# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_General

_publ_contact_author_name        'Shigehisa Akine'
_publ_contact_author_address     
;
Kakuma-machi, Kanazawa 920-1192, Japan
;
_publ_contact_author_email       akine@se.kanazawa-u.ac.jp
_publ_contact_author_fax         +81-76-264-5742
_publ_contact_author_phone       +81-76-264-5701



_publ_requested_journal          test
_publ_section_title              Title
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'FIRST AUTHORS NAME' 'FIRST AUTHORS FOOTNOTES' 'FIRST AUTHORS ADDRESS'



_publ_section_synopsis           Synopsis
_publ_section_abstract           Abstract
_publ_section_comment            text
_publ_section_acknowledgements   acknowledgement
_publ_section_references         references
_publ_section_figure_captions    captions
_publ_section_exptl_prep         'preparation details'
_publ_section_exptl_refinement   
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;




data_koba001
_database_code_depnum_ccdc_archive 'CCDC 1541501'
_audit_update_record             
;
2017-03-31 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        LNi2
_chemical_name_common            '[LNi2]_2CHCl3'
_chemical_melting_point          ?
_chemical_formula_moiety         C46H34Cl6N4Ni2O8
_chemical_formula_sum            'C46 H34 Cl6 N4 Ni2 O8'
_chemical_formula_weight         1100.89

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'
Ni Ni 0.3393 1.1124 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.672(4)
_cell_length_b                   7.4623(10)
_cell_length_c                   21.658(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4310.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    13621
_cell_measurement_theta_min      2.423
_cell_measurement_theta_max      24.994

