# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
#TrackingRef '- Raisanen et al_revised cif file.txt'

# 1. SUBMISSION DETAILS

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author             
;
Timo Repo
Department of Chemistry, P.O.BOX 55
FI-00014 University of Helsinki
Finland
;
_publ_contact_author_phone       ?
_publ_contact_author_fax         '+358 9 191 50198'
_publ_contact_author_email       timo.repo@helsinki.fi
_publ_requested_coeditor_name    ?

_publ_section_title              
;
Two- and three-dimensional
packing diagrams of M(salophen) complexes

;

_publ_contact_letter             
;
Please consider this CIF submission as an X-ray deposition file of
compounds coded sir2, mrmb2 and c2c.
;

#=============================================================================

# 3. TITLE AND AUTHOR LIST

loop_
_publ_author_name
_publ_author_address

M.Raisanen
; University of Helsinki
Department of Chemistry
Laboratory of Inorganic Chemistry
FIN-00014 Helsinki
Finland
;
'Martin Nieger'
; University of Helsinki
Department of Chemistry
Laboratory of Inorganic Chemistry
FIN-00014 Helsinki
Finland
;
'Alexandra M. Z. Slawin'
; University of St. Andrews
School of Chemistry
St. Andrews KY16 9ST
United Kingdom
;
M.Leskela
; University of Helsinki
Department of Chemistry
Laboratory of Inorganic Chemistry
FIN-00014 Helsinki
Finland
;
'Timo Repo'
; University of Helsinki
Department of Chemistry
Laboratory of Inorganic Chemistry
FIN-00014 Helsinki
Finland
;

#=============================================================================

# 4. TEXT

_publ_section_abstract           
;

;
_publ_section_comment            
;

;
_publ_section_exptl_prep         
;

;
_publ_section_exptl_refinement   
;

;
_publ_section_references         
;

Blessing, R.H. MULABS in PLATON. Acta Cryst. (1995) A51, 33-38.

Burla, M.C., Camalli, M., Carrozzini, G.L., Cascarano, G., Giacovazzo, C.,
Polidori, G., Spagna, R. SIR2002: the program.
J. Appl. Cryst. (2003) 36, 1103.

Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

Kottke, T. & Stalke, D. (1993). J. Appl. Crystallogr. 26, 615-619.

Nonius, COLLECT, Nonius BV, Delft, The Netherlands, 2002.

Rigaku (2007). CrystalClear. Rigaku Corporation, Tokyo, Japan.

Sheldrick, G.M. (1990). SHELXTL/PC. Version 4.1. Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G.M. (1997). SHELX97. Program for the Solution and
Refinement of Crystal Structures. University of G\"ottingen, Germany.

Sheldrick, G. M., SADABS, University of G\"ottingen, Germany, 1996

;
_publ_section_figure_captions    
;

;
_publ_section_acknowledgements   
;

;
_publ_contact_author_name        'Timo Repo'

#==========================================================================END

#=============================================================================

data_c2c
_database_code_depnum_ccdc_archive 'CCDC 611868'
#TrackingRef '- Raisanen et al_revised cif file.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
N,N'-ethylene-bis(4-octyloxysalicylideneiminato)copper(II)
;
_chemical_name_common            
N,N'-ethylene-bis(4-octyloxysalicylideneiminato)copper(ii)
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Cu N2 O4'
_chemical_formula_sum            'C32 H46 Cu N2 O4'
_chemical_formula_weight         586.25

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   43.444(8)
_cell_length_b                   7.254(2)
_cell_length_c                   9.702(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.54(2)
_cell_angle_gamma                90.00
_cell_volume                     3054.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3505
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22197
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3505
_reflns_number_gt                2852
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'DirAx (Duisenberg, 1992)'
_computing_data_reduction        'EVAL (Nonius, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0363P)^2^+3.9813P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3505
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.040
_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
Cu1 Cu 0.0000 0.02637(4) 0.7500 0.01674(12) Uani 1 2 d S . .
O1 O 0.02754(3) 0.20776(18) 0.68099(14) 0.0190(3) Uani 1 1 d . . .
N1 N 0.01580(4) -0.1720(2) 0.63819(17) 0.0175(4) Uani 1 1 d . . .
O3 O 0.11277(4) 0.4422(2) 0.43867(16) 0.0286(4) Uani 1 1 d . . .
C13 C 0.04866(5) 0.1788(3) 0.59042(19) 0.0167(4) Uani 1 1 d . . .
C11 C 0.07307(5) 0.0079(3) 0.4065(2) 0.0220(5) Uani 1 1 d . . .
H11 H 0.0743 -0.0998 0.3513 0.026 Uiso 1 1 calc R . .
C12 C 0.05143(5) 0.0128(3) 0.5122(2) 0.0177(4) Uani 1 1 d . . .
C14 C 0.07035(5) 0.3223(3) 0.5698(2) 0.0194(4) Uani 1 1 d . . .
H14 H 0.0704 0.4283 0.6273 0.023 Uiso 1 1 calc R . .
C15 C 0.03492(5) -0.1544(3) 0.5413(2) 0.0180(4) Uani 1 1 d . . .
H15 H 0.0384 -0.2588 0.4850 0.022 Uiso 1 1 calc R . .
C9 C 0.09147(5) 0.3093(3) 0.4664(2) 0.0214(4) Uani 1 1 d . . .
C1 C 0.11698(5) 0.5927(3) 0.5346(2) 0.0256(5) Uani 1 1 d . . .
H1A H 0.1236 0.5453 0.6269 0.031 Uiso 1 1 calc R . .
H1B H 0.0974 0.6606 0.5429 0.031 Uiso 1 1 calc R . .
C4 C 0.17247(5) 1.0148(3) 0.5275(2) 0.0281(5) Uani 1 1 d . . .
H4A H 0.1919 0.9484 0.5116 0.034 Uiso 1 1 calc R . .
H4B H 0.1648 1.0671 0.4383 0.034 Uiso 1 1 calc R . .
C16 C 0.00181(5) -0.3507(3) 0.6716(2) 0.0202(4) Uani 1 1 d . . .
H16A H 0.0153 -0.4535 0.6445 0.024 Uiso 1 1 calc R . .
H16B H -0.0185 -0.3645 0.6223 0.024 Uiso 1 1 calc R . .
C3 C 0.14874(5) 0.8785(3) 0.5792(2) 0.0268(5) Uani 1 1 d . . .
H3A H 0.1565 0.8272 0.6686 0.032 Uiso 1 1 calc R . .
H3B H 0.1294 0.9460 0.5956 0.032 Uiso 1 1 calc R . .
C5 C 0.17905(5) 1.1715(3) 0.6295(2) 0.0292(5) Uani 1 1 d . . .
H5A H 0.1596 1.2384 0.6435 0.035 Uiso 1 1 calc R . .
H5B H 0.1860 1.1177 0.7193 0.035 Uiso 1 1 calc R . .
C2 C 0.14140(5) 0.7192(3) 0.4800(2) 0.0267(5) Uani 1 1 d . . .
H2A H 0.1341 0.7693 0.3894 0.032 Uiso 1 1 calc R . .
H2B H 0.1604 0.6476 0.4661 0.032 Uiso 1 1 calc R . .
C10 C 0.09218(5) 0.1526(3) 0.3814(2) 0.0248(5) Uani 1 1 d . . .
H10 H 0.1058 0.1473 0.3075 0.030 Uiso 1 1 calc R . .
C7 C 0.20850(6) 1.4649(3) 0.6893(3) 0.0366(6) Uani 1 1 d . . .
H7A H 0.2150 1.4113 0.7799 0.044 Uiso 1 1 calc R . .
H7B H 0.1888 1.5311 0.7006 0.044 Uiso 1 1 calc R . .
C6 C 0.20314(6) 1.3093(3) 0.5855(2) 0.0313(5) Uani 1 1 d . . .
H6A H 0.1964 1.3627 0.4952 0.038 Uiso 1 1 calc R . .
H6B H 0.2228 1.2438 0.5735 0.038 Uiso 1 1 calc R . .
C8 C 0.23295(8) 1.6027(4) 0.6463(3) 0.0593(9) Uani 1 1 d . . .
H8A H 0.2529 1.5401 0.6424 0.089 Uiso 1 1 calc R . .
H8B H 0.2346 1.7031 0.7138 0.089 Uiso 1 1 calc R . .
H8C H 0.2271 1.6531 0.5552 0.089 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0210(2) 0.01015(18) 0.01935(19) 0.000 0.00395(14) 0.000
O1 0.0213(8) 0.0123(7) 0.0240(7) -0.0002(6) 0.0081(6) 0.0004(5)
N1 0.0212(9) 0.0117(8) 0.0193(9) -0.0008(6) -0.0011(7) 0.0013(7)
O3 0.0290(9) 0.0282(9) 0.0295(8) -0.0030(7) 0.0130(7) -0.0098(7)
C13 0.0172(10) 0.0165(10) 0.0166(10) 0.0043(7) 0.0017(8) 0.0049(8)
C11 0.0230(11) 0.0270(12) 0.0161(10) -0.0044(8) 0.0003(8) 0.0029(9)
C12 0.0178(10) 0.0184(11) 0.0167(9) -0.0012(8) -0.0013(7) 0.0026(8)
C14 0.0228(11) 0.0161(10) 0.0193(10) 0.0013(8) 0.0028(8) 0.0001(8)
C15 0.0196(11) 0.0162(10) 0.0177(10) -0.0032(7) -0.0041(8) 0.0057(8)
C9 0.0197(11) 0.0239(11) 0.0208(10) 0.0031(8) 0.0018(8) -0.0020(8)
C1 0.0261(12) 0.0246(12) 0.0265(11) 0.0002(9) 0.0066(9) -0.0038(9)
C4 0.0273(12) 0.0289(13) 0.0289(12) -0.0006(9) 0.0103(9) -0.0054(9)
C16 0.0255(11) 0.0108(10) 0.0242(11) -0.0028(8) -0.0013(9) -0.0003(8)
C3 0.0277(12) 0.0283(12) 0.0249(11) 0.0028(9) 0.0070(9) -0.0043(10)
C5 0.0309(13) 0.0298(13) 0.0272(12) -0.0020(9) 0.0060(10) -0.0037(10)
C2 0.0253(12) 0.0259(12) 0.0296(12) -0.0005(9) 0.0096(10) -0.0042(9)
C10 0.0246(12) 0.0312(13) 0.0191(11) -0.0010(9) 0.0064(9) 0.0013(9)
C7 0.0392(15) 0.0300(13) 0.0401(14) -0.0043(11) -0.0041(11) -0.0041(11)
C6 0.0365(14) 0.0278(13) 0.0297(12) 0.0013(10) 0.0024(10) -0.0068(10)
C8 0.066(2) 0.0423(18) 0.068(2) 0.0008(15) -0.0073(17) -0.0235(16)

