# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Mallayan Palaniandavar'
_publ_contact_author_email       palanim51@yahoo.com
_publ_author_name                M.Palaniandavar

# Attachment '- complex 2.CIF'

data_27mpsrm
_database_code_depnum_ccdc_archive 'CCDC 779247'
#TrackingRef '- complex 2.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'Co complexes'
;
_chemical_name_common            "'Co complexes'"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 Cl2 Co N6 O9'
_chemical_formula_weight         900.61

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.4103(13)
_cell_length_b                   17.8623(18)
_cell_length_c                   17.8807(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.416(2)
_cell_angle_gamma                90.00
_cell_volume                     3898.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6844
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      25.0

_exptl_crystal_description       BLOCKS
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7430
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19308
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6844
_reflns_number_gt                5443
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?

_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^)+(0.0466P)^2^+5.5441P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6844
_refine_ls_number_parameters     553
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_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
Co1 Co 0.26179(5) 0.97155(3) 0.21022(4) 0.00896(18) Uani 1 1 d . . .
Cl1 Cl 0.18585(11) 0.78343(7) 0.89988(7) 0.0207(3) Uani 1 1 d . . .
Cl2 Cl -0.25468(11) 0.74756(7) 1.03315(7) 0.0192(3) Uani 1 1 d . . .
N1 N 0.3587(3) 0.9301(2) 0.1332(2) 0.0104(9) Uani 1 1 d . . .
N2 N 0.1805(3) 1.0173(2) 0.1062(2) 0.0090(9) Uani 1 1 d . . .
N3 N 0.1555(3) 0.8779(2) 0.1979(2) 0.0096(9) Uani 1 1 d . . .
N4 N 0.1509(3) 1.0000(2) 0.2827(2) 0.0084(9) Uani 1 1 d . . .
N5 N 0.3748(3) 0.9356(2) 0.3070(2) 0.0112(9) Uani 1 1 d . . .
N6 N 0.3646(3) 1.0676(2) 0.2360(2) 0.0103(9) Uani 1 1 d . . .
O1 O 0.2855(4) 0.7948(2) 0.8726(3) 0.0575(15) Uani 1 1 d . . .
O2 O 0.1614(3) 0.70435(19) 0.8955(2) 0.0248(9) Uani 1 1 d . . .
O3 O 0.1974(3) 0.8086(2) 0.97740(19) 0.0261(9) Uani 1 1 d . . .
O4 O 0.0994(4) 0.8238(2) 0.8550(2) 0.0475(13) Uani 1 1 d . . .
O5 O -0.2437(3) 0.8044(2) 1.0901(2) 0.0284(10) Uani 1 1 d . . .
O6 O -0.3312(3) 0.7703(2) 0.9678(2) 0.0369(11) Uani 1 1 d . . .
O7 O -0.2914(3) 0.6802(2) 1.0635(2) 0.0369(11) Uani 1 1 d . . .
O8 O -0.1495(3) 0.7344(2) 1.0126(2) 0.0356(11) Uani 1 1 d . . .
C1 C 0.4465(4) 0.8868(3) 0.1480(3) 0.0151(11) Uani 1 1 d . . .
H1 H 0.4695 0.8702 0.1977 0.018 Uiso 1 1 calc R . .
C2 C 0.5057(4) 0.8648(3) 0.0930(3) 0.0192(12) Uani 1 1 d . . .
H2 H 0.5663 0.8336 0.1055 0.023 Uiso 1 1 calc R . .
C3 C 0.4734(4) 0.8899(3) 0.0196(3) 0.0168(12) Uani 1 1 d . . .
H3 H 0.5130 0.8765 -0.0178 0.020 Uiso 1 1 calc R . .
C4 C 0.3807(4) 0.9359(3) 0.0014(3) 0.0113(11) Uani 1 1 d . . .
C5 C 0.3264(4) 0.9543(3) 0.0610(3) 0.0131(11) Uani 1 1 d . . .
C6 C 0.3409(4) 0.9640(3) -0.0739(3) 0.0146(11) Uani 1 1 d . . .
C7 C 0.2466(4) 1.0052(3) -0.0893(3) 0.0167(12) Uani 1 1 d . . .
C8 C 0.1902(4) 1.0256(3) -0.0279(3) 0.0134(11) Uani 1 1 d . . .
C9 C 0.2285(4) 0.9998(3) 0.0461(3) 0.0106(10) Uani 1 1 d . . .
C10 C 0.0982(4) 1.0736(3) -0.0369(3) 0.0171(12) Uani 1 1 d . . .
H10 H 0.0701 1.0930 -0.0847 0.021 Uiso 1 1 calc R . .
C11 C 0.0497(4) 1.0922(3) 0.0239(3) 0.0144(11) Uani 1 1 d . . .
H11 H -0.0103 1.1242 0.0180 0.017 Uiso 1 1 calc R . .
C12 C 0.0927(4) 1.0618(3) 0.0938(3) 0.0127(11) Uani 1 1 d . . .
H12 H 0.0586 1.0730 0.1347 0.015 Uiso 1 1 calc R . .
