# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 Co N4 O10'
_chemical_formula_weight         793.67

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'
Co Co 0.3494 0.9721 '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'

_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                   22.625(2)
_cell_length_b                   14.9276(13)
_cell_length_c                   30.645(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.963(4)
_cell_angle_gamma                90.00
_cell_volume                     8047.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5087
_cell_measurement_theta_min      0.986
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      1.310
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8839
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54676
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         27.52
_reflns_number_total             18268
_reflns_number_gt                8584
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/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         18268
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1639
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
Co2 Co 0.06757(2) 0.74605(3) 0.652850(19) 0.03435(14) Uani 1 1 d . . .
O5 O 0.03367(13) 0.61155(16) 0.64555(11) 0.0543(8) Uani 1 1 d . . .
H5B H 0.0452 0.5946 0.6765 0.081 Uiso 1 1 d R . .
H5A H -0.0141 0.6076 0.6198 0.081 Uiso 1 1 d R . .
O6 O 0.11132(14) 0.7426(2) 0.73663(11) 0.0388(6) Uani 1 1 d . . .
O7 O 0.10944(15) 0.87774(16) 0.66676(12) 0.0548(7) Uani 1 1 d . . .
H7A H 0.1328 0.8950 0.7046 0.082 Uiso 1 1 d R . .
H7B H 0.0681 0.9177 0.6412 0.082 Uiso 1 1 d R . .
O8 O 0.02698(14) 0.74644(17) 0.56842(10) 0.0526(7) Uani 1 1 d . . .
H8B H 0.0114 0.7988 0.5549 0.079 Uiso 1 1 d R . .
H8A H -0.0095 0.7094 0.5491 0.079 Uiso 1 1 d R . .
N1 N 0.17190(15) 0.69305(19) 0.67737(13) 0.0382(7) Uani 1 1 d . . .
N2 N 0.29205(15) 0.65560(19) 0.72962(12) 0.0365(7) Uani 1 1 d . . .
N3 N -0.04284(16) 0.7850(2) 0.62240(14) 0.0507(9) Uani 1 1 d . . .
N8 N 0.83444(16) 0.6860(2) 1.06561(13) 0.0462(8) Uani 1 1 d . . .
C1 C 0.52520(18) 0.6512(2) 0.86902(16) 0.0351(9) Uani 1 1 d . . .
C2 C 0.37150(18) 0.6540(2) 0.77683(15) 0.0348(8) Uani 1 1 d . . .
C3 C 0.60725(18) 0.6541(2) 0.91901(15) 0.0335(8) Uani 1 1 d . . .
C4 C 0.39406(19) 0.6644(2) 0.82985(16) 0.0392(9) Uani 1 1 d . . .
H4 H 0.3580 0.6722 0.8349 0.047 Uiso 1 1 calc R . .
C5 C 0.70636(19) 0.6291(2) 1.01755(16) 0.0393(9) Uani 1 1 d . . .
H5 H 0.7220 0.6058 1.0515 0.047 Uiso 1 1 calc R . .
C6 C 0.47010(18) 0.6631(2) 0.87549(15) 0.0365(9) Uani 1 1 d . . .
H6 H 0.4850 0.6704 0.9113 0.044 Uiso 1 1 calc R . .
C7 C 0.63260(18) 0.6219(2) 0.97069(15) 0.0352(9) Uani 1 1 d . . .
H7 H 0.5980 0.5944 0.9733 0.042 Uiso 1 1 calc R . .
C9 C 0.5012(2) 0.6388(3) 0.81545(18) 0.0558(12) Uani 1 1 d . . .
H9 H 0.5369 0.6294 0.8101 0.067 Uiso 1 1 calc R . .
C10 C 0.4249(2) 0.6401(3) 0.76967(17) 0.0545(12) Uani 1 1 d . . .
H10 H 0.4096 0.6315 0.7338 0.065 Uiso 1 1 calc R . .
C11 C 0.75829(19) 0.6716(2) 1.01460(16) 0.0391(9) Uani 1 1 d . . .
C12 C 0.7355(2) 0.7018(3) 0.96397(17) 0.0489(11) Uani 1 1 d . . .
H12 H 0.7706 0.7285 0.9616 0.059 Uiso 1 1 calc R . .
C13 C 0.66169(19) 0.6928(2) 0.91687(17) 0.0439(10) Uani 1 1 d . . .
H13 H 0.6472 0.7129 0.8826 0.053 Uiso 1 1 calc R . .
C14 C 0.24059(18) 0.7111(2) 0.72309(15) 0.0347(8) Uani 1 1 d . . .
H14 H 0.2522 0.7568 0.7480 0.042 Uiso 1 1 calc R . .
C15 C 0.2534(2) 0.5987(3) 0.68480(17) 0.0535(11) Uani 1 1 d . . .
H15 H 0.2739 0.5523 0.6778 0.064 Uiso 1 1 calc R . .
C16 C 0.1799(2) 0.6227(3) 0.65276(17) 0.0520(11) Uani 1 1 d . . .
H16 H 0.1405 0.5957 0.6191 0.062 Uiso 1 1 calc R . .
C75 C -0.10130(19) 0.8073(2) 0.57175(17) 0.0438(10) Uani 1 1 d . . .
H75 H -0.0991 0.8174 0.5429 0.053 Uiso 1 1 calc R . .
C76 C 0.8524(3) 0.7109(4) 1.1156(2) 0.097(2) Uani 1 1 d . . .
H76 H 0.8198 0.7151 1.1243 0.116 Uiso 1 1 calc R . .
C80 C -0.0719(2) 0.7717(4) 0.6497(2) 0.098(2) Uani 1 1 d . . .
H80 H -0.0435 0.7532 0.6868 0.118 Uiso 1 1 calc R . .
Co1 Co 0.08429(2) 0.25145(3) 0.661912(19) 0.03221(13) Uani 1 1 d . . .
O14 O 0.03863(13) 0.12168(15) 0.64804(10) 0.0433(6) Uani 1 1 d . . .
H14B H 0.0449 0.1047 0.6772 0.065 Uiso 1 1 d R . .
H14A H -0.0086 0.1227 0.6202 0.065 Uiso 1 1 d R . .
O15 O 0.10818(12) 0.25011(14) 0.74046(9) 0.0352(5) Uani 1 1 d . . .
H15B H 0.0914 0.1943 0.7449 0.053 Uiso 1 1 d R . .
H15A H 0.0819 0.2987 0.7421 0.053 Uiso 1 1 d R . .
O16 O 0.13555(12) 0.37944(15) 0.67742(10) 0.0422(6) Uani 1 1 d . . .
H16A H 0.1573 0.3987 0.7147 0.063 Uiso 1 1 d R . .
H16B H 0.0976 0.4217 0.6507 0.063 Uiso 1 1 d R . .
O17 O 0.05062(13) 0.25244(17) 0.57968(10) 0.0499(7) Uani 1 1 d . . .
H17A H 0.0241 0.1979 0.5608 0.075 Uiso 1 1 d R . .
H17B H 0.0949 0.2568 0.5821 0.075 Uiso 1 1 d R . .
N4 N -0.01922(15) 0.31476(19) 0.62919(13) 0.0400(8) Uani 1 1 d . . .
N5 N 0.18808(15) 0.19062(19) 0.69253(13) 0.0418(8) Uani 1 1 d . . .
N6 N 0.30927(15) 0.15668(19) 0.74429(13) 0.0391(7) Uani 1 1 d . . .
N7 N 0.85857(15) 0.15052(19) 1.07260(13) 0.0405(8) Uani 1 1 d . . .
C17 C 0.1974(2) 0.1199(3) 0.66831(18) 0.0615(13) Uani 1 1 d . . .
H17 H 0.1583 0.0916 0.6351 0.074 Uiso 1 1 calc R . .
C18 C 0.25611(18) 0.2109(2) 0.73729(15) 0.0375(9) Uani 1 1 d . . .
H18 H 0.2669 0.2573 0.7616 0.045 Uiso 1 1 calc R . .
C19 C 0.4418(2) 0.1538(3) 0.78297(17) 0.0628(13) Uani 1 1 d . . .
H19 H 0.4265 0.1519 0.7468 0.075 Uiso 1 1 calc R . .
C20 C 0.38926(18) 0.1577(2) 0.79108(16) 0.0373(9) Uani 1 1 d . . .
C21 C 0.41248(18) 0.1613(2) 0.84462(15) 0.0377(9) Uani 1 1 d . . .
H21 H 0.3765 0.1647 0.8501 0.045 Uiso 1 1 calc R . .
C22 C 0.48861(18) 0.1599(2) 0.89020(15) 0.0376(9) Uani 1 1 d . . .
H22 H 0.5036 0.1611 0.9263 0.045 Uiso 1 1 calc R . .
C23 C 0.54364(18) 0.1567(2) 0.88295(16) 0.0345(8) Uani 1 1 d . . .
C24 C 0.5182(2) 0.1527(3) 0.82894(17) 0.0621(13) Uani 1 1 d . . .
H24 H 0.5536 0.1491 0.8230 0.075 Uiso 1 1 calc R . .
C25 C 0.62591(18) 0.1560(2) 0.93232(16) 0.0345(8) Uani 1 1 d . . .
C26 C 0.65100(17) 0.1197(2) 0.98294(15) 0.0324(8) Uani 1 1 d . . .
H26 H 0.6156 0.0950 0.9856 0.039 Uiso 1 1 calc R . .
C27 C 0.72663(18) 0.1190(2) 1.02954(15) 0.0366(9) Uani 1 1 d . . .
H27 H 0.7418 0.0956 1.0633 0.044 Uiso 1 1 calc R . .
C28 C 0.77975(18) 0.1534(2) 1.02559(16) 0.0373(9) Uani 1 1 d . . .
C29 C 0.7564(2) 0.1900(3) 0.97558(18) 0.0519(11) Uani 1 1 d . . .
H29 H 0.7919 0.2141 0.9729 0.062 Uiso 1 1 calc R . .
C30 C 0.68024(19) 0.1908(2) 0.92963(16) 0.0458(10) Uani 1 1 d . . .
H30 H 0.6650 0.2154 0.8961 0.055 Uiso 1 1 calc R . .
C77 C -0.08602(19) 0.2956(2) 0.58198(16) 0.0421(9) Uani 1 1 d . . .
H77 H -0.0946 0.2505 0.5577 0.051 Uiso 1 1 calc R . .
C78 C -0.03119(19) 0.3862(3) 0.65068(18) 0.0536(11) Uani 1 1 d . . .
H78 H 0.0068 0.4154 0.6839 0.064 Uiso 1 1 calc R . .
C79 C 0.2713(2) 0.0982(3) 0.69987(18) 0.0633(14) Uani 1 1 d . . .
H79 H 0.2925 0.0526 0.6930 0.076 Uiso 1 1 calc R . .
C81 C 0.8942(2) 0.0912(3) 1.11719(19) 0.0593(13) Uani 1 1 d . . .
H81 H 0.8717 0.0456 1.1229 0.071 Uiso 1 1 calc R . .
O1 O 0.78737(14) 0.37764(16) 1.19858(11) 0.0480(7) Uani 1 1 d . . .
O2 O 0.85696(13) 0.49290(15) 1.25448(11) 0.0454(7) Uani 1 1 d . . .
