# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mk01
_database_code_depnum_ccdc_archive 'CCDC 975379'
_audit_update_record             
;
2013-12-05 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 3,5-Dimethyl-3-(4-methylpent-3-en-1-yl)pyrano[3,2-a]
 carbazole-11(3H)-carbaldehyde
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H25 N O2'
_chemical_formula_sum            'C24 H25 N O2'
_chemical_formula_weight         359.45

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   5.6204(5)
_cell_length_b                   25.209(3)
_cell_length_c                   6.9669(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.885(8)
_cell_angle_gamma                90.00
_cell_volume                     984.85(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    966
_cell_measurement_theta_min      3.9760
_cell_measurement_theta_max      23.1150

_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    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_min  0.44220
_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            3858
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1967
_reflns_number_gt                1130
_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)+(0.0342P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         1967
_refine_ls_number_parameters     248
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0671(7) 0.2946(2) 0.7095(6) 0.0540(12) Uani 1 1 d . . .
H1 H -0.0161 0.3172 0.6237 0.065 Uiso 1 1 calc R . .
C2 C 0.1400(7) 0.2471(2) 0.6492(6) 0.0559(12) Uani 1 1 d . . .
H2 H 0.1158 0.2374 0.5206 0.067 Uiso 1 1 calc R . .
C3 C 0.2606(7) 0.21015(19) 0.7921(6) 0.0547(12) Uani 1 1 d . . .
O4 O 0.4138(4) 0.24196(13) 0.9270(4) 0.0513(8) Uani 1 1 d . . .
C5 C 0.4081(7) 0.30001(19) 1.1895(6) 0.0492(12) Uani 1 1 d . . .
C6 C 0.3082(7) 0.34310(19) 1.2757(7) 0.0559(13) Uani 1 1 d . . .
H6 H 0.3732 0.3552 1.3940 0.067 Uiso 1 1 calc R . .
C7 C -0.0268(9) 0.4423(2) 1.4166(9) 0.0792(17) Uani 1 1 d . . .
H7 H 0.0920 0.4370 1.5142 0.095 Uiso 1 1 calc R . .
C8 C -0.2008(11) 0.4810(3) 1.4341(10) 0.096(2) Uani 1 1 d . . .
H8 H -0.1977 0.5021 1.5437 0.115 Uiso 1 1 calc R . .
C9 C -0.3797(11) 0.4881(3) 1.2876(11) 0.098(2) Uani 1 1 d . . .
H9 H -0.4955 0.5139 1.3029 0.117 Uiso 1 1 calc R . .
C10 C -0.3911(9) 0.4586(2) 1.1215(9) 0.0766(16) Uani 1 1 d . . .
H10 H -0.5120 0.4635 1.0254 0.092 Uiso 1 1 calc R . .
N11 N -0.1889(6) 0.38368(15) 0.9547(5) 0.0517(10) Uani 1 1 d . . .
C12 C 0.3082(7) 0.28389(19) 1.0087(6) 0.0451(11) Uani 1 1 d . . .
C13 C 0.1092(7) 0.36890(18) 1.1863(6) 0.0504(12) Uani 1 1 d . . .
C14 C -0.0342(8) 0.41214(19) 1.2529(7) 0.0588(13) Uani 1 1 d . . .
C15 C -0.2131(8) 0.4209(2) 1.1041(8) 0.0591(13) Uani 1 1 d . . .
C16 C 0.0139(7) 0.35179(18) 1.0075(6) 0.0472(11) Uani 1 1 d . . .
C17 C 0.1171(7) 0.31069(17) 0.9075(6) 0.0461(12) Uani 1 1 d . . .
C18 C -0.3574(8) 0.3731(2) 0.8077(7) 0.0651(14) Uani 1 1 d . . .
H18 H -0.3430 0.3418 0.7391 0.078 Uiso 1 1 calc R . .
O19 O -0.5247(6) 0.40230(15) 0.7615(5) 0.0781(11) Uani 1 1 d . . .
C20 C 0.6215(7) 0.2715(2) 1.2820(7) 0.0674(16) Uani 1 1 d . . .
H201 H 0.7603 0.2804 1.2157 0.101 Uiso 1 1 calc R . .
H202 H 0.5951 0.2339 1.2749 0.101 Uiso 1 1 calc R . .
H203 H 0.6451 0.2821 1.4143 0.101 Uiso 1 1 calc R . .
