_type           Mo-K\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_reflns_number            72812
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.478
_diffrn_reflns_theta_max         32.051
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             72812
_reflns_number_gt                43956
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (G. M. Sheldrick, 1993-2014)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'

_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. 

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.452782 and 1.0 (TWINABS). 

 All crystals studied were partially twinned. The crystal studied was
 twinned by rotation about a* [twin law: 1.0 0.0 0.216 0.0 -1.0 0.0 
 0.0 0.0 -1.0]. Refinement was carried out using data from the major
 domain. For the structure described here the refined occupancy of the 
 second domain was 0.2374(12). The structure was refined using HKLF 5
 data produced using the program TWINABS for the major component.

 Statistics of intensity data scaled with SADABS:

 Resolution  #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma

 Inf - 3.19     125    127     98.4    11.17      74.9   30.20  0.0590  0.0393
3.19 - 2.11     290    290    100.0    12.99      29.4   33.55  0.0543  0.0238
2.11 - 1.67     413    414     99.8    13.41      19.0   33.18  0.0541  0.0242
1.67 - 1.45     419    419    100.0    12.86       9.2   31.13  0.0590  0.0254
1.45 - 1.31     421    422     99.8    11.90       7.1   25.13  0.0703  0.0292
1.31 - 1.21     453    454     99.8    11.09       8.6   24.15  0.0695  0.0302
1.21 - 1.14     392    393     99.7    10.32       9.3   22.35  0.0676  0.0311
1.14 - 1.08     440    442     99.5     9.92       6.8   20.46  0.0768  0.0343
1.08 - 1.03     445    445    100.0     9.58       4.6   17.81  0.0923  0.0408
1.03 - 0.99     412    412    100.0     9.24       3.8   15.11  0.1045  0.0453
0.99 - 0.96     373    373    100.0     8.89       3.0   15.48  0.1209  0.0514
0.96 - 0.93     409    409    100.0     8.76       2.8   13.91  0.1300  0.0538
0.93 - 0.90     471    471    100.0     8.22       2.0   10.63  0.1603  0.0704
0.90 - 0.88     353    353    100.0     8.25       2.0   10.81  0.1735  0.0717
0.88 - 0.85     580    580    100.0     7.74       1.8    9.78  0.1997  0.0819
0.85 - 0.84     218    219     99.5     7.63       1.6    9.73  0.2106  0.0861
0.84 - 0.82     462    462    100.0     7.51       1.8   10.23  0.2134  0.0824
0.82 - 0.80     499    501     99.6     6.94       1.6    8.51  0.2525  0.0952
0.80 - 0.79     270    272     99.3     6.90       1.6    8.43  0.2710  0.0993
0.79 - 0.77     537    574     93.6     3.26       1.5    5.54  0.2984  0.1895
0.77 - 0.75     298    685     43.5     0.66       1.3    3.24  0.3088  0.3120
#------------------------------------------------------------------------------
0.85 - 0.75    2284   2713     84.2     4.73       1.6    7.58  0.2441  0.1354
 Inf - 0.75    8280   8717     95.0     8.45       6.7   16.54  0.0760  0.0405

Merged [A],  lowest resolution = 15.64 Angstroms 

#-------------------------------------------------------------------------------
                              
 99.9% of the diffraction data were complete to 0.82 Å.

 The absorption coeficient was calculated using the X-ray absorption 
 coefficients corresponding to the wavelength of 0.8 Å: 

DISP $C  0.00473  0.00222 14.60850 !source kissel, Creaghb and Hubbell
DISP $H -0.00002  0.00000  0.66620 !source kissel, Creaghb and Hubbell
DISP $O  0.01495  0.00812 43.76101 !source kissel, Creaghb and Hubbell

