# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1040843'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_chemical_name_systematic        
'Ethyl 3-isopropyl-1-(4-methoxyphenyl)-5-(o-tolyl)-1H-pyrrole-2-carboxylate'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         377.46

_chemical_melting_point          98-99

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3191(5)
_cell_length_b                   11.4640(5)
_cell_length_c                   18.1291(7)
_cell_angle_alpha                93.847(3)
_cell_angle_beta                 101.554(3)
_cell_angle_gamma                114.578(3)
_cell_volume                     2065.90(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4911
_cell_measurement_theta_min      2.6835
_cell_measurement_theta_max      25.2899
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808

_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            38462
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_full        28.47
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             10388
_reflns_number_gt                6874
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1745
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_number_reflns         10388
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+0.0529P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.436
_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 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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.99390(18) 0.72516(16) 0.43194(9) 0.0164(4) Uani d . . . 1 . .
C C2 0.95140(18) 0.71144(16) 0.35304(9) 0.0168(4) Uani d . . . 1 . .
C C3 0.83792(19) 0.73729(17) 0.33876(10) 0.0190(4) Uani d . . . 1 . .
H H3 0.788 0.7369 0.2898 0.023 Uiso calc U . R 1 . .
C C4 0.81159(18) 0.76313(17) 0.40739(10) 0.0171(4) Uani d . . . 1 . .
C C5 0.90490(18) 0.76783(17) 0.54407(9) 0.0157(4) Uani d . . . 1 . .
C C6 0.94485(18) 0.88946(17) 0.58649(10) 0.0179(4) Uani d . . . 1 . .
H H6 0.9726 0.9649 0.5631 0.021 Uiso calc U . R 1 . .
C C7 0.94412(19) 0.90042(18) 0.66254(10) 0.0204(4) Uani d . . . 1 . .
H H7 0.9735 0.9837 0.692 0.024 Uiso calc U . R 1 . .
C C8 0.90015(19) 0.78915(18) 0.69628(10) 0.0190(4) Uani d . . . 1 . .
C C9 0.8455(2) 0.7005(2) 0.80745(11) 0.0305(5) Uani d . . . 1 . .
H H9A 0.7541 0.6424 0.7776 0.046 Uiso calc U . R 1 . .
H H9B 0.8432 0.7289 0.8592 0.046 Uiso calc U . R 1 . .
H H9C 0.9015 0.654 0.8102 0.046 Uiso calc U . R 1 . .
C C10 0.86031(19) 0.66772(17) 0.65384(10) 0.0201(4) Uani d . . . 1 . .
H H10 0.8311 0.5919 0.6768 0.024 Uiso calc U . R 1 . .
C C11 0.86347(18) 0.65785(17) 0.57775(10) 0.0182(4) Uani d . . . 1 . .
H H11 0.837 0.5751 0.5486 0.022 Uiso calc U . R 1 . .
C C12 1.10828(18) 0.70888(17) 0.47509(9) 0.0167(4) Uani d . . . 1 . .
C C13 1.25105(19) 0.74154(18) 0.59838(10) 0.0217(4) Uani d . . . 1 . .
H H13A 1.2995 0.8125 0.643 0.026 Uiso calc U . R 1 . .
H H13B 1.3169 0.7396 0.5703 0.026 Uiso calc U . R 1 . .
C C14 1.1871(2) 0.61356(19) 0.62512(12) 0.0296(5) Uani d . . . 1 . .
H H14A 1.1169 0.6131 0.6493 0.044 Uiso calc U . R 1 . .
H H14B 1.2554 0.6016 0.6622 0.044 Uiso calc U . R 1 . .
H H14C 1.1475 0.5426 0.5813 0.044 Uiso calc U . R 1 . .
C C15 1.01320(19) 0.67563(18) 0.29395(10) 0.0203(4) Uani d . . . 1 . .
H H15 1.042 0.6086 0.3117 0.024 Uiso calc U . R 1 . .
C C16 1.1374(2) 0.7918(2) 0.28622(12) 0.0327(5) Uani d . . . 1 . .
