# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_indresh-14-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1-(4-methoxyphenyl)-2-(naphthalen-2-yl)-5-phenyl-1H-pyrrole-
3-carbaldehyde 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 N O2'
_chemical_formula_sum            'C28 H21 N O2'
_chemical_formula_weight         403.46

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'


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

_cell_length_a                   12.6491(8)
_cell_length_b                   7.9932(4)
_cell_length_c                   21.9541(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.450(7)
_cell_angle_gamma                90.00
_cell_volume                     2139.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2435
_cell_measurement_theta_min      3.8590
_cell_measurement_theta_max      27.4670


_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_min  0.72515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.1049
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7999
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4184
_reflns_number_gt                2249
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction,2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  PLATON(Spek,2009)


_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0277P)²+0.0000P] 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         4184
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.34289(13) 0.7279(2) 0.00121(7) 0.0383(4) Uani 1 1 d . . .
C2 C 0.45235(16) 0.7392(2) 0.03360(9) 0.0383(5) Uani 1 1 d . . .
C3 C 0.51294(15) 0.7209(3) -0.01001(9) 0.0380(5) Uani 1 1 d . . .
C4 C 0.43865(15) 0.6989(2) -0.06992(10) 0.0421(5) Uani 1 1 d . . .
H4 H 0.4574 0.6846 -0.1078 0.051 Uiso 1 1 calc R . .
C5 C 0.33450(16) 0.7021(2) -0.06304(9) 0.0393(5) Uani 1 1 d . . .
C6 C 0.25297(15) 0.7576(3) 0.02888(9) 0.0377(5) Uani 1 1 d . . .
C7 C 0.24401(17) 0.9121(3) 0.05446(11) 0.0563(7) Uani 1 1 d . . .
H7 H 0.2960 0.9946 0.0546 0.068 Uiso 1 1 calc R . .
C8 C 0.15764(19) 0.9440(3) 0.07981(12) 0.0668(8) Uani 1 1 d . . .
H8 H 0.1515 1.0486 0.0972 0.080 Uiso 1 1 calc R . .
C9 C 0.08052(16) 0.8237(3) 0.07982(10) 0.0493(6) Uani 1 1 d . . .
C10 C 0.09001(15) 0.6685(3) 0.05456(9) 0.0441(6) Uani 1 1 d . . .
H10 H 0.0383 0.5857 0.0544 0.053 Uiso 1 1 calc R . .
C11 C 0.17753(15) 0.6371(3) 0.02940(9) 0.0428(5) Uani 1 1 d . . .
H11 H 0.1847 0.5322 0.0126 0.051 Uiso 1 1 calc R . .
O12 O -0.00187(12) 0.8689(2) 0.10639(8) 0.0716(5) Uani 1 1 d . . .
C13 C -0.08873(17) 0.7552(4) 0.10334(12) 0.0776(9) Uani 1 1 d . . .
H13A H -0.1403 0.8037 0.1233 0.116 Uiso 1 1 calc R . .
H13B H -0.0600 0.6535 0.1247 0.116 Uiso 1 1 calc R . .
H13C H -0.1248 0.7312 0.0599 0.116 Uiso 1 1 calc R . .
C14 C 0.63024(17) 0.7058(3) 0.00412(11) 0.0451(6) Uani 1 1 d . . .
H14 H 0.6689 0.7001 0.0465 0.054 Uiso 1 1 calc R . .
O15 O 0.68314(11) 0.6998(2) -0.03473(7) 0.0593(5) Uani 1 1 d . . .
C16 C 0.23200(16) 0.6809(3) -0.11359(9) 0.0412(5) Uani 1 1 d . . .
C17 C 0.23585(17) 0.5770(3) -0.16368(10) 0.0536(6) Uani 1 1 d . . .
H17 H 0.2994 0.5163 -0.1618 0.064 Uiso 1 1 calc R . .
C18 C 0.1479(2) 0.5619(4) -0.21580(11) 0.0728(8) Uani 1 1 d . . .
H18 H 0.1530 0.4947 -0.2495 0.087 Uiso 1 1 calc R . .
C19 C 0.0524(2) 0.6462(4) -0.21807(12) 0.0765(9) Uani 1 1 d . . .
H19 H -0.0078 0.6350 -0.2530 0.092 Uiso 1 1 calc R . .
C20 C 0.04639(19) 0.7470(3) -0.16856(11) 0.0680(8) Uani 1 1 d . . .
H20 H -0.0187 0.8027 -0.1699 0.082 Uiso 1 1 calc R . .
C21 C 0.13554(16) 0.7669(3) -0.11673(10) 0.0518(6) Uani 1 1 d . . .
H21 H 0.1308 0.8379 -0.0840 0.062 Uiso 1 1 calc R . .