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.308
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro focus sealed tube'
_diffrn_radiation_monochromator  'multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            13621
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_av_R_equivalents  0.1881
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2001
_reflns_number_gt                1157
_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       
'Bruker Instrument Service V4.2.2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'APEX2 v2014.9 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXD (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_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)+(0.0299P)²+37.1099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2001
_refine_ls_number_parameters     298
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.099
_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 -0.00837(18) 0.32567(19) 0.04075(6) 0.0194(10) Uani 0.5 1 d . U P A -1
C1 C 0.1135(5) 0.306(3) 0.0397(8) 0.031(4) Uani 0.5 1 d D U P A -1
C2 C 0.0888(6) 0.403(4) 0.0879(9) 0.021(3) Uani 0.5 1 d D U P A -1
C3 C 0.1203(5) 0.489(3) 0.1327(7) 0.023(3) Uani 0.5 1 d D U P A -1
C4 C 0.1716(5) 0.482(4) 0.1282(9) 0.034(4) Uani 0.5 1 d D U P A -1
H1 H 0.1916 0.5386 0.1589 0.040 Uiso 0.5 1 calc R U P A -1
C5 C 0.1954(6) 0.392(3) 0.0779(8) 0.047(4) Uani 0.5 1 d D U P A -1
H2 H 0.2308 0.3949 0.0729 0.057 Uiso 0.5 1 calc R U P A -1
C6 C 0.1655(6) 0.301(3) 0.0373(8) 0.046(4) Uani 0.5 1 d D U P A -1
H3 H 0.1810 0.2310 0.0060 0.055 Uiso 0.5 1 calc R U P A -1
C7 C 0.0849(6) 0.224(3) -0.0083(8) 0.028(3) Uani 0.5 1 d D U P A -1
H4 H 0.1029 0.1614 -0.0394 0.033 Uiso 0.5 1 calc R U P A -1
N1 N 0.0369(5) 0.227(2) -0.0132(6) 0.022(3) Uani 0.5 1 d D U P A -1
C8 C 0.0138(5) 0.146(2) -0.0659(5) 0.019(3) Uani 0.5 1 d D U P A -1
C9 C 0.0395(6) 0.063(2) -0.1154(6) 0.021(3) Uani 0.5 1 d D U P A -1
H5 H 0.0751 0.0578 -0.1163 0.026 Uiso 0.5 1 calc R U P A -1
C10 C 0.0108(6) -0.010(2) -0.1627(6) 0.023(5) Uani 0.5 1 d D U P . .
H6 H 0.0277 -0.0634 -0.1967 0.027 Uiso 0.5 1 calc R U P A .
O1 O 0.0406(4) 0.423(5) 0.0919(12) 0.020(3) Uani 0.5 1 d D U P A -1
O2 O 0.1008(5) 0.6102(18) 0.1752(5) 0.026(3) Uani 0.5 1 d D U P A -1
C11 C 0.0606(4) 0.5587(18) 0.2161(5) 0.020(2) Uani 0.5 1 d D U P A -1
H7 H 0.0361 0.4846 0.1932 0.024 Uiso 0.5 1 calc R U P A -1
H8 H 0.0430 0.6676 0.2308 0.024 Uiso 0.5 1 calc R U P A -1
C12 C 0.1299(5) 0.315(3) 0.4498(8) 0.026(3) Uani 0.5 1 d D U P A -1
C13 C 0.1021(5) 0.409(3) 0.4034(8) 0.020(3) Uani 0.5 1 d D U P A -1
C14 C 0.1321(5) 0.494(3) 0.3563(7) 0.024(3) Uani 0.5 1 d D U P A -1
C15 C 0.1828(5) 0.485(3) 0.3551(9) 0.033(4) Uani 0.5 1 d D U P A -1
H9 H 0.2008 0.5483 0.3240 0.039 Uiso 0.5 1 calc R U P A -1
C16 C 0.2094(6) 0.383(3) 0.3999(8) 0.047(4) Uani 0.5 1 d D U P A -1
H10 H 0.2448 0.3705 0.3978 0.057 Uiso 0.5 1 calc R U P A -1
C17 C 0.1824(5) 0.305(3) 0.4457(8) 0.043(4) Uani 0.5 1 d D U P A -1
H11 H 0.2000 0.2405 0.4767 0.051 Uiso 0.5 1 calc R U P A -1
C18 C 0.1055(5) 0.239(3) 0.5015(8) 0.024(3) Uani 0.5 1 d D U P A -1
H12 H 0.1263 0.1871 0.5324 0.029 Uiso 0.5 1 calc R U P A -1
N2 N 0.0577(5) 0.233(3) 0.5110(6) 0.017(3) Uani 0.5 1 d D U P A -1
C19 C 0.0374(5) 0.150(2) 0.5651(6) 0.017(3) Uani 0.5 1 d D U P A -1
C20 C 0.0662(6) 0.080(2) 0.6142(6) 0.022(3) Uani 0.5 1 d D U P A -1
H13 H 0.1018 0.0874 0.6144 0.026 Uiso 0.5 1 calc R U P A -1
C21 C 0.0401(5) -0.002(2) 0.6622(6) 0.023(3) Uani 0.5 1 d D U P . .
H14 H 0.0584 -0.0531 0.6955 0.028 Uiso 0.5 1 calc R U P A .
O3 O 0.0536(4) 0.421(5) 0.4033(12) 0.024(3) Uani 0.5 1 d D U P A -1
O4 O 0.1086(5) 0.5796(18) 0.3079(5) 0.029(3) Uani 0.5 1 d D U P A -1
C22 C 0.0797(5) 0.4547(17) 0.2707(5) 0.022(3) Uani 0.5 1 d D U P A -1
H15 H 0.0513 0.4056 0.2949 0.026 Uiso 0.5 1 calc R U P A -1
H16 H 0.1011 0.3541 0.2569 0.026 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.23635(11) 0.8000(4) 0.23317(15) 0.0353(13) Uani 0.5 1 d . U P B -1
Cl2 Cl 0.1710(2) 1.0403(7) 0.2978(3) 0.0571(16) Uani 0.5 1 d . U P B -1
Cl3 Cl 0.1700(2) 1.0272(8) 0.1646(3) 0.0613(17) Uani 0.5 1 d . U P B -1
C23 C 0.1770(4) 0.9044(15) 0.2323(6) 0.031(2) Uani 0.5 1 d . U P B -1
H17 H 0.1505 0.8096 0.2336 0.037 Uiso 0.5 1 calc R U P B -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.834(12) . ?
Ni1 O1 1.861(12) . ?
C1 C6 1.389(16) . ?
C1 C7 1.427(16) . ?
C1 C2 1.431(13) . ?
C2 O1 1.298(13) . ?
C2 C3 1.438(14) . ?
C3 C4 1.373(14) . ?
C3 O2 1.388(12) . ?
C4 C5 1.431(15) . ?
C4 H1 0.9500 . ?
C5 C6 1.368(17) . ?
C5 H2 0.9500 . ?
C6 H3 0.9500 . ?
C7 N1 1.284(15) . ?
C7 H4 0.9500 . ?
N1 C8 1.432(12) . ?
C8 C9 1.415(13) . ?
C9 C10 1.391(15) . ?
C9 H5 0.9500 . ?
C10 C10 0.57(3) 11 ?
C10 H6 0.9500 . ?
O2 C11 1.444(13) . ?
C11 C22 1.503(14) . ?
C11 H7 0.9900 . ?
C11 H8 0.9900 . ?
C12 C17 1.405(16) . ?
C12 C18 1.415(15) . ?
C12 C13 1.432(13) . ?
C13 O3 1.297(12) . ?
C13 C14 1.443(14) . ?
C14 C15 1.355(14) . ?
C14 O4 1.379(12) . ?
C15 C16 1.423(15) . ?
C15 H9 0.9500 . ?
C16 C17 1.357(17) . ?
C16 H10 0.9500 . ?
C17 H11 0.9500 . ?
C18 N2 1.292(14) . ?
C18 H12 0.9500 . ?
N2 C19 1.431(13) . ?
C19 C20 1.413(14) . ?
C20 C21 1.391(15) . ?
C20 H13 0.9500 . ?
C21 C10 1.36(3) 4 ?
C21 H14 0.9500 . ?
O4 C22 1.453(13) . ?
C22 H15 0.9900 . ?
C22 H16 0.9900 . ?
Cl1 C23 1.765(12) . ?
Cl2 C23 1.752(13) . ?
Cl3 C23 1.739(13) . ?
C23 H17 1.0000 . ?

