# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_e1365a
_database_code_depnum_ccdc_archive 'CCDC 1883981'
loop_
_audit_author_name
_audit_author_address
'Andrzej Wojtczak'
;Nicolaus Copernicus University
Poland
;
_audit_update_record             
;
2019-12-28 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 N4 Ni O2'
_chemical_formula_sum            'C42 H48 N4 Ni O2'
_chemical_formula_weight         699.55

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.469(2)
_cell_length_b                   8.1558(8)
_cell_length_c                   16.897(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.733(17)
_cell_angle_gamma                90
_cell_volume                     1990.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6912
_cell_measurement_theta_min      2.4690
_cell_measurement_theta_max      28.0860

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_detector_area_resol_mean 8.2564
_diffrn_reflns_number            13001
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         28.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4554
_reflns_number_gt                3204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB-2017 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4554
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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_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
Ni1 Ni 0.000000 0.500000 0.000000 0.03184(13) Uani 1 2 d S . P . .
O1 O 0.11502(9) 0.40417(18) 0.05706(9) 0.0381(4) Uani 1 1 d . . . . .
C1 C 0.17645(13) 0.4750(2) 0.03948(13) 0.0325(5) Uani 1 1 d . . . . .
C2 C 0.26977(14) 0.4210(3) 0.07470(13) 0.0358(5) Uani 1 1 d . . . . .
C3 C 0.32289(15) 0.5101(3) 0.04716(15) 0.0413(5) Uani 1 1 d . . . . .
H3A H 0.383846 0.476681 0.068253 0.050 Uiso 1 1 calc R U . . .
C4 C 0.29194(14) 0.6494(3) -0.01111(14) 0.0398(5) Uani 1 1 d . . . . .
C5 C 0.20231(13) 0.6991(3) -0.04472(14) 0.0375(5) Uani 1 1 d . . . . .
H5A H 0.180293 0.789002 -0.083159 0.045 Uiso 1 1 calc R U . . .
C6 C 0.14302(13) 0.6119(2) -0.02038(13) 0.0316(4) Uani 1 1 d . . . . .
N1 N 0.05221(11) 0.6408(2) -0.04902(10) 0.0327(4) Uani 1 1 d . . . . .
C7 C 0.00601(13) 0.7737(2) -0.10836(13) 0.0309(4) Uani 1 1 d . . . . .
C8 C 0.02623(15) 0.9354(3) -0.08028(15) 0.0410(5) Uani 1 1 d . . . . .
H8A H 0.073043 0.958731 -0.022267 0.049 Uiso 1 1 calc R U . . .
C9 C -0.02270(18) 1.0623(3) -0.13792(18) 0.0514(6) Uani 1 1 d . . . . .
H9A H -0.008699 1.170347 -0.118392 0.062 Uiso 1 1 calc R U . . .
C10 C -0.09225(19) 1.0293(3) -0.22432(18) 0.0520(6) Uani 1 1 d . . . . .
H10A H -0.125411 1.114788 -0.262765 0.062 Uiso 1 1 calc R U . . .
C11 C -0.11214(15) 0.8702(3) -0.25308(15) 0.0454(6) Uani 1 1 d . . . . .
H11A H -0.158324 0.848273 -0.311589 0.054 Uiso 1 1 calc R U . . .
C12 C -0.06403(14) 0.7406(2) -0.19575(13) 0.0333(4) Uani 1 1 d . . . . .
C13 C -0.08496(15) 0.5729(3) -0.22554(14) 0.0395(5) Uani 1 1 d . . . . .
N2 N -0.10161(16) 0.4404(3) -0.24924(15) 0.0599(6) Uani 1 1 d . . . . .
C14 C 0.30808(14) 0.2773(3) 0.14142(15) 0.0433(5) Uani 1 1 d . . . . .
C15 C 0.40716(17) 0.2318(3) 0.16248(19) 0.0634(7) Uani 1 1 d . . . . .
H15A H 0.407020 0.198435 0.107932 0.076 Uiso 1 1 calc R U . . .
H15B H 0.446908 0.325225 0.187451 0.076 Uiso 1 1 calc R U . . .
H15C H 0.429365 0.143332 0.205210 0.076 Uiso 1 1 calc R U . . .