C21 C 0.4295(8) 0.1735(2) 0.7013(8) 0.0741(16) Uani 1 1 d . . .
H211 H 0.5450 0.1938 0.6376 0.111 Uiso 1 1 calc R . .
H212 H 0.3424 0.1512 0.6094 0.111 Uiso 1 1 calc R . .
H213 H 0.5095 0.1518 0.7989 0.111 Uiso 1 1 calc R . .
C22 C 0.0757(7) 0.1814(2) 0.9056(7) 0.0624(14) Uani 1 1 d . . .
H221 H -0.0190 0.1587 0.8179 0.075 Uiso 1 1 calc R . .
H222 H -0.0308 0.2077 0.9548 0.075 Uiso 1 1 calc R . .
C23 C 0.1785(8) 0.1477(3) 1.0743(9) 0.095(2) Uani 1 1 d . . .
H231 H 0.2603 0.1173 1.0241 0.114 Uiso 1 1 calc R . .
H232 H 0.2953 0.1685 1.1505 0.114 Uiso 1 1 calc R . .
C24 C -0.0095(10) 0.1281(3) 1.2033(9) 0.0864(17) Uani 1 1 d . . .
H24 H -0.0512 0.1516 1.2986 0.104 Uiso 1 1 calc R . .
C25 C -0.1180(8) 0.0835(2) 1.1977(8) 0.0684(15) Uani 1 1 d . . .
C26 C -0.3046(10) 0.0685(3) 1.3288(11) 0.136(3) Uani 1 1 d . . .
H262 H -0.2436 0.0416 1.4161 0.203 Uiso 1 1 calc R . .
H263 H -0.4419 0.0552 1.2545 0.203 Uiso 1 1 calc R . .
H261 H -0.3489 0.0991 1.4003 0.203 Uiso 1 1 calc R . .
C27 C -0.0764(14) 0.0422(3) 1.0568(12) 0.156(4) Uani 1 1 d . . .
H271 H -0.0050 0.0575 0.9485 0.233 Uiso 1 1 calc R . .
H272 H -0.2255 0.0260 1.0145 0.233 Uiso 1 1 calc R . .
H273 H 0.0285 0.0158 1.1148 0.233 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.342(6) . ?
C1 C17 1.447(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.492(6) . ?
C2 H2 0.9300 . ?
C3 O4 1.469(5) . ?
C3 C21 1.496(6) . ?
C3 C22 1.530(6) . ?
O4 C12 1.356(5) . ?
C5 C6 1.379(6) . ?
C5 C12 1.404(5) . ?
C5 C20 1.505(6) . ?
C6 C13 1.402(6) . ?
C6 H6 0.9300 . ?
C7 C14 1.368(6) . ?
C7 C8 1.393(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(8) . ?
C9 H9 0.9300 . ?
C10 C15 1.390(6) . ?
C10 H10 0.9300 . ?
N11 C18 1.373(5) . ?
N11 C15 1.416(6) . ?
N11 C16 1.423(5) . ?
C12 C17 1.416(5) . ?
C13 C16 1.391(6) . ?
C13 C14 1.451(6) . ?
C14 C15 1.412(6) . ?
C16 C17 1.396(6) . ?
C18 O19 1.220(5) . ?
C18 H18 0.9300 . ?
C20 H201 0.9600 . ?
C20 H202 0.9600 . ?
C20 H203 0.9600 . ?
C21 H211 0.9600 . ?
C21 H212 0.9600 . ?
C21 H213 0.9600 . ?
C22 C23 1.533(6) . ?
C22 H221 0.9700 . ?
C22 H222 0.9700 . ?
C23 C24 1.515(7) . ?
C23 H231 0.9700 . ?
C23 H232 0.9700 . ?
C24 C25 1.278(7) . ?
C24 H24 0.9300 . ?
C25 C27 1.462(8) . ?
C25 C26 1.486(7) . ?
C26 H262 0.9600 . ?
C26 H263 0.9600 . ?
C26 H261 0.9600 . ?
C27 H271 0.9600 . ?
C27 H272 0.9600 . ?
C27 H273 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C17 120.4(4) . . ?
C2 C1 H1 119.8 . . ?
C17 C1 H1 119.8 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
O4 C3 C2 107.8(4) . . ?
O4 C3 C21 104.3(3) . . ?
C2 C3 C21 112.1(4) . . ?