 Highest peak    0.45  at  0.3311  0.9170  0.1655  [  0.15 A from C10 ]
 Deepest hole   -0.45  at  0.1076  0.3635  0.0445  [  1.38 A from C28 ]
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+7.9824P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         72812
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.1979
_refine_ls_wR_factor_gt          0.1739
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.45296(10) -0.0001(3) 0.2887(2) 0.0238(8) Uani 1 1 d . . . . .
C2 C 0.45543(11) 0.1045(3) 0.3236(2) 0.0269(8) Uani 1 1 d . . . . .
H2A H 0.4515 0.1507 0.2755 0.032 Uiso 1 1 calc R U . . .
H2B H 0.4843 0.1159 0.3520 0.032 Uiso 1 1 calc R U . . .
O2 O 0.22634(9) -0.0552(2) 0.86411(17) 0.0464(8) Uani 1 1 d . . . . .
C3 C 0.42025(11) 0.1223(2) 0.3882(2) 0.0240(8) Uani 1 1 d . . . . .
O3 O 0.38517(10) 0.5243(2) 0.40488(18) 0.0494(8) Uani 1 1 d . . . . .
C4 C 0.43068(10) 0.1425(2) 0.4751(2) 0.0240(8) Uani 1 1 d . . . . .
H4 H 0.4598 0.1547 0.4936 0.029 Uiso 1 1 calc R U . . .
C5 C 0.39829(11) 0.1448(2) 0.5354(2) 0.0234(8) Uani 1 1 d . . . . .
H5 H 0.4062 0.1574 0.5938 0.028 Uiso 1 1 calc R U . . .
C6 C 0.35417(10) 0.1287(2) 0.5102(2) 0.0211(8) Uani 1 1 d . . . . .
C7 C 0.34365(11) 0.1134(3) 0.4216(2) 0.0266(9) Uani 1 1 d . . . . .
H7 H 0.3143 0.1052 0.4023 0.032 Uiso 1 1 calc R U . . .
C8 C 0.37608(11) 0.1103(3) 0.3620(2) 0.0273(8) Uani 1 1 d . . . . .
H8 H 0.3682 0.0999 0.3032 0.033 Uiso 1 1 calc R U . . .
C9 C 0.31935(10) 0.1204(2) 0.5741(2) 0.0218(8) Uani 1 1 d . . . . .
C10 C 0.32866(11) 0.0817(2) 0.6572(2) 0.0244(8) Uani 1 1 d . . . . .
H10 H 0.3577 0.0675 0.6753 0.029 Uiso 1 1 calc R U . . .
C11 C 0.29551(11) 0.0641(2) 0.7132(2) 0.0257(8) Uani 1 1 d . . . . .
H11 H 0.3027 0.0390 0.7686 0.031 Uiso 1 1 calc R U . . .
C12 C 0.25176(11) 0.0830(3) 0.6888(2) 0.0246(8) Uani 1 1 d . . . . .
C13 C 0.24251(11) 0.1257(3) 0.6081(2) 0.0284(9) Uani 1 1 d . . . . .
H13 H 0.2136 0.1424 0.5913 0.034 Uiso 1 1 calc R U . . .
C14 C 0.27568(11) 0.1440(2) 0.5516(2) 0.0264(8) Uani 1 1 d . . . . .
H14 H 0.2685 0.1728 0.4976 0.032 Uiso 1 1 calc R U . . .
C15 C 0.21454(11) 0.0568(3) 0.7466(2) 0.0324(9) Uani 1 1 d . . . . .
H15A H 0.2141 0.1050 0.7932 0.039 Uiso 1 1 calc R U . . .
H15B H 0.1869 0.0623 0.7123 0.039 Uiso 1 1 calc R U . . .
C16 C 0.21720(10) -0.0453(3) 0.7869(2) 0.0267(9) Uani 1 1 d . . . . .
C17 C 0.20735(11) -0.1342(3) 0.7295(2) 0.0317(9) Uani 1 1 d . . . . .
H17A H 0.1798 -0.1240 0.6959 0.038 Uiso 1 1 calc R U . . .
H17B H 0.2042 -0.1921 0.7658 0.038 Uiso 1 1 calc R U . . .
C18 C 0.24387(11) -0.1516(3) 0.6679(2) 0.0264(8) Uani 1 1 d . . . . .
C19 C 0.23951(11) -0.1219(3) 0.5817(2) 0.0298(9) Uani 1 1 d . . . . .
H19 H 0.2124 -0.0988 0.5591 0.036 Uiso 1 1 calc R U . . .
C20 C 0.27469(11) -0.1260(3) 0.5283(2) 0.0277(9) Uani 1 1 d . . . . .
H20 H 0.2708 -0.1057 0.4704 0.033 Uiso 1 1 calc R U . . .