C13 C 0.4062(5) 0.9461(3) -0.1359(3) 0.0242(13) Uani 1 1 d . . .
H13A H 0.3877 0.8968 -0.1554 0.036 Uiso 1 1 calc R . .
H13B H 0.4831 0.9483 -0.1152 0.036 Uiso 1 1 calc R . .
H13C H 0.3891 0.9820 -0.1763 0.036 Uiso 1 1 calc R . .
C14 C 0.1981(5) 1.0288(3) -0.1688(3) 0.0244(13) Uani 1 1 d . . .
H14A H 0.2232 1.0783 -0.1779 0.037 Uiso 1 1 calc R . .
H14B H 0.1196 1.0289 -0.1749 0.037 Uiso 1 1 calc R . .
H14C H 0.2204 0.9945 -0.2043 0.037 Uiso 1 1 calc R . .
C15 C 0.1573(4) 0.8194(3) 0.1528(3) 0.0133(11) Uani 1 1 d . . .
H15 H 0.2103 0.8173 0.1221 0.016 Uiso 1 1 calc R . .
C16 C 0.0822(4) 0.7602(3) 0.1497(3) 0.0176(12) Uani 1 1 d . . .
H16 H 0.0844 0.7201 0.1169 0.021 Uiso 1 1 calc R . .
C17 C 0.0060(4) 0.7628(3) 0.1958(3) 0.0191(12) Uani 1 1 d . . .
H17 H -0.0426 0.7231 0.1955 0.023 Uiso 1 1 calc R . .
C18 C -0.0005(4) 0.8245(3) 0.2440(3) 0.0126(11) Uani 1 1 d . . .
C19 C 0.0765(4) 0.8811(3) 0.2420(2) 0.0085(10) Uani 1 1 d . . .
C20 C -0.0810(4) 0.8309(3) 0.2923(3) 0.0142(11) Uani 1 1 d . . .
C21 C -0.0857(4) 0.8948(3) 0.3341(3) 0.0160(11) Uani 1 1 d . . .
C22 C -0.0047(4) 0.9527(3) 0.3341(3) 0.0117(11) Uani 1 1 d . . .
C23 C 0.0740(4) 0.9467(3) 0.2875(3) 0.0120(11) Uani 1 1 d . . .
C24 C -0.0008(4) 1.0185(3) 0.3777(3) 0.0157(11) Uani 1 1 d . . .
H24 H -0.0517 1.0257 0.4093 0.019 Uiso 1 1 calc R . .
C25 C 0.0772(4) 1.0721(3) 0.3742(3) 0.0141(11) Uani 1 1 d . . .
H25 H 0.0804 1.1151 0.4038 0.017 Uiso 1 1 calc R . .
C26 C 0.1514(4) 1.0611(3) 0.3258(2) 0.0125(11) Uani 1 1 d . . .
H26 H 0.2037 1.0978 0.3232 0.015 Uiso 1 1 calc R . .
C27 C -0.1580(4) 0.7667(3) 0.2933(3) 0.0216(13) Uani 1 1 d . . .
H27A H -0.2005 0.7745 0.3324 0.032 Uiso 1 1 calc R . .
H27B H -0.1169 0.7211 0.3031 0.032 Uiso 1 1 calc R . .
H27C H -0.2060 0.7632 0.2449 0.032 Uiso 1 1 calc R . .
C28 C -0.1736(4) 0.9089(3) 0.3802(3) 0.0221(13) Uani 1 1 d . . .
H28A H -0.2145 0.9527 0.3614 0.033 Uiso 1 1 calc R . .
H28B H -0.1405 0.9165 0.4325 0.033 Uiso 1 1 calc R . .
H28C H -0.2219 0.8665 0.3763 0.033 Uiso 1 1 calc R . .
C29 C 0.3803(4) 0.8684(3) 0.3400(3) 0.0152(11) Uani 1 1 d . . .
H29 H 0.3286 0.8324 0.3206 0.018 Uiso 1 1 calc R . .
C30 C 0.4600(4) 0.8501(3) 0.4019(3) 0.0150(12) Uani 1 1 d . . .
H30 H 0.4621 0.8025 0.4230 0.018 Uiso 1 1 calc R . .
C31 C 0.5354(4) 0.9028(3) 0.4317(3) 0.0154(12) Uani 1 1 d . . .
H31 H 0.5888 0.8909 0.4735 0.018 Uiso 1 1 calc R . .
C32 C 0.5333(4) 0.9746(3) 0.3999(3) 0.0121(11) Uani 1 1 d . . .
C33 C 0.4509(4) 0.9875(3) 0.3367(2) 0.0097(11) Uani 1 1 d . . .
C34 C 0.6089(4) 1.0345(3) 0.4293(3) 0.0151(11) Uani 1 1 d . . .
C35 C 0.6007(4) 1.1024(3) 0.3943(3) 0.0178(12) Uani 1 1 d . . .
C36 C 0.5192(4) 1.1157(3) 0.3266(3) 0.0141(11) Uani 1 1 d . . .
C37 C 0.5112(4) 1.1823(3) 0.2846(3) 0.0183(12) Uani 1 1 d . . .
H37 H 0.5594 1.2214 0.3004 0.022 Uiso 1 1 calc R . .
C38 C 0.4334(4) 1.1902(3) 0.2207(3) 0.0162(12) Uani 1 1 d . . .
H38 H 0.4293 1.2341 0.1924 0.019 Uiso 1 1 calc R . .
C39 C 0.3602(4) 1.1319(3) 0.1983(3) 0.0159(12) Uani 1 1 d . . .
H39 H 0.3063 1.1383 0.1553 0.019 Uiso 1 1 calc R . .
C40 C 0.6950(4) 1.0186(3) 0.4987(3) 0.0201(12) Uani 1 1 d . . .
H40A H 0.7613 1.0446 0.4944 0.030 Uiso 1 1 calc R . .
H40B H 0.7091 0.9657 0.5023 0.030 Uiso 1 1 calc R . .
H40C H 0.6693 1.0353 0.5434 0.030 Uiso 1 1 calc R . .
C41 C 0.6729(5) 1.1675(3) 0.4245(3) 0.0280(14) Uani 1 1 d . . .
H41A H 0.7050 1.1585 0.4767 0.042 Uiso 1 1 calc R . .
H41B H 0.6298 1.2125 0.4210 0.042 Uiso 1 1 calc R . .
H41C H 0.7298 1.1732 0.3950 0.042 Uiso 1 1 calc R . .
C42 C 0.4436(4) 1.0586(3) 0.2986(3) 0.0101(11) Uani 1 1 d . . .
O9 O 0.0457(4) 0.6449(2) 1.0016(2) 0.0366(11) Uani 1 1 d D . .
H9C H 0.090(4) 0.663(3) 0.964(3) 0.050 Uiso 1 1 d D . .
H9D H -0.011(4) 0.683(3) 0.999(3) 0.050 Uiso 1 1 d D . .