H H16A 1.1115 0.8571 0.2658 0.049 Uiso calc U . R 1 . .
H H16B 1.1799 0.7632 0.2514 0.049 Uiso calc U . R 1 . .
H H16C 1.2009 0.8299 0.3365 0.049 Uiso calc U . R 1 . .
C C17 0.9121(2) 0.6154(2) 0.21643(10) 0.0313(5) Uani d . . . 1 . .
H H17A 0.8322 0.5417 0.2224 0.047 Uiso calc U . R 1 . .
H H17B 0.9527 0.5852 0.1812 0.047 Uiso calc U . R 1 . .
H H17C 0.8865 0.6808 0.1959 0.047 Uiso calc U . R 1 . .
C C18 0.69637(18) 0.78418(17) 0.42251(9) 0.0175(4) Uani d . . . 1 . .
C C19 0.57773(19) 0.67773(18) 0.42454(10) 0.0196(4) Uani d . . . 1 . .
C C20 0.5640(2) 0.54136(19) 0.41424(12) 0.0279(5) Uani d . . . 1 . .
H H20A 0.6067 0.5251 0.4625 0.042 Uiso calc U . R 1 . .
H H20B 0.6077 0.5302 0.3746 0.042 Uiso calc U . R 1 . .
H H20C 0.4686 0.4797 0.3989 0.042 Uiso calc U . R 1 . .
C C21 0.46943(19) 0.70034(19) 0.43455(10) 0.0208(4) Uani d . . . 1 . .
H H21 0.3881 0.6289 0.4358 0.025 Uiso calc U . R 1 . .
C C22 0.4785(2) 0.82487(19) 0.44272(10) 0.0228(4) Uani d . . . 1 . .
H H22 0.4036 0.8384 0.4493 0.027 Uiso calc U . R 1 . .
C C23 0.5967(2) 0.9298(2) 0.44128(11) 0.0253(4) Uani d . . . 1 . .
H H23 0.6036 1.0155 0.4475 0.03 Uiso calc U . R 1 . .
C C24 0.7050(2) 0.90940(19) 0.43075(10) 0.0228(4) Uani d . . . 1 . .
H H24 0.7857 0.9813 0.4291 0.027 Uiso calc U . R 1 . .
C C25 0.52705(18) 0.22558(17) -0.03734(9) 0.0170(4) Uani d . . . 1 . .
C C26 0.49657(19) 0.24648(17) -0.11193(10) 0.0186(4) Uani d . . . 1 . .
C C27 0.38714(19) 0.27753(18) -0.11922(10) 0.0210(4) Uani d . . . 1 . .
H H27 0.3441 0.2966 -0.1642 0.025 Uiso calc U . R 1 . .
C C28 0.35283(19) 0.27576(18) -0.05045(10) 0.0192(4) Uani d . . . 1 . .
C C29 0.43836(18) 0.24398(18) 0.07958(9) 0.0171(4) Uani d . . . 1 . .
C C30 0.51445(19) 0.35880(18) 0.13133(10) 0.0204(4) Uani d . . . 1 . .
H H30 0.5642 0.4368 0.1142 0.024 Uiso calc U . R 1 . .
C C31 0.5176(2) 0.35926(18) 0.20780(10) 0.0214(4) Uani d . . . 1 . .
H H31 0.5695 0.4379 0.2433 0.026 Uiso calc U . R 1 . .
C C32 0.44485(19) 0.24477(18) 0.23311(10) 0.0189(4) Uani d . . . 1 . .
C C33 0.3857(2) 0.14075(19) 0.33892(10) 0.0255(4) Uani d . . . 1 . .
H H33A 0.2899 0.1031 0.3131 0.038 Uiso calc U . R 1 . .
H H33B 0.3979 0.1625 0.394 0.038 Uiso calc U . R 1 . .
H H33C 0.4207 0.0776 0.3295 0.038 Uiso calc U . R 1 . .
C C34 0.3670(2) 0.13029(18) 0.18067(10) 0.0214(4) Uani d . . . 1 . .
H H34 0.3161 0.0523 0.1974 0.026 Uiso calc U . R 1 . .