O3 O 0.13527(15) 1.01181(16) 0.74152(12) 0.0568(8) Uani 1 1 d . . .
O4 O 0.19203(17) 1.12095(18) 0.80602(12) 0.0748(10) Uani 1 1 d . . .
O18 O 0.52696(14) 0.89414(17) 0.95783(12) 0.0522(7) Uani 1 1 d . . .
O19 O 0.46322(14) 0.60884(17) 1.03685(12) 0.0524(7) Uani 1 1 d . . .
C53 C 0.61802(18) 0.6343(2) 1.08263(14) 0.0294(8) Uani 1 1 d . . .
C54 C 0.51248(18) 0.8243(2) 0.97851(14) 0.0280(8) Uani 1 1 d . . .
C55 C 0.61044(17) 0.5419(2) 1.07790(14) 0.0324(8) Uani 1 1 d . . .
H55 H 0.5648 0.5167 1.0475 0.039 Uiso 1 1 calc R . .
C56 C 0.37279(18) 0.8675(2) 0.91200(14) 0.0299(8) Uani 1 1 d . . .
C57 C 0.43581(17) 0.8083(2) 0.95482(14) 0.0278(8) Uani 1 1 d . . .
C58 C 0.73785(18) 0.5221(2) 1.16495(14) 0.0292(8) Uani 1 1 d . . .
C59 C 0.68770(18) 0.6698(2) 1.12840(14) 0.0331(8) Uani 1 1 d . . .
H59 H 0.6950 0.7315 1.1318 0.040 Uiso 1 1 calc R . .
C60 C 0.56926(17) 0.7684(2) 1.01908(14) 0.0308(8) Uani 1 1 d . . .
H60 H 0.6191 0.7805 1.0339 0.037 Uiso 1 1 calc R . .
C61 C 0.66957(19) 0.4865(2) 1.11763(15) 0.0346(9) Uani 1 1 d . . .
H61 H 0.6639 0.4247 1.1129 0.042 Uiso 1 1 calc R . .
C62 C 0.55496(17) 0.6939(2) 1.03890(14) 0.0295(8) Uani 1 1 d . . .
C63 C 0.37932(18) 0.9601(2) 0.91807(14) 0.0344(8) Uani 1 1 d . . .
H63 H 0.4248 0.9854 0.9485 0.041 Uiso 1 1 calc R . .
C64 C 0.31938(19) 1.0144(2) 0.87970(15) 0.0354(9) Uani 1 1 d . . .
H64 H 0.3242 1.0760 0.8854 0.042 Uiso 1 1 calc R . .
C65 C 0.74610(17) 0.6136(2) 1.16888(14) 0.0315(8) Uani 1 1 d . . .
H65 H 0.7918 0.6385 1.1993 0.038 Uiso 1 1 calc R . .
C66 C 0.30349(18) 0.8320(2) 0.86623(14) 0.0327(8) Uani 1 1 d . . .
H66 H 0.2970 0.7702 0.8626 0.039 Uiso 1 1 calc R . .
C67 C 0.47855(18) 0.6776(2) 1.01523(14) 0.0300(8) Uani 1 1 d . . .
C68 C 0.42196(17) 0.7342(2) 0.97474(14) 0.0304(8) Uani 1 1 d . . .
H68 H 0.3722 0.7224 0.9600 0.036 Uiso 1 1 calc R . .
C69 C 0.25118(19) 0.9794(2) 0.83227(15) 0.0345(9) Uani 1 1 d . . .
C70 C 0.24354(19) 0.8876(2) 0.82573(15) 0.0351(8) Uani 1 1 d . . .
H70 H 0.1986 0.8627 0.7944 0.042 Uiso 1 1 calc R . .
C71 C 0.79930(19) 0.4594(2) 1.20989(16) 0.0351(8) Uani 1 1 d . . .
C72 C 0.1869(2) 1.0415(3) 0.78950(17) 0.0447(10) Uani 1 1 d . . .
C73 C 0.5967(2) 0.8940(3) 0.9678(2) 0.0612(13) Uani 1 1 d . . .
H73A H 0.6377 0.8974 1.0074 0.092 Uiso 1 1 calc R . .
H73B H 0.5989 0.9446 0.9495 0.092 Uiso 1 1 calc R . .
H73C H 0.6012 0.8398 0.9532 0.092 Uiso 1 1 calc R . .
C74 C 0.3928(3) 0.6093(3) 1.0260(2) 0.0680(14) Uani 1 1 d . . .
H74A H 0.3807 0.6694 1.0292 0.102 Uiso 1 1 calc R . .
H74B H 0.3958 0.5717 1.0528 0.102 Uiso 1 1 calc R . .
H74C H 0.3539 0.5872 0.9888 0.102 Uiso 1 1 calc R . .
O9 O 0.8920(2) 0.9242(3) 1.04907(18) 0.1230(18) Uani 1 1 d . . .
O10 O 0.60899(13) 0.90458(19) 0.73676(11) 0.0524(7) Uani 1 1 d . . .
O11 O 0.38770(13) 0.90435(19) 0.76169(11) 0.0540(7) Uani 1 1 d . . .
O12 O 0.08753(17) 0.9310(2) 0.45896(15) 0.0835(11) Uani 1 1 d . . .
O13 O 0.05776(16) 0.8508(3) 0.50348(13) 0.0894(12) Uani 1 1 d . . .
O20 O 0.93998(18) 0.8934(3) 1.00550(15) 0.1087(15) Uani 1 1 d . . .
C31 C 0.33826(18) 0.8999(2) 0.65118(14) 0.0326(8) Uani 1 1 d . . .
C32 C 0.42034(18) 0.8997(2) 0.70242(15) 0.0339(8) Uani 1 1 d . . .
C33 C 0.57627(17) 0.9014(2) 0.79593(15) 0.0330(8) Uani 1 1 d . . .
C34 C 0.65784(18) 0.9041(2) 0.84835(15) 0.0336(8) Uani 1 1 d . . .
C35 C 0.55325(19) 0.9018(2) 0.74228(16) 0.0368(9) Uani 1 1 d . . .
C36 C 0.51976(19) 0.9000(2) 0.80200(16) 0.0391(9) Uani 1 1 d . . .
H36 H 0.5344 0.8984 0.8379 0.047 Uiso 1 1 calc R . .
C37 C 0.28543(19) 0.8490(2) 0.64825(15) 0.0406(9) Uani 1 1 d . . .
H37 H 0.3005 0.8151 0.6792 0.049 Uiso 1 1 calc R . .
C38 C 0.7895(2) 0.8625(3) 0.90383(19) 0.0498(11) Uani 1 1 d . . .
H38 H 0.8280 0.8335 0.9065 0.060 Uiso 1 1 calc R . .
C39 C 0.2103(2) 0.8471(3) 0.60041(17) 0.0483(10) Uani 1 1 d . . .
H39 H 0.1757 0.8112 0.5993 0.058 Uiso 1 1 calc R . .
C40 C 0.47619(19) 0.9003(2) 0.69626(16) 0.0408(9) Uani 1 1 d . . .
H40 H 0.4616 0.8995 0.6603 0.049 Uiso 1 1 calc R . .
C41 C 0.18614(19) 0.8977(2) 0.55443(16) 0.0419(10) Uani 1 1 d . . .
C42 C 0.44313(19) 0.9007(2) 0.75645(16) 0.0379(9) Uani 1 1 d . . .
C43 C 0.3137(2) 0.9514(2) 0.60473(16) 0.0455(10) Uani 1 1 d . . .
H43 H 0.3481 0.9878 0.6061 0.055 Uiso 1 1 calc R . .
C44 C 0.6767(2) 0.9530(2) 0.89409(16) 0.0455(10) Uani 1 1 d . . .
H44 H 0.6393 0.9864 0.8907 0.055 Uiso 1 1 calc R . .
C45 C 0.4087(2) 0.9126(3) 0.81555(17) 0.0484(10) Uani 1 1 d . . .
H45A H 0.4416 0.9634 0.8343 0.073 Uiso 1 1 calc R . .
H45B H 0.4348 0.8593 0.8368 0.073 Uiso 1 1 calc R . .
H45C H 0.3639 0.9206 0.8123 0.073 Uiso 1 1 calc R . .
C46 C 0.71517(19) 0.8588(2) 0.85384(16) 0.0399(9) Uani 1 1 d . . .
H46 H 0.7042 0.8255 0.8239 0.048 Uiso 1 1 calc R . .
C47 C 0.1046(2) 0.8937(3) 0.5023(2) 0.0600(12) Uani 1 1 d . . .
C48 C 0.2396(2) 0.9493(2) 0.55720(16) 0.0473(10) Uani 1 1 d . . .
H48 H 0.2246 0.9830 0.5262 0.057 Uiso 1 1 calc R . .
C49 C 0.5878(2) 0.9129(3) 0.68272(17) 0.0504(10) Uani 1 1 d . . .
H49A H 0.5558 0.9645 0.6643 0.076 Uiso 1 1 calc R . .
H49B H 0.5607 0.8602 0.6612 0.076 Uiso 1 1 calc R . .
H49C H 0.6326 0.9197 0.6859 0.076 Uiso 1 1 calc R . .
C50 C 0.8064(2) 0.9086(3) 0.94937(18) 0.0515(11) Uani 1 1 d . . .
C51 C 0.7484(2) 0.9530(3) 0.94350(18) 0.0579(12) Uani 1 1 d . . .
H51 H 0.7587 0.9837 0.9740 0.069 Uiso 1 1 calc R . .
C52 C 0.8866(3) 0.9113(4) 1.0052(3) 0.0790(17) Uani 1 1 d . . .
H6A H 0.088(2) 0.758(3) 0.7442(18) 0.054(16) Uiso 1 1 d . . .
H6B H 0.098(4) 0.687(5) 0.747(3) 0.22(4) Uiso 1 1 d . . .


_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
Co2 O6 2.092(3) . ?
Co2 O7 2.106(2) . ?
Co2 O5 2.110(2) . ?
Co2 N3 2.126(3) . ?
Co2 N1 2.129(3) . ?
Co2 O8 2.133(3) . ?
O5 H5B 0.8502 . ?
O5 H5A 0.8500 . ?
O6 H6A 0.73(4) . ?
O6 H6B 1.01(8) . ?
O7 H7A 0.9600 . ?
O7 H7B 0.9600 . ?
O8 H8B 0.8500 . ?
O8 H8A 0.8501 . ?
N1 C14 1.309(4) . ?
N1 C16 1.370(4) . ?
N2 C14 1.337(4) . ?
N2 C15 1.365(5) . ?
N2 C2 1.433(4) . ?
N3 C75 1.299(5) . ?
N3 C80 1.365(5) . ?
N8 C75 1.347(4) 4_676 ?
N8 C76 1.366(5) . ?
N8 C11 1.439(4) . ?
C1 C9 1.380(5) . ?
C1 C6 1.391(5) . ?
C1 C3 1.489(5) . ?
C2 C4 1.372(5) . ?
C2 C10 1.373(5) . ?
C3 C7 1.388(5) . ?
C3 C13 1.399(5) . ?
C4 C6 1.375(5) . ?
C4 H4 0.9300 . ?