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
Co1 0.0088(3) 0.0084(3) 0.0097(3) 0.0002(3) 0.0017(3) -0.0001(3)
Cl1 0.0227(8) 0.0169(7) 0.0231(7) -0.0017(6) 0.0054(6) 0.0042(5)
Cl2 0.0177(7) 0.0146(7) 0.0233(7) -0.0011(5) -0.0013(6) 0.0013(5)
N1 0.014(2) 0.009(2) 0.009(2) 0.0002(17) 0.0039(18) -0.0023(17)
N2 0.008(2) 0.008(2) 0.011(2) -0.0005(17) 0.0007(17) 0.0009(16)
N3 0.008(2) 0.013(2) 0.008(2) -0.0021(17) 0.0011(17) 0.0001(17)
N4 0.009(2) 0.007(2) 0.008(2) -0.0007(17) -0.0001(17) 0.0016(16)
N5 0.008(2) 0.016(2) 0.011(2) -0.0004(18) 0.0056(18) -0.0008(17)
N6 0.008(2) 0.011(2) 0.012(2) -0.0015(17) 0.0027(18) 0.0002(17)
O1 0.058(3) 0.024(3) 0.109(4) -0.014(3) 0.065(3) -0.009(2)
O2 0.025(2) 0.019(2) 0.028(2) -0.0089(17) 0.0005(18) -0.0079(17)
O3 0.034(2) 0.021(2) 0.019(2) -0.0057(16) -0.0082(18) 0.0022(18)
O4 0.066(3) 0.042(3) 0.025(2) -0.008(2) -0.016(2) 0.030(2)
O5 0.027(2) 0.023(2) 0.036(2) -0.0134(18) 0.0090(19) -0.0051(17)
O6 0.032(3) 0.038(3) 0.035(2) 0.019(2) -0.012(2) 0.0021(19)
O7 0.044(3) 0.024(2) 0.035(2) 0.0079(19) -0.015(2) -0.019(2)
O8 0.024(2) 0.036(3) 0.049(3) -0.014(2) 0.011(2) 0.0149(19)
C1 0.017(3) 0.012(3) 0.015(3) 0.001(2) 0.000(2) 0.000(2)
C2 0.014(3) 0.011(3) 0.035(3) 0.003(2) 0.009(3) 0.006(2)
C3 0.015(3) 0.018(3) 0.020(3) -0.002(2) 0.011(2) 0.001(2)
C4 0.011(3) 0.006(3) 0.017(3) -0.003(2) 0.003(2) -0.004(2)
C5 0.011(3) 0.008(3) 0.020(3) -0.004(2) 0.002(2) -0.0031(19)
C6 0.021(3) 0.011(3) 0.013(3) -0.006(2) 0.006(2) -0.004(2)
C7 0.019(3) 0.015(3) 0.017(3) 0.000(2) 0.005(2) -0.006(2)
C8 0.018(3) 0.005(2) 0.017(3) -0.004(2) 0.002(2) -0.004(2)
C9 0.011(3) 0.008(2) 0.014(3) -0.002(2) 0.001(2) -0.0014(19)
C10 0.016(3) 0.014(3) 0.019(3) 0.003(2) -0.004(2) -0.003(2)
C11 0.006(3) 0.018(3) 0.018(3) -0.001(2) 0.001(2) 0.004(2)
C12 0.006(3) 0.014(3) 0.018(3) -0.005(2) 0.001(2) -0.001(2)
C13 0.030(4) 0.025(3) 0.020(3) -0.006(2) 0.013(3) -0.003(3)
C14 0.031(3) 0.026(3) 0.016(3) 0.003(2) 0.004(3) 0.007(3)
C15 0.015(3) 0.011(3) 0.015(3) -0.005(2) 0.002(2) 0.000(2)
C16 0.020(3) 0.013(3) 0.017(3) -0.010(2) -0.002(2) -0.002(2)
C17 0.018(3) 0.020(3) 0.020(3) -0.003(2) 0.006(2) -0.004(2)
C18 0.013(3) 0.013(3) 0.010(2) 0.001(2) -0.002(2) 0.005(2)
C19 0.010(3) 0.013(3) 0.001(2) -0.0031(19) -0.002(2) 0.004(2)
C20 0.017(3) 0.015(3) 0.008(2) 0.004(2) -0.003(2) -0.002(2)
C21 0.017(3) 0.017(3) 0.014(3) 0.004(2) 0.003(2) 0.006(2)
C22 0.018(3) 0.007(3) 0.008(2) 0.0001(19) -0.002(2) 0.000(2)
C23 0.013(3) 0.012(3) 0.011(2) 0.000(2) 0.002(2) 0.005(2)
C24 0.021(3) 0.015(3) 0.012(3) 0.001(2) 0.007(2) 0.001(2)
C25 0.022(3) 0.009(3) 0.010(3) -0.001(2) 0.001(2) 0.004(2)
C26 0.019(3) 0.010(3) 0.008(2) 0.001(2) 0.001(2) 0.000(2)
C27 0.019(3) 0.026(3) 0.021(3) 0.001(2) 0.008(2) -0.005(2)
C28 0.027(3) 0.019(3) 0.024(3) 0.000(2) 0.014(3) 0.001(2)
C29 0.020(3) 0.009(3) 0.017(3) 0.001(2) 0.005(2) 0.000(2)
C30 0.023(3) 0.010(3) 0.012(3) 0.006(2) 0.002(2) 0.005(2)
C31 0.010(3) 0.022(3) 0.013(3) 0.002(2) 0.000(2) 0.008(2)
C32 0.010(3) 0.017(3) 0.010(2) -0.001(2) 0.005(2) 0.006(2)
C33 0.012(3) 0.012(3) 0.007(2) 0.001(2) 0.004(2) 0.002(2)
C34 0.010(3) 0.021(3) 0.014(3) -0.007(2) 0.001(2) 0.004(2)
C35 0.014(3) 0.023(3) 0.016(3) -0.005(2) 0.002(2) 0.000(2)
C36 0.008(3) 0.014(3) 0.021(3) -0.002(2) 0.004(2) 0.002(2)
C37 0.016(3) 0.012(3) 0.027(3) -0.005(2) 0.003(2) -0.005(2)
C38 0.020(3) 0.010(3) 0.020(3) 0.006(2) 0.006(2) 0.002(2)
C39 0.018(3) 0.011(3) 0.021(3) -0.001(2) 0.008(2) 0.000(2)
C40 0.019(3) 0.022(3) 0.016(3) -0.003(2) -0.004(2) 0.005(2)
C41 0.022(3) 0.022(3) 0.036(3) -0.001(3) -0.005(3) -0.009(3)
C42 0.013(3) 0.011(3) 0.007(2) -0.005(2) 0.002(2) 0.001(2)
O9 0.038(3) 0.041(3) 0.032(2) 0.001(2) 0.011(2) 0.002(2)