C C35 0.36424(19) 0.13058(18) 0.10358(10) 0.0204(4) Uani d . . . 1 . .
H H35 0.3113 0.0527 0.0676 0.025 Uiso calc U . R 1 . .
C C36 0.63229(19) 0.18933(17) -0.00271(10) 0.0182(4) Uani d . . . 1 . .
C C37 0.7404(2) 0.1422(3) 0.11055(11) 0.0374(6) Uani d . . . 1 . .
H H37A 0.8188 0.1696 0.0882 0.045 Uiso calc U . R 1 . .
H H37B 0.6999 0.0464 0.1068 0.045 Uiso calc U . R 1 . .
C C38 0.7822(2) 0.2065(2) 0.19193(12) 0.0400(6) Uani d . . . 1 . .
H H38A 0.8324 0.3008 0.1954 0.06 Uiso calc U . R 1 . .
H H38B 0.8392 0.1732 0.2226 0.06 Uiso calc U . R 1 . .
H H38C 0.7023 0.1877 0.2112 0.06 Uiso calc U . R 1 . .
C C39 0.5646(2) 0.23857(19) -0.17461(10) 0.0235(4) Uani d . . . 1 . .
H H39 0.6571 0.2501 -0.1502 0.028 Uiso calc U . R 1 . .
C C40 0.5773(2) 0.3462(2) -0.22164(11) 0.0328(5) Uani d . . . 1 . .
H H40A 0.4878 0.3321 -0.2499 0.049 Uiso calc U . R 1 . .
H H40B 0.6309 0.3453 -0.2577 0.049 Uiso calc U . R 1 . .
H H40C 0.6214 0.4306 -0.1876 0.049 Uiso calc U . R 1 . .
C C41 0.4888(3) 0.1056(2) -0.22503(12) 0.0394(6) Uani d . . . 1 . .
H H41A 0.4875 0.0383 -0.1942 0.059 Uiso calc U . R 1 . .
H H41B 0.5335 0.1019 -0.2656 0.059 Uiso calc U . R 1 . .
H H41C 0.3965 0.0907 -0.2479 0.059 Uiso calc U . R 1 . .
C C42 0.24471(19) 0.30235(18) -0.02949(9) 0.0183(4) Uani d . . . 1 . .
C C43 0.11226(19) 0.20539(18) -0.04868(10) 0.0207(4) Uani d . . . 1 . .
C C44 0.0756(2) 0.0702(2) -0.08711(12) 0.0332(5) Uani d . . . 1 . .
H H44A -0.022 0.0185 -0.0992 0.05 Uiso calc U . R 1 . .
H H44B 0.1192 0.0292 -0.0528 0.05 Uiso calc U . R 1 . .
H H44C 0.1057 0.0748 -0.1344 0.05 Uiso calc U . R 1 . .
C C45 0.0133(2) 0.23745(19) -0.03173(10) 0.0228(4) Uani d . . . 1 . .
H H45 -0.0772 0.1728 -0.0446 0.027 Uiso calc U . R 1 . .
C C46 0.0435(2) 0.36065(19) 0.00328(10) 0.0223(4) Uani d . . . 1 . .
H H46 -0.0258 0.38 0.0141 0.027 Uiso calc U . R 1 . .
C C47 0.1750(2) 0.45615(19) 0.02260(10) 0.0234(4) Uani d . . . 1 . .
H H47 0.1964 0.541 0.0469 0.028 Uiso calc U . R 1 . .
C C48 0.27515(19) 0.42677(18) 0.00608(10) 0.0205(4) Uani d . . . 1 . .
H H48 0.3654 0.4921 0.0191 0.025 Uiso calc U . R 1 . .
N N1 0.90770(15) 0.75729(14) 0.46469(8) 0.0161(3) Uani d . . . 1 . .
N N2 0.43789(15) 0.24418(15) -0.00022(8) 0.0172(3) Uani d . . . 1 . .
O O1 0.90019(15) 0.81146(13) 0.77158(7) 0.0267(3) Uani d . . . 1 . .
O O2 1.16264(14) 0.65168(13) 0.44742(7) 0.0240(3) Uani d . . . 1 . .