O4 C3 C22 108.5(3) . . ?
C2 C3 C22 110.3(3) . . ?
C21 C3 C22 113.5(4) . . ?
C12 O4 C3 116.1(3) . . ?
C6 C5 C12 118.0(4) . . ?
C6 C5 C20 121.7(4) . . ?
C12 C5 C20 120.3(4) . . ?
C5 C6 C13 120.5(4) . . ?
C5 C6 H6 119.7 . . ?
C13 C6 H6 119.7 . . ?
C14 C7 C8 118.7(6) . . ?
C14 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 122.4(6) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C15 116.8(5) . . ?
C9 C10 H10 121.6 . . ?
C15 C10 H10 121.6 . . ?
C18 N11 C15 125.5(4) . . ?
C18 N11 C16 125.7(4) . . ?
C15 N11 C16 107.5(4) . . ?
O4 C12 C5 116.3(4) . . ?
O4 C12 C17 120.1(4) . . ?
C5 C12 C17 123.5(4) . . ?
C16 C13 C6 120.1(4) . . ?
C16 C13 C14 109.3(4) . . ?
C6 C13 C14 130.6(5) . . ?
C7 C14 C15 120.3(5) . . ?
C7 C14 C13 134.2(5) . . ?
C15 C14 C13 105.5(4) . . ?
C10 C15 C14 121.6(5) . . ?
C10 C15 N11 128.5(5) . . ?
C14 C15 N11 109.6(4) . . ?
C13 C16 C17 121.9(4) . . ?
C13 C16 N11 108.0(4) . . ?
C17 C16 N11 130.0(4) . . ?
C16 C17 C12 115.6(4) . . ?
C16 C17 C1 128.6(4) . . ?
C12 C17 C1 115.6(4) . . ?
O19 C18 N11 124.1(5) . . ?
O19 C18 H18 118.0 . . ?
N11 C18 H18 118.0 . . ?
C5 C20 H201 109.5 . . ?
C5 C20 H202 109.5 . . ?
H201 C20 H202 109.5 . . ?
C5 C20 H203 109.5 . . ?
H201 C20 H203 109.5 . . ?
H202 C20 H203 109.5 . . ?
C3 C21 H211 109.5 . . ?
C3 C21 H212 109.5 . . ?
H211 C21 H212 109.5 . . ?
C3 C21 H213 109.5 . . ?
H211 C21 H213 109.5 . . ?
H212 C21 H213 109.5 . . ?
C3 C22 C23 115.2(4) . . ?
C3 C22 H221 108.5 . . ?
C23 C22 H221 108.5 . . ?
C3 C22 H222 108.5 . . ?
C23 C22 H222 108.5 . . ?
H221 C22 H222 107.5 . . ?
C24 C23 C22 113.2(4) . . ?
C24 C23 H231 108.9 . . ?
C22 C23 H231 108.9 . . ?
C24 C23 H232 108.9 . . ?
C22 C23 H232 108.9 . . ?
H231 C23 H232 107.8 . . ?
C25 C24 C23 128.2(6) . . ?
C25 C24 H24 115.9 . . ?
C23 C24 H24 115.9 . . ?
C24 C25 C27 123.4(6) . . ?
C24 C25 C26 124.1(6) . . ?
C27 C25 C26 112.5(6) . . ?
C25 C26 H262 109.5 . . ?
C25 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
C25 C26 H261 109.5 . . ?
H262 C26 H261 109.5 . . ?
H263 C26 H261 109.5 . . ?
C25 C27 H271 109.5 . . ?
C25 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C25 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C1 C2 C3 3.5(6) . . . . ?
C1 C2 C3 O4 -38.0(5) . . . . ?
C1 C2 C3 C21 -152.3(4) . . . . ?
C1 C2 C3 C22 80.2(5) . . . . ?
C2 C3 O4 C12 51.4(5) . . . . ?
C21 C3 O4 C12 170.8(4) . . . . ?
C22 C3 O4 C12 -68.0(4) . . . . ?
C12 C5 C6 C13 1.6(6) . . . . ?
C20 C5 C6 C13 180.0(4) . . . . ?
C14 C7 C8 C9 0.7(9) . . . . ?
C7 C8 C9 C10 -0.9(10) . . . . ?
C8 C9 C10 C15 -0.6(9) . . . . ?
C3 O4 C12 C5 153.2(3) . . . . ?