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
N1 Ni1 O1 94.3(6) . . ?
C6 C1 C7 119.7(12) . . ?
C6 C1 C2 120.0(12) . . ?
C7 C1 C2 120.2(12) . . ?
O1 C2 C1 124.3(11) . . ?
O1 C2 C3 118.7(10) . . ?
C1 C2 C3 116.9(11) . . ?
C4 C3 O2 116.5(12) . . ?
C4 C3 C2 121.1(11) . . ?
O2 C3 C2 121.4(11) . . ?
C3 C4 C5 121.0(13) . . ?
C3 C4 H1 119.5 . . ?
C5 C4 H1 119.5 . . ?
C6 C5 C4 117.7(13) . . ?
C6 C5 H2 121.2 . . ?
C4 C5 H2 121.2 . . ?
C5 C6 C1 123.1(13) . . ?
C5 C6 H3 118.5 . . ?
C1 C6 H3 118.5 . . ?
N1 C7 C1 125.8(12) . . ?
N1 C7 H4 117.1 . . ?
C1 C7 H4 117.1 . . ?
C7 N1 C8 119.1(11) . . ?
C7 N1 Ni1 127.7(9) . . ?
C8 N1 Ni1 113.2(9) . . ?
C9 C8 N1 125.5(12) . . ?
C10 C9 C8 117.6(13) . . ?
C10 C9 H5 121.2 . . ?
C8 C9 H5 121.2 . . ?
C10 C10 C9 123.4(8) 11 . ?
C10 C10 H6 118.3 11 . ?
C9 C10 H6 118.3 . . ?
C2 O1 Ni1 127.6(9) . . ?
C3 O2 C11 120.8(12) . . ?
O2 C11 C22 111.6(10) . . ?
O2 C11 H7 109.3 . . ?
C22 C11 H7 109.3 . . ?
O2 C11 H8 109.3 . . ?
C22 C11 H8 109.3 . . ?
H7 C11 H8 108.0 . . ?
C17 C12 C18 119.3(11) . . ?
C17 C12 C13 119.8(11) . . ?
C18 C12 C13 120.8(12) . . ?
O3 C13 C12 123.6(11) . . ?
O3 C13 C14 121.3(10) . . ?
C12 C13 C14 115.1(10) . . ?
C15 C14 O4 117.4(11) . . ?
C15 C14 C13 123.1(11) . . ?
O4 C14 C13 119.4(10) . . ?
C14 C15 C16 120.6(12) . . ?
C14 C15 H9 119.7 . . ?
C16 C15 H9 119.7 . . ?
C17 C16 C15 117.7(13) . . ?
C17 C16 H10 121.2 . . ?
C15 C16 H10 121.2 . . ?
C16 C17 C12 123.5(12) . . ?
C16 C17 H11 118.3 . . ?
C12 C17 H11 118.3 . . ?
N2 C18 C12 126.5(12) . . ?
N2 C18 H12 116.8 . . ?
C12 C18 H12 116.8 . . ?
C18 N2 C19 121.2(11) . . ?
C20 C19 N2 124.9(12) . . ?
C21 C20 C19 116.9(13) . . ?
C21 C20 H13 121.5 . . ?
C19 C20 H13 121.5 . . ?
C10 C21 C20 121.7(13) 4 . ?
C10 C21 H14 119.1 4 . ?
C20 C21 H14 119.1 . . ?
C14 O4 C22 111.3(12) . . ?
O4 C22 C11 106.6(10) . . ?
O4 C22 H15 110.4 . . ?
C11 C22 H15 110.4 . . ?
O4 C22 H16 110.4 . . ?
C11 C22 H16 110.4 . . ?
H15 C22 H16 108.6 . . ?
Cl3 C23 Cl2 111.6(7) . . ?
Cl3 C23 Cl1 109.8(7) . . ?
Cl2 C23 Cl1 109.2(7) . . ?
Cl3 C23 H17 108.7 . . ?
Cl2 C23 H17 108.7 . . ?
Cl1 C23 H17 108.7 . . ?