_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
Cu1 O1 1.9188(14) . ?
Cu1 O1 1.9188(14) 2_556 ?
Cu1 N1 1.9456(16) . ?
Cu1 N1 1.9456(16) 2_556 ?
O1 C13 1.315(2) . ?
N1 C15 1.288(3) . ?
N1 C16 1.474(2) . ?
O3 C9 1.371(2) . ?
O3 C1 1.441(3) . ?
C13 C14 1.424(3) . ?
C13 C12 1.431(3) . ?
C11 C10 1.366(3) . ?
C11 C12 1.422(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.444(3) . ?
C14 C9 1.393(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C9 C10 1.405(3) . ?
C1 C2 1.516(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 C5 1.525(3) . ?
C4 C3 1.529(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C16 C16 1.537(4) 2_556 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C3 C2 1.528(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.522(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 H10 0.9500 . ?
C7 C6 1.524(3) . ?
C7 C8 1.530(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 Cu1 O1 93.41(8) . 2_556 ?
O1 Cu1 N1 94.12(7) . . ?
O1 Cu1 N1 160.50(6) 2_556 . ?
O1 Cu1 N1 160.50(6) . 2_556 ?
O1 Cu1 N1 94.12(7) 2_556 2_556 ?
N1 Cu1 N1 84.59(10) . 2_556 ?
C13 O1 Cu1 126.02(12) . . ?
C15 N1 C16 122.22(16) . . ?
C15 N1 Cu1 126.05(14) . . ?
C16 N1 Cu1 111.65(12) . . ?
C9 O3 C1 118.26(16) . . ?
O1 C13 C14 117.58(17) . . ?
O1 C13 C12 124.48(18) . . ?
C14 C13 C12 117.94(18) . . ?
C10 C11 C12 122.37(19) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 118.51(18) . . ?
C11 C12 C15 118.04(17) . . ?
C13 C12 C15 123.30(18) . . ?
C9 C14 C13 120.87(19) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N1 C15 C12 124.62(18) . . ?
N1 C15 H15 117.7 . . ?
C12 C15 H15 117.7 . . ?
O3 C9 C14 124.44(18) . . ?
O3 C9 C10 114.93(18) . . ?
C14 C9 C10 120.63(19) . . ?
O3 C1 C2 107.67(17) . . ?
O3 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O3 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C5 C4 C3 112.27(18) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N1 C16 C16 106.19(12) . 2_556 ?
N1 C16 H16A 110.5 . . ?
C16 C16 H16A 110.5 2_556 . ?
N1 C16 H16B 110.5 . . ?
C16 C16 H16B 110.5 2_556 . ?
H16A C16 H16B 108.7 . . ?
C2 C3 C4 114.06(18) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C6 C5 C4 114.77(18) . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C1 C2 C3 111.56(17) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C11 C10 C9 119.19(19) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C6 C7 C8 113.0(2) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C5 C6 C7 112.8(2) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
O1 Cu1 O1 C13 -162.91(18) 2_556 . . . ?
N1 Cu1 O1 C13 -0.91(16) . . . . ?
N1 Cu1 O1 C13 84.5(2) 2_556 . . . ?
O1 Cu1 N1 C15 -8.74(17) . . . . ?
O1 Cu1 N1 C15 103.7(2) 2_556 . . . ?
N1 Cu1 N1 C15 -169.2(2) 2_556 . . . ?
O1 Cu1 N1 C16 174.57(13) . . . . ?
O1 Cu1 N1 C16 -73.0(2) 2_556 . . . ?
N1 Cu1 N1 C16 14.10(10) 2_556 . . . ?
Cu1 O1 C13 C14 -169.40(13) . . . . ?
Cu1 O1 C13 C12 10.1(3) . . . . ?
C10 C11 C12 C13 3.0(3) . . . . ?
C10 C11 C12 C15 -172.76(19) . . . . ?
O1 C13 C12 C11 172.87(18) . . . . ?
C14 C13 C12 C11 -7.6(3) . . . . ?
O1 C13 C12 C15 -11.6(3) . . . . ?
C14 C13 C12 C15 167.95(18) . . . . ?
O1 C13 C14 C9 -173.71(18) . . . . ?
C12 C13 C14 C9 6.7(3) . . . . ?
C16 N1 C15 C12 -174.13(18) . . . . ?
Cu1 N1 C15 C12 9.5(3) . . . . ?
C11 C12 C15 N1 176.57(19) . . . . ?
C13 C12 C15 N1 1.0(3) . . . . ?
C1 O3 C9 C14 9.8(3) . . . . ?
C1 O3 C9 C10 -170.03(19) . . . . ?
C13 C14 C9 O3 179.09(19) . . . . ?
C13 C14 C9 C10 -1.0(3) . . . . ?
C9 O3 C1 C2 -179.68(18) . . . . ?
C15 N1 C16 C16 145.8(2) . . . 2_556 ?
Cu1 N1 C16 C16 -37.4(2) . . . 2_556 ?
C5 C4 C3 C2 179.9(2) . . . . ?
C3 C4 C5 C6 178.5(2) . . . . ?
O3 C1 C2 C3 -176.97(18) . . . . ?
C4 C3 C2 C1 -178.06(19) . . . . ?
C12 C11 C10 C9 2.7(3) . . . . ?
O3 C9 C10 C11 176.10(19) . . . . ?
C14 C9 C10 C11 -3.8(3) . . . . ?
C4 C5 C6 C7 179.0(2) . . . . ?
C8 C7 C6 C5 179.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.069

#==========================================================================END

#=============================================================================
data_sir2
_database_code_depnum_ccdc_archive 'CCDC 718882'
#TrackingRef '- Raisanen et al_revised cif file.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
N,N'-(o-phenylene)bis(4-hexyloxysalicylideneiminato)copper(II)
dichloromethane solvate
;
_chemical_name_common            
;
N,N'-(o-phenylene)bis(4-
hexyloxysalicylideneiminato)copper(ii) dichloromethane solvate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 Cu N2 O4, C1 H2 Cl2'
_chemical_formula_sum            'C33 H40 Cl2 Cu N2 O4'
_chemical_formula_weight         663.11

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'
Cu Cu 0.3201 1.2651 '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'

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

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

_cell_length_a                   19.521(2)
_cell_length_b                   14.028(2)
_cell_length_c                   12.066(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.20(2)
_cell_angle_gamma                90.00
_cell_volume                     3261.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7320
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
Small needle crystal likely caused absorption effects and probably
additional disalignment, which led to poor R(int). Additionally
the crystal is also weak scattering.

Space group determination carefully checked by looking
at systematic absences.