C5 C7 1.358(4) . ?
C5 C11 1.387(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.368(5) . ?
C12 C13 1.364(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.343(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C75 N8 1.347(4) 4_475 ?
C75 H75 0.9300 . ?
C76 C80 1.357(6) 4_676 ?
C76 H76 0.9300 . ?
C80 C76 1.357(6) 4_475 ?
C80 H80 0.9300 . ?
Co1 N4 2.105(3) . ?
Co1 O14 2.109(2) . ?
Co1 O15 2.110(2) . ?
Co1 N5 2.109(3) . ?
Co1 O17 2.125(3) . ?
Co1 O16 2.128(2) . ?
O14 H14B 0.8501 . ?
O14 H14A 0.8500 . ?
O15 H15B 0.9600 . ?
O15 H15A 0.9600 . ?
O16 H16A 0.9600 . ?
O16 H16B 0.9600 . ?
O17 H17A 0.9600 . ?
O17 H17B 0.9600 . ?
N4 C77 1.307(4) . ?
N4 C78 1.367(5) . ?
N5 C18 1.299(4) . ?
N5 C17 1.380(5) . ?
N6 C18 1.351(4) . ?
N6 C79 1.372(5) . ?
N6 C20 1.438(4) . ?
N7 C77 1.359(4) 4_666 ?
N7 C81 1.384(5) . ?
N7 C28 1.424(4) . ?
C17 C79 1.343(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.361(5) . ?
C19 C24 1.381(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(5) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(5) . ?
C23 C25 1.487(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 C30 1.384(5) . ?
C26 C27 1.376(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(5) . ?
C29 C30 1.378(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C77 N7 1.359(4) 4_465 ?
C77 H77 0.9300 . ?
C78 C81 1.356(5) 4_465 ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C81 C78 1.356(5) 4_666 ?
C81 H81 0.9300 . ?
O1 C71 1.251(4) . ?
O2 C71 1.256(4) . ?
O3 C72 1.250(4) . ?
O4 C72 1.266(4) . ?
O18 C54 1.363(4) . ?
O18 C73 1.407(4) . ?
O19 C67 1.379(4) . ?
O19 C74 1.408(4) . ?
C53 C55 1.387(4) . ?
C53 C59 1.398(4) . ?
C53 C62 1.489(4) . ?
C54 C60 1.372(4) . ?
C54 C57 1.418(4) . ?
C55 C61 1.381(4) . ?
C55 H55 0.9300 . ?
C56 C63 1.390(4) . ?
C56 C66 1.393(4) . ?
C56 C57 1.477(4) . ?
C57 C68 1.390(4) . ?
C58 C65 1.374(4) . ?
C58 C61 1.398(5) . ?
C58 C71 1.516(4) . ?
C59 C65 1.388(4) . ?
C59 H59 0.9300 . ?
C60 C62 1.399(4) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C67 1.413(4) . ?
C63 C64 1.369(4) . ?
C63 H63 0.9300 . ?
C64 C69 1.394(5) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C70 1.396(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.377(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.381(4) . ?
C69 C72 1.515(5) . ?
C70 H70 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
O9 C52 1.287(7) . ?
O10 C35 1.374(4) . ?
O10 C49 1.411(4) . ?
O11 C42 1.362(4) . ?
O11 C45 1.407(4) . ?
O12 C47 1.255(6) . ?
O13 C47 1.258(6) . ?
O20 C52 1.230(7) . ?
C31 C37 1.370(4) . ?
C31 C43 1.390(5) . ?
C31 C32 1.499(4) . ?
C32 C40 1.390(5) . ?
C32 C42 1.391(5) . ?
C33 C35 1.377(5) . ?
C33 C36 1.403(5) . ?
C33 C34 1.503(4) . ?
C34 C46 1.376(4) . ?
C34 C44 1.389(5) . ?
C35 C40 1.392(5) . ?
C36 C42 1.382(5) . ?
C36 H36 0.9300 . ?
C37 C39 1.381(5) . ?
C37 H37 0.9300 . ?
C38 C50 1.377(6) . ?
C38 C46 1.392(5) . ?
C38 H38 0.9300 . ?
C39 C41 1.374(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C48 1.391(5) . ?
C41 C47 1.502(5) . ?
C43 C48 1.364(5) . ?
C43 H43 0.9300 . ?
C44 C51 1.355(5) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.378(5) . ?
C50 C52 1.522(6) . ?
C51 H51 0.9300 . ?

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
O6 Co2 O7 88.21(11) . . ?
O6 Co2 O5 88.10(11) . . ?
O7 Co2 O5 175.34(10) . . ?
O6 Co2 N3 93.66(12) . . ?
O7 Co2 N3 95.06(12) . . ?
O5 Co2 N3 88.02(12) . . ?
O6 Co2 N1 89.64(11) . . ?
O7 Co2 N1 91.02(11) . . ?
O5 Co2 N1 86.11(10) . . ?
N3 Co2 N1 173.16(12) . . ?
O6 Co2 O8 177.62(11) . . ?
O7 Co2 O8 92.22(10) . . ?
O5 Co2 O8 91.34(11) . . ?
N3 Co2 O8 88.62(11) . . ?
N1 Co2 O8 88.02(11) . . ?
Co2 O5 H5B 109.2 . . ?
Co2 O5 H5A 109.3 . . ?
H5B O5 H5A 109.5 . . ?
Co2 O6 H6A 120(4) . . ?
Co2 O6 H6B 114(5) . . ?
H6A O6 H6B 74(5) . . ?
Co2 O7 H7A 109.3 . . ?
Co2 O7 H7B 109.3 . . ?
H7A O7 H7B 109.5 . . ?
Co2 O8 H8B 108.9 . . ?
Co2 O8 H8A 109.4 . . ?
H8B O8 H8A 109.5 . . ?
C14 N1 C16 105.5(3) . . ?
C14 N1 Co2 127.5(2) . . ?
C16 N1 Co2 126.3(2) . . ?
C14 N2 C15 106.7(3) . . ?
C14 N2 C2 125.6(3) . . ?
C15 N2 C2 127.5(3) . . ?
C75 N3 C80 104.4(3) . . ?
C75 N3 Co2 128.8(3) . . ?
C80 N3 Co2 125.3(3) . . ?
C75 N8 C76 106.8(3) 4_676 . ?
C75 N8 C11 127.8(3) 4_676 . ?
C76 N8 C11 124.6(3) . . ?
C9 C1 C6 118.0(3) . . ?
C9 C1 C3 122.1(3) . . ?
C6 C1 C3 119.9(3) . . ?
C4 C2 C10 119.8(3) . . ?
C4 C2 N2 119.4(3) . . ?
C10 C2 N2 120.8(3) . . ?
C7 C3 C13 116.9(3) . . ?
C7 C3 C1 121.1(3) . . ?
C13 C3 C1 121.9(3) . . ?
C2 C4 C6 119.9(3) . . ?
C2 C4 H4 120.0 . . ?
C6 C4 H4 120.0 . . ?
C7 C5 C11 119.7(4) . . ?
C7 C5 H5 120.1 . . ?
C11 C5 H5 120.1 . . ?
C4 C6 C1 121.1(4) . . ?
C4 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C5 C7 C3 122.0(3) . . ?
C5 C7 H7 119.0 . . ?
C3 C7 H7 119.0 . . ?
C1 C9 C10 120.8(4) . . ?
C1 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C2 C10 C9 120.3(4) . . ?
C2 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C5 119.6(3) . . ?
C12 C11 N8 121.5(3) . . ?
C5 C11 N8 118.8(4) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C3 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C3 C13 H13 119.3 . . ?
N1 C14 N2 111.7(3) . . ?
N1 C14 H14 124.2 . . ?
N2 C14 H14 124.2 . . ?
C16 C15 N2 106.6(3) . . ?
C16 C15 H15 126.7 . . ?
N2 C15 H15 126.7 . . ?
C15 C16 N1 109.5(3) . . ?
C15 C16 H16 125.3 . . ?
N1 C16 H16 125.3 . . ?
N3 C75 N8 112.6(4) . 4_475 ?
N3 C75 H75 123.7 . . ?
N8 C75 H75 123.7 4_475 . ?
C80 C76 N8 104.9(4) 4_676 . ?
C80 C76 H76 127.6 4_676 . ?
N8 C76 H76 127.6 . . ?
C76 C80 N3 111.2(4) 4_475 . ?
C76 C80 H80 124.4 4_475 . ?
N3 C80 H80 124.4 . . ?
N4 Co1 O14 93.39(10) . . ?
N4 Co1 O15 87.59(10) . . ?
O14 Co1 O15 87.87(9) . . ?
N4 Co1 N5 177.88(12) . . ?
O14 Co1 N5 87.79(10) . . ?
O15 Co1 N5 94.22(11) . . ?
N4 Co1 O17 88.29(11) . . ?
O14 Co1 O17 90.14(10) . . ?
O15 Co1 O17 175.30(9) . . ?
N5 Co1 O17 89.95(11) . . ?
N4 Co1 O16 89.44(10) . . ?
O14 Co1 O16 177.17(9) . . ?
O15 Co1 O16 92.36(9) . . ?
N5 Co1 O16 89.38(10) . . ?
O17 Co1 O16 89.84(10) . . ?
Co1 O14 H14B 109.0 . . ?
Co1 O14 H14A 109.5 . . ?
H14B O14 H14A 109.4 . . ?
Co1 O15 H15B 109.3 . . ?
Co1 O15 H15A 109.3 . . ?
H15B O15 H15A 109.5 . . ?
Co1 O16 H16A 109.5 . . ?
Co1 O16 H16B 109.2 . . ?
H16A O16 H16B 109.5 . . ?
Co1 O17 H17A 109.2 . . ?
Co1 O17 H17B 109.3 . . ?
H17A O17 H17B 109.5 . . ?
C77 N4 C78 105.2(3) . . ?
C77 N4 Co1 126.5(3) . . ?
C78 N4 Co1 128.2(2) . . ?
C18 N5 C17 105.4(3) . . ?
C18 N5 Co1 128.1(2) . . ?
C17 N5 Co1 126.4(2) . . ?
C18 N6 C79 106.6(3) . . ?
C18 N6 C20 126.1(3) . . ?
C79 N6 C20 127.3(3) . . ?
C77 N7 C81 106.4(3) 4_666 . ?
C77 N7 C28 126.7(3) 4_666 . ?
C81 N7 C28 126.8(3) . . ?
C79 C17 N5 109.8(3) . . ?
C79 C17 H17 125.1 . . ?
N5 C17 H17 125.1 . . ?
N5 C18 N6 111.9(3) . . ?
N5 C18 H18 124.0 . . ?
N6 C18 H18 124.0 . . ?
C20 C19 C24 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C24 C19 H19 120.3 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 N6 120.9(4) . . ?
C21 C20 N6 119.2(3) . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 C25 122.4(3) . . ?
C22 C23 C25 120.6(3) . . ?
C23 C24 C19 122.6(4) . . ?
C23 C24 H24 118.7 . . ?
C19 C24 H24 118.7 . . ?
C26 C25 C30 117.4(3) . . ?
C26 C25 C23 120.8(3) . . ?
C30 C25 C23 121.8(4) . . ?