C3 O4 C12 C17 -30.3(5) . . . . ?
C6 C5 C12 O4 178.9(4) . . . . ?
C20 C5 C12 O4 0.4(5) . . . . ?
C6 C5 C12 C17 2.5(5) . . . . ?
C20 C5 C12 C17 -175.9(4) . . . . ?
C5 C6 C13 C16 -1.3(6) . . . . ?
C5 C6 C13 C14 175.6(4) . . . . ?
C8 C7 C14 C15 1.0(7) . . . . ?
C8 C7 C14 C13 -178.8(5) . . . . ?
C16 C13 C14 C7 178.1(5) . . . . ?
C6 C13 C14 C7 0.9(8) . . . . ?
C16 C13 C14 C15 -1.7(5) . . . . ?
C6 C13 C14 C15 -178.9(4) . . . . ?
C9 C10 C15 C14 2.3(7) . . . . ?
C9 C10 C15 N11 176.4(5) . . . . ?
C7 C14 C15 C10 -2.5(7) . . . . ?
C13 C14 C15 C10 177.3(4) . . . . ?
C7 C14 C15 N11 -177.7(4) . . . . ?
C13 C14 C15 N11 2.2(5) . . . . ?
C18 N11 C15 C10 -9.0(7) . . . . ?
C16 N11 C15 C10 -176.6(4) . . . . ?
C18 N11 C15 C14 165.7(4) . . . . ?
C16 N11 C15 C14 -1.8(5) . . . . ?
C6 C13 C16 C17 -3.0(6) . . . . ?
C14 C13 C16 C17 179.4(4) . . . . ?
C6 C13 C16 N11 178.2(4) . . . . ?
C14 C13 C16 N11 0.7(5) . . . . ?
C18 N11 C16 C13 -166.8(4) . . . . ?
C15 N11 C16 C13 0.7(4) . . . . ?
C18 N11 C16 C17 14.5(6) . . . . ?
C15 N11 C16 C17 -177.9(4) . . . . ?
C13 C16 C17 C12 6.6(6) . . . . ?
N11 C16 C17 C12 -174.9(4) . . . . ?
C13 C16 C17 C1 -168.1(4) . . . . ?
N11 C16 C17 C1 10.4(7) . . . . ?
O4 C12 C17 C16 177.3(3) . . . . ?
C5 C12 C17 C16 -6.5(5) . . . . ?
O4 C12 C17 C1 -7.3(5) . . . . ?
C5 C12 C17 C1 168.9(4) . . . . ?
C2 C1 C17 C16 -164.2(4) . . . . ?
C2 C1 C17 C12 21.1(6) . . . . ?
C15 N11 C18 O19 17.5(7) . . . . ?
C16 N11 C18 O19 -177.2(4) . . . . ?
O4 C3 C22 C23 -54.7(6) . . . . ?
C2 C3 C22 C23 -172.6(5) . . . . ?
C21 C3 C22 C23 60.7(6) . . . . ?
C3 C22 C23 C24 169.6(5) . . . . ?
C22 C23 C24 C25 95.4(8) . . . . ?
C23 C24 C25 C27 -0.5(10) . . . . ?
C23 C24 C25 C26 -178.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.033
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1058032'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 5,7-dimethyl-2-(propan-2-ylidene)-1,2,3,4,5,13-hexahydro-1,5-
 methanooxocino[3,2-a]carbazole 
;
_chemical_name_common            MK-POCL3-R
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H50 N2 O2'
_chemical_formula_sum            'C46 H50 N2 O2'
_chemical_formula_weight         662.88

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   P21/c

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                   8.4284(6)
_cell_length_b                   18.5039(14)
_cell_length_c                   23.3119(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.851(5)
_cell_angle_gamma                90.00
_cell_volume                     3627.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3356
_cell_measurement_theta_min      3.7750
_cell_measurement_theta_max      28.6210

_exptl_crystal_description       rod
_exptl_crystal_colour            'color less'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Crysalis PRO (Oxford Diffraction, 2010)'

_exptl_special_details           
; 
 CrysAlis PRO, Oxford Diffraction Ltd., Version 1.171.34.40 (release
27--08-2010 CrysAlis171. NET) (compiled Aug 27 2010,11:50:40) 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 scan'
_diffrn_detector_area_resol_mean 16.1049
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14007
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1404
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7064
_reflns_number_gt                2884
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis Pro  (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis Pro  (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro  (Oxford Diffraction, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_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)+(0.0758P)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    refall
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7064
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2269
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002

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 0.3032(3) 0.38494(15) 0.52985(12) 0.0500(8) Uani 1 1 d . . .