O O3 1.14922(13) 0.76647(12) 0.54884(7) 0.0196(3) Uani d . . . 1 . .
O O4 0.45629(15) 0.25567(13) 0.31011(7) 0.0255(3) Uani d . . . 1 . .
O O5 0.70391(15) 0.16849(16) -0.03688(8) 0.0328(4) Uani d . . . 1 . .
O O6 0.64297(18) 0.1827(2) 0.07082(8) 0.0510(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.391(2) ?
C1 N1 . 1.393(2) ?
C1 C12 . 1.462(2) ?
C2 C3 . 1.414(2) ?
C2 C15 . 1.512(2) ?
C3 C4 . 1.377(2) ?
C3 H3 . 0.95 ?
C4 N1 . 1.373(2) ?
C4 C18 . 1.493(2) ?
C5 C11 . 1.382(2) ?
C5 C6 . 1.390(2) ?
C5 N1 . 1.444(2) ?
C6 C7 . 1.378(2) ?
C6 H6 . 0.95 ?
C7 C8 . 1.396(3) ?
C7 H7 . 0.95 ?
C8 O1 . 1.372(2) ?
C8 C10 . 1.389(2) ?
C9 O1 . 1.429(2) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.385(2) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 O2 . 1.215(2) ?
C12 O3 . 1.348(2) ?
C13 O3 . 1.453(2) ?
C13 C14 . 1.505(3) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.522(3) ?
C15 C17 . 1.526(3) ?
C15 H15 . 1.0 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C24 . 1.394(2) ?
C18 C19 . 1.399(3) ?
C19 C21 . 1.396(2) ?
C19 C20 . 1.500(3) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.384(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.385(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.385(3) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C26 . 1.389(2) ?
C25 N2 . 1.396(2) ?
C25 C36 . 1.461(2) ?
C26 C27 . 1.409(2) ?
C26 C39 . 1.513(2) ?
C27 C28 . 1.377(2) ?
C27 H27 . 0.95 ?
C28 N2 . 1.368(2) ?
C28 C42 . 1.489(2) ?
C29 C35 . 1.378(3) ?
C29 C30 . 1.386(2) ?
C29 N2 . 1.446(2) ?
C30 C31 . 1.379(2) ?
C30 H30 . 0.95 ?
C31 C32 . 1.394(3) ?
C31 H31 . 0.95 ?
C32 O4 . 1.368(2) ?
C32 C34 . 1.392(3) ?
C33 O4 . 1.425(2) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C35 . 1.392(2) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C36 O5 . 1.200(2) ?
C36 O6 . 1.324(2) ?
C37 O6 . 1.451(2) ?
C37 C38 . 1.493(3) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C41 . 1.519(3) ?
C39 C40 . 1.521(3) ?
C39 H39 . 1.0 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 C48 . 1.396(2) ?
C42 C43 . 1.399(3) ?
C43 C45 . 1.397(2) ?
C43 C44 . 1.505(3) ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C46 . 1.380(3) ?
C45 H45 . 0.95 ?
C46 C47 . 1.386(3) ?
C46 H46 . 0.95 ?
C47 C48 . 1.389(2) ?
C47 H47 . 0.95 ?
C48 H48 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 108.31(15) ?
C2 C1 C12 . . 127.17(16) ?
N1 C1 C12 . . 124.52(15) ?
C1 C2 C3 . . 106.24(15) ?
C1 C2 C15 . . 127.19(16) ?
C3 C2 C15 . . 126.57(16) ?
C4 C3 C2 . . 108.83(16) ?
C4 C3 H3 . . 125.6 ?
C2 C3 H3 . . 125.6 ?
N1 C4 C3 . . 107.93(15) ?
N1 C4 C18 . . 122.45(15) ?
C3 C4 C18 . . 129.46(16) ?
C11 C5 C6 . . 120.21(15) ?
C11 C5 N1 . . 120.22(15) ?
C6 C5 N1 . . 119.56(15) ?
C7 C6 C5 . . 119.87(16) ?
C7 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
C6 C7 C8 . . 119.95(16) ?