C27 C26 C25 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 N7 119.8(3) . . ?
C27 C28 N7 120.4(3) . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 121.5(4) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
N4 C77 N7 112.1(3) . 4_465 ?
N4 C77 H77 124.0 . . ?
N7 C77 H77 124.0 4_465 . ?
C81 C78 N4 111.1(3) 4_465 . ?
C81 C78 H78 124.5 4_465 . ?
N4 C78 H78 124.5 . . ?
C17 C79 N6 106.2(3) . . ?
C17 C79 H79 126.9 . . ?
N6 C79 H79 126.9 . . ?
C78 C81 N7 105.2(3) 4_666 . ?
C78 C81 H81 127.4 4_666 . ?
N7 C81 H81 127.4 . . ?
C54 O18 C73 117.6(3) . . ?
C67 O19 C74 118.2(3) . . ?
C55 C53 C59 118.0(3) . . ?
C55 C53 C62 121.0(3) . . ?
C59 C53 C62 120.9(3) . . ?
O18 C54 C60 121.6(3) . . ?
O18 C54 C57 117.7(3) . . ?
C60 C54 C57 120.5(3) . . ?
C61 C55 C53 121.0(3) . . ?
C61 C55 H55 119.5 . . ?
C53 C55 H55 119.5 . . ?
C63 C56 C66 118.0(3) . . ?
C63 C56 C57 120.9(3) . . ?
C66 C56 C57 120.9(3) . . ?
C68 C57 C54 116.8(3) . . ?
C68 C57 C56 120.5(3) . . ?
C54 C57 C56 122.7(3) . . ?
C65 C58 C61 118.0(3) . . ?
C65 C58 C71 122.6(3) . . ?
C61 C58 C71 119.4(3) . . ?
C65 C59 C53 120.4(3) . . ?
C65 C59 H59 119.8 . . ?
C53 C59 H59 119.8 . . ?
C54 C60 C62 122.4(3) . . ?
C54 C60 H60 118.8 . . ?
C62 C60 H60 118.8 . . ?
C55 C61 C58 120.9(3) . . ?
C55 C61 H61 119.6 . . ?
C58 C61 H61 119.6 . . ?
C60 C62 C67 117.1(3) . . ?
C60 C62 C53 120.9(3) . . ?
C67 C62 C53 122.0(3) . . ?
C64 C63 C56 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C56 C63 H63 119.7 . . ?
C63 C64 C69 121.6(3) . . ?
C63 C64 H64 119.2 . . ?
C69 C64 H64 119.2 . . ?
C58 C65 C59 121.5(3) . . ?
C58 C65 H65 119.3 . . ?
C59 C65 H65 119.3 . . ?
C56 C66 C70 121.3(3) . . ?
C56 C66 H66 119.4 . . ?
C70 C66 H66 119.4 . . ?
C68 C67 O19 121.2(3) . . ?
C68 C67 C62 120.1(3) . . ?
O19 C67 C62 118.5(3) . . ?
C67 C68 C57 123.0(3) . . ?
C67 C68 H68 118.5 . . ?
C57 C68 H68 118.5 . . ?
C70 C69 C64 118.6(3) . . ?
C70 C69 C72 121.2(3) . . ?
C64 C69 C72 120.3(3) . . ?
C69 C70 C66 119.8(3) . . ?
C69 C70 H70 120.1 . . ?
C66 C70 H70 120.1 . . ?
O1 C71 O2 125.8(3) . . ?
O1 C71 C58 115.8(3) . . ?
O2 C71 C58 118.3(3) . . ?
O3 C72 O4 125.8(3) . . ?
O3 C72 C69 118.6(3) . . ?
O4 C72 C69 115.5(4) . . ?
O18 C73 H73A 109.5 . . ?
O18 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O18 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O19 C74 H74A 109.5 . . ?
O19 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O19 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C35 O10 C49 119.1(3) . . ?
C42 O11 C45 119.1(3) . . ?
C37 C31 C43 117.9(3) . . ?
C37 C31 C32 121.5(3) . . ?
C43 C31 C32 120.5(3) . . ?
C40 C32 C42 118.3(3) . . ?
C40 C32 C31 119.4(3) . . ?
C42 C32 C31 122.3(3) . . ?
C35 C33 C36 117.8(3) . . ?
C35 C33 C34 124.3(3) . . ?
C36 C33 C34 117.9(3) . . ?
C46 C34 C44 117.8(3) . . ?
C46 C34 C33 123.2(3) . . ?
C44 C34 C33 119.0(3) . . ?
O10 C35 C33 117.4(3) . . ?
O10 C35 C40 122.5(3) . . ?
C33 C35 C40 120.1(3) . . ?
C42 C36 C33 122.3(4) . . ?
C42 C36 H36 118.8 . . ?
C33 C36 H36 118.8 . . ?
C31 C37 C39 121.5(4) . . ?
C31 C37 H37 119.2 . . ?
C39 C37 H37 119.2 . . ?
C50 C38 C46 120.6(4) . . ?
C50 C38 H38 119.7 . . ?
C46 C38 H38 119.7 . . ?
C41 C39 C37 120.5(3) . . ?
C41 C39 H39 119.8 . . ?
C37 C39 H39 119.8 . . ?
C32 C40 C35 121.9(4) . . ?
C32 C40 H40 119.0 . . ?
C35 C40 H40 119.0 . . ?
C39 C41 C48 118.2(3) . . ?
C39 C41 C47 120.0(4) . . ?
C48 C41 C47 121.8(4) . . ?
O11 C42 C36 123.0(3) . . ?
O11 C42 C32 117.5(3) . . ?
C36 C42 C32 119.5(3) . . ?
C48 C43 C31 120.9(3) . . ?
C48 C43 H43 119.6 . . ?
C31 C43 H43 119.6 . . ?
C51 C44 C34 121.4(4) . . ?
C51 C44 H44 119.3 . . ?
C34 C44 H44 119.3 . . ?
O11 C45 H45A 109.5 . . ?
O11 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O11 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C46 C38 120.6(4) . . ?
C34 C46 H46 119.7 . . ?
C38 C46 H46 119.7 . . ?
O13 C47 O12 123.5(4) . . ?
O13 C47 C41 118.9(5) . . ?
O12 C47 C41 117.5(4) . . ?
C43 C48 C41 121.0(4) . . ?
C43 C48 H48 119.5 . . ?
C41 C48 H48 119.5 . . ?
O10 C49 H49A 109.5 . . ?
O10 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O10 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C50 C51 118.2(4) . . ?
C38 C50 C52 121.8(4) . . ?
C51 C50 C52 119.9(5) . . ?
C44 C51 C50 121.2(4) . . ?
C44 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
O20 C52 O9 125.2(5) . . ?
O20 C52 C50 118.3(6) . . ?
O9 C52 C50 116.1(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
O6 Co2 N1 C14 -37.2(3) . . . . ?
O7 Co2 N1 C14 51.0(3) . . . . ?
O5 Co2 N1 C14 -125.4(3) . . . . ?
N3 Co2 N1 C14 -156.2(10) . . . . ?
O8 Co2 N1 C14 143.2(3) . . . . ?
O6 Co2 N1 C16 131.7(3) . . . . ?
O7 Co2 N1 C16 -140.1(3) . . . . ?
O5 Co2 N1 C16 43.6(3) . . . . ?
N3 Co2 N1 C16 12.7(12) . . . . ?
O8 Co2 N1 C16 -47.9(3) . . . . ?
O6 Co2 N3 C75 174.0(3) . . . . ?
O7 Co2 N3 C75 85.5(4) . . . . ?
O5 Co2 N3 C75 -98.0(3) . . . . ?
N1 Co2 N3 C75 -67.2(12) . . . . ?
O8 Co2 N3 C75 -6.7(3) . . . . ?
O6 Co2 N3 C80 -22.3(4) . . . . ?
O7 Co2 N3 C80 -110.8(4) . . . . ?
O5 Co2 N3 C80 65.7(4) . . . . ?
N1 Co2 N3 C80 96.5(11) . . . . ?
O8 Co2 N3 C80 157.0(4) . . . . ?
C14 N2 C2 C4 40.6(5) . . . . ?
C15 N2 C2 C4 -135.1(4) . . . . ?
C14 N2 C2 C10 -141.0(4) . . . . ?
C15 N2 C2 C10 43.4(6) . . . . ?
C9 C1 C3 C7 -146.9(4) . . . . ?
C6 C1 C3 C7 34.5(5) . . . . ?
C9 C1 C3 C13 36.0(5) . . . . ?
C6 C1 C3 C13 -142.6(4) . . . . ?
C10 C2 C4 C6 1.7(5) . . . . ?
N2 C2 C4 C6 -179.9(3) . . . . ?
C2 C4 C6 C1 -0.2(5) . . . . ?
C9 C1 C6 C4 -1.3(5) . . . . ?
C3 C1 C6 C4 177.4(3) . . . . ?
C11 C5 C7 C3 1.4(5) . . . . ?
C13 C3 C7 C5 1.5(5) . . . . ?
C1 C3 C7 C5 -175.7(3) . . . . ?
C6 C1 C9 C10 1.4(6) . . . . ?
C3 C1 C9 C10 -177.3(4) . . . . ?
C4 C2 C10 C9 -1.6(6) . . . . ?
N2 C2 C10 C9 179.9(4) . . . . ?
C1 C9 C10 C2 0.1(7) . . . . ?
C7 C5 C11 C12 -3.2(5) . . . . ?
C7 C5 C11 N8 174.3(3) . . . . ?
C75 N8 C11 C12 -30.2(6) 4_676 . . . ?
C76 N8 C11 C12 137.8(5) . . . . ?
C75 N8 C11 C5 152.4(4) 4_676 . . . ?
C76 N8 C11 C5 -39.7(6) . . . . ?
C5 C11 C12 C13 2.1(6) . . . . ?
N8 C11 C12 C13 -175.3(3) . . . . ?
C11 C12 C13 C3 0.9(6) . . . . ?
C7 C3 C13 C12 -2.7(5) . . . . ?
C1 C3 C13 C12 174.5(3) . . . . ?
C16 N1 C14 N2 -0.8(4) . . . . ?
Co2 N1 C14 N2 169.9(2) . . . . ?
C15 N2 C14 N1 0.3(4) . . . . ?
C2 N2 C14 N1 -176.1(3) . . . . ?
C14 N2 C15 C16 0.4(5) . . . . ?
C2 N2 C15 C16 176.7(4) . . . . ?
N2 C15 C16 N1 -0.9(5) . . . . ?
C14 N1 C16 C15 1.1(5) . . . . ?
Co2 N1 C16 C15 -169.8(3) . . . . ?
C80 N3 C75 N8 3.5(5) . . . 4_475 ?
Co2 N3 C75 N8 169.8(3) . . . 4_475 ?
C75 N8 C76 C80 -2.1(6) 4_676 . . 4_676 ?
C11 N8 C76 C80 -172.2(4) . . . 4_676 ?
C75 N3 C80 C76 -2.0(6) . . . 4_475 ?
Co2 N3 C80 C76 -169.0(4) . . . 4_475 ?
O14 Co1 N4 C77 -47.9(3) . . . . ?
O15 Co1 N4 C77 -135.6(3) . . . . ?