C21 C 0.31561(10) -0.1598(2) 0.5598(2) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.31943(11) -0.1943(2) 0.6453(2) 0.0249(8) Uani 1 1 d . . . . .
H22 H 0.3461 -0.2206 0.6671 0.030 Uiso 1 1 calc R U . . .
C23 C 0.28419(11) -0.1899(3) 0.6984(2) 0.0280(9) Uani 1 1 d . . . . .
H23 H 0.2876 -0.2130 0.7554 0.034 Uiso 1 1 calc R U . . .
C24 C 0.35470(10) -0.1510(2) 0.5064(2) 0.0206(8) Uani 1 1 d . . . . .
C29 C 0.39454(11) -0.1183(2) 0.5444(2) 0.0247(8) Uani 1 1 d . . . . .
H29 H 0.3974 -0.1087 0.6045 0.030 Uiso 1 1 calc R U . . .
C25 C 0.35226(10) -0.1685(2) 0.4167(2) 0.0237(8) Uani 1 1 d . . . . .
H25 H 0.3262 -0.1924 0.3898 0.028 Uiso 1 1 calc R U . . .
C28 C 0.43004(10) -0.0997(2) 0.4944(2) 0.0249(8) Uani 1 1 d . . . . .
H28 H 0.4563 -0.0772 0.5215 0.030 Uiso 1 1 calc R U . . .
C26 C 0.38809(11) -0.1507(3) 0.3673(2) 0.0255(8) Uani 1 1 d . . . . .
H26 H 0.3858 -0.1636 0.3077 0.031 Uiso 1 1 calc R U . . .
C27 C 0.42743(10) -0.1137(2) 0.4049(2) 0.0235(8) Uani 1 1 d . . . . .
C30 C 0.46517(10) -0.0848(3) 0.3498(2) 0.0282(9) Uani 1 1 d . . . . .
H30A H 0.4903 -0.0658 0.3878 0.034 Uiso 1 1 calc R U . . .
H30B H 0.4737 -0.1413 0.3158 0.034 Uiso 1 1 calc R U . . .
C31 C 0.37803(10) 0.5063(3) 0.4802(2) 0.0280(9) Uani 1 1 d . . . . .
C32 C 0.36757(11) 0.5885(3) 0.5427(2) 0.0303(9) Uani 1 1 d . . . . .
H32A H 0.3589 0.6468 0.5093 0.036 Uiso 1 1 calc R U . . .
H32B H 0.3428 0.5687 0.5756 0.036 Uiso 1 1 calc R U . . .
C33 C 0.40589(10) 0.6142(3) 0.6056(2) 0.0250(8) Uani 1 1 d . . . . .
C34 C 0.44430(11) 0.6556(2) 0.5763(2) 0.0267(8) Uani 1 1 d . . . . .
H34 H 0.4454 0.6734 0.5179 0.032 Uiso 1 1 calc R U . . .
C35 C 0.48076(11) 0.6706(2) 0.6326(2) 0.0255(8) Uani 1 1 d . . . . .
H35 H 0.5062 0.6976 0.6116 0.031 Uiso 1 1 calc R U . . .
C36 C 0.47982(10) 0.6458(2) 0.7208(2) 0.0224(8) Uani 1 1 d . . . . .
C37 C 0.44047(10) 0.6103(3) 0.7504(2) 0.0262(8) Uani 1 1 d . . . . .
H37 H 0.4384 0.5972 0.8095 0.031 Uiso 1 1 calc R U . . .
C38 C 0.40431(11) 0.5944(3) 0.6936(2) 0.0288(9) Uani 1 1 d . . . . .
H38 H 0.3785 0.5698 0.7150 0.035 Uiso 1 1 calc R U . . .
C39 C 0.37858(11) 0.4011(3) 0.5133(2) 0.0319(9) Uani 1 1 d . . . . .
H39A H 0.3824 0.3566 0.4648 0.038 Uiso 1 1 calc R U . . .
H39B H 0.3505 0.3863 0.5370 0.038 Uiso 1 1 calc R U . . .
C40 C 0.41499(11) 0.3833(2) 0.5829(2) 0.0255(8) Uani 1 1 d . . . . .
C41 C 0.45848(11) 0.4022(3) 0.5661(2) 0.0268(8) Uani 1 1 d . . . . .
H41 H 0.4654 0.4214 0.5103 0.032 Uiso 1 1 calc R U . . .
C42 C 0.49173(11) 0.3930(2) 0.6305(2) 0.0260(9) Uani 1 1 d . . . . .
H42 H 0.5207 0.4064 0.6178 0.031 Uiso 1 1 calc R U . . .
C43 C 0.48229(10) 0.3637(2) 0.7147(2) 0.0225(8) Uani 1 1 d . . . . .
C44 C 0.43879(11) 0.3417(2) 0.7304(2) 0.0273(9) Uani 1 1 d . . . . .
H44 H 0.4319 0.3205 0.7857 0.033 Uiso 1 1 calc R U . . .
C45 C 0.40559(11) 0.3508(3) 0.6654(2) 0.0275(9) Uani 1 1 d . . . . .
H45 H 0.3768 0.3350 0.6772 0.033 Uiso 1 1 calc R U . . .
O1 O 0.44071(8) -0.01600(19) 0.21360(16) 0.0343(7) Uani 1 1 d . . . . .