_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
Co1 N2 2.113(4) . ?
Co1 N4 2.116(4) . ?
Co1 N3 2.118(4) . ?
Co1 N1 2.119(4) . ?
Co1 N5 2.120(4) . ?
Co1 N6 2.138(4) . ?
Cl1 O4 1.416(4) . ?
Cl1 O1 1.424(4) . ?
Cl1 O3 1.440(4) . ?
Cl1 O2 1.444(4) . ?
Cl2 O6 1.426(4) . ?
Cl2 O7 1.427(4) . ?
Cl2 O5 1.428(4) . ?
Cl2 O8 1.438(4) . ?
N1 C1 1.324(6) . ?
N1 C5 1.352(6) . ?
N2 C12 1.335(6) . ?
N2 C9 1.356(6) . ?
N3 C15 1.323(6) . ?
N3 C19 1.366(6) . ?
N4 C26 1.334(6) . ?
N4 C23 1.362(6) . ?
N5 C29 1.334(6) . ?
N5 C33 1.362(6) . ?
N6 C39 1.329(6) . ?
N6 C42 1.358(6) . ?
C1 C2 1.387(7) . ?
C2 C3 1.376(7) . ?
C3 C4 1.404(7) . ?
C4 C5 1.398(7) . ?
C4 C6 1.439(7) . ?
C5 C9 1.446(7) . ?
C6 C7 1.367(7) . ?
C6 C13 1.521(7) . ?
C7 C8 1.452(7) . ?
C7 C14 1.500(7) . ?
C8 C9 1.399(6) . ?
C8 C10 1.413(7) . ?
C10 C11 1.374(7) . ?
C11 C12 1.379(7) . ?
C15 C16 1.403(7) . ?
C16 C17 1.363(7) . ?
C17 C18 1.410(7) . ?
C18 C19 1.396(7) . ?
C18 C20 1.438(7) . ?
C19 C23 1.430(6) . ?
C20 C21 1.372(7) . ?
C20 C27 1.495(7) . ?
C21 C22 1.442(7) . ?
C21 C28 1.503(7) . ?
C22 C23 1.398(7) . ?
C22 C24 1.405(6) . ?
C24 C25 1.371(7) . ?
C25 C26 1.387(7) . ?
C29 C30 1.383(7) . ?
C30 C31 1.366(7) . ?
C31 C32 1.401(7) . ?
C32 C33 1.399(6) . ?
C32 C34 1.456(7) . ?
C33 C42 1.436(6) . ?
C34 C35 1.361(7) . ?
C34 C40 1.509(7) . ?
C35 C36 1.450(7) . ?
C35 C41 1.508(7) . ?
C36 C37 1.402(7) . ?
C36 C42 1.414(7) . ?
C37 C38 1.363(7) . ?
C38 C39 1.392(7) . ?