C22 C 0.49332(15) 0.7539(3) 0.10218(9) 0.0386(5) Uani 1 1 d . . .
C23 C 0.45670(16) 0.6445(3) 0.14272(10) 0.0453(6) Uani 1 1 d . . .
H23 H 0.3985 0.5724 0.1260 0.054 Uiso 1 1 calc R . .
C24 C 0.50516(16) 0.6430(3) 0.20580(10) 0.0480(6) Uani 1 1 d . . .
H24 H 0.4790 0.5705 0.2316 0.058 Uiso 1 1 calc R . .
C25 C 0.59418(16) 0.7489(3) 0.23314(9) 0.0407(5) Uani 1 1 d . . .
C26 C 0.64838(18) 0.7477(3) 0.29823(10) 0.0521(6) Uani 1 1 d . . .
H26 H 0.6258 0.6736 0.3249 0.062 Uiso 1 1 calc R . .
C27 C 0.73344(18) 0.8540(3) 0.32246(11) 0.0556(7) Uani 1 1 d . . .
H27 H 0.7689 0.8509 0.3654 0.067 Uiso 1 1 calc R . .
C28 C 0.76776(17) 0.9673(3) 0.28328(11) 0.0586(7) Uani 1 1 d . . .
H28 H 0.8252 1.0403 0.3005 0.070 Uiso 1 1 calc R . .
C29 C 0.71798(16) 0.9722(3) 0.22010(10) 0.0515(6) Uani 1 1 d . . .
H29 H 0.7420 1.0478 0.1945 0.062 Uiso 1 1 calc R . .
C30 C 0.62987(15) 0.8627(2) 0.19324(10) 0.0394(5) Uani 1 1 d . . .
C31 C 0.57689(15) 0.8624(3) 0.12781(10) 0.0407(5) Uani 1 1 d . . .
H31 H 0.5994 0.9380 0.1016 0.049 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
N1 C2 1.381(2) . ?
N1 C5 1.401(2) . ?
N1 C6 1.445(2) . ?
C2 C3 1.384(3) . ?
C2 C22 1.461(3) . ?
C3 C4 1.409(2) . ?
C3 C14 1.438(3) . ?
C4 C5 1.366(2) . ?
C4 H4 0.9300 . ?
C5 C16 1.475(2) . ?
C6 C11 1.358(3) . ?
C6 C7 1.374(3) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(3) . ?
C8 H8 0.9300 . ?
C9 O12 1.371(2) . ?
C9 C10 1.377(3) . ?
C10 C11 1.386(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
O12 C13 1.414(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O15 1.217(2) . ?
C14 H14 0.9300 . ?
C16 C21 1.386(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.372(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C31 1.368(3) . ?
C22 C23 1.411(3) . ?
C23 C24 1.357(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.411(3) . ?
C25 C30 1.417(3) . ?
C26 C27 1.363(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.363(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.416(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.414(3) . ?
C31 H31 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 N1 C5 108.95(16) . . ?
C2 N1 C6 124.50(16) . . ?
C5 N1 C6 126.19(16) . . ?
N1 C2 C3 107.51(17) . . ?
N1 C2 C22 124.60(18) . . ?
C3 C2 C22 127.70(18) . . ?
C2 C3 C4 107.72(17) . . ?
C2 C3 C14 126.12(19) . . ?
C4 C3 C14 125.74(19) . . ?
C5 C4 C3 108.51(19) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
C4 C5 N1 107.31(17) . . ?
C4 C5 C16 126.53(19) . . ?
N1 C5 C16 126.16(18) . . ?
C11 C6 C7 119.96(19) . . ?
C11 C6 N1 121.37(18) . . ?
C7 C6 N1 118.66(18) . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 O12 115.9(2) . . ?
C8 C9 C10 119.6(2) . . ?
O12 C9 C10 124.5(2) . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C6 C11 C10 120.8(2) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C9 O12 C13 118.65(19) . . ?
O12 C13 H13A 109.5 . . ?
O12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O15 C14 C3 125.5(2) . . ?
O15 C14 H14 117.3 . . ?
C3 C14 H14 117.3 . . ?
C21 C16 C17 118.2(2) . . ?
C21 C16 C5 124.5(2) . . ?
C17 C16 C5 117.07(18) . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.9(2) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C31 C22 C23 118.78(19) . . ?
C31 C22 C2 119.86(19) . . ?
C23 C22 C2 120.98(18) . . ?
C24 C23 C22 120.94(19) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.5(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 123.1(2) . . ?
C24 C25 C30 118.17(19) . . ?
C26 C25 C30 118.77(19) . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 C25 118.96(18) . . ?
C29 C30 C25 119.0(2) . . ?
C22 C31 C30 121.6(2) . . ?
C22 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?