H1 H 0.2273 0.4137 0.5184 0.060 Uiso 1 1 calc R . .
C1 C 0.4503(4) 0.40571(19) 0.55442(15) 0.0469(9) Uani 1 1 d . . .
C2 C 0.5080(4) 0.4742(2) 0.56501(15) 0.0545(10) Uani 1 1 d . . .
H2 H 0.4464 0.5147 0.5556 0.065 Uiso 1 1 calc R . .
C3 C 0.6617(5) 0.4809(2) 0.59035(17) 0.0647(11) Uani 1 1 d . . .
H3 H 0.7029 0.5266 0.5987 0.078 Uiso 1 1 calc R . .
C4 C 0.7542(4) 0.4202(2) 0.60329(16) 0.0610(11) Uani 1 1 d . . .
H4 H 0.8570 0.4258 0.6198 0.073 Uiso 1 1 calc R . .
C5 C 0.6953(4) 0.3519(2) 0.59188(15) 0.0545(10) Uani 1 1 d . . .
H5 H 0.7578 0.3116 0.6010 0.065 Uiso 1 1 calc R . .
C6 C 0.5428(4) 0.3434(2) 0.56679(14) 0.0471(9) Uani 1 1 d . . .
C7 C 0.4447(4) 0.28217(19) 0.54958(14) 0.0437(9) Uani 1 1 d . . .
C8 C 0.4700(4) 0.20798(19) 0.54916(15) 0.0497(9) Uani 1 1 d . . .
H8 H 0.5669 0.1894 0.5638 0.060 Uiso 1 1 calc R . .
C9 C 0.3531(4) 0.1614(2) 0.52726(16) 0.0511(9) Uani 1 1 d . . .
C10 C 0.2067(4) 0.1922(2) 0.50599(15) 0.0498(9) Uani 1 1 d . . .
C11 C 0.1741(4) 0.2653(2) 0.50584(15) 0.0469(9) Uani 1 1 d . . .
C12 C 0.2986(4) 0.30936(19) 0.52676(14) 0.0460(9) Uani 1 1 d . . .
C13 C 0.3800(5) 0.0820(2) 0.5230(2) 0.0765(13) Uani 1 1 d . . .
H13A H 0.2853 0.0593 0.5063 0.115 Uiso 1 1 calc R . .
H13B H 0.4054 0.0626 0.5606 0.115 Uiso 1 1 calc R . .
H13C H 0.4664 0.0731 0.4991 0.115 Uiso 1 1 calc R . .
O1 O 0.0964(3) 0.14175(13) 0.48452(11) 0.0609(7) Uani 1 1 d . . .
C14 C -0.0597(4) 0.1670(2) 0.46159(17) 0.0569(10) Uani 1 1 d . . .
C15 C -0.0510(5) 0.1828(2) 0.39755(17) 0.0683(12) Uani 1 1 d . . .
H15A H -0.1575 0.1926 0.3810 0.082 Uiso 1 1 calc R . .
H15B H -0.0124 0.1400 0.3789 0.082 Uiso 1 1 calc R . .
C16 C 0.0563(4) 0.2465(2) 0.38472(16) 0.0633(11) Uani 1 1 d . . .
H16A H 0.1665 0.2332 0.3935 0.076 Uiso 1 1 calc R . .
H16B H 0.0430 0.2583 0.3441 0.076 Uiso 1 1 calc R . .
C17 C 0.0165(4) 0.3118(2) 0.41982(16) 0.0516(10) Uani 1 1 d . . .
C18 C 0.0149(4) 0.2937(2) 0.48334(15) 0.0504(9) Uani 1 1 d . . .
H18 H -0.0117 0.3370 0.5049 0.060 Uiso 1 1 calc R . .
C19 C -0.1059(4) 0.2344(2) 0.49272(16) 0.0560(10) Uani 1 1 d . . .
H19A H -0.1089 0.2245 0.5335 0.067 Uiso 1 1 calc R . .
H19B H -0.2110 0.2501 0.4783 0.067 Uiso 1 1 calc R . .
C20 C -0.1701(5) 0.1037(2) 0.4711(2) 0.0842(14) Uani 1 1 d . . .