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
N2 Co1 N4 100.73(14) . . ?
N2 Co1 N3 91.42(14) . . ?
N4 Co1 N3 77.97(15) . . ?
N2 Co1 N1 78.45(15) . . ?
N4 Co1 N1 172.11(15) . . ?
N3 Co1 N1 94.17(15) . . ?
N2 Co1 N5 167.25(15) . . ?
N4 Co1 N5 88.88(14) . . ?
N3 Co1 N5 98.82(15) . . ?
N1 Co1 N5 93.16(15) . . ?
N2 Co1 N6 92.89(14) . . ?
N4 Co1 N6 95.98(14) . . ?
N3 Co1 N6 173.15(14) . . ?
N1 Co1 N6 91.91(15) . . ?
N5 Co1 N6 77.67(15) . . ?
O4 Cl1 O1 110.5(3) . . ?
O4 Cl1 O3 108.7(2) . . ?
O1 Cl1 O3 110.1(3) . . ?
O4 Cl1 O2 109.7(3) . . ?
O1 Cl1 O2 108.0(2) . . ?
O3 Cl1 O2 109.9(2) . . ?
O6 Cl2 O7 110.0(2) . . ?
O6 Cl2 O5 110.2(2) . . ?
O7 Cl2 O5 108.9(2) . . ?
O6 Cl2 O8 109.8(3) . . ?
O7 Cl2 O8 109.0(3) . . ?
O5 Cl2 O8 109.0(2) . . ?
C1 N1 C5 118.0(4) . . ?
C1 N1 Co1 128.1(3) . . ?
C5 N1 Co1 113.8(3) . . ?
C12 N2 C9 117.9(4) . . ?
C12 N2 Co1 128.4(3) . . ?
C9 N2 Co1 113.6(3) . . ?
C15 N3 C19 118.6(4) . . ?
C15 N3 Co1 127.5(3) . . ?
C19 N3 Co1 113.9(3) . . ?
C26 N4 C23 117.7(4) . . ?
C26 N4 Co1 127.9(3) . . ?
C23 N4 Co1 114.3(3) . . ?
C29 N5 C33 117.6(4) . . ?
C29 N5 Co1 127.4(3) . . ?
C33 N5 Co1 115.0(3) . . ?
C39 N6 C42 118.5(4) . . ?
C39 N6 Co1 128.1(3) . . ?
C42 N6 Co1 113.4(3) . . ?
N1 C1 C2 123.1(5) . . ?
C3 C2 C1 118.9(5) . . ?
C2 C3 C4 119.8(5) . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C6 120.0(4) . . ?
C3 C4 C6 123.3(4) . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 C9 116.7(4) . . ?
C4 C5 C9 119.8(4) . . ?
C7 C6 C4 120.8(4) . . ?
C7 C6 C13 121.1(5) . . ?
C4 C6 C13 118.1(5) . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 C14 121.6(5) . . ?
C8 C7 C14 118.7(5) . . ?
C9 C8 C10 115.9(4) . . ?
C9 C8 C7 120.3(5) . . ?
C10 C8 C7 123.8(5) . . ?
N2 C9 C8 123.4(4) . . ?
N2 C9 C5 117.3(4) . . ?
C8 C9 C5 119.3(4) . . ?
C11 C10 C8 121.1(5) . . ?
C10 C11 C12 118.0(5) . . ?
N2 C12 C11 123.7(5) . . ?
N3 C15 C16 122.2(5) . . ?
C17 C16 C15 118.7(5) . . ?
C16 C17 C18 121.2(5) . . ?
C19 C18 C17 115.8(4) . . ?
C19 C18 C20 120.7(4) . . ?
C17 C18 C20 123.5(5) . . ?
N3 C19 C18 123.4(4) . . ?
N3 C19 C23 117.0(4) . . ?
C18 C19 C23 119.6(4) . . ?
C21 C20 C18 119.7(5) . . ?
C21 C20 C27 122.8(5) . . ?
C18 C20 C27 117.4(4) . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 C28 123.0(5) . . ?
C22 C21 C28 117.1(4) . . ?
C23 C22 C24 115.9(4) . . ?
C23 C22 C21 120.4(4) . . ?
C24 C22 C21 123.6(5) . . ?
N4 C23 C22 123.8(4) . . ?
N4 C23 C19 116.7(4) . . ?
C22 C23 C19 119.4(4) . . ?
C25 C24 C22 120.8(5) . . ?
C24 C25 C26 118.9(5) . . ?
N4 C26 C25 122.8(5) . . ?
N5 C29 C30 122.6(5) . . ?
C31 C30 C29 119.3(5) . . ?
C30 C31 C32 120.8(5) . . ?
C33 C32 C31 115.8(4) . . ?
C33 C32 C34 120.0(4) . . ?
C31 C32 C34 124.2(4) . . ?
N5 C33 C32 123.9(4) . . ?
N5 C33 C42 115.9(4) . . ?
C32 C33 C42 120.2(4) . . ?
C35 C34 C32 119.9(4) . . ?
C35 C34 C40 121.9(5) . . ?
C32 C34 C40 118.2(4) . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 C41 122.2(5) . . ?
C36 C35 C41 116.9(5) . . ?
C37 C36 C42 116.4(4) . . ?
C37 C36 C35 123.9(5) . . ?
C42 C36 C35 119.8(4) . . ?
C38 C37 C36 120.5(5) . . ?
C37 C38 C39 119.4(5) . . ?
N6 C39 C38 122.4(5) . . ?
N6 C42 C36 122.8(4) . . ?
N6 C42 C33 118.0(4) . . ?
C36 C42 C33 119.2(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9C O2 0.993(19) 1.80(2) 2.788(5) 173(5) .
O9 H9D O8 0.979(19) 2.00(2) 2.938(6) 160(4) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.097


data_ni
_database_code_depnum_ccdc_archive 'CCDC 779248'
#TrackingRef '- Complex 5.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'Ni complexes'
;
_chemical_name_common            "'Ni complexes'"
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 Cl2 N6 Ni O9'
_chemical_formula_weight         900.39