_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 O1 1.236(4) . y
C1 C30 1.547(5) . y
C1 C2 1.547(5) . y
C2 C3 1.551(4) . y
C2 H2A 0.9900 . y
C2 H2B 0.9900 . y
O2 C16 1.235(4) . y
C3 C4 1.409(4) . y
C3 C8 1.420(4) . y
O3 C31 1.238(4) . y
C4 C5 1.419(5) . y
C4 H4 0.9500 . y
C5 C6 1.422(4) . y
C5 H5 0.9500 . y
C6 C7 1.423(4) . y
C6 C9 1.520(4) . y
C7 C8 1.413(5) . y
C7 H7 0.9500 . y
C8 H8 0.9500 . y
C9 C14 1.420(4) . y
C9 C10 1.423(5) . y
C10 C11 1.411(5) . y
C10 H10 0.9500 . y
C11 C12 1.415(5) . y
C11 H11 0.9500 . y
C12 C13 1.410(5) . y
C12 C15 1.552(5) . y
C13 C14 1.419(5) . y
C13 H13 0.9500 . y
C14 H14 0.9500 . y
C15 C16 1.547(5) . y
C15 H15A 0.9900 . y
C15 H15B 0.9900 . y
C16 C17 1.544(5) . y
C17 C18 1.550(5) . y
C17 H17A 0.9900 . y
C17 H17B 0.9900 . y
C18 C19 1.411(5) . y
C18 C23 1.418(5) . y
C19 C20 1.415(5) . y
C19 H19 0.9500 . y
C20 C21 1.417(5) . y
C20 H20 0.9500 . y
C21 C22 1.421(4) . y
C21 C24 1.518(4) . y
C22 C23 1.413(5) . y
C22 H22 0.9500 . y
C23 H23 0.9500 . y
C24 C29 1.417(4) . y
C24 C25 1.424(4) . y
C29 C28 1.413(5) . y
C29 H29 0.9500 . y
C25 C26 1.413(5) . y
C25 H25 0.9500 . y
C28 C27 1.412(4) . y
C28 H28 0.9500 . y
C26 C27 1.421(5) . y
C26 H26 0.9500 . y
C27 C30 1.548(5) . y
C30 H30A 0.9900 . y
C30 H30B 0.9900 . y
C31 C39 1.546(5) . y
C31 C32 1.547(5) . y
C32 C33 1.544(5) . y
C32 H32A 0.9900 . y
C32 H32B 0.9900 . y
C33 C38 1.410(5) . y
C33 C34 1.423(5) . y
C34 C35 1.412(5) . y
C34 H34 0.9500 . y
C35 C36 1.425(4) . y
C35 H35 0.9500 . y
C36 C37 1.419(5) . y
C36 C36 1.511(6) 2_656 y
C37 C38 1.410(5) . y
C37 H37 0.9500 . y
C38 H38 0.9500 . y
C39 C40 1.546(5) . y
C39 H39A 0.9900 . y
C39 H39B 0.9900 . y
C40 C45 1.414(5) . y
C40 C41 1.416(5) . y
C41 C42 1.408(4) . y
C41 H41 0.9500 . y
C42 C43 1.426(5) . y
C42 H42 0.9500 . y
C43 C44 1.420(5) . y
C43 C43 1.515(6) 2_656 y
C44 C45 1.414(5) . y
C44 H44 0.9500 . y
C45 H45 0.9500 . y