Crystal is not twin.
;

_diffrn_ambient_temperature      123(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  KappaCCD
_diffrn_measurement_method       'omega & phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37445
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_av_sigmaI/netI    0.1892
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7320
_reflns_number_gt                3405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'DirAx (Duisenberg, 1992)'
_computing_data_reduction        'EVAL (Nonius, 2002)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1105P)^2^+7.7505P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7320
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2237
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.2613
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73806(4) 0.26264(5) 0.26951(6) 0.0185(3) Uani 1 1 d . . .
Cl1 Cl 0.77220(14) -0.10354(16) 0.15831(18) 0.0563(7) Uani 1 1 d . . .
O1 O 0.7841(3) 0.1721(3) 0.1860(3) 0.0230(11) Uani 1 1 d . . .
N1 N 0.7714(3) 0.3740(4) 0.1957(4) 0.0186(12) Uani 1 1 d . . .
C1 C 0.9888(5) -0.4649(5) -0.1839(6) 0.048(2) Uani 1 1 d . . .
H1A H 0.9895 -0.5283 -0.1498 0.072 Uiso 1 1 calc R . .
H1B H 1.0351 -0.4493 -0.1998 0.072 Uiso 1 1 calc R . .
H1C H 0.9555 -0.4642 -0.2539 0.072 Uiso 1 1 calc R . .
Cl2 Cl 0.76302(14) -0.10973(15) 0.39689(18) 0.0541(7) Uani 1 1 d . . .
O2 O 0.6937(2) 0.1569(3) 0.3337(3) 0.0216(11) Uani 1 1 d . . .
N2 N 0.6996(3) 0.3585(3) 0.3603(4) 0.0210(13) Uani 1 1 d . . .
C2 C 0.9671(4) -0.3912(5) -0.1028(6) 0.0347(19) Uani 1 1 d . . .
H2A H 1.0007 -0.3924 -0.0320 0.042 Uiso 1 1 calc R . .
H2B H 0.9209 -0.4085 -0.0849 0.042 Uiso 1 1 calc R . .
O3 O 0.9129(2) 0.0526(3) -0.0899(4) 0.0238(11) Uani 1 1 d . . .
C3 C 0.9639(4) -0.2895(5) -0.1519(6) 0.0308(18) Uani 1 1 d . . .
H3A H 1.0112 -0.2696 -0.1618 0.037 Uiso 1 1 calc R . .
H3B H 0.9347 -0.2902 -0.2269 0.037 Uiso 1 1 calc R . .
O4 O 0.5767(2) -0.0115(3) 0.5939(3) 0.0252(11) Uani 1 1 d . . .
C4 C 0.9344(4) -0.2159(5) -0.0775(6) 0.0261(16) Uani 1 1 d . . .
H4A H 0.9604 -0.2200 -0.0002 0.031 Uiso 1 1 calc R . .
H4B H 0.8853 -0.2318 -0.0744 0.031 Uiso 1 1 calc R . .
C5 C 0.9385(4) -0.1121(4) -0.1210(6) 0.0258(16) Uani 1 1 d . . .
H5A H 0.9876 -0.0944 -0.1201 0.031 Uiso 1 1 calc R . .
H5B H 0.9143 -0.1081 -0.1995 0.031 Uiso 1 1 calc R . .
C6 C 0.9058(4) -0.0434(4) -0.0493(5) 0.0207(15) Uani 1 1 d . . .
H6A H 0.8560 -0.0590 -0.0526 0.025 Uiso 1 1 calc R . .
H6B H 0.9287 -0.0484 0.0297 0.025 Uiso 1 1 calc R . .
C7 C 0.8830(4) 0.1267(4) -0.0383(5) 0.0204(15) Uani 1 1 d . . .
C8 C 0.8879(4) 0.2187(4) -0.0847(5) 0.0205(15) Uani 1 1 d . . .
H8A H 0.9095 0.2273 -0.1492 0.025 Uiso 1 1 calc R . .
C9 C 0.8612(3) 0.2950(5) -0.0355(5) 0.0200(15) Uani 1 1 d . . .
H9A H 0.8654 0.3567 -0.0661 0.024 Uiso 1 1 calc R . .
C10 C 0.8273(4) 0.2853(4) 0.0602(5) 0.0189(15) Uani 1 1 d . . .
C11 C 0.8191(4) 0.1905(4) 0.1043(5) 0.0193(15) Uani 1 1 d . . .
C12 C 0.8485(3) 0.1129(5) 0.0538(5) 0.0189(15) Uani 1 1 d . . .
H12A H 0.8447 0.0505 0.0826 0.023 Uiso 1 1 calc R . .
C13 C 0.8038(4) 0.3710(5) 0.1064(6) 0.0237(16) Uani 1 1 d . . .
H13A H 0.8119 0.4296 0.0711 0.028 Uiso 1 1 calc R . .
C14 C 0.7525(4) 0.4629(5) 0.2413(5) 0.0207(15) Uani 1 1 d . . .
C15 C 0.7697(4) 0.5549(5) 0.2060(6) 0.0246(16) Uani 1 1 d . . .
H15A H 0.7957 0.5613 0.1463 0.029 Uiso 1 1 calc R . .
C16 C 0.7489(4) 0.6358(5) 0.2580(6) 0.0313(19) Uani 1 1 d . . .
H16A H 0.7602 0.6973 0.2334 0.038 Uiso 1 1 calc R . .
C17 C 0.7109(4) 0.6267(5) 0.3472(6) 0.0253(17) Uani 1 1 d . . .
H17A H 0.6973 0.6821 0.3834 0.030 Uiso 1 1 calc R . .
C18 C 0.6936(4) 0.5381(4) 0.3820(5) 0.0227(16) Uani 1 1 d . . .
H18A H 0.6674 0.5329 0.4416 0.027 Uiso 1 1 calc R . .
C19 C 0.7136(4) 0.4552(4) 0.3315(5) 0.0203(15) Uani 1 1 d . . .
C20 C 0.6671(4) 0.3390(5) 0.4458(5) 0.0216(15) Uani 1 1 d . . .
H20A H 0.6559 0.3913 0.4896 0.026 Uiso 1 1 calc R . .
C21 C 0.6474(3) 0.2464(4) 0.4778(5) 0.0179(14) Uani 1 1 d . . .
C22 C 0.6128(4) 0.2394(5) 0.5732(5) 0.0240(16) Uani 1 1 d . . .
H22A H 0.6051 0.2960 0.6126 0.029 Uiso 1 1 calc R . .
C23 C 0.5899(4) 0.1543(5) 0.6103(5) 0.0260(17) Uani 1 1 d . . .
H23A H 0.5666 0.1521 0.6736 0.031 Uiso 1 1 calc R . .
C24 C 0.6022(3) 0.0689(4) 0.5513(5) 0.0185(14) Uani 1 1 d . . .
C25 C 0.6365(4) 0.0710(4) 0.4586(5) 0.0186(15) Uani 1 1 d . . .
H25A H 0.6441 0.0135 0.4208 0.022 Uiso 1 1 calc R . .
C26 C 0.6600(3) 0.1592(5) 0.4205(5) 0.0186(15) Uani 1 1 d . . .
C27 C 0.5897(4) -0.1034(4) 0.5440(5) 0.0244(16) Uani 1 1 d . . .
H27A H 0.6401 -0.1130 0.5455 0.029 Uiso 1 1 calc R . .
H27B H 0.5660 -0.1066 0.4652 0.029 Uiso 1 1 calc R . .
C28 C 0.5606(4) -0.1792(5) 0.6154(5) 0.0254(16) Uani 1 1 d . . .
H28A H 0.5096 -0.1719 0.6067 0.031 Uiso 1 1 calc R . .
H28B H 0.5798 -0.1683 0.6955 0.031 Uiso 1 1 calc R . .
C29 C 0.5778(4) -0.2816(5) 0.5833(6) 0.0287(17) Uani 1 1 d . . .
H29A H 0.5611 -0.2914 0.5022 0.034 Uiso 1 1 calc R . .
H29B H 0.6288 -0.2903 0.5966 0.034 Uiso 1 1 calc R . .
C30 C 0.5447(4) -0.3565(5) 0.6506(5) 0.0259(17) Uani 1 1 d . . .
H30A H 0.5582 -0.3419 0.7315 0.031 Uiso 1 1 calc R . .
H30B H 0.4936 -0.3498 0.6325 0.031 Uiso 1 1 calc R . .
C31 C 0.5633(4) -0.4606(5) 0.6316(6) 0.0342(19) Uani 1 1 d . . .
H31A H 0.6133 -0.4707 0.6600 0.041 Uiso 1 1 calc R . .
H31B H 0.5553 -0.4742 0.5501 0.041 Uiso 1 1 calc R . .
C32 C 0.5202(4) -0.5306(5) 0.6912(6) 0.0344(19) Uani 1 1 d . . .
H32A H 0.5337 -0.5962 0.6769 0.052 Uiso 1 1 calc R . .
H32B H 0.4708 -0.5217 0.6624 0.052 Uiso 1 1 calc R . .
H32C H 0.5288 -0.5183 0.7722 0.052 Uiso 1 1 calc R . .
C33 C 0.7765(5) -0.0385(6) 0.2847(7) 0.047(2) Uani 1 1 d . . .
H33A H 0.8226 -0.0079 0.3024 0.057 Uiso 1 1 calc R . .
H33B H 0.7411 0.0126 0.2741 0.057 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0204(5) 0.0178(4) 0.0170(4) -0.0009(3) 0.0019(3) 0.0014(4)
Cl1 0.079(2) 0.0450(13) 0.0459(12) -0.0002(10) 0.0124(12) -0.0149(12)
O1 0.033(3) 0.017(2) 0.020(2) -0.0003(18) 0.010(2) -0.002(2)
N1 0.014(3) 0.019(3) 0.021(3) -0.001(2) 0.000(2) 0.001(2)
C1 0.074(7) 0.036(5) 0.037(5) -0.001(4) 0.017(5) 0.012(4)
Cl2 0.0682(19) 0.0474(13) 0.0505(13) 0.0070(10) 0.0212(12) 0.0081(12)
O2 0.024(3) 0.021(2) 0.020(2) -0.0004(18) 0.006(2) -0.002(2)
N2 0.024(4) 0.017(3) 0.020(3) -0.001(2) -0.002(3) 0.002(2)
C2 0.038(6) 0.033(4) 0.032(4) -0.003(3) 0.002(4) 0.004(4)
O3 0.024(3) 0.024(2) 0.025(2) -0.0006(19) 0.009(2) 0.003(2)
C3 0.036(5) 0.034(4) 0.022(4) -0.006(3) 0.004(3) 0.007(4)
O4 0.028(3) 0.027(3) 0.021(2) -0.0028(19) 0.006(2) -0.001(2)
C4 0.020(4) 0.031(4) 0.029(4) -0.005(3) 0.007(3) 0.000(3)
C5 0.027(5) 0.025(4) 0.026(4) 0.000(3) 0.007(3) 0.007(3)
C6 0.018(4) 0.021(3) 0.021(3) 0.002(3) 0.000(3) -0.003(3)
C7 0.012(4) 0.026(4) 0.022(3) -0.003(3) -0.002(3) 0.005(3)
C8 0.020(4) 0.030(4) 0.013(3) -0.002(3) 0.005(3) -0.003(3)
C9 0.015(4) 0.020(3) 0.024(3) 0.005(3) -0.002(3) 0.001(3)
C10 0.022(4) 0.025(4) 0.010(3) 0.002(2) 0.004(3) 0.003(3)
C11 0.017(4) 0.023(3) 0.018(3) -0.001(3) 0.000(3) -0.004(3)
C12 0.015(4) 0.025(3) 0.016(3) 0.000(3) 0.000(3) 0.005(3)
C13 0.019(4) 0.020(3) 0.030(4) 0.003(3) -0.002(3) 0.001(3)
C14 0.014(4) 0.025(4) 0.020(3) 0.000(3) -0.006(3) -0.001(3)
C15 0.026(5) 0.020(3) 0.026(4) -0.003(3) 0.000(3) 0.000(3)
C16 0.033(5) 0.018(4) 0.039(4) 0.005(3) -0.008(4) 0.001(3)
C17 0.022(4) 0.024(4) 0.028(4) -0.010(3) -0.004(3) 0.003(3)
C18 0.020(4) 0.021(4) 0.027(4) -0.005(3) 0.004(3) 0.002(3)
C19 0.019(4) 0.021(3) 0.017(3) -0.002(2) -0.009(3) 0.003(3)
C20 0.015(4) 0.029(4) 0.019(3) -0.008(3) -0.003(3) 0.005(3)
C21 0.013(4) 0.021(3) 0.019(3) -0.002(3) 0.000(3) 0.003(3)
C22 0.020(4) 0.033(4) 0.018(3) -0.004(3) 0.001(3) 0.002(3)
C23 0.027(5) 0.034(4) 0.019(3) -0.005(3) 0.008(3) 0.007(3)
C24 0.010(4) 0.023(3) 0.021(3) 0.002(3) -0.001(3) 0.001(3)
C25 0.020(4) 0.022(3) 0.014(3) -0.001(2) 0.002(3) 0.001(3)
C26 0.013(4) 0.029(4) 0.014(3) 0.003(3) 0.002(3) 0.003(3)
C27 0.025(5) 0.026(4) 0.023(3) 0.000(3) 0.007(3) 0.005(3)
C28 0.026(5) 0.030(4) 0.021(3) 0.002(3) 0.007(3) -0.001(3)
C29 0.027(5) 0.034(4) 0.026(4) 0.003(3) 0.004(3) 0.001(3)
C30 0.026(5) 0.030(4) 0.022(3) 0.004(3) 0.005(3) 0.002(3)
C31 0.035(5) 0.032(4) 0.040(4) 0.000(3) 0.020(4) -0.002(4)
C32 0.037(5) 0.032(4) 0.037(4) 0.001(3) 0.014(4) 0.002(4)
C33 0.045(6) 0.042(5) 0.055(5) 0.006(4) 0.010(4) 0.008(4)