H20A H -0.1367 0.0625 0.4500 0.126 Uiso 1 1 calc R . .
H20B H -0.2769 0.1164 0.4581 0.126 Uiso 1 1 calc R . .
H20C H -0.1663 0.0921 0.5114 0.126 Uiso 1 1 calc R . .
C21 C -0.0134(4) 0.3776(2) 0.39641(18) 0.0584(10) Uani 1 1 d . . .
C22 C -0.0703(5) 0.4393(2) 0.4310(2) 0.0804(13) Uani 1 1 d . . .
H22A H -0.0847 0.4812 0.4069 0.121 Uiso 1 1 calc R . .
H22B H 0.0069 0.4496 0.4621 0.121 Uiso 1 1 calc R . .
H22C H -0.1697 0.4267 0.4462 0.121 Uiso 1 1 calc R . .
C23 C 0.0090(5) 0.3928(2) 0.33417(18) 0.0855(14) Uani 1 1 d . . .
H23A H -0.0186 0.4422 0.3256 0.128 Uiso 1 1 calc R . .
H23B H -0.0582 0.3613 0.3105 0.128 Uiso 1 1 calc R . .
H23C H 0.1181 0.3846 0.3265 0.128 Uiso 1 1 calc R . .
N2 N 0.2039(3) 0.71475(16) 0.26890(13) 0.0589(9) Uani 1 1 d . . .
H2A H 0.2743 0.6958 0.2485 0.071 Uiso 1 1 calc R . .
C24 C 0.0611(4) 0.6826(2) 0.28099(17) 0.0558(10) Uani 1 1 d . . .
C25 C -0.0004(5) 0.6172(2) 0.26339(17) 0.0686(12) Uani 1 1 d . . .
H25 H 0.0533 0.5876 0.2390 0.082 Uiso 1 1 calc R . .
C26 C -0.1452(5) 0.5966(2) 0.28302(19) 0.0741(13) Uani 1 1 d . . .
H26 H -0.1890 0.5522 0.2719 0.089 Uiso 1 1 calc R . .
C27 C -0.2256(5) 0.6412(3) 0.31901(19) 0.0724(12) Uani 1 1 d . . .
H27 H -0.3221 0.6261 0.3321 0.087 Uiso 1 1 calc R . .
C28 C -0.1653(4) 0.7069(2) 0.33551(17) 0.0629(12) Uani 1 1 d . . .
H28 H -0.2201 0.7362 0.3599 0.075 Uiso 1 1 calc R . .
C29 C -0.0209(4) 0.7301(2) 0.31570(15) 0.0523(10) Uani 1 1 d . . .
C30 C 0.0760(4) 0.7939(2) 0.32405(15) 0.0495(9) Uani 1 1 d . . .
C31 C 0.0607(4) 0.8602(2) 0.35122(15) 0.0558(10) Uani 1 1 d . . .
H31 H -0.0293 0.8691 0.3711 0.067 Uiso 1 1 calc R . .
C32 C 0.1748(4) 0.9128(2) 0.34940(15) 0.0535(10) Uani 1 1 d . . .
C33 C 0.3142(4) 0.8976(2) 0.32030(15) 0.0541(10) Uani 1 1 d . . .
C34 C 0.3389(4) 0.8324(2) 0.29499(15) 0.0500(9) Uani 1 1 d . . .
C35 C 0.2153(4) 0.7825(2) 0.29499(15) 0.0519(10) Uani 1 1 d . . .
C36 C 0.1599(5) 0.9867(2) 0.37530(19) 0.0816(14) Uani 1 1 d . . .
H36A H 0.2530 1.0146 0.3688 0.122 Uiso 1 1 calc R . .
H36B H 0.1493 0.9823 0.4159 0.122 Uiso 1 1 calc R . .
H36C H 0.0677 1.0105 0.3578 0.122 Uiso 1 1 calc R . .
O2 O 0.4205(3) 0.95376(14) 0.31953(11) 0.0664(8) Uani 1 1 d . . .
C37 C 0.5706(4) 0.9437(2) 0.29202(18) 0.0643(11) Uani 1 1 d . . .
C38 C 0.5487(5) 0.9632(2) 0.22933(19) 0.0736(12) Uani 1 1 d . . .
H38A H 0.6522 0.9648 0.2135 0.088 Uiso 1 1 calc R . .