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
O1 C1 C30 120.4(3) . . y
O1 C1 C2 120.6(3) . . y
C30 C1 C2 119.0(3) . . y
C1 C2 C3 110.9(3) . . y
C1 C2 H2A 109.5 . . y
C3 C2 H2A 109.5 . . y
C1 C2 H2B 109.5 . . y
C3 C2 H2B 109.5 . . y
H2A C2 H2B 108.1 . . y
C4 C3 C8 117.9(3) . . y
C4 C3 C2 122.0(3) . . y
C8 C3 C2 119.8(3) . . y
C3 C4 C5 121.0(3) . . y
C3 C4 H4 119.5 . . y
C5 C4 H4 119.5 . . y
C4 C5 C6 121.3(3) . . y
C4 C5 H5 119.3 . . y
C6 C5 H5 119.3 . . y
C5 C6 C7 117.3(3) . . y
C5 C6 C9 122.6(3) . . y
C7 C6 C9 119.9(3) . . y
C8 C7 C6 121.1(3) . . y
C8 C7 H7 119.5 . . y
C6 C7 H7 119.5 . . y
C7 C8 C3 121.2(3) . . y
C7 C8 H8 119.4 . . y
C3 C8 H8 119.4 . . y
C14 C9 C10 117.1(3) . . y
C14 C9 C6 121.7(3) . . y
C10 C9 C6 121.1(3) . . y
C11 C10 C9 121.1(3) . . y
C11 C10 H10 119.5 . . y
C9 C10 H10 119.5 . . y
C10 C11 C12 121.6(3) . . y
C10 C11 H11 119.2 . . y
C12 C11 H11 119.2 . . y
C13 C12 C11 117.6(3) . . y
C13 C12 C15 120.0(3) . . y
C11 C12 C15 122.4(3) . . y
C12 C13 C14 121.1(3) . . y
C12 C13 H13 119.5 . . y
C14 C13 H13 119.5 . . y
C13 C14 C9 121.4(3) . . y
C13 C14 H14 119.3 . . y
C9 C14 H14 119.3 . . y
C16 C15 C12 115.3(3) . . y
C16 C15 H15A 108.5 . . y
C12 C15 H15A 108.5 . . y
C16 C15 H15B 108.5 . . y
C12 C15 H15B 108.5 . . y
H15A C15 H15B 107.5 . . y
O2 C16 C17 120.6(3) . . y
O2 C16 C15 120.4(3) . . y
C17 C16 C15 119.1(3) . . y
C16 C17 C18 111.0(3) . . y
C16 C17 H17A 109.4 . . y
C18 C17 H17A 109.4 . . y
C16 C17 H17B 109.4 . . y
C18 C17 H17B 109.4 . . y
H17A C17 H17B 108.0 . . y
C19 C18 C23 117.8(3) . . y
C19 C18 C17 121.2(3) . . y
C23 C18 C17 120.8(3) . . y
C18 C19 C20 121.3(3) . . y
C18 C19 H19 119.3 . . y
C20 C19 H19 119.3 . . y
C19 C20 C21 121.0(3) . . y
C19 C20 H20 119.5 . . y
C21 C20 H20 119.5 . . y
C20 C21 C22 117.7(3) . . y
C20 C21 C24 120.8(3) . . y
C22 C21 C24 121.3(3) . . y
C23 C22 C21 121.0(3) . . y
C23 C22 H22 119.5 . . y
C21 C22 H22 119.5 . . y
C22 C23 C18 121.1(3) . . y
C22 C23 H23 119.4 . . y