C16 C 0.31074(17) 0.3297(4) 0.22941(16) 0.0632(7) Uani 1 1 d . . . . .
H16A H 0.348749 0.425599 0.252609 0.076 Uiso 1 1 calc R U . . .
H16B H 0.249074 0.353856 0.218231 0.076 Uiso 1 1 calc R U . . .
H16C H 0.336082 0.242479 0.272715 0.076 Uiso 1 1 calc R U . . .
C17 C 0.24748(18) 0.1244(3) 0.1047(2) 0.0645(7) Uani 1 1 d . . . . .
H17A H 0.245700 0.091285 0.049343 0.077 Uiso 1 1 calc R U . . .
H17B H 0.272850 0.037366 0.148041 0.077 Uiso 1 1 calc R U . . .
H17C H 0.185841 0.148743 0.093557 0.077 Uiso 1 1 calc R U . . .
C18 C 0.36061(15) 0.7340(3) -0.03471(17) 0.0516(6) Uani 1 1 d . . . . .
C19 C 0.32378(19) 0.8957(4) -0.0836(2) 0.0854(11) Uani 1 1 d . . . . .
H19A H 0.311237 0.968341 -0.046052 0.103 Uiso 1 1 calc R U . . .
H19B H 0.369073 0.944489 -0.096620 0.103 Uiso 1 1 calc R U . . .
H19C H 0.267730 0.876419 -0.138939 0.103 Uiso 1 1 calc R U . . .
C20 C 0.45073(18) 0.7724(4) 0.0521(2) 0.0798(9) Uani 1 1 d . . . . .
H20A H 0.476223 0.672745 0.084981 0.096 Uiso 1 1 calc R U . . .
H20B H 0.494375 0.821553 0.036845 0.096 Uiso 1 1 calc R U . . .
H20C H 0.437911 0.846910 0.088680 0.096 Uiso 1 1 calc R U . . .
C21 C 0.3808(2) 0.6175(5) -0.0941(2) 0.0952(11) Uani 1 1 d . . . . .
H21A H 0.404038 0.515548 -0.062904 0.114 Uiso 1 1 calc R U . . .
H21B H 0.324809 0.597866 -0.149464 0.114 Uiso 1 1 calc R U . . .
H21C H 0.426152 0.665936 -0.107145 0.114 Uiso 1 1 calc R U . . .


_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
Ni1 O1 1.8365(13) . ?
Ni1 O1 1.8366(13) 3_565 ?
Ni1 N1 1.8516(15) . ?
Ni1 N1 1.8516(15) 3_565 ?
O1 C1 1.317(2) . ?
C1 C2 1.425(3) . ?
C1 C6 1.428(3) . ?
C2 C3 1.379(3) . ?
C2 C14 1.536(3) . ?
C3 C4 1.427(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(3) . ?
C4 C18 1.532(3) . ?
C5 C6 1.419(3) . ?
C5 H5A 0.9300 . ?
C6 N1 1.353(2) . ?
N1 C7 1.423(2) . ?
C7 C8 1.387(3) . ?
C7 C12 1.395(3) . ?
C8 C9 1.384(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.381(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.369(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.395(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.441(3) . ?
C13 N2 1.139(3) . ?
C14 C16 1.527(3) . ?
C14 C17 1.530(3) . ?
C14 C15 1.539(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.519(4) . ?
C18 C21 1.530(4) . ?
C18 C20 1.536(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O1 Ni1 O1 180.0 . 3_565 ?
O1 Ni1 N1 85.13(6) . . ?
O1 Ni1 N1 94.87(6) 3_565 . ?
O1 Ni1 N1 94.87(6) . 3_565 ?
O1 Ni1 N1 85.13(6) 3_565 3_565 ?
N1 Ni1 N1 180.0 . 3_565 ?
C1 O1 Ni1 113.91(12) . . ?
O1 C1 C2 124.18(18) . . ?
O1 C1 C6 115.24(17) . . ?
C2 C1 C6 120.57(17) . . ?
C3 C2 C1 115.37(19) . . ?
C3 C2 C14 123.12(19) . . ?
C1 C2 C14 121.48(18) . . ?
C2 C3 C4 125.31(19) . . ?