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'
Cl Cl 0.1484 0.1585 '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   P21/c

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

_cell_length_a                   12.3533(11)
_cell_length_b                   17.9463(17)
_cell_length_c                   17.7582(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.214(2)
_cell_angle_gamma                90.00
_cell_volume                     3874.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6811
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_T_max  0.9723

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker Smart Apex CCD Diffractometer'
_diffrn_measurement_method       'omega-Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19265
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6811
_reflns_number_gt                4493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?

_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 w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+2.0910P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6811
_refine_ls_number_parameters     553
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.26342(6) 0.97140(4) 0.21021(4) 0.0109(2) Uani 1 d . . .
Cl1 Cl 0.18939(13) 0.78371(9) 0.90025(9) 0.0218(4) Uani 1 d . . .
Cl2 Cl -0.25367(13) 0.74778(9) 1.03384(9) 0.0210(4) Uani 1 d . . .
N1 N 0.3589(4) 0.9309(3) 0.1340(3) 0.0098(11) Uani 1 d . . .
N2 N 0.1807(4) 1.0169(3) 0.1086(3) 0.0113(11) Uani 1 d . . .
N3 N 0.1609(4) 0.8792(3) 0.1992(3) 0.0102(11) Uani 1 d . . .
N4 N 0.1539(4) 1.0016(3) 0.2811(3) 0.0089(11) Uani 1 d . . .
N5 N 0.3741(4) 0.9346(3) 0.3052(3) 0.0118(12) Uani 1 d . . .
N6 N 0.3620(4) 1.0656(3) 0.2350(3) 0.0122(12) Uani 1 d . . .
O1 O 0.2914(4) 0.7942(3) 0.8747(3) 0.0555(18) Uani 1 d . . .
O2 O 0.1641(4) 0.7048(2) 0.8952(3) 0.0270(12) Uani 1 d . . .
O3 O 0.1986(4) 0.8086(3) 0.9782(2) 0.0295(12) Uani 1 d . . .
O4 O 0.1028(4) 0.8250(3) 0.8538(3) 0.0467(15) Uani 1 d . . .
O5 O -0.2417(4) 0.8042(3) 1.0917(3) 0.0313(12) Uani 1 d . . .
O6 O -0.3293(4) 0.7716(3) 0.9682(3) 0.0393(14) Uani 1 d . . .
O7 O -0.2925(4) 0.6809(3) 1.0639(3) 0.0401(14) Uani 1 d . . .
O8 O -0.1488(4) 0.7342(3) 1.0123(3) 0.0409(14) Uani 1 d . . .
C1 C 0.4473(5) 0.8879(3) 0.1485(4) 0.0152(15) Uani 1 d . . .
H1 H 0.4714 0.8719 0.1985 0.018 Uiso 1 calc R . .
C2 C 0.5057(5) 0.8656(4) 0.0919(4) 0.0210(16) Uani 1 d . . .
H2 H 0.5662 0.8342 0.1037 0.025 Uiso 1 calc R . .
C3 C 0.4723(5) 0.8908(3) 0.0187(4) 0.0194(16) Uani 1 d . . .
H3 H 0.5110 0.8771 -0.0195 0.023 Uiso 1 calc R . .
C4 C 0.3803(4) 0.9370(3) 0.0012(3) 0.0111(14) Uani 1 d . . .
C5 C 0.3260(4) 0.9551(3) 0.0614(3) 0.0130(14) Uani 1 d . . .
C6 C 0.3402(5) 0.9649(4) -0.0744(4) 0.0182(15) Uani 1 d . . .
C7 C 0.2454(5) 1.0062(3) -0.0885(3) 0.0162(15) Uani 1 d . . .
C8 C 0.1886(5) 1.0266(3) -0.0260(3) 0.0128(14) Uani 1 d . . .
C9 C 0.2276(5) 1.0010(3) 0.0475(3) 0.0117(14) Uani 1 d . . .
C10 C 0.0969(5) 1.0742(4) -0.0350(4) 0.0180(15) Uani 1 d . . .
H10 H 0.0686 1.0940 -0.0828 0.022 Uiso 1 calc R . .
C11 C 0.0490(5) 1.0916(4) 0.0272(3) 0.0169(15) Uani 1 d . . .
H11 H -0.0116 1.1232 0.0220 0.020 Uiso 1 calc R . .
C12 C 0.0933(5) 1.0608(3) 0.0980(3) 0.0124(14) Uani 1 d . . .
H12 H 0.0599 1.0716 0.1397 0.015 Uiso 1 calc R . .
C13 C 0.4033(5) 0.9473(4) -0.1382(4) 0.0250(17) Uani 1 d . . .
H13A H 0.3802 0.8998 -0.1603 0.037 Uiso 1 calc R . .
H13B H 0.4807 0.9458 -0.1179 0.037 Uiso 1 calc R . .
H13C H 0.3890 0.9852 -0.1769 0.037 Uiso 1 calc R . .
C14 C 0.1954(5) 1.0300(4) -0.1678(3) 0.0247(16) Uani 1 d . . .
H14A H 0.2333 1.0731 -0.1817 0.037 Uiso 1 calc R . .
H14B H 0.1192 1.0417 -0.1697 0.037 Uiso 1 calc R . .
H14C H 0.2017 0.9902 -0.2030 0.037 Uiso 1 calc R . .
C15 C 0.1632(5) 0.8204(3) 0.1542(3) 0.0158(15) Uani 1 d . . .
H15 H 0.2171 0.8184 0.1237 0.019 Uiso 1 calc R . .
C16 C 0.0887(5) 0.7616(3) 0.1503(3) 0.0170(15) Uani 1 d . . .
H16 H 0.0920 0.7216 0.1174 0.020 Uiso 1 calc R . .
C17 C 0.0109(5) 0.7641(3) 0.1959(3) 0.0171(15) Uani 1 d . . .
H17 H -0.0386 0.7249 0.1951 0.020 Uiso 1 calc R . .
C18 C 0.0046(5) 0.8260(3) 0.2447(3) 0.0120(14) Uani 1 d . . .
C19 C 0.0818(5) 0.8817(3) 0.2418(3) 0.0132(14) Uani 1 d . . .
C20 C -0.0784(5) 0.8321(4) 0.2932(3) 0.0163(15) Uani 1 d . . .
C21 C -0.0816(5) 0.8966(4) 0.3347(3) 0.0173(15) Uani 1 d . . .
C22 C -0.0016(5) 0.9541(3) 0.3338(3) 0.0123(14) Uani 1 d . . .
C23 C 0.0791(5) 0.9476(3) 0.2872(3) 0.0123(14) Uani 1 d . . .
C24 C 0.0008(5) 1.0204(4) 0.3770(3) 0.0185(15) Uani 1 d . . .
H24 H -0.0503 1.0276 0.4090 0.022 Uiso 1 calc R . .
C25 C 0.0776(5) 1.0736(4) 0.3719(3) 0.0179(15) Uani 1 d . . .
H25 H 0.0795 1.1171 0.4006 0.021 Uiso 1 calc R . .
C26 C 0.1529(5) 1.0625(3) 0.3237(3) 0.0138(14) Uani 1 d . . .
H26 H 0.2051 1.0993 0.3211 0.017 Uiso 1 calc R . .
C27 C -0.1538(5) 0.7676(4) 0.2953(4) 0.0274(18) Uani 1 d . . .
H27A H -0.1939 0.7742 0.3364 0.041 Uiso 1 calc R . .
H27B H -0.1116 0.7225 0.3032 0.041 Uiso 1 calc R . .
H27C H -0.2044 0.7646 0.2477 0.041 Uiso 1 calc R . .
C28 C -0.1709(5) 0.9096(4) 0.3810(4) 0.0259(17) Uani 1 d . . .
H28A H -0.2096 0.9547 0.3642 0.039 Uiso 1 calc R . .
H28B H -0.1387 0.9140 0.4341 0.039 Uiso 1 calc R . .
H28C H -0.2213 0.8684 0.3742 0.039 Uiso 1 calc R . .
C29 C 0.3795(5) 0.8672(4) 0.3376(3) 0.0157(15) Uani 1 d . . .
H29 H 0.3279 0.8313 0.3181 0.019 Uiso 1 calc R . .
C30 C 0.4610(5) 0.8495(4) 0.4002(3) 0.0182(15) Uani 1 d . . .
H30 H 0.4640 0.8019 0.4212 0.022 Uiso 1 calc R . .
C31 C 0.5363(5) 0.9022(4) 0.4307(4) 0.0202(16) Uani 1 d . . .
H31 H 0.5903 0.8903 0.4725 0.024 Uiso 1 calc R . .
C32 C 0.5326(5) 0.9742(4) 0.3991(3) 0.0128(14) Uani 1 d . . .
C33 C 0.4492(5) 0.9868(3) 0.3353(3) 0.0122(14) Uani 1 d . . .
C34 C 0.6073(5) 1.0334(4) 0.4284(3) 0.0153(14) Uani 1 d . . .
C35 C 0.5967(5) 1.1020(4) 0.3942(4) 0.0187(15) Uani 1 d . . .
C36 C 0.5169(5) 1.1143(4) 0.3265(3) 0.0153(15) Uani 1 d . . .
C37 C 0.5065(5) 1.1817(3) 0.2847(4) 0.0177(15) Uani 1 d . . .
H37 H 0.5530 1.2214 0.3014 0.021 Uiso 1 calc R . .
C38 C 0.4291(5) 1.1893(4) 0.2200(4) 0.0187(15) Uani 1 d . . .
H38 H 0.4245 1.2331 0.1917 0.022 Uiso 1 calc R . .
C39 C 0.3566(5) 1.1302(3) 0.1968(3) 0.0134(14) Uani 1 d . . .
H39 H 0.3029 1.1361 0.1533 0.016 Uiso 1 calc R . .
C40 C 0.6941(5) 1.0191(4) 0.4987(3) 0.0204(16) Uani 1 d . . .
H40A H 0.7636 1.0382 0.4903 0.031 Uiso 1 calc R . .
H40B H 0.7003 0.9664 0.5082 0.031 Uiso 1 calc R . .
H40C H 0.6735 1.0435 0.5421 0.031 Uiso 1 calc R . .
C41 C 0.6687(5) 1.1670(4) 0.4253(4) 0.0272(17) Uani 1 d . . .
H41A H 0.7061 1.1556 0.4761 0.041 Uiso 1 calc R . .
H41B H 0.6240 1.2106 0.4266 0.041 Uiso 1 calc R . .
H41C H 0.7219 1.1761 0.3929 0.041 Uiso 1 calc R . .
C42 C 0.4425(4) 1.0581(3) 0.2973(3) 0.0099(14) Uani 1 d . . .
O9 O 0.0473(4) 0.6450(3) 1.0022(3) 0.0384(14) Uani 1 d D . .
H9C H 0.086(4) 0.665(3) 0.963(3) 0.050 Uiso 1 d D . .
H9D H -0.014(4) 0.679(3) 1.003(4) 0.050 Uiso 1 d D . .