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
C5 N1 C2 C3 0.1(2) . . . . ?
C6 N1 C2 C3 -173.38(18) . . . . ?
C5 N1 C2 C22 -175.32(19) . . . . ?
C6 N1 C2 C22 11.2(3) . . . . ?
N1 C2 C3 C4 0.3(2) . . . . ?
C22 C2 C3 C4 175.50(19) . . . . ?
N1 C2 C3 C14 -172.55(18) . . . . ?
C22 C2 C3 C14 2.6(4) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C14 C3 C4 C5 172.33(19) . . . . ?
C3 C4 C5 N1 0.6(2) . . . . ?
C3 C4 C5 C16 -178.90(18) . . . . ?
C2 N1 C5 C4 -0.4(2) . . . . ?
C6 N1 C5 C4 172.90(18) . . . . ?
C2 N1 C5 C16 179.09(17) . . . . ?
C6 N1 C5 C16 -7.6(3) . . . . ?
C2 N1 C6 C11 -120.6(2) . . . . ?
C5 N1 C6 C11 67.1(3) . . . . ?
C2 N1 C6 C7 60.1(3) . . . . ?
C5 N1 C6 C7 -112.2(2) . . . . ?
C11 C6 C7 C8 -0.7(3) . . . . ?
N1 C6 C7 C8 178.6(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 O12 179.9(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
O12 C9 C10 C11 -179.53(19) . . . . ?
C7 C6 C11 C10 1.1(3) . . . . ?
N1 C6 C11 C10 -178.27(17) . . . . ?
C9 C10 C11 C6 -0.6(3) . . . . ?
C8 C9 O12 C13 175.0(2) . . . . ?
C10 C9 O12 C13 -5.6(3) . . . . ?
C2 C3 C14 O15 -175.3(2) . . . . ?
C4 C3 C14 O15 13.1(4) . . . . ?
C4 C5 C16 C21 -143.0(2) . . . . ?
N1 C5 C16 C21 37.6(3) . . . . ?
C4 C5 C16 C17 31.8(3) . . . . ?
N1 C5 C16 C17 -147.6(2) . . . . ?
C21 C16 C17 C18 1.5(3) . . . . ?
C5 C16 C17 C18 -173.7(2) . . . . ?
C16 C17 C18 C19 -2.3(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C19 C20 C21 C16 -1.7(4) . . . . ?
C17 C16 C21 C20 0.4(3) . . . . ?
C5 C16 C21 C20 175.2(2) . . . . ?
N1 C2 C22 C31 -137.9(2) . . . . ?
C3 C2 C22 C31 47.6(3) . . . . ?
N1 C2 C22 C23 49.2(3) . . . . ?
C3 C2 C22 C23 -125.2(2) . . . . ?
C31 C22 C23 C24 -1.9(3) . . . . ?
C2 C22 C23 C24 171.1(2) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 -178.3(2) . . . . ?
C23 C24 C25 C30 2.3(3) . . . . ?
C24 C25 C26 C27 -179.3(2) . . . . ?
C30 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C31 -179.3(2) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C24 C25 C30 C31 -1.6(3) . . . . ?
C26 C25 C30 C31 179.02(19) . . . . ?
C24 C25 C30 C29 178.87(19) . . . . ?
C26 C25 C30 C29 -0.5(3) . . . . ?
C23 C22 C31 C30 2.6(3) . . . . ?
C2 C22 C31 C30 -170.42(18) . . . . ?
C29 C30 C31 C22 178.67(19) . . . . ?
C25 C30 C31 C22 -0.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.038
_database_code_depnum_ccdc_archive 'CCDC 1007133'