H38B H 0.5031 1.0113 0.2259 0.088 Uiso 1 1 calc R . .
C39 C 0.4421(5) 0.9108(2) 0.19340(16) 0.0675(12) Uani 1 1 d . . .
H39A H 0.3323 0.9191 0.2017 0.081 Uiso 1 1 calc R . .
H39B H 0.4514 0.9211 0.1530 0.081 Uiso 1 1 calc R . .
C40 C 0.4819(4) 0.8320(2) 0.20433(16) 0.0547(10) Uani 1 1 d . . .
C41 C 0.4942(4) 0.8166(2) 0.26788(14) 0.0515(10) Uani 1 1 d . . .
H41 H 0.5224 0.7657 0.2742 0.062 Uiso 1 1 calc R . .
C42 C 0.6219(4) 0.8648(2) 0.29922(17) 0.0628(11) Uani 1 1 d . . .
H42A H 0.6330 0.8523 0.3397 0.075 Uiso 1 1 calc R . .
H42B H 0.7237 0.8574 0.2830 0.075 Uiso 1 1 calc R . .
C43 C 0.6867(5) 0.9946(2) 0.3234(2) 0.0911(15) Uani 1 1 d . . .
H43A H 0.6994 0.9811 0.3633 0.137 Uiso 1 1 calc R . .
H43B H 0.6469 1.0431 0.3203 0.137 Uiso 1 1 calc R . .
H43C H 0.7877 0.9918 0.3068 0.137 Uiso 1 1 calc R . .
C44 C 0.5061(4) 0.7835(2) 0.16427(17) 0.0622(11) Uani 1 1 d . . .
C45 C 0.5445(5) 0.7049(2) 0.1761(2) 0.0826(14) Uani 1 1 d . . .
H45A H 0.5577 0.6803 0.1405 0.124 Uiso 1 1 calc R . .
H45B H 0.4593 0.6829 0.1952 0.124 Uiso 1 1 calc R . .
H45C H 0.6412 0.7015 0.2002 0.124 Uiso 1 1 calc R . .
C46 C 0.4935(5) 0.8021(3) 0.10045(17) 0.0890(15) Uani 1 1 d . . .
H46A H 0.5152 0.7598 0.0785 0.134 Uiso 1 1 calc R . .
H46B H 0.5693 0.8391 0.0931 0.134 Uiso 1 1 calc R . .
H46C H 0.3882 0.8192 0.0896 0.134 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 C1 1.385(4) . ?
N1 C12 1.401(4) . ?
C1 C2 1.373(5) . ?
C1 C6 1.411(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.385(4) . ?
C6 C7 1.443(5) . ?
C7 C8 1.389(4) . ?
C7 C12 1.401(4) . ?
C8 C9 1.380(5) . ?
C9 C10 1.418(5) . ?
C9 C13 1.492(5) . ?
C10 C11 1.380(5) . ?
C10 O1 1.388(4) . ?
C11 C12 1.391(4) . ?
C11 C18 1.503(4) . ?
O1 C14 1.463(4) . ?
C14 C19 1.508(5) . ?
C14 C15 1.528(5) . ?
C14 C20 1.522(5) . ?
C15 C16 1.528(5) . ?
C16 C17 1.509(5) . ?
C17 C21 1.352(5) . ?
C17 C18 1.519(5) . ?
C18 C19 1.523(4) . ?
C21 C22 1.495(5) . ?
C21 C23 1.502(5) . ?
N2 C24 1.388(4) . ?
N2 C35 1.394(4) . ?
C24 C25 1.369(5) . ?
C24 C29 1.407(5) . ?
C25 C26 1.385(5) . ?
C26 C27 1.386(5) . ?
C27 C28 1.363(5) . ?
C28 C29 1.398(5) . ?
C29 C30 1.442(5) . ?
C30 C31 1.390(5) . ?
C30 C35 1.411(4) . ?
C31 C32 1.371(5) . ?
C32 C33 1.424(4) . ?
C32 C36 1.504(5) . ?
C33 C34 1.366(5) . ?
C33 O2 1.372(4) . ?
C34 C35 1.391(5) . ?
C34 C41 1.520(4) . ?
O2 C37 1.468(4) . ?
C37 C38 1.504(5) . ?
C37 C43 1.512(5) . ?
C37 C42 1.530(5) . ?
C38 C39 1.533(5) . ?
C39 C40 1.512(5) . ?
C40 C44 1.322(5) . ?