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 0.0097(4) 0.0119(4) 0.0109(4) 0.0000(4) 0.0013(3) -0.0002(4)
Cl1 0.0230(9) 0.0196(9) 0.0229(10) -0.0006(8) 0.0044(8) 0.0043(8)
Cl2 0.0203(9) 0.0169(9) 0.0234(10) -0.0005(8) -0.0025(7) -0.0007(7)
N1 0.009(2) 0.010(3) 0.010(3) -0.005(2) 0.000(2) -0.004(2)
N2 0.013(3) 0.010(3) 0.009(3) 0.004(2) -0.002(2) 0.000(2)
N3 0.008(3) 0.010(3) 0.011(3) 0.001(2) -0.002(2) 0.005(2)
N4 0.005(2) 0.011(3) 0.009(3) 0.000(2) -0.002(2) 0.001(2)
N5 0.008(3) 0.016(3) 0.013(3) 0.004(2) 0.009(2) 0.003(2)
N6 0.010(3) 0.014(3) 0.012(3) -0.002(2) 0.000(2) 0.001(2)
O1 0.053(4) 0.023(3) 0.109(5) -0.009(3) 0.062(4) -0.005(3)
O2 0.029(3) 0.019(3) 0.032(3) -0.007(2) 0.003(2) -0.006(2)
O3 0.039(3) 0.027(3) 0.019(3) -0.010(2) -0.004(2) -0.001(2)
O4 0.060(4) 0.049(4) 0.023(3) -0.007(3) -0.015(3) 0.030(3)
O5 0.032(3) 0.027(3) 0.035(3) -0.014(2) 0.007(2) -0.005(2)
O6 0.037(3) 0.039(3) 0.033(3) 0.022(3) -0.018(2) 0.003(3)
O7 0.053(3) 0.028(3) 0.033(3) 0.009(3) -0.009(3) -0.020(3)
O8 0.029(3) 0.045(4) 0.051(4) -0.009(3) 0.014(3) 0.014(3)
C1 0.012(3) 0.016(4) 0.017(4) 0.001(3) -0.001(3) 0.003(3)
C2 0.011(3) 0.018(4) 0.034(5) 0.003(3) 0.004(3) 0.005(3)
C3 0.021(4) 0.017(4) 0.023(4) -0.008(3) 0.012(3) -0.001(3)
C4 0.008(3) 0.010(3) 0.015(4) -0.001(3) 0.001(3) 0.001(3)
C5 0.006(3) 0.013(4) 0.018(4) -0.006(3) -0.003(3) -0.002(3)
C6 0.023(4) 0.015(4) 0.017(4) -0.006(3) 0.004(3) -0.015(3)
C7 0.016(3) 0.018(4) 0.013(4) 0.001(3) -0.002(3) -0.012(3)
C8 0.012(3) 0.014(3) 0.012(3) 0.000(3) -0.001(3) -0.001(3)
C9 0.010(3) 0.009(3) 0.014(4) -0.003(3) -0.002(3) -0.003(3)
C10 0.019(3) 0.020(4) 0.013(4) 0.001(3) -0.002(3) -0.006(3)
C11 0.010(3) 0.019(4) 0.021(4) -0.002(3) 0.003(3) 0.011(3)
C12 0.015(3) 0.011(3) 0.012(3) -0.008(3) 0.004(3) -0.001(3)
C13 0.026(4) 0.031(4) 0.020(4) -0.005(3) 0.011(3) -0.008(3)
C14 0.024(4) 0.035(4) 0.017(4) -0.001(3) 0.008(3) 0.000(4)
C15 0.014(3) 0.019(4) 0.013(4) -0.001(3) -0.004(3) -0.001(3)
C16 0.025(4) 0.015(4) 0.012(4) -0.011(3) 0.005(3) 0.000(3)
C17 0.018(3) 0.014(4) 0.018(4) -0.006(3) 0.001(3) -0.006(3)
C18 0.011(3) 0.011(3) 0.011(3) 0.000(3) -0.006(3) 0.000(3)
C19 0.017(3) 0.013(4) 0.007(3) -0.003(3) -0.004(3) 0.002(3)
C20 0.016(3) 0.017(4) 0.014(4) 0.007(3) -0.001(3) -0.002(3)
C21 0.018(3) 0.021(4) 0.012(4) 0.002(3) 0.002(3) 0.008(3)
C22 0.014(3) 0.008(3) 0.014(4) -0.002(3) 0.001(3) 0.001(3)
C23 0.009(3) 0.018(4) 0.009(3) 0.002(3) 0.000(3) 0.004(3)
C24 0.019(3) 0.021(4) 0.017(4) 0.002(3) 0.004(3) 0.006(3)
C25 0.026(4) 0.013(4) 0.015(4) 0.000(3) 0.003(3) 0.005(3)
C26 0.016(3) 0.013(4) 0.009(3) 0.000(3) -0.005(3) 0.000(3)
C27 0.029(4) 0.024(4) 0.031(4) -0.004(3) 0.009(4) -0.011(3)
C28 0.027(4) 0.022(4) 0.033(4) 0.000(3) 0.015(3) 0.003(3)
C29 0.019(3) 0.014(4) 0.014(4) 0.001(3) 0.004(3) 0.001(3)
C30 0.030(4) 0.010(4) 0.015(4) 0.002(3) 0.005(3) 0.007(3)
C31 0.013(3) 0.031(4) 0.015(4) 0.001(3) -0.001(3) 0.007(3)
C32 0.016(3) 0.017(4) 0.007(3) 0.003(3) 0.006(3) 0.009(3)
C33 0.018(3) 0.010(4) 0.010(3) 0.002(3) 0.005(3) 0.002(3)
C34 0.012(3) 0.021(4) 0.012(3) -0.002(3) 0.000(3) 0.002(3)
C35 0.022(4) 0.016(4) 0.019(4) -0.001(3) 0.008(3) -0.003(3)
C36 0.009(3) 0.021(4) 0.016(4) 0.002(3) 0.001(3) 0.002(3)
C37 0.010(3) 0.013(4) 0.030(4) -0.002(3) 0.003(3) -0.005(3)
C38 0.022(4) 0.011(4) 0.024(4) 0.005(3) 0.005(3) -0.004(3)
C39 0.011(3) 0.014(4) 0.015(4) 0.004(3) 0.003(3) 0.003(3)
C40 0.016(3) 0.031(4) 0.013(4) -0.002(3) -0.001(3) 0.003(3)
C41 0.032(4) 0.018(4) 0.029(4) 0.002(3) -0.003(3) -0.005(3)
C42 0.007(3) 0.013(3) 0.009(3) -0.003(3) 0.000(3) 0.005(3)
O9 0.042(3) 0.041(4) 0.033(3) 0.000(3) 0.009(3) -0.004(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 N3 2.072(5) . ?
Ni1 N4 2.077(5) . ?
Ni1 N2 2.078(5) . ?
Ni1 N1 2.078(4) . ?
Ni1 N5 2.081(5) . ?
Ni1 N6 2.085(5) . ?
Cl1 O1 1.425(5) . ?
Cl1 O4 1.436(5) . ?
Cl1 O3 1.441(4) . ?
Cl1 O2 1.450(5) . ?
Cl2 O6 1.424(5) . ?
Cl2 O7 1.430(5) . ?
Cl2 O5 1.431(5) . ?
Cl2 O8 1.435(5) . ?
N1 C1 1.324(7) . ?
N1 C5 1.353(7) . ?
N2 C12 1.322(7) . ?
N2 C9 1.348(7) . ?
N3 C15 1.327(7) . ?
N3 C19 1.338(7) . ?
N4 C26 1.331(7) . ?
N4 C23 1.357(7) . ?
N5 C29 1.336(7) . ?
N5 C33 1.360(7) . ?
N6 C39 1.339(7) . ?
N6 C42 1.357(7) . ?
C1 C2 1.396(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(8) . ?
C4 C6 1.436(8) . ?
C5 C9 1.453(8) . ?
C6 C7 1.372(8) . ?
C6 C13 1.518(8) . ?
C7 C8 1.460(8) . ?
C7 C14 1.496(8) . ?
C8 C9 1.387(8) . ?
C8 C10 1.406(8) . ?
C10 C11 1.378(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.394(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.419(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(8) . ?
C18 C20 1.456(8) . ?
C19 C23 1.434(8) . ?
C20 C21 1.377(8) . ?
C20 C27 1.489(8) . ?
C21 C22 1.431(8) . ?
C21 C28 1.507(8) . ?
C22 C23 1.409(8) . ?
C22 C24 1.413(8) . ?
C24 C25 1.361(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.398(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.407(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.407(8) . ?
C32 C34 1.443(8) . ?
C33 C42 1.442(8) . ?
C34 C35 1.369(9) . ?
C34 C40 1.517(8) . ?
C35 C36 1.430(8) . ?
C35 C41 1.511(8) . ?
C36 C42 1.401(8) . ?
C36 C37 1.415(8) . ?
C37 C38 1.364(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.401(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O9 H9C 0.99(2) . ?
O9 H9D 0.98(2) . ?