C18 C23 H23 119.4 . . y
C29 C24 C25 117.7(3) . . y
C29 C24 C21 120.1(3) . . y
C25 C24 C21 122.0(3) . . y
C28 C29 C24 121.1(3) . . y
C28 C29 H29 119.5 . . y
C24 C29 H29 119.5 . . y
C26 C25 C24 120.8(3) . . y
C26 C25 H25 119.6 . . y
C24 C25 H25 119.6 . . y
C27 C28 C29 121.5(3) . . y
C27 C28 H28 119.2 . . y
C29 C28 H28 119.2 . . y
C25 C26 C27 121.4(3) . . y
C25 C26 H26 119.3 . . y
C27 C26 H26 119.3 . . y
C28 C27 C26 117.4(3) . . y
C28 C27 C30 121.0(3) . . y
C26 C27 C30 121.5(3) . . y
C1 C30 C27 112.0(3) . . y
C1 C30 H30A 109.2 . . y
C27 C30 H30A 109.2 . . y
C1 C30 H30B 109.2 . . y
C27 C30 H30B 109.2 . . y
H30A C30 H30B 107.9 . . y
O3 C31 C39 120.7(3) . . y
O3 C31 C32 120.7(3) . . y
C39 C31 C32 118.6(3) . . y
C33 C32 C31 113.1(3) . . y
C33 C32 H32A 109.0 . . y
C31 C32 H32A 109.0 . . y
C33 C32 H32B 109.0 . . y
C31 C32 H32B 109.0 . . y
H32A C32 H32B 107.8 . . y
C38 C33 C34 118.1(3) . . y
C38 C33 C32 120.8(3) . . y
C34 C33 C32 121.1(3) . . y
C35 C34 C33 121.0(3) . . y
C35 C34 H34 119.5 . . y
C33 C34 H34 119.5 . . y
C34 C35 C36 120.7(3) . . y
C34 C35 H35 119.6 . . y
C36 C35 H35 119.6 . . y
C37 C36 C35 117.7(3) . . y
C37 C36 C36 120.2(4) . 2_656 y
C35 C36 C36 121.7(4) . 2_656 y
C38 C37 C36 121.2(3) . . y
C38 C37 H37 119.4 . . y
C36 C37 H37 119.4 . . y
C37 C38 C33 121.1(3) . . y
C37 C38 H38 119.5 . . y
C33 C38 H38 119.5 . . y
C31 C39 C40 112.4(3) . . y
C31 C39 H39A 109.1 . . y
C40 C39 H39A 109.1 . . y
C31 C39 H39B 109.1 . . y
C40 C39 H39B 109.1 . . y
H39A C39 H39B 107.9 . . y
C45 C40 C41 118.5(3) . . y
C45 C40 C39 121.0(3) . . y
C41 C40 C39 120.5(3) . . y
C42 C41 C40 121.3(3) . . y
C42 C41 H41 119.4 . . y
C40 C41 H41 119.4 . . y
C41 C42 C43 120.5(3) . . y
C41 C42 H42 119.8 . . y
C43 C42 H42 119.8 . . y
C44 C43 C42 118.0(3) . . y
C44 C43 C43 122.1(4) . 2_656 y
C42 C43 C43 119.8(4) . 2_656 y
C45 C44 C43 121.2(3) . . y
C45 C44 H44 119.4 . . y
C43 C44 H44 119.4 . . y
C40 C45 C44 120.5(3) . . y
C40 C45 H45 119.8 . . y
C44 C45 H45 119.8 . . y