C40 C41 1.506(5) . ?
C41 C42 1.544(5) . ?
C44 C45 1.511(5) . ?
C44 C46 1.524(5) . ?

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
C1 N1 C12 108.6(3) . . ?
C2 C1 N1 128.8(3) . . ?
C2 C1 C6 122.2(3) . . ?
N1 C1 C6 109.0(3) . . ?
C1 C2 C3 117.8(4) . . ?
C4 C3 C2 120.8(4) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 C6 119.9(4) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 134.8(3) . . ?
C1 C6 C7 106.6(3) . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 C6 133.8(3) . . ?
C12 C7 C6 107.2(3) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 C13 122.1(3) . . ?
C10 C9 C13 120.3(3) . . ?
C11 C10 O1 122.0(3) . . ?
C11 C10 C9 124.3(3) . . ?
O1 C10 C9 113.7(3) . . ?
C10 C11 C12 115.3(3) . . ?
C10 C11 C18 121.1(3) . . ?
C12 C11 C18 123.5(3) . . ?
C11 C12 N1 128.4(3) . . ?
C11 C12 C7 123.1(3) . . ?
N1 C12 C7 108.6(3) . . ?
C10 O1 C14 118.8(3) . . ?
O1 C14 C19 110.1(3) . . ?
O1 C14 C15 108.5(3) . . ?
C19 C14 C15 110.1(3) . . ?
O1 C14 C20 104.1(3) . . ?
C19 C14 C20 112.7(3) . . ?
C15 C14 C20 111.1(3) . . ?
C14 C15 C16 114.0(3) . . ?
C17 C16 C15 110.8(3) . . ?
C21 C17 C16 123.0(4) . . ?
C21 C17 C18 125.3(3) . . ?
C16 C17 C18 111.7(3) . . ?
C11 C18 C17 110.6(3) . . ?
C11 C18 C19 106.7(3) . . ?
C17 C18 C19 110.4(3) . . ?
C14 C19 C18 109.3(3) . . ?
C17 C21 C22 121.9(4) . . ?
C17 C21 C23 121.8(4) . . ?
C22 C21 C23 116.4(4) . . ?
C24 N2 C35 109.4(3) . . ?
C25 C24 N2 129.4(4) . . ?
C25 C24 C29 122.2(4) . . ?
N2 C24 C29 108.4(3) . . ?
C24 C25 C26 118.0(4) . . ?
C27 C26 C25 120.9(4) . . ?
C28 C27 C26 120.9(4) . . ?
C27 C28 C29 119.8(4) . . ?
C28 C29 C24 118.1(4) . . ?
C28 C29 C30 134.8(4) . . ?
C24 C29 C30 107.0(3) . . ?
C31 C30 C35 117.2(3) . . ?
C31 C30 C29 135.7(3) . . ?
C35 C30 C29 107.2(3) . . ?
C32 C31 C30 121.7(3) . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 C36 123.8(3) . . ?
C33 C32 C36 117.7(3) . . ?
C34 C33 O2 123.0(3) . . ?
C34 C33 C32 122.3(4) . . ?
O2 C33 C32 114.7(3) . . ?
C33 C34 C35 116.8(3) . . ?
C33 C34 C41 120.7(3) . . ?
C35 C34 C41 122.6(3) . . ?
C34 C35 N2 128.8(3) . . ?
C34 C35 C30 123.3(3) . . ?
N2 C35 C30 108.0(3) . . ?
C33 O2 C37 119.5(3) . . ?
O2 C37 C38 109.9(3) . . ?
O2 C37 C43 105.0(3) . . ?
C38 C37 C43 110.8(4) . . ?
O2 C37 C42 108.6(3) . . ?
C38 C37 C42 110.5(4) . . ?
C43 C37 C42 111.9(3) . . ?
C37 C38 C39 114.1(3) . . ?
C40 C39 C38 113.7(3) . . ?
C44 C40 C41 124.2(4) . . ?
C44 C40 C39 125.4(4) . . ?
C41 C40 C39 110.4(3) . . ?
C40 C41 C34 111.6(3) . . ?
C40 C41 C42 110.8(3) . . ?
C34 C41 C42 106.5(3) . . ?
C37 C42 C41 108.5(3) . . ?
C40 C44 C45 124.5(4) . . ?
C40 C44 C46 122.1(4) . . ?
C45 C44 C46 113.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.047