_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
Cu1 O1 1.930(4) . ?
Cu1 O2 1.940(4) . ?
Cu1 N2 1.958(5) . ?
Cu1 N1 1.960(5) . ?
Cl1 C33 1.767(9) . ?
O1 C11 1.312(8) . ?
N1 C13 1.336(8) . ?
N1 C14 1.435(8) . ?
C1 C2 1.529(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl2 C33 1.736(8) . ?
O2 C26 1.323(7) . ?
N2 C20 1.323(8) . ?
N2 C19 1.438(8) . ?
C2 C3 1.542(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C7 1.388(7) . ?
O3 C6 1.446(7) . ?
C3 C4 1.539(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C24 1.366(8) . ?
O4 C27 1.461(7) . ?
C4 C5 1.554(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.504(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.402(9) . ?
C7 C8 1.416(9) . ?
C8 C9 1.366(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.426(9) . ?
C9 H9A 0.9500 . ?
C10 C13 1.430(9) . ?
C10 C11 1.451(9) . ?
C11 C12 1.413(9) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.416(9) . ?
C14 C19 1.427(10) . ?
C15 C16 1.389(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.406(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.372(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.396(9) . ?
C18 H18A 0.9500 . ?
C20 C21 1.426(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.428(9) . ?
C21 C26 1.446(8) . ?
C22 C23 1.374(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.433(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.393(9) . ?
C25 C26 1.422(9) . ?
C25 H25A 0.9500 . ?
C27 C28 1.533(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.539(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.531(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.543(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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 Cu1 O2 88.86(18) . . ?
O1 Cu1 N2 174.9(2) . . ?
O2 Cu1 N2 93.8(2) . . ?
O1 Cu1 N1 94.1(2) . . ?
O2 Cu1 N1 173.0(2) . . ?
N2 Cu1 N1 83.8(2) . . ?
C11 O1 Cu1 127.2(4) . . ?
C13 N1 C14 121.4(5) . . ?
C13 N1 Cu1 125.2(4) . . ?
C14 N1 Cu1 113.2(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 O2 Cu1 127.4(4) . . ?
C20 N2 C19 121.1(5) . . ?
C20 N2 Cu1 124.7(4) . . ?
C19 N2 Cu1 114.1(4) . . ?
C1 C2 C3 112.2(6) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C7 O3 C6 118.4(5) . . ?
C4 C3 C2 113.1(6) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C24 O4 C27 118.4(5) . . ?
C3 C4 C5 112.8(6) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 110.9(5) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
O3 C6 C5 109.2(5) . . ?
O3 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
O3 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O3 C7 C12 122.8(6) . . ?
O3 C7 C8 116.5(6) . . ?
C12 C7 C8 120.7(6) . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 122.4(6) . . ?
C8 C9 H9A 118.8 . . ?
C10 C9 H9A 118.8 . . ?
C9 C10 C13 117.0(6) . . ?
C9 C10 C11 118.5(6) . . ?
C13 C10 C11 124.5(6) . . ?
O1 C11 C12 118.0(6) . . ?
O1 C11 C10 123.8(6) . . ?
C12 C11 C10 118.2(6) . . ?
C7 C12 C11 121.0(6) . . ?
C7 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
N1 C13 C10 124.3(6) . . ?
N1 C13 H13A 117.8 . . ?
C10 C13 H13A 117.8 . . ?
C15 C14 C19 118.6(6) . . ?
C15 C14 N1 126.1(6) . . ?
C19 C14 N1 115.3(5) . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 121.4(7) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C18 C19 C14 119.4(6) . . ?
C18 C19 N2 127.1(6) . . ?
C14 C19 N2 113.6(5) . . ?
N2 C20 C21 125.7(6) . . ?
N2 C20 H20A 117.2 . . ?
C21 C20 H20A 117.2 . . ?
C20 C21 C22 117.6(6) . . ?
C20 C21 C26 124.6(6) . . ?
C22 C21 C26 117.8(6) . . ?
C23 C22 C21 122.8(6) . . ?
C23 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
C22 C23 C24 118.4(6) . . ?
C22 C23 H23A 120.8 . . ?
C24 C23 H23A 120.8 . . ?
O4 C24 C25 124.8(6) . . ?
O4 C24 C23 113.8(6) . . ?
C25 C24 C23 121.4(6) . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
O2 C26 C25 117.5(6) . . ?
O2 C26 C21 123.0(6) . . ?
C25 C26 C21 119.5(6) . . ?
O4 C27 C28 106.0(5) . . ?
O4 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
O4 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 C29 113.0(5) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 112.3(6) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 116.4(6) . . ?
C31 C30 H30A 108.2 . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
C29 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 112.1(6) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl2 C33 Cl1 112.5(5) . . ?
Cl2 C33 H33A 109.1 . . ?
Cl1 C33 H33A 109.1 . . ?
Cl2 C33 H33B 109.1 . . ?
Cl1 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?