N5 Co1 N4 C77 76(3) . . . . ?
O17 Co1 N4 C77 42.1(3) . . . . ?
O16 Co1 N4 C77 132.0(3) . . . . ?
O14 Co1 N4 C78 135.2(3) . . . . ?
O15 Co1 N4 C78 47.5(3) . . . . ?
N5 Co1 N4 C78 -101(3) . . . . ?
O17 Co1 N4 C78 -134.7(3) . . . . ?
O16 Co1 N4 C78 -44.9(3) . . . . ?
N4 Co1 N5 C18 101(3) . . . . ?
O14 Co1 N5 C18 -135.0(3) . . . . ?
O15 Co1 N5 C18 -47.3(3) . . . . ?
O17 Co1 N5 C18 134.8(3) . . . . ?
O16 Co1 N5 C18 45.0(3) . . . . ?
N4 Co1 N5 C17 -79(3) . . . . ?
O14 Co1 N5 C17 45.2(4) . . . . ?
O15 Co1 N5 C17 132.9(4) . . . . ?
O17 Co1 N5 C17 -45.0(4) . . . . ?
O16 Co1 N5 C17 -134.8(4) . . . . ?
C18 N5 C17 C79 1.1(5) . . . . ?
Co1 N5 C17 C79 -179.1(3) . . . . ?
C17 N5 C18 N6 -1.0(5) . . . . ?
Co1 N5 C18 N6 179.2(2) . . . . ?
C79 N6 C18 N5 0.6(5) . . . . ?
C20 N6 C18 N5 -176.2(3) . . . . ?
C24 C19 C20 C21 0.6(7) . . . . ?
C24 C19 C20 N6 -178.4(4) . . . . ?
C18 N6 C20 C19 -134.7(4) . . . . ?
C79 N6 C20 C19 49.2(6) . . . . ?
C18 N6 C20 C21 46.3(5) . . . . ?
C79 N6 C20 C21 -129.8(4) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
N6 C20 C21 C22 178.2(3) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C21 C22 C23 C25 179.5(3) . . . . ?
C22 C23 C24 C19 1.5(6) . . . . ?
C25 C23 C24 C19 -179.7(4) . . . . ?
C20 C19 C24 C23 -1.0(7) . . . . ?
C24 C23 C25 C26 -149.9(4) . . . . ?
C22 C23 C25 C26 28.8(5) . . . . ?
C24 C23 C25 C30 29.8(5) . . . . ?
C22 C23 C25 C30 -151.4(4) . . . . ?
C30 C25 C26 C27 1.0(5) . . . . ?
C23 C25 C26 C27 -179.2(3) . . . . ?
C25 C26 C27 C28 -1.7(5) . . . . ?
C26 C27 C28 C29 1.7(5) . . . . ?
C26 C27 C28 N7 -177.7(3) . . . . ?
C77 N7 C28 C29 23.5(6) 4_666 . . . ?
C81 N7 C28 C29 -155.1(4) . . . . ?
C77 N7 C28 C27 -157.1(4) 4_666 . . . ?
C81 N7 C28 C27 24.3(6) . . . . ?
C27 C28 C29 C30 -1.0(6) . . . . ?
N7 C28 C29 C30 178.4(3) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C26 C25 C30 C29 -0.3(6) . . . . ?
C23 C25 C30 C29 179.9(3) . . . . ?
C78 N4 C77 N7 -2.0(4) . . . 4_465 ?
Co1 N4 C77 N7 -179.4(2) . . . 4_465 ?
C77 N4 C78 C81 1.8(5) . . . 4_465 ?
Co1 N4 C78 C81 179.1(3) . . . 4_465 ?
N5 C17 C79 N6 -0.7(6) . . . . ?
C18 N6 C79 C17 0.1(5) . . . . ?
C20 N6 C79 C17 176.8(4) . . . . ?
C77 N7 C81 C78 0.4(5) 4_666 . . 4_666 ?
C28 N7 C81 C78 179.1(4) . . . 4_666 ?
C73 O18 C54 C60 16.5(5) . . . . ?
C73 O18 C54 C57 -160.6(3) . . . . ?
C59 C53 C55 C61 0.9(5) . . . . ?
C62 C53 C55 C61 178.3(3) . . . . ?
O18 C54 C57 C68 177.1(3) . . . . ?
C60 C54 C57 C68 0.0(5) . . . . ?
O18 C54 C57 C56 -4.3(5) . . . . ?
C60 C54 C57 C56 178.6(3) . . . . ?
C63 C56 C57 C68 133.1(4) . . . . ?
C66 C56 C57 C68 -42.8(5) . . . . ?
C63 C56 C57 C54 -45.4(5) . . . . ?
C66 C56 C57 C54 138.7(3) . . . . ?
C55 C53 C59 C65 -2.6(5) . . . . ?
C62 C53 C59 C65 -179.9(3) . . . . ?
O18 C54 C60 C62 -176.9(3) . . . . ?
C57 C54 C60 C62 0.1(5) . . . . ?
C53 C55 C61 C58 2.5(6) . . . . ?
C65 C58 C61 C55 -4.1(5) . . . . ?
C71 C58 C61 C55 175.4(3) . . . . ?
C54 C60 C62 C67 0.1(5) . . . . ?
C54 C60 C62 C53 179.5(3) . . . . ?
C55 C53 C62 C60 -135.9(3) . . . . ?
C59 C53 C62 C60 41.3(5) . . . . ?
C55 C53 C62 C67 43.4(5) . . . . ?
C59 C53 C62 C67 -139.3(3) . . . . ?
C66 C56 C63 C64 -0.6(5) . . . . ?
C57 C56 C63 C64 -176.7(3) . . . . ?
C56 C63 C64 C69 -2.7(6) . . . . ?
C61 C58 C65 C59 2.4(5) . . . . ?
C71 C58 C65 C59 -177.1(3) . . . . ?
C53 C59 C65 C58 0.9(5) . . . . ?
C63 C56 C66 C70 3.6(5) . . . . ?
C57 C56 C66 C70 179.7(3) . . . . ?
C74 O19 C67 C68 -13.7(5) . . . . ?
C74 O19 C67 C62 161.0(3) . . . . ?
C60 C62 C67 C68 -0.4(5) . . . . ?
C53 C62 C67 C68 -179.7(3) . . . . ?
C60 C62 C67 O19 -175.1(3) . . . . ?
C53 C62 C67 O19 5.5(5) . . . . ?
O19 C67 C68 C57 175.1(3) . . . . ?
C62 C67 C68 C57 0.5(5) . . . . ?
C54 C57 C68 C67 -0.3(5) . . . . ?
C56 C57 C68 C67 -178.9(3) . . . . ?
C63 C64 C69 C70 3.0(6) . . . . ?
C63 C64 C69 C72 -177.8(3) . . . . ?
C64 C69 C70 C66 0.0(5) . . . . ?
C72 C69 C70 C66 -179.2(3) . . . . ?
C56 C66 C70 C69 -3.3(5) . . . . ?
C65 C58 C71 O1 -173.4(3) . . . . ?
C61 C58 C71 O1 7.1(5) . . . . ?
C65 C58 C71 O2 6.4(5) . . . . ?
C61 C58 C71 O2 -173.1(3) . . . . ?
C70 C69 C72 O3 -19.0(6) . . . . ?
C64 C69 C72 O3 161.8(4) . . . . ?
C70 C69 C72 O4 162.6(4) . . . . ?
C64 C69 C72 O4 -16.6(6) . . . . ?
C37 C31 C32 C40 139.8(4) . . . . ?
C43 C31 C32 C40 -39.5(5) . . . . ?
C37 C31 C32 C42 -41.4(5) . . . . ?
C43 C31 C32 C42 139.3(4) . . . . ?
C35 C33 C34 C46 -38.5(5) . . . . ?
C36 C33 C34 C46 142.6(4) . . . . ?
C35 C33 C34 C44 142.8(4) . . . . ?
C36 C33 C34 C44 -36.1(5) . . . . ?
C49 O10 C35 C33 -174.5(3) . . . . ?
C49 O10 C35 C40 4.9(5) . . . . ?
C36 C33 C35 O10 179.1(3) . . . . ?
C34 C33 C35 O10 0.2(5) . . . . ?
C36 C33 C35 C40 -0.4(5) . . . . ?
C34 C33 C35 C40 -179.3(3) . . . . ?
C35 C33 C36 C42 -1.3(5) . . . . ?
C34 C33 C36 C42 177.6(3) . . . . ?
C43 C31 C37 C39 1.4(6) . . . . ?
C32 C31 C37 C39 -178.0(3) . . . . ?
C31 C37 C39 C41 -1.1(6) . . . . ?
C42 C32 C40 C35 -0.1(5) . . . . ?
C31 C32 C40 C35 178.8(3) . . . . ?
O10 C35 C40 C32 -178.3(3) . . . . ?
C33 C35 C40 C32 1.1(6) . . . . ?
C37 C39 C41 C48 1.1(6) . . . . ?
C37 C39 C41 C47 178.9(4) . . . . ?
C45 O11 C42 C36 3.6(5) . . . . ?
C45 O11 C42 C32 -175.1(3) . . . . ?
C33 C36 C42 O11 -176.3(3) . . . . ?
C33 C36 C42 C32 2.3(5) . . . . ?
C40 C32 C42 O11 177.1(3) . . . . ?
C31 C32 C42 O11 -1.8(5) . . . . ?
C40 C32 C42 C36 -1.6(5) . . . . ?
C31 C32 C42 C36 179.6(3) . . . . ?
C37 C31 C43 C48 -1.8(6) . . . . ?
C32 C31 C43 C48 177.6(3) . . . . ?
C46 C34 C44 C51 -3.1(6) . . . . ?
C33 C34 C44 C51 175.8(4) . . . . ?
C44 C34 C46 C38 0.0(5) . . . . ?
C33 C34 C46 C38 -178.8(3) . . . . ?
C50 C38 C46 C34 2.5(6) . . . . ?
C39 C41 C47 O13 7.2(6) . . . . ?
C48 C41 C47 O13 -175.2(4) . . . . ?
C39 C41 C47 O12 -170.2(4) . . . . ?
C48 C41 C47 O12 7.4(6) . . . . ?
C31 C43 C48 C41 1.9(6) . . . . ?
C39 C41 C48 C43 -1.5(6) . . . . ?
C47 C41 C48 C43 -179.2(4) . . . . ?
C46 C38 C50 C51 -1.9(6) . . . . ?
C46 C38 C50 C52 178.0(4) . . . . ?
C34 C44 C51 C50 3.7(7) . . . . ?
C38 C50 C51 C44 -1.1(7) . . . . ?
C52 C50 C51 C44 179.0(4) . . . . ?
C38 C50 C52 O20 19.8(7) . . . . ?
C51 C50 C52 O20 -160.3(5) . . . . ?
C38 C50 C52 O9 -154.0(5) . . . . ?