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
O1 C8 C10 . . 125.06(16) ?
O1 C8 C7 . . 114.83(15) ?
C10 C8 C7 . . 120.10(16) ?
O1 C9 H9A . . 109.5 ?
O1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C8 . . 119.54(17) ?
C11 C10 H10 . . 120.2 ?
C8 C10 H10 . . 120.2 ?
C5 C11 C10 . . 120.31(16) ?
C5 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
O2 C12 O3 . . 123.27(16) ?
O2 C12 C1 . . 123.85(16) ?
O3 C12 C1 . . 112.86(14) ?
O3 C13 C14 . . 110.18(16) ?
O3 C13 H13A . . 109.6 ?
C14 C13 H13A . . 109.6 ?
O3 C13 H13B . . 109.6 ?
C14 C13 H13B . . 109.6 ?
H13A C13 H13B . . 108.1 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C2 C15 C16 . . 111.76(15) ?
C2 C15 C17 . . 111.80(16) ?
C16 C15 C17 . . 110.43(16) ?
C2 C15 H15 . . 107.5 ?
C16 C15 H15 . . 107.5 ?
C17 C15 H15 . . 107.5 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C24 C18 C19 . . 120.10(17) ?
C24 C18 C4 . . 119.81(16) ?
C19 C18 C4 . . 120.01(16) ?
C21 C19 C18 . . 118.47(16) ?
C21 C19 C20 . . 119.98(17) ?
C18 C19 C20 . . 121.53(17) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C19 . . 121.21(18) ?
C22 C21 H21 . . 119.4 ?
C19 C21 H21 . . 119.4 ?
C21 C22 C23 . . 119.90(17) ?
C21 C22 H22 . . 120.1 ?
C23 C22 H22 . . 120.1 ?
C24 C23 C22 . . 119.82(18) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C18 . . 120.50(18) ?
C23 C24 H24 . . 119.8 ?
C18 C24 H24 . . 119.8 ?
C26 C25 N2 . . 107.96(15) ?
C26 C25 C36 . . 126.94(16) ?
N2 C25 C36 . . 125.10(15) ?
C25 C26 C27 . . 106.48(15) ?
C25 C26 C39 . . 128.19(17) ?
C27 C26 C39 . . 125.33(16) ?
C28 C27 C26 . . 108.79(16) ?
C28 C27 H27 . . 125.6 ?
C26 C27 H27 . . 125.6 ?
N2 C28 C27 . . 107.95(16) ?
N2 C28 C42 . . 122.99(15) ?
C27 C28 C42 . . 129.06(16) ?
C35 C29 C30 . . 120.68(16) ?
C35 C29 N2 . . 120.09(15) ?
C30 C29 N2 . . 119.22(16) ?
C31 C30 C29 . . 119.72(17) ?
C31 C30 H30 . . 120.1 ?
C29 C30 H30 . . 120.1 ?
C30 C31 C32 . . 120.24(16) ?
C30 C31 H31 . . 119.9 ?
C32 C31 H31 . . 119.9 ?
O4 C32 C34 . . 124.81(17) ?
O4 C32 C31 . . 115.48(15) ?
C34 C32 C31 . . 119.71(16) ?
O4 C33 H33A . . 109.5 ?
O4 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
O4 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C35 C34 C32 . . 119.73(17) ?
C35 C34 H34 . . 120.1 ?
C32 C34 H34 . . 120.1 ?
C29 C35 C34 . . 119.89(16) ?
C29 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
O5 C36 O6 . . 122.55(17) ?
O5 C36 C25 . . 123.73(16) ?
O6 C36 C25 . . 113.72(15) ?
O6 C37 C38 . . 106.39(17) ?
O6 C37 H37A . . 110.5 ?
C38 C37 H37A . . 110.5 ?
O6 C37 H37B . . 110.5 ?
C38 C37 H37B . . 110.5 ?
H37A C37 H37B . . 108.6 ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C26 C39 C41 . . 110.26(17) ?
C26 C39 C40 . . 111.16(16) ?
C41 C39 C40 . . 110.94(17) ?