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
O2 Cu1 O1 C11 169.1(5) . . . . ?
N2 Cu1 O1 C11 -70(2) . . . . ?
N1 Cu1 O1 C11 -4.5(5) . . . . ?
O1 Cu1 N1 C13 9.7(6) . . . . ?
O2 Cu1 N1 C13 -104.8(16) . . . . ?
N2 Cu1 N1 C13 -175.0(6) . . . . ?
O1 Cu1 N1 C14 -175.4(4) . . . . ?
O2 Cu1 N1 C14 70.2(17) . . . . ?
N2 Cu1 N1 C14 0.0(4) . . . . ?
O1 Cu1 O2 C26 166.8(5) . . . . ?
N2 Cu1 O2 C26 -8.9(5) . . . . ?
N1 Cu1 O2 C26 -78.5(17) . . . . ?
O1 Cu1 N2 C20 -111(2) . . . . ?
O2 Cu1 N2 C20 10.5(6) . . . . ?
N1 Cu1 N2 C20 -176.2(6) . . . . ?
O1 Cu1 N2 C19 65(2) . . . . ?
O2 Cu1 N2 C19 -173.7(4) . . . . ?
N1 Cu1 N2 C19 -0.3(4) . . . . ?
C1 C2 C3 C4 173.5(7) . . . . ?
C2 C3 C4 C5 173.9(6) . . . . ?
C3 C4 C5 C6 177.1(6) . . . . ?
C7 O3 C6 C5 176.9(5) . . . . ?
C4 C5 C6 O3 177.9(6) . . . . ?
C6 O3 C7 C12 2.5(9) . . . . ?
C6 O3 C7 C8 -176.6(6) . . . . ?
O3 C7 C8 C9 -178.1(6) . . . . ?
C12 C7 C8 C9 2.9(10) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C8 C9 C10 C13 177.8(6) . . . . ?
C8 C9 C10 C11 -2.0(10) . . . . ?
Cu1 O1 C11 C12 -179.5(4) . . . . ?
Cu1 O1 C11 C10 -1.9(9) . . . . ?
C9 C10 C11 O1 -174.4(6) . . . . ?
C13 C10 C11 O1 5.9(10) . . . . ?
C9 C10 C11 C12 3.3(9) . . . . ?
C13 C10 C11 C12 -176.4(6) . . . . ?
O3 C7 C12 C11 179.5(6) . . . . ?
C8 C7 C12 C11 -1.5(10) . . . . ?
O1 C11 C12 C7 176.2(6) . . . . ?
C10 C11 C12 C7 -1.6(9) . . . . ?
C14 N1 C13 C10 176.7(6) . . . . ?
Cu1 N1 C13 C10 -8.7(10) . . . . ?
C9 C10 C13 N1 -179.8(6) . . . . ?
C11 C10 C13 N1 -0.1(11) . . . . ?
C13 N1 C14 C15 -5.4(10) . . . . ?
Cu1 N1 C14 C15 179.4(5) . . . . ?
C13 N1 C14 C19 175.6(6) . . . . ?
Cu1 N1 C14 C19 0.4(7) . . . . ?
C19 C14 C15 C16 -0.3(10) . . . . ?
N1 C14 C15 C16 -179.2(6) . . . . ?
C14 C15 C16 C17 0.6(10) . . . . ?
C15 C16 C17 C18 -0.9(10) . . . . ?
C16 C17 C18 C19 0.8(10) . . . . ?
C17 C18 C19 C14 -0.5(10) . . . . ?
C17 C18 C19 N2 179.4(6) . . . . ?
C15 C14 C19 C18 0.2(9) . . . . ?
N1 C14 C19 C18 179.3(6) . . . . ?
C15 C14 C19 N2 -179.7(6) . . . . ?
N1 C14 C19 N2 -0.6(8) . . . . ?
C20 N2 C19 C18 -3.2(10) . . . . ?
Cu1 N2 C19 C18 -179.3(5) . . . . ?
C20 N2 C19 C14 176.6(6) . . . . ?
Cu1 N2 C19 C14 0.6(7) . . . . ?
C19 N2 C20 C21 176.5(6) . . . . ?
Cu1 N2 C20 C21 -7.9(9) . . . . ?
N2 C20 C21 C22 179.8(6) . . . . ?
N2 C20 C21 C26 -0.3(11) . . . . ?
C20 C21 C22 C23 178.5(6) . . . . ?
C26 C21 C22 C23 -1.5(10) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
C27 O4 C24 C25 4.2(9) . . . . ?
C27 O4 C24 C23 -176.6(6) . . . . ?
C22 C23 C24 O4 -179.1(6) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
O4 C24 C25 C26 179.1(6) . . . . ?
C23 C24 C25 C26 -0.1(10) . . . . ?
Cu1 O2 C26 C25 -175.0(4) . . . . ?
Cu1 O2 C26 C21 4.2(9) . . . . ?
C24 C25 C26 O2 178.4(6) . . . . ?
C24 C25 C26 C21 -0.7(9) . . . . ?
C20 C21 C26 O2 2.4(10) . . . . ?
C22 C21 C26 O2 -177.6(6) . . . . ?
C20 C21 C26 C25 -178.5(6) . . . . ?
C22 C21 C26 C25 1.5(9) . . . . ?
C24 O4 C27 C28 175.2(5) . . . . ?
O4 C27 C28 C29 -173.1(5) . . . . ?
C27 C28 C29 C30 -176.6(6) . . . . ?
C28 C29 C30 C31 -175.3(6) . . . . ?
C29 C30 C31 C32 -172.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.160

#==========================================================================END

#=============================================================================
data_mrmb2
_database_code_depnum_ccdc_archive 'CCDC 718883'
#TrackingRef '- Raisanen et al_revised cif file.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
N,N'-(o-phenylene)bis(4-decyloxysalicylideneiminato)nickel(II)
;
_chemical_name_common            
N,N'-(o-phenylene)bis(4-decyloxysalicylideneiminato)nickel(ii)
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H54 N2 Ni O4'
_chemical_formula_sum            'C40 H54 N2 Ni O4'
_chemical_formula_weight         685.56

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   14.940(6)
_cell_length_b                   5.532(2)
_cell_length_c                   42.014(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.754(7)
_cell_angle_gamma                90.00
_cell_volume                     3472(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    6324
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      25.34

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
Intensity data were collected using omega steps accumulating area
detector frames spanning at least a hemisphere of reciprocal space
for all structures (data were integrated using CrystalClear).

The crystal is an extremely small plate which may have caused
disalignment and absorption effects resulting in high R(int)
and R(obs) values. Data were collected using a rotating anode
provided with mirror optics. Fast measurement, and possible
instabilities in the beam may have contributed to the high
R(obs) value.