C51 C50 C52 O9 26.0(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.248 -0.080 0.288 197 46 ' '
2 0.543 -0.071 0.455 49 13 ' '
3 0.453 0.076 0.548 47 12 ' '
4 0.752 0.080 0.712 197 46 ' '
5 0.062 0.088 0.016 44 12 ' '
6 0.252 0.420 0.212 196 46 ' '
7 0.957 0.429 0.045 50 14 ' '
8 0.562 0.412 0.516 44 13 ' '
9 0.748 0.580 0.788 197 46 ' '
10 1.047 0.576 0.951 46 12 ' '
11 0.437 0.590 0.483 43 11 ' '
12 0.937 0.910 -0.017 42 12 ' '
_platon_squeeze_details          
; 
;
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 983297'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Cd N4 O6'
_chemical_formula_weight         698.99

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4740(8)
_cell_length_b                   11.2487(10)
_cell_length_c                   16.5633(15)
_cell_angle_alpha                84.0930(10)
_cell_angle_beta                 89.4220(10)
_cell_angle_gamma                83.414(2)
_cell_volume                     1744.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4209
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.38

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      1.331
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_T_max  0.7796
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12186
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6062
_reflns_number_gt                5209
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1445P)²+0.0000P] where P=(Fo²+2Fc²)/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         6062
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.2259
_refine_ls_wR_factor_gt          0.2205
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
C31 C -0.2105(7) 1.0170(6) 0.4524(5) 0.0402(16) Uani 1 1 d . . .
Cd1 Cd 0.36707(4) 0.42304(3) 0.43691(2) 0.0280(2) Uani 1 1 d . . .
O6 O 0.1922(8) -0.1402(6) 0.1028(4) 0.081(2) Uani 1 1 d . . .
O2 O 0.3882(6) 0.3355(5) 0.3086(3) 0.0588(15) Uani 1 1 d . . .
O1 O 0.1911(6) 0.3238(5) 0.3783(3) 0.0542(13) Uani 1 1 d . . .
O4 O 0.4218(5) 0.4928(5) 0.5852(3) 0.0571(15) Uani 1 1 d . . .
O3 O 0.2250(6) 0.4368(5) 0.5499(3) 0.0520(13) Uani 1 1 d . . .
O5 O 0.2883(6) 0.4306(6) 0.9858(3) 0.0713(18) Uani 1 1 d . . .
N2 N 0.6802(6) 0.1011(5) 0.4819(4) 0.0446(14) Uani 1 1 d . . .
N1 N 0.5114(6) 0.2535(5) 0.4840(4) 0.0446(14) Uani 1 1 d . . .
N4 N 0.1075(6) 0.7676(5) 0.3747(4) 0.0398(13) Uani 1 1 d . . .
N3 N 0.2614(6) 0.6050(5) 0.3817(4) 0.0424(14) Uani 1 1 d . . .
C1 C 0.2662(8) 0.2995(6) 0.3184(4) 0.0426(16) Uani 1 1 d . . .
C7 C 0.3044(10) 0.1557(8) 0.2136(5) 0.063(2) Uani 1 1 d . . .
H7 H 0.4015 0.1492 0.2234 0.075 Uiso 1 1 calc R . .
C2 C 0.2128(8) 0.2293(6) 0.2573(4) 0.0448(16) Uani 1 1 d . . .
C4 C 0.0179(9) 0.1736(7) 0.1812(5) 0.0524(19) Uani 1 1 d . . .
H4 H -0.0786 0.1807 0.1691 0.063 Uiso 1 1 calc R . .
C6 C 0.2536(10) 0.0912(8) 0.1552(5) 0.064(2) Uani 1 1 d . . .
H6 H 0.3164 0.0408 0.1271 0.077 Uiso 1 1 calc R . .
C3 C 0.0688(9) 0.2364(7) 0.2429(4) 0.0496(17) Uani 1 1 d . . .
H3 H 0.0052 0.2823 0.2736 0.060 Uiso 1 1 calc R . .
C5 C 0.1142(8) 0.1018(6) 0.1396(4) 0.0459(17) Uani 1 1 d . . .
C10 C 0.0399(9) -0.1165(7) -0.0156(5) 0.0551(19) Uani 1 1 d . . .
H10 H 0.0668 -0.1960 -0.0250 0.066 Uiso 1 1 calc R . .
C8 C 0.0547(9) 0.0473(7) 0.0669(5) 0.054(2) Uani 1 1 d . . .
C9 C 0.0977(9) -0.0718(7) 0.0506(5) 0.0540(19) Uani 1 1 d . . .
C11 C 0.2567(16) -0.2505(10) 0.0816(7) 0.105(4) Uani 1 1 d . . .
H11A H 0.1903 -0.3091 0.0889 0.158 Uiso 1 1 calc R . .
H11B H 0.3383 -0.2765 0.1155 0.158 Uiso 1 1 calc R . .
H11C H 0.2858 -0.2417 0.0258 0.158 Uiso 1 1 calc R . .
C12 C 0.2997(7) 0.4722(5) 0.5999(4) 0.0327(14) Uani 1 1 d . . .
C13 C 0.2393(7) 0.4840(6) 0.6837(4) 0.0368(14) Uani 1 1 d . . .
C14 C 0.1074(8) 0.4477(7) 0.7028(4) 0.0488(18) Uani 1 1 d . . .
H14 H 0.0539 0.4196 0.6635 0.059 Uiso 1 1 calc R . .
C17 C 0.2604(7) 0.5376(7) 0.8197(4) 0.0462(17) Uani 1 1 d . . .
H17 H 0.3113 0.5692 0.8585 0.055 Uiso 1 1 calc R . .
C18 C 0.3147(7) 0.5303(7) 0.7419(4) 0.0443(16) Uani 1 1 d . . .
H18 H 0.4024 0.5568 0.7289 0.053 Uiso 1 1 calc R . .
C20 C -0.0775(8) 0.5356(7) 0.9309(4) 0.0488(17) Uani 1 1 d . . .
H20 H -0.1304 0.5610 0.8841 0.059 Uiso 1 1 calc R . .
C16 C 0.1279(7) 0.4970(6) 0.8397(4) 0.0422(16) Uani 1 1 d . . .
C19 C 0.0666(7) 0.5006(6) 0.9238(4) 0.0423(16) Uani 1 1 d . . .
C21 C 0.1463(8) 0.4659(7) 0.9946(4) 0.0487(17) Uani 1 1 d . . .
C15 C 0.0555(8) 0.4535(8) 0.7814(5) 0.054(2) Uani 1 1 d . . .
H15 H -0.0319 0.4266 0.7943 0.065 Uiso 1 1 calc R . .
C22 C 0.3732(11) 0.3930(12) 1.0549(6) 0.092(4) Uani 1 1 d . . .
H22A H 0.3584 0.4520 1.0930 0.137 Uiso 1 1 calc R . .
H22B H 0.4714 0.3839 1.0393 0.137 Uiso 1 1 calc R . .
H22C H 0.3479 0.3173 1.0795 0.137 Uiso 1 1 calc R . .
C23 C 0.2721(9) 0.6667(7) 0.3074(5) 0.0515(19) Uani 1 1 d . . .
H23 H 0.3348 0.6433 0.2669 0.062 Uiso 1 1 calc R . .
C24 C 0.1781(9) 0.7675(7) 0.3010(5) 0.0493(18) Uani 1 1 d . . .
H24 H 0.1639 0.8248 0.2564 0.059 Uiso 1 1 calc R . .
C25 C 0.1633(7) 0.6694(6) 0.4218(4) 0.0399(15) Uani 1 1 d . . .
H25 H 0.1369 0.6493 0.4753 0.048 Uiso 1 1 calc R . .
C26 C -0.0022(7) 0.8552(6) 0.3989(4) 0.0396(15) Uani 1 1 d . . .
C29 C -0.0087(8) 0.9739(6) 0.3693(5) 0.0521(19) Uani 1 1 d . . .
H29 H 0.0581 0.9990 0.3317 0.063 Uiso 1 1 calc R . .
C27 C -0.0982(8) 0.8175(6) 0.4550(5) 0.0497(19) Uani 1 1 d . . .
H27 H -0.0922 0.7367 0.4750 0.060 Uiso 1 1 calc R . .
C33 C 0.5251(8) 0.1916(7) 0.5585(5) 0.0497(18) Uani 1 1 d . . .
H33 H 0.4722 0.2119 0.6037 0.060 Uiso 1 1 calc R . .
C34 C 0.6053(8) 0.1967(6) 0.4387(5) 0.0478(18) Uani 1 1 d . . .
H34 H 0.6190 0.2190 0.3837 0.057 Uiso 1 1 calc R . .
C32 C 0.6243(8) 0.0978(7) 0.5585(5) 0.0510(19) Uani 1 1 d . . .
H32 H 0.6505 0.0409 0.6021 0.061 Uiso 1 1 calc R . .
C28 C -0.2050(8) 0.8989(6) 0.4826(5) 0.0515(19) Uani 1 1 d . . .
H28 H -0.2711 0.8735 0.5206 0.062 Uiso 1 1 calc R . .
C30 C -0.1140(8) 1.0562(6) 0.3951(5) 0.055(2) Uani 1 1 d . . .
H30 H -0.1203 1.1367 0.3744 0.066 Uiso 1 1 calc R . .


_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
C31 C28 1.366(10) . ?
C31 C30 1.385(11) . ?
C31 N2 1.438(9) 1_465 ?
Cd1 N3 2.279(5) . ?
Cd1 N1 2.287(6) . ?
Cd1 O3 2.301(5) . ?
Cd1 O4 2.320(5) 2_666 ?
Cd1 O1 2.377(5) . ?
Cd1 O2 2.429(5) . ?
O6 C9 1.364(10) . ?
O6 C11 1.395(11) . ?
O2 C1 1.271(10) . ?
O1 C1 1.250(9) . ?
O4 C12 1.223(8) . ?
O4 Cd1 2.320(5) 2_666 ?
O3 C12 1.221(8) . ?
O5 C21 1.369(9) . ?
O5 C22 1.406(11) . ?
N2 C32 1.368(10) . ?
N2 C34 1.360(9) . ?
N2 C31 1.438(9) 1_645 ?
N1 C34 1.311(9) . ?
N1 C33 1.353(10) . ?
N4 C25 1.344(9) . ?
N4 C24 1.386(10) . ?
N4 C26 1.431(8) . ?
N3 C25 1.328(9) . ?
N3 C23 1.358(9) . ?
C1 C2 1.473(9) . ?
C7 C2 1.381(11) . ?
C7 C6 1.387(12) . ?
C7 H7 0.9300 . ?
C2 C3 1.379(11) . ?
C4 C5 1.376(11) . ?
C4 C3 1.420(10) . ?
C4 H4 0.9300 . ?
C6 C5 1.338(12) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C5 C8 1.545(10) . ?
C10 C8 1.361(11) 2 ?
C10 C9 1.395(11) . ?
C10 H10 0.9300 . ?
C8 C10 1.361(11) 2 ?
C8 C9 1.408(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.508(9) . ?
C13 C18 1.384(9) . ?
C13 C14 1.382(10) . ?
C14 C15 1.393(9) . ?
C14 H14 0.9300 . ?
C17 C18 1.389(9) . ?
C17 C16 1.409(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 C19 1.385(10) . ?
C20 C21 1.389(10) 2_567 ?
C20 H20 0.9300 . ?
C16 C15 1.351(11) . ?
C16 C19 1.507(9) . ?
C19 C21 1.397(10) . ?