C26 C39 H39 . . 108.1 ?
C41 C39 H39 . . 108.1 ?
C40 C39 H39 . . 108.1 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C48 C42 C43 . . 120.08(16) ?
C48 C42 C28 . . 119.49(17) ?
C43 C42 C28 . . 120.35(16) ?
C45 C43 C42 . . 118.14(16) ?
C45 C43 C44 . . 120.27(18) ?
C42 C43 C44 . . 121.59(17) ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C46 C45 C43 . . 121.71(18) ?
C46 C45 H45 . . 119.1 ?
C43 C45 H45 . . 119.1 ?
C45 C46 C47 . . 119.94(17) ?
C45 C46 H46 . . 120.0 ?
C47 C46 H46 . . 120.0 ?
C46 C47 C48 . . 119.42(17) ?
C46 C47 H47 . . 120.3 ?
C48 C47 H47 . . 120.3 ?
C47 C48 C42 . . 120.71(18) ?
C47 C48 H48 . . 119.6 ?
C42 C48 H48 . . 119.6 ?
C4 N1 C1 . . 108.68(14) ?
C4 N1 C5 . . 123.29(14) ?
C1 N1 C5 . . 127.62(14) ?
C28 N2 C25 . . 108.82(14) ?
C28 N2 C29 . . 123.12(14) ?
C25 N2 C29 . . 127.82(14) ?
C8 O1 C9 . . 117.42(14) ?
C12 O3 C13 . . 116.66(13) ?
C32 O4 C33 . . 117.57(14) ?
C36 O6 C37 . . 118.62(15) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and EtOAc'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1063222'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_chemical_name_systematic        
'Ethyl 1-oxo-2,10b-diphenyl-1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         409.46

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9721(5)
_cell_length_b                   14.3477(7)
_cell_length_c                   15.3171(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.912(2)
_cell_angle_gamma                90
_cell_volume                     2096.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3355
_cell_measurement_theta_min      2.5637
_cell_measurement_theta_max      28.3793
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.340
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864

_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            22285
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_full        29.32
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             5696
_reflns_number_gt                3906
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1661
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_number_reflns         5696
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.524
_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 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 0.0106 0.0060 '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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.44873(17) 0.75082(10) 0.91854(11) 0.0137(3) Uani d . . . 1 . .
C C2 0.33399(17) 0.78761(11) 0.83331(12) 0.0151(3) Uani d . . . 1 . .
C C3 0.20295(17) 0.78901(11) 0.85631(12) 0.0154(3) Uani d . . . 1 . .
C C4 0.23035(17) 0.74999(11) 0.94158(12) 0.0157(3) Uani d . . . 1 . .
C C5 0.43254(18) 0.72017(12) 1.07653(12) 0.0178(4) Uani d . . . 1 . .
H H5A 0.5151 0.6784 1.0906 0.021 Uiso calc U . R 1 . .
H H5B 0.3667 0.6963 1.1087 0.021 Uiso calc U . R 1 . .
C C6 0.47836(19) 0.81844(11) 1.10901(12) 0.0191(4) Uani d . . . 1 . .
H H6A 0.3948 0.8565 1.1073 0.023 Uiso calc U . R 1 . .
H H6B 0.5389 0.8162 1.1729 0.023 Uiso calc U . R 1 . .
C C7 0.55769(17) 0.86343(11) 1.04984(12) 0.0172(4) Uani d . . . 1 . .
C C8 0.64618(18) 0.93940(12) 1.08323(13) 0.0224(4) Uani d . . . 1 . .
H H8 0.6567 0.9612 1.1434 0.027 Uiso calc U . R 1 . .
C C9 0.71854(18) 0.98324(12) 1.03027(14) 0.0244(4) Uani d . . . 1 . .
H H9 0.7775 1.0349 1.0539 0.029 Uiso calc U . R 1 . .
C C10 0.70470(18) 0.95154(11) 0.94259(14) 0.0226(4) Uani d . . . 1 . .
H H10 0.7548 0.9811 0.9062 0.027 Uiso calc U . R 1 . .