Space group choice was verified by careful assessment
of systematic absences. Crystal is not twin.
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'confocal optic'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31410
_diffrn_reflns_av_R_equivalents  0.1545
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.34
_reflns_number_total             6324
_reflns_number_gt                5335
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0388P)^2^+14.4996P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6324
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.1134
_refine_ls_wR_factor_ref         0.2304
_refine_ls_wR_factor_gt          0.2199
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      1.257
_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
Ni1 Ni 0.43963(5) 0.31445(14) 0.289549(19) 0.0238(2) Uani 1 1 d . . .
O1 O 0.3483(3) 0.3013(7) 0.31834(10) 0.0259(9) Uani 1 1 d . . .
C1 C 0.2851(4) 0.1383(10) 0.32003(14) 0.0235(13) Uani 1 1 d . . .
N1 N 0.4037(3) 0.0430(9) 0.26669(12) 0.0248(12) Uani 1 1 d . . .
C2 C 0.2778(4) -0.0661(11) 0.29929(14) 0.0232(13) Uani 1 1 d . . .
N2 N 0.5309(3) 0.3383(9) 0.26041(12) 0.0219(11) Uani 1 1 d . . .
O2 O 0.4754(3) 0.5803(7) 0.31348(10) 0.0262(10) Uani 1 1 d . . .
C3 C 0.2081(4) -0.2344(11) 0.30394(14) 0.0262(14) Uani 1 1 d . . .
H3A H 0.2045 -0.3730 0.2906 0.031 Uiso 1 1 calc R . .
O3 O 0.0832(3) 0.0192(8) 0.36852(10) 0.0286(10) Uani 1 1 d . . .
C4 C 0.1457(4) -0.2031(11) 0.32708(14) 0.0244(13) Uani 1 1 d . . .
H4A H 0.0991 -0.3181 0.3297 0.029 Uiso 1 1 calc R . .
O4 O 0.6474(3) 1.2591(7) 0.34645(10) 0.0276(10) Uani 1 1 d . . .
C5 C 0.1510(4) 0.0001(11) 0.34690(14) 0.0235(13) Uani 1 1 d . . .
C6 C 0.2196(4) 0.1675(11) 0.34355(15) 0.0255(13) Uani 1 1 d . . .
H6A H 0.2224 0.3036 0.3573 0.031 Uiso 1 1 calc R . .
C7 C 0.3379(4) -0.1042(11) 0.27411(15) 0.0252(14) Uani 1 1 d . . .
H7A H 0.3304 -0.2463 0.2616 0.030 Uiso 1 1 calc R . .
C8 C 0.4602(4) -0.0089(11) 0.24041(14) 0.0245(13) Uani 1 1 d . . .
C9 C 0.5291(4) 0.1541(11) 0.23681(14) 0.0229(13) Uani 1 1 d . . .
C10 C 0.5906(4) 0.1287(11) 0.21193(14) 0.0278(14) Uani 1 1 d . . .
H10A H 0.6363 0.2455 0.2089 0.033 Uiso 1 1 calc R . .
C11 C 0.5832(4) -0.0702(12) 0.19194(15) 0.0281(14) Uani 1 1 d . . .
H11A H 0.6261 -0.0943 0.1758 0.034 Uiso 1 1 calc R . .
C12 C 0.5134(4) -0.2352(11) 0.19539(15) 0.0273(14) Uani 1 1 d . . .
H12A H 0.5085 -0.3694 0.1814 0.033 Uiso 1 1 calc R . .
C13 C 0.4506(4) -0.2040(11) 0.21936(14) 0.0248(13) Uani 1 1 d . . .
H13A H 0.4020 -0.3134 0.2214 0.030 Uiso 1 1 calc R . .
C14 C 0.5955(4) 0.5000(11) 0.26115(15) 0.0269(14) Uani 1 1 d . . .
H14A H 0.6394 0.4894 0.2450 0.032 Uiso 1 1 calc R . .
C15 C 0.6056(4) 0.6886(10) 0.28380(14) 0.0225(13) Uani 1 1 d . . .
C16 C 0.5437(4) 0.7191(11) 0.30900(15) 0.0261(14) Uani 1 1 d . . .
C17 C 0.5572(4) 0.9159(11) 0.33054(15) 0.0254(14) Uani 1 1 d . . .
H17A H 0.5169 0.9409 0.3475 0.030 Uiso 1 1 calc R . .
C18 C 0.6287(4) 1.0688(11) 0.32665(15) 0.0268(14) Uani 1 1 d . . .
C19 C 0.6903(4) 1.0379(11) 0.30157(15) 0.0261(14) Uani 1 1 d . . .
H19A H 0.7398 1.1444 0.2994 0.031 Uiso 1 1 calc R . .
C20 C 0.6773(4) 0.8521(11) 0.28051(14) 0.0247(13) Uani 1 1 d . . .
H20A H 0.7174 0.8328 0.2633 0.030 Uiso 1 1 calc R . .
C21 C 0.0722(4) 0.2428(11) 0.38519(15) 0.0275(14) Uani 1 1 d . . .
H21A H 0.0077 0.2693 0.3890 0.033 Uiso 1 1 calc R . .
H21B H 0.0937 0.3767 0.3716 0.033 Uiso 1 1 calc R . .
C22 C 0.1220(4) 0.2497(11) 0.41654(15) 0.0296(15) Uani 1 1 d . . .
H22A H 0.1872 0.2480 0.4127 0.036 Uiso 1 1 calc R . .
H22B H 0.1070 0.1038 0.4290 0.036 Uiso 1 1 calc R . .
C23 C 0.0979(5) 0.4764(12) 0.43570(15) 0.0316(15) Uani 1 1 d . . .
H23A H 0.1184 0.6213 0.4240 0.038 Uiso 1 1 calc R . .
H23B H 0.0320 0.4865 0.4375 0.038 Uiso 1 1 calc R . .
C24 C 0.1396(5) 0.4770(12) 0.46889(15) 0.0335(16) Uani 1 1 d . . .
H24A H 0.2056 0.4740 0.4671 0.040 Uiso 1 1 calc R . .
H24B H 0.1211 0.3288 0.4803 0.040 Uiso 1 1 calc R . .
C25 C 0.1122(4) 0.6980(12) 0.48834(14) 0.0284(14) Uani 1 1 d . . .
H25A H 0.0461 0.7050 0.4892 0.034 Uiso 1 1 calc R . .
H25B H 0.1331 0.8458 0.4774 0.034 Uiso 1 1 calc R . .
C26 C 0.1505(4) 0.6956(12) 0.52250(15) 0.0318(15) Uani 1 1 d . . .
H26A H 0.1304 0.5468 0.5334 0.038 Uiso 1 1 calc R . .
H26B H 0.2167 0.6911 0.5216 0.038 Uiso 1 1 calc R . .
C27 C 0.1221(5) 0.9142(12) 0.54193(15) 0.0326(16) Uani 1 1 d . . .
H27A H 0.1434 1.0627 0.5313 0.039 Uiso 1 1 calc R . .
H27B H 0.0559 0.9206 0.5423 0.039 Uiso 1 1 calc R . .
C28 C 0.1579(4) 0.9114(12) 0.57598(15) 0.0277(14) Uani 1 1 d . . .
H28A H 0.1372 0.7621 0.5866 0.033 Uiso 1 1 calc R . .
H28B H 0.2241 0.9064 0.5756 0.033 Uiso 1 1 calc R . .
C29 C 0.1291(5) 1.1278(12) 0.59552(15) 0.0328(16) Uani 1 1 d . . .
H29A H 0.0630 1.1380 0.5952 0.039 Uiso 1 1 calc R . .
H29B H 0.1527 1.2770 0.5857 0.039 Uiso 1 1 calc R . .
C30 C 0.1622(5) 1.1138(13) 0.63016(16) 0.0412(18) Uani 1 1 d . . .
H30A H 0.1415 1.2564 0.6418 0.062 Uiso 1 1 calc R . .
H30B H 0.2278 1.1086 0.6307 0.062 Uiso 1 1 calc R . .
H30C H 0.1384 0.9675 0.6401 0.062 Uiso 1 1 calc R . .
C31 C 0.5934(4) 1.2854(11) 0.37465(14) 0.0258(14) Uani 1 1 d . . .
H31A H 0.5929 1.1325 0.3869 0.031 Uiso 1 1 calc R . .
H31B H 0.5310 1.3270 0.3686 0.031 Uiso 1 1 calc R . .
C32 C 0.6347(4) 1.4857(11) 0.39444(15) 0.0280(14) Uani 1 1 d . . .
H32A H 0.6236 1.6430 0.3838 0.034 Uiso 1 1 calc R . .
H32B H 0.7003 1.4612 0.3960 0.034 Uiso 1 1 calc R . .
C33 C 0.5955(4) 1.4913(12) 0.42797(15) 0.0313(15) Uani 1 1 d . . .
H33A H 0.6088 1.3362 0.4388 0.038 Uiso 1 1 calc R . .
H33B H 0.5296 1.5078 0.4263 0.038 Uiso 1 1 calc R . .
C34 C 0.6331(4) 1.7000(12) 0.44820(15) 0.0281(14) Uani 1 1 d . . .
H34A H 0.6148 1.8553 0.4384 0.034 Uiso 1 1 calc R . .
H34B H 0.6993 1.6926 0.4481 0.034 Uiso 1 1 calc R . .
C35 C 0.6012(4) 1.6944(12) 0.48302(15) 0.0291(14) Uani 1 1 d . . .
H35A H 0.5350 1.6997 0.4831 0.035 Uiso 1 1 calc R . .
H35B H 0.6202 1.5401 0.4929 0.035 Uiso 1 1 calc R . .
C36 C 0.6379(4) 1.9043(11) 0.50295(15) 0.0286(14) Uani 1 1 d . . .
H36A H 0.7041 1.9018 0.5022 0.034 Uiso 1 1 calc R . .
H36B H 0.6173 2.0583 0.4933 0.034 Uiso 1 1 calc R . .
C37 C 0.6097(4) 1.8975(12) 0.53728(15) 0.0294(15) Uani 1 1 d . . .
H37A H 0.6297 1.7429 0.5468 0.035 Uiso 1 1 calc R . .
H37B H 0.5435 1.9017 0.5380 0.035 Uiso 1 1 calc R . .
C38 C 0.6471(4) 2.1066(11) 0.55735(15) 0.0284(14) Uani 1 1 d . . .
H38A H 0.6280 2.2610 0.5475 0.034 Uiso 1 1 calc R . .
H38B H 0.7133 2.1006 0.5568 0.034 Uiso 1 1 calc R . .
C39 C 0.6179(4) 2.1053(12) 0.59223(15) 0.0320(15) Uani 1 1 d . . .
H39A H 0.5517 2.1124 0.5930 0.038 Uiso 1 1 calc R . .
H39B H 0.6372 1.9518 0.6023 0.038 Uiso 1 1 calc R . .
C40 C 0.6569(5) 2.3170(13) 0.61119(16) 0.0377(17) Uani 1 1 d . . .
H40A H 0.6359 2.3094 0.6332 0.057 Uiso 1 1 calc R . .
H40B H 0.6374 2.4695 0.6015 0.057 Uiso 1 1 calc R . .
H40C H 0.7224 2.3080 0.6111 0.057 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0232(4) 0.0199(4) 0.0284(5) -0.0005(3) 0.0039(3) -0.0016(3)
O1 0.025(2) 0.021(2) 0.031(2) -0.0041(19) 0.0042(18) -0.0045(18)
C1 0.025(3) 0.016(3) 0.029(3) 0.001(2) -0.001(3) -0.002(2)
N1 0.018(3) 0.028(3) 0.029(3) 0.001(2) 0.004(2) 0.004(2)
C2 0.021(3) 0.020(3) 0.029(3) 0.000(3) 0.001(2) 0.001(2)
N2 0.022(3) 0.015(3) 0.029(3) -0.002(2) 0.001(2) 0.001(2)
O2 0.024(2) 0.023(2) 0.032(2) -0.0065(19) 0.0058(18) -0.0020(18)
C3 0.028(3) 0.027(3) 0.024(3) 0.004(3) -0.006(3) 0.001(3)
O3 0.025(2) 0.028(2) 0.034(3) 0.000(2) 0.0067(19) -0.0028(19)
C4 0.023(3) 0.020(3) 0.030(3) 0.002(3) 0.000(2) -0.004(3)
O4 0.031(2) 0.023(2) 0.029(2) -0.0054(18) 0.0013(18) -0.0056(18)
C5 0.021(3) 0.026(3) 0.023(3) 0.002(3) 0.001(2) -0.003(3)
C6 0.027(3) 0.023(3) 0.027(3) -0.001(3) 0.005(3) 0.005(3)
C7 0.027(3) 0.021(3) 0.027(3) 0.004(3) 0.001(3) 0.003(3)
C8 0.027(3) 0.027(3) 0.019(3) -0.002(3) 0.003(2) 0.004(3)
C9 0.021(3) 0.020(3) 0.028(3) 0.000(3) -0.002(2) 0.006(2)
C10 0.032(4) 0.024(3) 0.027(4) -0.001(3) 0.005(3) -0.001(3)
C11 0.026(3) 0.029(4) 0.030(4) 0.000(3) 0.000(3) 0.003(3)
C12 0.027(3) 0.022(3) 0.033(4) -0.002(3) 0.000(3) 0.001(3)
C13 0.027(3) 0.025(3) 0.023(3) 0.001(3) -0.006(2) 0.000(3)
C14 0.022(3) 0.025(3) 0.034(4) -0.003(3) -0.004(3) 0.005(3)
C15 0.025(3) 0.014(3) 0.028(3) 0.000(3) 0.003(2) 0.004(2)
C16 0.021(3) 0.027(3) 0.029(4) 0.004(3) 0.000(3) 0.002(3)
C17 0.027(3) 0.019(3) 0.030(4) -0.001(3) 0.004(3) -0.004(3)
C18 0.029(4) 0.021(3) 0.030(4) -0.002(3) -0.009(3) 0.001(3)
C19 0.020(3) 0.027(4) 0.031(4) -0.003(3) 0.002(3) -0.004(3)
C20 0.022(3) 0.026(3) 0.027(3) 0.001(3) -0.001(2) -0.003(3)
C21 0.025(3) 0.023(3) 0.035(4) -0.005(3) 0.003(3) 0.002(3)
C22 0.036(4) 0.023(3) 0.031(4) -0.001(3) 0.003(3) 0.003(3)
C23 0.037(4) 0.025(4) 0.033(4) 0.003(3) 0.004(3) 0.005(3)
C24 0.039(4) 0.029(4) 0.032(4) -0.001(3) 0.004(3) 0.000(3)
C25 0.036(4) 0.025(3) 0.024(3) -0.001(3) 0.003(3) 0.005(3)
C26 0.035(4) 0.027(4) 0.033(4) 0.001(3) 0.005(3) -0.002(3)
C27 0.038(4) 0.023(3) 0.037(4) 0.007(3) 0.008(3) 0.006(3)
C28 0.024(3) 0.030(4) 0.029(4) -0.002(3) 0.001(3) -0.003(3)
C29 0.039(4) 0.031(4) 0.029(4) 0.000(3) 0.006(3) 0.000(3)
C30 0.060(5) 0.034(4) 0.030(4) -0.002(3) 0.001(3) -0.001(3)
C31 0.023(3) 0.027(3) 0.027(3) -0.002(3) 0.004(2) -0.004(3)
C32 0.034(4) 0.017(3) 0.033(4) -0.001(3) -0.001(3) -0.003(3)
C33 0.034(4) 0.023(3) 0.036(4) 0.001(3) 0.000(3) -0.001(3)
C34 0.025(3) 0.028(3) 0.031(4) -0.001(3) 0.000(3) -0.004(3)
C35 0.034(4) 0.023(3) 0.030(4) -0.001(3) 0.006(3) 0.000(3)
C36 0.029(4) 0.021(3) 0.036(4) 0.000(3) 0.005(3) -0.001(3)
C37 0.032(4) 0.024(3) 0.032(4) 0.000(3) 0.006(3) -0.007(3)
C38 0.026(3) 0.025(3) 0.034(4) 0.002(3) -0.003(3) -0.001(3)
C39 0.032(4) 0.035(4) 0.030(4) 0.000(3) 0.000(3) 0.002(3)
C40 0.045(4) 0.035(4) 0.033(4) -0.004(3) -0.004(3) -0.007(3)