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
C6 C1 C2 O1 176(3) . . . . ?
C7 C1 C2 O1 0(5) . . . . ?
C6 C1 C2 C3 -1(4) . . . . ?
C7 C1 C2 C3 -177(2) . . . . ?
O1 C2 C3 C4 -175(3) . . . . ?
C1 C2 C3 C4 2(4) . . . . ?
O1 C2 C3 O2 -8(4) . . . . ?
C1 C2 C3 O2 169(2) . . . . ?
O2 C3 C4 C5 -167(2) . . . . ?
C2 C3 C4 C5 1(4) . . . . ?
C3 C4 C5 C6 -5(4) . . . . ?
C4 C5 C6 C1 6(4) . . . . ?
C7 C1 C6 C5 173(2) . . . . ?
C2 C1 C6 C5 -3(4) . . . . ?
C6 C1 C7 N1 -176(2) . . . . ?
C2 C1 C7 N1 0(4) . . . . ?
C1 C7 N1 C8 177(2) . . . . ?
C1 C7 N1 Ni1 -3(4) . . . . ?
O1 Ni1 N1 C7 5(2) . . . . ?
O1 Ni1 N1 C8 -174.9(17) . . . . ?
C7 N1 C8 C9 -1(3) . . . . ?
Ni1 N1 C8 C9 178.7(14) . . . . ?
N1 C8 C9 C10 179.2(17) . . . . ?
C8 C9 C10 C10 -1.8(19) . . . 11 ?
C1 C2 O1 Ni1 4(6) . . . . ?
C3 C2 O1 Ni1 -180(2) . . . . ?
N1 Ni1 O1 C2 -5(4) . . . . ?
C4 C3 O2 C11 -135.3(19) . . . . ?
C2 C3 O2 C11 56(3) . . . . ?
C3 O2 C11 C22 80.6(15) . . . . ?
C17 C12 C13 O3 179(3) . . . . ?
C18 C12 C13 O3 -5(5) . . . . ?
C17 C12 C13 C14 -2(4) . . . . ?
C18 C12 C13 C14 174(2) . . . . ?
O3 C13 C14 C15 179(3) . . . . ?
C12 C13 C14 C15 0(4) . . . . ?
O3 C13 C14 O4 -4(4) . . . . ?
C12 C13 C14 O4 177(2) . . . . ?
O4 C14 C15 C16 -174(2) . . . . ?
C13 C14 C15 C16 3(4) . . . . ?
C14 C15 C16 C17 -4(4) . . . . ?
C15 C16 C17 C12 2(4) . . . . ?
C18 C12 C17 C16 -176(2) . . . . ?
C13 C12 C17 C16 1(4) . . . . ?
C17 C12 C18 N2 -178(2) . . . . ?
C13 C12 C18 N2 5(4) . . . . ?
C12 C18 N2 C19 179(2) . . . . ?
C18 N2 C19 C20 5(3) . . . . ?
N2 C19 C20 C21 -177.8(18) . . . . ?
C19 C20 C21 C10 -1(3) . . . 4 ?
C15 C14 O4 C22 113(2) . . . . ?
C13 C14 O4 C22 -64(2) . . . . ?
C14 O4 C22 C11 -174.1(11) . . . . ?
O2 C11 C22 O4 68.3(12) . . . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.097



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/MeOH'