C C11 0.61775(18) 0.87673(11) 0.90820(13) 0.0188(4) Uani d . . . 1 . .
H H11 0.6084 0.8552 0.8481 0.023 Uiso calc U . R 1 . .
C C12 0.54353(17) 0.83257(11) 0.96118(12) 0.0150(3) Uani d . . . 1 . .
C C13 0.52766(17) 0.66701(11) 0.89669(12) 0.0146(3) Uani d . . . 1 . .
C C14 0.67010(18) 0.65476(12) 0.93772(14) 0.0252(4) Uani d . . . 1 . .
H H14 0.7216 0.7015 0.9775 0.03 Uiso calc U . R 1 . .
C C15 0.7387(2) 0.57512(13) 0.92150(16) 0.0310(5) Uani d . . . 1 . .
H H15 0.8361 0.5674 0.9505 0.037 Uiso calc U . R 1 . .
C C16 0.6647(2) 0.50737(12) 0.86303(14) 0.0257(4) Uani d . . . 1 . .
H H16 0.7113 0.4531 0.8513 0.031 Uiso calc U . R 1 . .
C C17 0.5226(2) 0.51872(12) 0.82156(13) 0.0256(4) Uani d . . . 1 . .
H H17 0.4715 0.4723 0.7812 0.031 Uiso calc U . R 1 . .
C C18 0.45475(19) 0.59791(12) 0.83884(13) 0.0223(4) Uani d . . . 1 . .
H H18 0.357 0.6049 0.8106 0.027 Uiso calc U . R 1 . .
C C19 0.06848(17) 0.82421(11) 0.79730(12) 0.0173(4) Uani d . . . 1 . .
C C20 0.06828(18) 0.90165(12) 0.74174(12) 0.0204(4) Uani d . . . 1 . .
H H20 0.1546 0.9306 0.7434 0.024 Uiso calc U . R 1 . .
C C21 -0.0553(2) 0.93681(13) 0.68447(14) 0.0267(4) Uani d . . . 1 . .
H H21 -0.0533 0.9889 0.6466 0.032 Uiso calc U . R 1 . .
C C22 -0.1818(2) 0.89596(14) 0.68240(15) 0.0308(5) Uani d . . . 1 . .
H H22 -0.2669 0.9201 0.6434 0.037 Uiso calc U . R 1 . .
C C23 -0.18385(19) 0.81989(15) 0.73735(14) 0.0297(5) Uani d . . . 1 . .
H H23 -0.2708 0.7921 0.7361 0.036 Uiso calc U . R 1 . .
C C24 -0.06052(18) 0.78382(14) 0.79414(13) 0.0246(4) Uani d . . . 1 . .
H H24 -0.0635 0.7313 0.8312 0.03 Uiso calc U . R 1 . .
C C25 0.12666(17) 0.73393(11) 0.99439(12) 0.0169(4) Uani d . . . 1 . .
C C26 0.00114(18) 0.80829(12) 1.08524(13) 0.0199(4) Uani d . . . 1 . .
H H26A 0.0087 0.7475 1.1169 0.024 Uiso calc U . R 1 . .
H H26B -0.0959 0.8155 1.045 0.024 Uiso calc U . R 1 . .
C C27 0.03695(19) 0.88602(13) 1.15330(14) 0.0258(4) Uani d . . . 1 . .
H H27A 0.1324 0.8772 1.1936 0.039 Uiso calc U . R 1 . .
H H27B -0.0292 0.8861 1.1897 0.039 Uiso calc U . R 1 . .
H H27C 0.0311 0.9456 1.1212 0.039 Uiso calc U . R 1 . .
N N1 0.36443(14) 0.72101(9) 0.97858(10) 0.0151(3) Uani d . . . 1 . .
O O1 0.07688(14) 0.65882(9) 1.00053(10) 0.0281(3) Uani d . . . 1 . .
O O2 0.10114(12) 0.81291(8) 1.03145(8) 0.0190(3) Uani d . . . 1 . .
O O3 0.35727(13) 0.80866(8) 0.76162(9) 0.0211(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.478(2) ?
C1 C13 . 1.527(2) ?