_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 1.837(4) . ?
Ni1 N2 1.849(5) . ?
Ni1 O2 1.856(4) . ?
Ni1 N1 1.858(5) . ?
O1 C1 1.308(7) . ?
C1 C6 1.408(8) . ?
C1 C2 1.431(8) . ?
N1 C7 1.317(8) . ?
N1 C8 1.428(7) . ?
C2 C3 1.413(8) . ?
C2 C7 1.413(8) . ?
N2 C14 1.316(8) . ?
N2 C9 1.421(7) . ?
O2 C16 1.293(7) . ?
C3 C4 1.367(8) . ?
C3 H3A 0.9500 . ?
O3 C5 1.374(7) . ?
O3 C21 1.432(7) . ?
C4 C5 1.401(8) . ?
C4 H4A 0.9500 . ?
O4 C18 1.368(7) . ?
O4 C31 1.450(7) . ?
C5 C6 1.390(8) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(8) . ?
C8 C13 1.402(8) . ?
C9 C10 1.408(8) . ?
C10 C11 1.388(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(8) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.419(8) . ?
C14 H14A 0.9500 . ?
C15 C20 1.411(8) . ?
C15 C16 1.425(8) . ?
C16 C17 1.429(8) . ?
C17 C18 1.374(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.419(9) . ?
C19 C20 1.369(8) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.504(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.535(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.529(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.538(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.521(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.517(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.512(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.533(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.536(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.545(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.529(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.509(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.533(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.535(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.528(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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 N2 178.2(2) . . ?
O1 Ni1 O2 83.43(18) . . ?
N2 Ni1 O2 95.3(2) . . ?
O1 Ni1 N1 95.5(2) . . ?
N2 Ni1 N1 85.7(2) . . ?
O2 Ni1 N1 178.3(2) . . ?
C1 O1 Ni1 127.3(4) . . ?
O1 C1 C6 117.9(5) . . ?
O1 C1 C2 124.1(6) . . ?
C6 C1 C2 118.0(5) . . ?
C7 N1 C8 120.6(5) . . ?
C7 N1 Ni1 126.1(4) . . ?
C8 N1 Ni1 113.1(4) . . ?
C3 C2 C7 118.9(6) . . ?
C3 C2 C1 119.1(6) . . ?
C7 C2 C1 122.0(6) . . ?
C14 N2 C9 120.7(5) . . ?
C14 N2 Ni1 125.4(4) . . ?
C9 N2 Ni1 113.8(4) . . ?
C16 O2 Ni1 127.9(4) . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C5 O3 C21 118.7(5) . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C18 O4 C31 117.5(5) . . ?
O3 C5 C6 124.6(6) . . ?
O3 C5 C4 114.7(5) . . ?
C6 C5 C4 120.7(6) . . ?
C5 C6 C1 121.0(6) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
N1 C7 C2 124.7(6) . . ?
N1 C7 H7A 117.7 . . ?
C2 C7 H7A 117.7 . . ?
C9 C8 C13 120.4(6) . . ?
C9 C8 N1 113.8(5) . . ?
C13 C8 N1 125.9(6) . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 N2 113.6(5) . . ?
C10 C9 N2 125.7(6) . . ?
C11 C10 C9 118.7(6) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C13 120.3(6) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C8 119.1(6) . . ?
C12 C13 H13A 120.5 . . ?
C8 C13 H13A 120.5 . . ?
N2 C14 C15 126.0(6) . . ?
N2 C14 H14A 117.0 . . ?
C15 C14 H14A 117.0 . . ?
C20 C15 C14 118.7(6) . . ?
C20 C15 C16 119.9(6) . . ?
C14 C15 C16 121.4(6) . . ?
O2 C16 C15 124.0(6) . . ?
O2 C16 C17 117.8(6) . . ?
C15 C16 C17 118.2(6) . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
O4 C18 C17 123.7(6) . . ?
O4 C18 C19 114.5(5) . . ?
C17 C18 C19 121.8(6) . . ?
C20 C19 C18 118.9(6) . . ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
C19 C20 C15 121.3(6) . . ?
C19 C20 H20A 119.3 . . ?
C15 C20 H20A 119.3 . . ?
O3 C21 C22 113.0(5) . . ?
O3 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
O3 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 111.3(5) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 112.8(5) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 112.5(5) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 113.1(5) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 113.0(5) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 113.5(5) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 113.7(5) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 112.6(6) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C32 107.2(5) . . ?
O4 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O4 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 111.2(5) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 112.5(5) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 113.2(5) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 113.0(5) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 113.7(5) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 113.7(5) . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 114.5(5) . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 112.5(6) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
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 . . ?