C2 C3 H3A 117.3 . . ?
C4 C3 H3A 117.3 . . ?
C5 C4 C3 118.67(18) . . ?
C5 C4 C18 123.0(2) . . ?
C3 C4 C18 118.33(19) . . ?
C4 C5 C6 119.24(19) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
N1 C6 C5 127.28(18) . . ?
N1 C6 C1 111.90(16) . . ?
C5 C6 C1 120.82(18) . . ?
C6 N1 C7 120.60(16) . . ?
C6 N1 Ni1 113.79(13) . . ?
C7 N1 Ni1 125.55(13) . . ?
C8 C7 C12 119.10(18) . . ?
C8 C7 N1 121.61(18) . . ?
C12 C7 N1 119.24(17) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C7 C12 C11 119.54(19) . . ?
C7 C12 C13 119.38(18) . . ?
C11 C12 C13 121.08(19) . . ?
N2 C13 C12 179.9(4) . . ?
C16 C14 C17 109.3(2) . . ?
C16 C14 C2 108.09(19) . . ?
C17 C14 C2 111.49(19) . . ?
C16 C14 C15 108.14(19) . . ?
C17 C14 C15 108.0(2) . . ?
C2 C14 C15 111.69(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C21 109.8(2) . . ?
C19 C18 C4 112.37(19) . . ?
C21 C18 C4 108.1(2) . . ?
C19 C18 C20 107.0(2) . . ?
C21 C18 C20 109.8(2) . . ?
C4 C18 C20 109.8(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
N1 Ni1 O1 C1 0.92(14) . . . . ?
N1 Ni1 O1 C1 -179.08(14) 3_565 . . . ?
Ni1 O1 C1 C2 -178.96(15) . . . . ?
Ni1 O1 C1 C6 -0.2(2) . . . . ?
O1 C1 C2 C3 179.02(19) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
O1 C1 C2 C14 -3.1(3) . . . . ?
C6 C1 C2 C14 178.12(19) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C14 C2 C3 C4 -176.8(2) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C2 C3 C4 C18 179.9(2) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C18 C4 C5 C6 179.0(2) . . . . ?
C4 C5 C6 N1 -178.0(2) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
O1 C1 C6 N1 -1.1(3) . . . . ?
C2 C1 C6 N1 177.79(17) . . . . ?
O1 C1 C6 C5 179.97(17) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C5 C6 N1 C7 -1.9(3) . . . . ?
C1 C6 N1 C7 179.18(16) . . . . ?
C5 C6 N1 Ni1 -179.34(16) . . . . ?
C1 C6 N1 Ni1 1.8(2) . . . . ?
O1 Ni1 N1 C6 -1.52(14) . . . . ?
O1 Ni1 N1 C6 178.47(14) 3_565 . . . ?
O1 Ni1 N1 C7 -178.79(16) . . . . ?
O1 Ni1 N1 C7 1.21(16) 3_565 . . . ?
C6 N1 C7 C8 -68.7(2) . . . . ?
Ni1 N1 C7 C8 108.40(19) . . . . ?
C6 N1 C7 C12 114.0(2) . . . . ?
Ni1 N1 C7 C12 -68.9(2) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
N1 C7 C8 C9 -176.91(19) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
N1 C7 C12 C11 177.43(18) . . . . ?
C8 C7 C12 C13 179.59(18) . . . . ?
N1 C7 C12 C13 -3.1(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C10 C11 C12 C13 179.7(2) . . . . ?
C3 C2 C14 C16 111.0(2) . . . . ?
C1 C2 C14 C16 -66.6(3) . . . . ?
C3 C2 C14 C17 -128.8(2) . . . . ?
C1 C2 C14 C17 53.5(3) . . . . ?
C3 C2 C14 C15 -7.8(3) . . . . ?
C1 C2 C14 C15 174.5(2) . . . . ?
C5 C4 C18 C19 11.2(3) . . . . ?
C3 C4 C18 C19 -170.3(2) . . . . ?
C5 C4 C18 C21 -110.2(3) . . . . ?
C3 C4 C18 C21 68.4(3) . . . . ?
C5 C4 C18 C20 130.1(2) . . . . ?
C3 C4 C18 C20 -51.3(3) . . . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