C1 C12 . 1.529(2) ?
C1 C2 . 1.557(2) ?
C2 O3 . 1.224(2) ?
C2 C3 . 1.449(2) ?
C3 C4 . 1.374(2) ?
C3 C19 . 1.471(2) ?
C4 N1 . 1.357(2) ?
C4 C25 . 1.504(2) ?
C5 N1 . 1.456(2) ?
C5 C6 . 1.521(2) ?
C6 C7 . 1.510(2) ?
C7 C12 . 1.396(2) ?
C7 C8 . 1.402(2) ?
C8 C9 . 1.384(3) ?
C9 C10 . 1.386(3) ?
C10 C11 . 1.384(2) ?
C11 C12 . 1.399(2) ?
C13 C18 . 1.386(2) ?
C13 C14 . 1.387(2) ?
C14 C15 . 1.391(2) ?
C15 C16 . 1.381(3) ?
C16 C17 . 1.384(3) ?
C17 C18 . 1.387(2) ?
C19 C24 . 1.399(2) ?
C19 C20 . 1.399(3) ?
C20 C21 . 1.383(3) ?
C21 C22 . 1.383(3) ?
C22 C23 . 1.382(3) ?
C23 C24 . 1.384(3) ?
C25 O1 . 1.202(2) ?
C25 O2 . 1.325(2) ?
C26 O2 . 1.4682(19) ?
C26 C27 . 1.497(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C13 . . 109.35(12) ?
N1 C1 C12 . . 110.44(13) ?
C13 C1 C12 . . 113.82(13) ?
N1 C1 C2 . . 101.98(12) ?
C13 C1 C2 . . 112.53(13) ?
C12 C1 C2 . . 108.08(12) ?
O3 C2 C3 . . 129.36(16) ?
O3 C2 C1 . . 123.43(15) ?
C3 C2 C1 . . 107.20(14) ?
C4 C3 C2 . . 106.35(14) ?
C4 C3 C19 . . 128.15(15) ?
C2 C3 C19 . . 125.49(15) ?
N1 C4 C3 . . 114.92(15) ?
N1 C4 C25 . . 118.46(15) ?
C3 C4 C25 . . 126.59(15) ?
N1 C5 C6 . . 109.58(14) ?
C7 C6 C5 . . 111.10(14) ?
C12 C7 C8 . . 118.44(16) ?
C12 C7 C6 . . 121.72(15) ?
C8 C7 C6 . . 119.83(16) ?
C9 C8 C7 . . 121.32(18) ?
C8 C9 C10 . . 119.79(16) ?
C11 C10 C9 . . 119.86(17) ?
C10 C11 C12 . . 120.60(17) ?
C7 C12 C11 . . 119.99(15) ?
C7 C12 C1 . . 122.27(15) ?
C11 C12 C1 . . 117.74(15) ?
C18 C13 C14 . . 118.45(16) ?
C18 C13 C1 . . 119.70(15) ?
C14 C13 C1 . . 121.72(15) ?
C13 C14 C15 . . 121.02(17) ?
C16 C15 C14 . . 119.76(18) ?
C15 C16 C17 . . 119.84(16) ?
C16 C17 C18 . . 120.01(17) ?
C13 C18 C17 . . 120.91(17) ?
C24 C19 C20 . . 117.99(16) ?
C24 C19 C3 . . 122.93(16) ?
C20 C19 C3 . . 119.07(15) ?
C21 C20 C19 . . 121.24(17) ?
C22 C21 C20 . . 119.89(19) ?
C23 C22 C21 . . 119.73(18) ?
C22 C23 C24 . . 120.67(18) ?
C23 C24 C19 . . 120.47(19) ?
O1 C25 O2 . . 126.76(16) ?
O1 C25 C4 . . 122.93(15) ?
O2 C25 C4 . . 110.31(13) ?
O2 C26 C27 . . 107.08(14) ?
C4 N1 C5 . . 122.72(14) ?
C4 N1 C1 . . 108.74(13) ?
C5 N1 C1 . . 117.66(13) ?
C25 O2 C26 . . 116.63(13) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate and hexane'