C21 C20 1.389(10) 2_567 ?
C15 H15 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.355(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.365(10) . ?
C26 C29 1.369(9) . ?
C29 C30 1.377(10) . ?
C29 H29 0.9300 . ?
C27 C28 1.391(10) . ?
C27 H27 0.9300 . ?
C33 C32 1.331(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C32 H32 0.9300 . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?

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
C28 C31 C30 121.7(7) . . ?
C28 C31 N2 118.1(7) . 1_465 ?
C30 C31 N2 120.2(6) . 1_465 ?
N3 Cd1 N1 169.4(2) . . ?
N3 Cd1 O3 90.1(2) . . ?
N1 Cd1 O3 97.6(2) . . ?
N3 Cd1 O4 85.1(2) . 2_666 ?
N1 Cd1 O4 84.4(2) . 2_666 ?
O3 Cd1 O4 125.77(18) . 2_666 ?
N3 Cd1 O1 90.7(2) . . ?
N1 Cd1 O1 96.8(2) . . ?
O3 Cd1 O1 88.46(18) . . ?
O4 Cd1 O1 145.42(18) 2_666 . ?
N3 Cd1 O2 94.6(2) . . ?
N1 Cd1 O2 83.7(2) . . ?
O3 Cd1 O2 142.45(19) . . ?
O4 Cd1 O2 91.77(19) 2_666 . ?
O1 Cd1 O2 54.32(19) . . ?
C9 O6 C11 119.4(7) . . ?
C1 O2 Cd1 90.8(4) . . ?
C1 O1 Cd1 93.8(4) . . ?
C12 O4 Cd1 166.6(5) . 2_666 ?
C12 O3 Cd1 104.5(4) . . ?
C21 O5 C22 119.9(6) . . ?
C32 N2 C34 105.5(6) . . ?
C32 N2 C31 127.1(6) . 1_645 ?
C34 N2 C31 127.3(7) . 1_645 ?
C34 N1 C33 105.2(6) . . ?
C34 N1 Cd1 123.3(5) . . ?
C33 N1 Cd1 131.5(5) . . ?
C25 N4 C24 107.0(6) . . ?
C25 N4 C26 125.1(6) . . ?
C24 N4 C26 127.9(6) . . ?
C25 N3 C23 106.4(6) . . ?
C25 N3 Cd1 121.4(5) . . ?
C23 N3 Cd1 132.1(5) . . ?
O1 C1 O2 121.0(7) . . ?
O1 C1 C2 119.9(7) . . ?
O2 C1 C2 119.1(7) . . ?
C2 C7 C6 121.0(8) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C2 C3 118.8(7) . . ?
C7 C2 C1 121.3(7) . . ?
C3 C2 C1 119.9(7) . . ?
C5 C4 C3 118.6(8) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C5 C6 C7 119.9(8) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C3 C4 119.9(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C5 C4 121.7(7) . . ?
C6 C5 C8 121.8(7) . . ?
C4 C5 C8 116.1(7) . . ?
C8 C10 C9 122.0(8) 2 . ?
C8 C10 H10 119.0 2 . ?
C9 C10 H10 119.0 . . ?
C10 C8 C9 118.4(7) 2 . ?
C10 C8 C5 119.5(7) 2 . ?
C9 C8 C5 122.1(7) . . ?
O6 C9 C10 122.7(7) . . ?
O6 C9 C8 117.7(7) . . ?
C10 C9 C8 119.6(8) . . ?
O6 C11 H11A 109.5 . . ?
O6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 122.3(6) . . ?
O3 C12 C13 117.7(6) . . ?
O4 C12 C13 119.9(6) . . ?
C18 C13 C14 119.5(6) . . ?
C18 C13 C12 120.8(6) . . ?
C14 C13 C12 119.7(6) . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C13 C18 C17 120.5(6) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C20 C21 122.5(7) . 2_567 ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 2_567 . ?
C15 C16 C17 118.6(6) . . ?
C15 C16 C19 119.9(6) . . ?
C17 C16 C19 121.5(6) . . ?
C20 C19 C21 118.5(6) . . ?
C20 C19 C16 118.0(6) . . ?
C21 C19 C16 123.5(6) . . ?
O5 C21 C19 117.4(6) . . ?
O5 C21 C20 123.6(7) . 2_567 ?
C19 C21 C20 118.9(7) . 2_567 ?
C16 C15 C14 122.3(7) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N3 110.0(7) . . ?
C24 C23 H23 125.0 . . ?
N3 C23 H23 125.0 . . ?
C23 C24 N4 105.9(6) . . ?
C23 C24 H24 127.1 . . ?
N4 C24 H24 127.1 . . ?
N3 C25 N4 110.7(6) . . ?
N3 C25 H25 124.6 . . ?
N4 C25 H25 124.6 . . ?
C27 C26 C29 120.5(7) . . ?
C27 C26 N4 117.8(6) . . ?
C29 C26 N4 121.6(6) . . ?
C30 C29 C26 120.1(7) . . ?
C30 C29 H29 119.9 . . ?
C26 C29 H29 119.9 . . ?
C26 C27 C28 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C32 C33 N1 110.9(7) . . ?
C32 C33 H33 124.5 . . ?
N1 C33 H33 124.5 . . ?
N1 C34 N2 111.6(7) . . ?
N1 C34 H34 124.2 . . ?
N2 C34 H34 124.2 . . ?
C33 C32 N2 106.7(7) . . ?
C33 C32 H32 126.6 . . ?
N2 C32 H32 126.6 . . ?
C31 C28 C27 118.3(7) . . ?
C31 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C29 C30 C31 118.8(7) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?

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
N3 Cd1 O2 C1 -89.2(5) . . . . ?
N1 Cd1 O2 C1 101.3(5) . . . . ?
O3 Cd1 O2 C1 7.0(6) . . . . ?
O4 Cd1 O2 C1 -174.5(5) 2_666 . . . ?
O1 Cd1 O2 C1 -1.7(4) . . . . ?
N3 Cd1 O1 C1 96.9(5) . . . . ?
N1 Cd1 O1 C1 -75.5(5) . . . . ?
O3 Cd1 O1 C1 -173.0(4) . . . . ?
O4 Cd1 O1 C1 14.6(6) 2_666 . . . ?
O2 Cd1 O1 C1 1.7(4) . . . . ?
N3 Cd1 O3 C12 -98.7(5) . . . . ?
N1 Cd1 O3 C12 74.0(5) . . . . ?
O4 Cd1 O3 C12 -14.7(5) 2_666 . . . ?
O1 Cd1 O3 C12 170.6(4) . . . . ?
O2 Cd1 O3 C12 163.6(4) . . . . ?
N3 Cd1 N1 C34 -51.8(13) . . . . ?
O3 Cd1 N1 C34 172.1(6) . . . . ?
O4 Cd1 N1 C34 -62.4(6) 2_666 . . . ?
O1 Cd1 N1 C34 82.8(6) . . . . ?
O2 Cd1 N1 C34 29.9(6) . . . . ?
N3 Cd1 N1 C33 126.7(11) . . . . ?
O3 Cd1 N1 C33 -9.4(7) . . . . ?
O4 Cd1 N1 C33 116.1(7) 2_666 . . . ?
O1 Cd1 N1 C33 -98.7(7) . . . . ?
O2 Cd1 N1 C33 -151.5(7) . . . . ?
N1 Cd1 N3 C25 -133.8(10) . . . . ?
O3 Cd1 N3 C25 2.7(6) . . . . ?
O4 Cd1 N3 C25 -123.2(6) 2_666 . . . ?
O1 Cd1 N3 C25 91.2(6) . . . . ?
O2 Cd1 N3 C25 145.4(6) . . . . ?
N1 Cd1 N3 C23 50.4(14) . . . . ?
O3 Cd1 N3 C23 -173.1(7) . . . . ?
O4 Cd1 N3 C23 61.0(7) 2_666 . . . ?
O1 Cd1 N3 C23 -84.6(7) . . . . ?
O2 Cd1 N3 C23 -30.4(7) . . . . ?
Cd1 O1 C1 O2 -3.1(8) . . . . ?
Cd1 O1 C1 C2 177.6(6) . . . . ?
Cd1 O2 C1 O1 3.1(7) . . . . ?
Cd1 O2 C1 C2 -177.7(6) . . . . ?
C6 C7 C2 C3 1.0(13) . . . . ?
C6 C7 C2 C1 -179.0(8) . . . . ?
O1 C1 C2 C7 -150.3(8) . . . . ?
O2 C1 C2 C7 30.4(11) . . . . ?
O1 C1 C2 C3 29.7(11) . . . . ?
O2 C1 C2 C3 -149.6(7) . . . . ?
C2 C7 C6 C5 1.3(14) . . . . ?
C7 C2 C3 C4 -3.2(11) . . . . ?
C1 C2 C3 C4 176.8(7) . . . . ?
C5 C4 C3 C2 3.1(11) . . . . ?
C7 C6 C5 C4 -1.4(14) . . . . ?
C7 C6 C5 C8 170.8(8) . . . . ?
C3 C4 C5 C6 -0.8(12) . . . . ?
C3 C4 C5 C8 -173.4(7) . . . . ?
C6 C5 C8 C10 -130.6(9) . . . 2 ?
C4 C5 C8 C10 42.0(11) . . . 2 ?
C6 C5 C8 C9 47.8(12) . . . . ?
C4 C5 C8 C9 -139.6(8) . . . . ?
C11 O6 C9 C10 13.4(15) . . . . ?
C11 O6 C9 C8 -168.8(10) . . . . ?
C8 C10 C9 O6 179.7(8) 2 . . . ?
C8 C10 C9 C8 1.9(15) 2 . . . ?
C10 C8 C9 O6 -179.8(8) 2 . . . ?
C5 C8 C9 O6 1.7(13) . . . . ?
C10 C8 C9 C10 -1.8(14) 2 . . . ?
C5 C8 C9 C10 179.7(8) . . . . ?
Cd1 O3 C12 O4 0.2(8) . . . . ?
Cd1 O3 C12 C13 -176.5(4) . . . . ?
Cd1 O4 C12 O3 119(2) 2_666 . . . ?
Cd1 O4 C12 C13 -65(2) 2_666 . . . ?
O3 C12 C13 C18 -176.1(6) . . . . ?
O4 C12 C13 C18 7.1(10) . . . . ?
O3 C12 C13 C14 4.1(10) . . . . ?
O4 C12 C13 C14 -172.7(7) . . . . ?
C18 C13 C14 C15 -2.8(12) . . . . ?
C12 C13 C14 C15 177.0(7) . . . . ?
C14 C13 C18 C17 1.7(12) . . . . ?
C12 C13 C18 C17 -178.1(6) . . . . ?
C16 C17 C18 C13 0.4(12) . . . . ?
C18 C17 C16 C15 -1.2(12) . . . . ?
C18 C17 C16 C19 178.6(7) . . . . ?
C21 C20 C19 C21 -1.9(13) 2_567 . . . ?
C21 C20 C19 C16 175.5(7) 2_567 . . . ?
C15 C16 C19 C20 -41.0(11) . . . . ?
C17 C16 C19 C20 139.2(8) . . . . ?
C15 C16 C19 C21 136.2(9) . . . . ?