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
N3 Ni1 N4 79.20(18) . . ?
N3 Ni1 N2 91.95(18) . . ?
N4 Ni1 N2 98.67(18) . . ?
N3 Ni1 N1 93.87(18) . . ?
N4 Ni1 N1 172.85(18) . . ?
N2 Ni1 N1 79.67(19) . . ?
N3 Ni1 N5 97.21(19) . . ?
N4 Ni1 N5 89.81(17) . . ?
N2 Ni1 N5 168.56(18) . . ?
N1 Ni1 N5 92.83(18) . . ?
N3 Ni1 N6 172.81(18) . . ?
N4 Ni1 N6 94.54(18) . . ?
N2 Ni1 N6 92.49(19) . . ?
N1 Ni1 N6 92.49(18) . . ?
N5 Ni1 N6 79.12(19) . . ?
O1 Cl1 O4 111.1(3) . . ?
O1 Cl1 O3 110.0(3) . . ?
O4 Cl1 O3 108.4(3) . . ?
O1 Cl1 O2 107.6(3) . . ?
O4 Cl1 O2 109.8(3) . . ?
O3 Cl1 O2 110.0(3) . . ?
O6 Cl2 O7 110.0(3) . . ?
O6 Cl2 O5 110.2(3) . . ?
O7 Cl2 O5 108.9(3) . . ?
O6 Cl2 O8 109.0(3) . . ?
O7 Cl2 O8 109.6(3) . . ?
O5 Cl2 O8 109.2(3) . . ?
C1 N1 C5 118.0(5) . . ?
C1 N1 Ni1 128.4(4) . . ?
C5 N1 Ni1 113.5(4) . . ?
C12 N2 C9 117.9(5) . . ?
C12 N2 Ni1 128.4(4) . . ?
C9 N2 Ni1 113.6(4) . . ?
C15 N3 C19 117.6(5) . . ?
C15 N3 Ni1 127.8(4) . . ?
C19 N3 Ni1 114.5(4) . . ?
C26 N4 C23 117.8(5) . . ?
C26 N4 Ni1 129.2(4) . . ?
C23 N4 Ni1 112.8(4) . . ?
C29 N5 C33 118.4(5) . . ?
C29 N5 Ni1 127.7(4) . . ?
C33 N5 Ni1 113.9(4) . . ?
C39 N6 C42 117.6(5) . . ?
C39 N6 Ni1 128.3(4) . . ?
C42 N6 Ni1 114.0(4) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 116.8(6) . . ?
C5 C4 C6 120.1(5) . . ?
C3 C4 C6 123.1(6) . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 C9 116.4(5) . . ?
C4 C5 C9 120.2(6) . . ?
C7 C6 C4 120.0(5) . . ?
C7 C6 C13 120.8(6) . . ?
C4 C6 C13 119.2(6) . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 C14 121.5(6) . . ?
C8 C7 C14 118.1(5) . . ?
C9 C8 C10 116.5(5) . . ?
C9 C8 C7 119.9(5) . . ?
C10 C8 C7 123.5(6) . . ?
N2 C9 C8 124.0(5) . . ?
N2 C9 C5 116.8(5) . . ?
C8 C9 C5 119.2(5) . . ?
C11 C10 C8 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C8 C10 H10 120.0 . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 123.0(5) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 123.2(6) . . ?
N3 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 118.3(6) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 115.4(5) . . ?
C19 C18 C20 121.9(6) . . ?
C17 C18 C20 122.6(6) . . ?
N3 C19 C18 124.9(6) . . ?
N3 C19 C23 115.9(5) . . ?
C18 C19 C23 119.2(5) . . ?
C21 C20 C18 118.0(6) . . ?
C21 C20 C27 124.2(6) . . ?
C18 C20 C27 117.8(6) . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 C28 121.1(6) . . ?
C22 C21 C28 117.9(6) . . ?
C23 C22 C24 116.2(6) . . ?
C23 C22 C21 120.6(5) . . ?
C24 C22 C21 123.3(5) . . ?
N4 C23 C22 123.3(5) . . ?
N4 C23 C19 117.4(5) . . ?
C22 C23 C19 119.2(6) . . ?
C25 C24 C22 120.1(6) . . ?
C25 C24 H24 119.9 . . ?
C22 C24 H24 119.9 . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N4 C26 C25 123.0(6) . . ?
N4 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 121.5(6) . . ?
N5 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 115.9(6) . . ?
C31 C32 C34 124.0(6) . . ?
C33 C32 C34 120.1(6) . . ?
N5 C33 C32 123.9(5) . . ?
N5 C33 C42 116.6(5) . . ?
C32 C33 C42 119.5(6) . . ?
C35 C34 C32 119.9(6) . . ?
C35 C34 C40 121.0(6) . . ?
C32 C34 C40 119.1(6) . . ?
C34 C35 C36 120.5(6) . . ?
C34 C35 C41 121.9(6) . . ?
C36 C35 C41 117.5(6) . . ?
C42 C36 C37 115.4(6) . . ?
C42 C36 C35 120.7(6) . . ?
C37 C36 C35 123.9(6) . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.3(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
N6 C39 C38 122.2(6) . . ?
N6 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 C36 124.6(6) . . ?
N6 C42 C33 116.3(5) . . ?
C36 C42 C33 119.1(5) . . ?
H9C O9 H9D 105(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9C O2 0.99(2) 1.81(2) 2.797(6) 176(6) .
O9 H9D O8 0.98(2) 1.97(2) 2.936(7) 170(5) .

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.108