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
N2 Ni1 O1 C1 135(6) . . . . ?
O2 Ni1 O1 C1 -176.6(5) . . . . ?
N1 Ni1 O1 C1 2.1(5) . . . . ?
Ni1 O1 C1 C6 -178.0(4) . . . . ?
Ni1 O1 C1 C2 1.3(9) . . . . ?
O1 Ni1 N1 C7 -5.9(5) . . . . ?
N2 Ni1 N1 C7 175.5(5) . . . . ?
O2 Ni1 N1 C7 46(7) . . . . ?
O1 Ni1 N1 C8 179.2(4) . . . . ?
N2 Ni1 N1 C8 0.5(4) . . . . ?
O2 Ni1 N1 C8 -129(7) . . . . ?
O1 C1 C2 C3 178.2(5) . . . . ?
C6 C1 C2 C3 -2.5(9) . . . . ?
O1 C1 C2 C7 -2.2(9) . . . . ?
C6 C1 C2 C7 177.1(6) . . . . ?
O1 Ni1 N2 C14 50(6) . . . . ?
O2 Ni1 N2 C14 1.8(5) . . . . ?
N1 Ni1 N2 C14 -176.9(5) . . . . ?
O1 Ni1 N2 C9 -133(6) . . . . ?
O2 Ni1 N2 C9 178.8(4) . . . . ?
N1 Ni1 N2 C9 0.1(4) . . . . ?
O1 Ni1 O2 C16 -179.5(5) . . . . ?
N2 Ni1 O2 C16 -0.9(5) . . . . ?
N1 Ni1 O2 C16 129(7) . . . . ?
C7 C2 C3 C4 -177.5(6) . . . . ?
C1 C2 C3 C4 2.2(9) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C21 O3 C5 C6 11.2(9) . . . . ?
C21 O3 C5 C4 -167.3(5) . . . . ?
C3 C4 C5 O3 177.6(5) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
O3 C5 C6 C1 -177.9(5) . . . . ?
C4 C5 C6 C1 0.5(9) . . . . ?
O1 C1 C6 C5 -179.4(5) . . . . ?
C2 C1 C6 C5 1.2(9) . . . . ?
C8 N1 C7 C2 -178.9(5) . . . . ?
Ni1 N1 C7 C2 6.5(9) . . . . ?
C3 C2 C7 N1 177.7(6) . . . . ?
C1 C2 C7 N1 -1.9(10) . . . . ?
C7 N1 C8 C9 -176.3(5) . . . . ?
Ni1 N1 C8 C9 -1.1(7) . . . . ?
C7 N1 C8 C13 3.6(9) . . . . ?
Ni1 N1 C8 C13 178.8(5) . . . . ?
C13 C8 C9 C10 0.3(9) . . . . ?
N1 C8 C9 C10 -179.8(5) . . . . ?
C13 C8 C9 N2 -178.7(5) . . . . ?
N1 C8 C9 N2 1.2(7) . . . . ?
C14 N2 C9 C8 176.4(5) . . . . ?
Ni1 N2 C9 C8 -0.7(6) . . . . ?
C14 N2 C9 C10 -2.6(9) . . . . ?
Ni1 N2 C9 C10 -179.7(5) . . . . ?
C8 C9 C10 C11 -3.0(9) . . . . ?
N2 C9 C10 C11 175.9(5) . . . . ?
C9 C10 C11 C12 3.3(9) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C8 -1.8(9) . . . . ?
C9 C8 C13 C12 2.1(9) . . . . ?
N1 C8 C13 C12 -177.8(6) . . . . ?
C9 N2 C14 C15 -178.6(5) . . . . ?
Ni1 N2 C14 C15 -1.8(9) . . . . ?
N2 C14 C15 C20 -177.9(6) . . . . ?
N2 C14 C15 C16 0.4(10) . . . . ?
Ni1 O2 C16 C15 -0.2(9) . . . . ?
Ni1 O2 C16 C17 179.4(4) . . . . ?
C20 C15 C16 O2 178.9(6) . . . . ?
C14 C15 C16 O2 0.7(9) . . . . ?
C20 C15 C16 C17 -0.6(9) . . . . ?
C14 C15 C16 C17 -178.8(5) . . . . ?
O2 C16 C17 C18 -179.8(6) . . . . ?
C15 C16 C17 C18 -0.2(9) . . . . ?
C31 O4 C18 C17 6.0(8) . . . . ?
C31 O4 C18 C19 -173.2(5) . . . . ?
C16 C17 C18 O4 -178.9(5) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
O4 C18 C19 C20 179.9(5) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C18 C19 C20 C15 -1.6(9) . . . . ?
C14 C15 C20 C19 179.8(6) . . . . ?
C16 C15 C20 C19 1.6(9) . . . . ?
C5 O3 C21 C22 -92.4(6) . . . . ?
O3 C21 C22 C23 -171.9(5) . . . . ?
C21 C22 C23 C24 174.2(6) . . . . ?
C22 C23 C24 C25 -177.6(6) . . . . ?
C23 C24 C25 C26 177.4(6) . . . . ?
C24 C25 C26 C27 -179.2(6) . . . . ?
C25 C26 C27 C28 178.8(5) . . . . ?
C26 C27 C28 C29 -179.5(6) . . . . ?
C27 C28 C29 C30 177.1(6) . . . . ?
C18 O4 C31 C32 172.7(5) . . . . ?
O4 C31 C32 C33 -167.6(5) . . . . ?
C31 C32 C33 C34 -177.5(5) . . . . ?
C32 C33 C34 C35 -174.6(5) . . . . ?
C33 C34 C35 C36 -179.3(5) . . . . ?
C34 C35 C36 C37 -178.3(5) . . . . ?
C35 C36 C37 C38 179.5(5) . . . . ?
C36 C37 C38 C39 179.0(6) . . . . ?
C37 C38 C39 C40 -180.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.108