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
O1 C1 C2 C3 110.2(3) . . . . y
C30 C1 C2 C3 -68.5(4) . . . . y
C1 C2 C3 C4 115.6(3) . . . . y
C1 C2 C3 C8 -59.0(4) . . . . y
C8 C3 C4 C5 3.8(5) . . . . y
C2 C3 C4 C5 -170.9(3) . . . . y
C3 C4 C5 C6 -1.2(5) . . . . y
C4 C5 C6 C7 -2.1(5) . . . . y
C4 C5 C6 C9 173.5(3) . . . . y
C5 C6 C7 C8 2.7(5) . . . . y
C9 C6 C7 C8 -173.0(3) . . . . y
C6 C7 C8 C3 -0.1(5) . . . . y
C4 C3 C8 C7 -3.2(5) . . . . y
C2 C3 C8 C7 171.6(3) . . . . y
C5 C6 C9 C14 153.5(3) . . . . y
C7 C6 C9 C14 -31.0(5) . . . . y
C5 C6 C9 C10 -31.2(5) . . . . y
C7 C6 C9 C10 144.3(3) . . . . y
C14 C9 C10 C11 2.6(5) . . . . y
C6 C9 C10 C11 -173.0(3) . . . . y
C9 C10 C11 C12 0.8(5) . . . . y
C10 C11 C12 C13 -3.7(5) . . . . y
C10 C11 C12 C15 175.1(3) . . . . y
C11 C12 C13 C14 3.4(5) . . . . y
C15 C12 C13 C14 -175.5(3) . . . . y
C12 C13 C14 C9 -0.1(5) . . . . y
C10 C9 C14 C13 -2.9(5) . . . . y
C6 C9 C14 C13 172.6(3) . . . . y
C13 C12 C15 C16 133.4(3) . . . . y
C11 C12 C15 C16 -45.5(5) . . . . y
C12 C15 C16 O2 108.3(4) . . . . y
C12 C15 C16 C17 -73.0(4) . . . . y
O2 C16 C17 C18 -110.0(4) . . . . y
C15 C16 C17 C18 71.2(4) . . . . y
C16 C17 C18 C19 -100.4(4) . . . . y
C16 C17 C18 C23 73.8(4) . . . . y
C23 C18 C19 C20 -2.8(5) . . . . y
C17 C18 C19 C20 171.5(3) . . . . y
C18 C19 C20 C21 -0.2(5) . . . . y
C19 C20 C21 C22 3.3(5) . . . . y
C19 C20 C21 C24 -171.4(3) . . . . y
C20 C21 C22 C23 -3.3(5) . . . . y
C24 C21 C22 C23 171.3(3) . . . . y
C21 C22 C23 C18 0.4(5) . . . . y
C19 C18 C23 C22 2.7(5) . . . . y
C17 C18 C23 C22 -171.6(3) . . . . y
C20 C21 C24 C29 135.4(3) . . . . y
C22 C21 C24 C29 -39.1(5) . . . . y
C20 C21 C24 C25 -40.3(5) . . . . y
C22 C21 C24 C25 145.3(3) . . . . y
C25 C24 C29 C28 2.7(5) . . . . y
C21 C24 C29 C28 -173.2(3) . . . . y
C29 C24 C25 C26 -2.0(5) . . . . y
C21 C24 C25 C26 173.8(3) . . . . y
C24 C29 C28 C27 -0.6(5) . . . . y
C24 C25 C26 C27 -0.8(5) . . . . y
C29 C28 C27 C26 -2.1(5) . . . . y
C29 C28 C27 C30 174.6(3) . . . . y
C25 C26 C27 C28 2.8(5) . . . . y
C25 C26 C27 C30 -174.0(3) . . . . y
O1 C1 C30 C27 -96.7(4) . . . . y
C2 C1 C30 C27 82.0(4) . . . . y
C28 C27 C30 C1 -113.3(4) . . . . y
C26 C27 C30 C1 63.3(4) . . . . y
O3 C31 C32 C33 -103.8(4) . . . . y
C39 C31 C32 C33 77.3(4) . . . . y
C31 C32 C33 C38 -112.0(4) . . . . y
C31 C32 C33 C34 65.9(4) . . . . y
C38 C33 C34 C35 4.0(5) . . . . y
C32 C33 C34 C35 -174.0(3) . . . . y
C33 C34 C35 C36 -0.8(5) . . . . y
C34 C35 C36 C37 -3.2(5) . . . . y
C34 C35 C36 C36 169.9(2) . . . 2_656 y
C35 C36 C37 C38 4.0(5) . . . . y
C36 C36 C37 C38 -169.2(3) 2_656 . . . y
C36 C37 C38 C33 -0.8(5) . . . . y
C34 C33 C38 C37 -3.2(5) . . . . y
C32 C33 C38 C37 174.8(3) . . . . y
O3 C31 C39 C40 115.9(4) . . . . y
C32 C31 C39 C40 -65.2(4) . . . . y
C31 C39 C40 C45 121.2(4) . . . . y
C31 C39 C40 C41 -56.8(4) . . . . y
C45 C40 C41 C42 -2.6(5) . . . . y
C39 C40 C41 C42 175.4(3) . . . . y
C40 C41 C42 C43 0.3(5) . . . . y
C41 C42 C43 C44 1.8(5) . . . . y
C41 C42 C43 C43 -174.0(2) . . . 2_656 y
C42 C43 C44 C45 -1.6(5) . . . . y
C43 C43 C44 C45 174.1(2) 2_656 . . . y
C41 C40 C45 C44 2.8(5) . . . . y
C39 C40 C45 C44 -175.3(3) . . . . y
C43 C44 C45 C40 -0.7(5) . . . . y

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.089