C17 C16 C19 C21 -43.6(11) . . . . ?
C22 O5 C21 C19 -179.0(9) . . . . ?
C22 O5 C21 C20 -1.7(14) . . . 2_567 ?
C20 C19 C21 O5 179.3(7) . . . . ?
C16 C19 C21 O5 2.1(11) . . . . ?
C20 C19 C21 C20 1.8(13) . . . 2_567 ?
C16 C19 C21 C20 -175.4(7) . . . 2_567 ?
C17 C16 C15 C14 0.0(13) . . . . ?
C19 C16 C15 C14 -179.8(7) . . . . ?
C13 C14 C15 C16 2.0(14) . . . . ?
C25 N3 C23 C24 -1.5(9) . . . . ?
Cd1 N3 C23 C24 174.7(5) . . . . ?
N3 C23 C24 N4 0.3(10) . . . . ?
C25 N4 C24 C23 1.1(9) . . . . ?
C26 N4 C24 C23 179.8(7) . . . . ?
C23 N3 C25 N4 2.3(9) . . . . ?
Cd1 N3 C25 N4 -174.5(4) . . . . ?
C24 N4 C25 N3 -2.1(8) . . . . ?
C26 N4 C25 N3 179.1(6) . . . . ?
C25 N4 C26 C27 -29.7(10) . . . . ?
C24 N4 C26 C27 151.8(8) . . . . ?
C25 N4 C26 C29 148.0(7) . . . . ?
C24 N4 C26 C29 -30.5(11) . . . . ?
C27 C26 C29 C30 -1.0(13) . . . . ?
N4 C26 C29 C30 -178.7(7) . . . . ?
C29 C26 C27 C28 0.6(12) . . . . ?
N4 C26 C27 C28 178.3(7) . . . . ?
C34 N1 C33 C32 -0.8(9) . . . . ?
Cd1 N1 C33 C32 -179.5(5) . . . . ?
C33 N1 C34 N2 -0.8(9) . . . . ?
Cd1 N1 C34 N2 178.1(4) . . . . ?
C32 N2 C34 N1 2.0(9) . . . . ?
C31 N2 C34 N1 178.7(6) 1_645 . . . ?
N1 C33 C32 N2 2.0(9) . . . . ?
C34 N2 C32 C33 -2.3(9) . . . . ?
C31 N2 C32 C33 -179.1(7) 1_645 . . . ?
C30 C31 C28 C27 0.7(12) . . . . ?
N2 C31 C28 C27 -179.1(7) 1_465 . . . ?
C26 C27 C28 C31 -0.4(12) . . . . ?
C26 C29 C30 C31 1.3(13) . . . . ?
C28 C31 C30 C29 -1.2(13) . . . . ?
N2 C31 C30 C29 178.6(7) 1_465 . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.944
_refine_diff_density_min         -2.748
_refine_diff_density_rms         0.186
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 359 99 ' '
_platon_squeeze_details          
; 
;
_database_code_depnum_ccdc_archive 'CCDC 983298'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H41 N5 Ni O8'
_chemical_formula_weight         838.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcm

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

_cell_length_a                   7.2985(4)
_cell_length_b                   16.4843(10)
_cell_length_c                   34.438(2)
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                90.000(2)
_cell_volume                     4143.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6332
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      22.53

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      1.344
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_T_max  0.8662
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71648
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.59
_reflns_number_total             4888
_reflns_number_gt                3731
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0321P)²+6.6133P] where P=(Fo²+2Fc²)/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         4888
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.59383(7) 0.27774(3) 0.2500 0.02889(14) Uani 1 2 d S . .
O1 O 0.5076(3) 0.19902(12) 0.20723(6) 0.0405(5) Uani 1 1 d . . .
O2 O 0.2615(3) 0.26200(14) 0.18284(7) 0.0543(6) Uani 1 1 d . . .
O5 O 0.5675(4) -0.08155(14) 0.06852(6) 0.0584(7) Uani 1 1 d . . .
O3 O 0.8393(4) 0.21071(16) 0.2500 0.0374(6) Uani 1 2 d S . .
O4 O 0.3381(4) 0.33669(16) 0.2500 0.0374(6) Uani 1 2 d S . .
H4A H 0.2733 0.3195 0.2688 0.056 Uiso 1 1 d R . .
N1 N 0.6895(3) 0.35172(14) 0.29397(6) 0.0364(5) Uani 1 1 d . . .
N2 N 0.8474(4) 0.39452(16) 0.34400(7) 0.0420(6) Uani 1 1 d . . .
N3 N 0.9567(5) 0.0837(2) 0.2500 0.0469(9) Uani 1 2 d S . .
C2 C 0.4134(4) 0.16347(16) 0.14447(8) 0.0347(6) Uani 1 1 d . . .
C4 C 0.5960(4) 0.07992(18) 0.10223(8) 0.0401(7) Uani 1 1 d . . .
H4 H 0.7041 0.0517 0.0976 0.048 Uiso 1 1 calc R . .
C3 C 0.5732(4) 0.12152(18) 0.13694(8) 0.0376(6) Uani 1 1 d . . .
H3 H 0.6666 0.1211 0.1553 0.045 Uiso 1 1 calc R . .
C10 C 0.5368(5) -0.04301(18) 0.03390(8) 0.0415(7) Uani 1 1 d . . .
C8 C 0.4829(4) 0.03804(18) 0.03632(8) 0.0399(7) Uani 1 1 d . . .
C5 C 0.4589(4) 0.08011(17) 0.07445(8) 0.0376(7) Uani 1 1 d . . .
C9 C 0.4466(5) 0.08006(18) 0.00208(8) 0.0428(7) Uani 1 1 d . . .
H9 H 0.4079(14) 0.138(2) 0.00346(10) 0.051 Uiso 1 1 d R . .
C7 C 0.2750(5) 0.16228(19) 0.11687(9) 0.0440(7) Uani 1 1 d . . .
H7 H 0.162(4) 0.1905(11) 0.1217(2) 0.053 Uiso 1 1 d R . .
C6 C 0.2985(5) 0.12098(19) 0.08230(9) 0.0449(7) Uani 1 1 d . . .
H6 H 0.202(4) 0.12064(19) 0.0637(7) 0.054 Uiso 1 1 d R . .
C11 C 0.5805(5) -0.1669(2) 0.06872(10) 0.0530(9) Uani 1 1 d . . .
H11A H 0.4753 -0.1898 0.0561 0.080 Uiso 1 1 d . . .
H11B H 0.5857 -0.1860 0.0951 0.080 Uiso 1 1 d . . .
H11C H 0.6896 -0.1834 0.0553 0.080 Uiso 1 1 d . . .
C1 C 0.3905(4) 0.21247(17) 0.18116(8) 0.0373(6) Uani 1 1 d . . .
C19 C 0.9036(4) 0.2735(2) 0.48158(8) 0.0422(7) Uani 1 1 d . . .
C17 C 0.8853(4) 0.2785(2) 0.41152(9) 0.0460(7) Uani 1 1 d . . .
H17 H 0.8577(12) 0.2526(10) 0.3882(9) 0.055 Uiso 1 1 d R . .
C16 C 0.9436(4) 0.3580(2) 0.41100(9) 0.0436(7) Uani 1 1 d . . .
C18 C 0.8662(4) 0.2364(2) 0.44599(9) 0.0462(8) Uani 1 1 d . . .
H18 H 0.8274(16) 0.182(2) 0.44549(9) 0.055 Uiso 1 1 d R . .
C20 C 0.9483(5) 0.3552(2) 0.48081(9) 0.0525(9) Uani 1 1 d . . .
H20 H 0.9644(8) 0.3824(12) 0.5038(10) 0.063 Uiso 1 1 d R . .
C21 C 0.9690(5) 0.3968(2) 0.44642(9) 0.0517(8) Uani 1 1 d . . .
H21 H 1.0019(14) 0.454(2) 0.44694(9) 0.062 Uiso 1 1 d R . .
C15 C 0.9915(5) 0.4003(3) 0.37347(10) 0.0522(8) Uani 1 1 d . . .
C13 C 0.6917(5) 0.4392(2) 0.34296(10) 0.0560(9) Uani 1 1 d . . .
H13 H 0.6575(15) 0.4804(17) 0.3603(7) 0.067 Uiso 1 1 d R . .
C14 C 0.8410(4) 0.34260(18) 0.31394(8) 0.0377(6) Uani 1 1 d . . .
H14 H 0.928(3) 0.3067(14) 0.3083(2) 0.045 Uiso 1 1 d R . .
C12 C 0.5956(5) 0.4126(2) 0.31207(10) 0.0523(9) Uani 1 1 d . . .
H12 H 0.483(5) 0.4327(9) 0.3043(3) 0.063 Uiso 1 1 d R . .
C22 C 0.8226(7) 0.1362(3) 0.2500 0.0468(11) Uani 1 2 d S . .
H22 H 0.697(7) 0.1145(12) 0.2500 0.056 Uiso 1 2 d SR . .
C23 C 1.1445(9) 0.1078(4) 0.2500 0.128(4) Uani 1 2 d S . .
H23A H 1.1499 0.1665 0.2500 0.192 Uiso 1 2 d S . .
H23B H 1.2016 0.0897 0.2267 0.192 Uiso 0.50 1 d P . .
C24 C 0.9259(10) -0.0037(3) 0.2500 0.100(3) Uani 1 2 d S . .
H24A H 0.7948 -0.0135 0.2500 0.150 Uiso 1 2 d S . .
H24B H 0.9804 -0.0270 0.2725 0.150 Uiso 0.50 1 d P . .
H15A H 1.008(5) 0.459(2) 0.3784(11) 0.063(11) Uiso 1 1 d . . .
H15B H 1.105(6) 0.376(2) 0.3629(11) 0.066(12) Uiso 1 1 d . . .


_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 2.0614(19) 6_556 ?
Ni1 O1 2.0614(19) . ?
Ni1 N1 2.066(2) . ?
Ni1 N1 2.066(2) 6_556 ?
Ni1 O4 2.104(3) . ?
Ni1 O3 2.105(3) . ?
O1 C1 1.259(3) . ?
O2 C1 1.248(3) . ?
O5 C10 1.369(3) . ?
O5 C11 1.411(4) . ?
O3 C22 1.234(5) . ?
O4 H4A 0.8500 . ?
N1 C14 1.311(4) . ?
N1 C12 1.366(4) . ?
N2 C14 1.344(4) . ?
N2 C13 1.355(4) . ?
N2 C15 1.465(4) . ?
N3 C22 1.306(6) . ?
N3 C23 1.427(8) . ?
N3 C24 1.458(7) . ?
C2 C3 1.380(4) . ?
C2 C7 1.387(4) . ?
C2 C1 1.509(4) . ?
C4 C5 1.384(4) . ?
C4 C3 1.388(4) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C10 C9 1.387(4) 5_655 ?
C10 C8 1.395(4) . ?
C8 C9 1.393(4) . ?
C8 C5 1.496(4) . ?
C5 C6 1.377(4) . ?
C9 C10 1.387(4) 5_655 ?
C9 H9 0.9927 . ?
C7 C6 1.382(4) . ?
C7 H7 0.9593 . ?
C6 H6 0.9491 . ?
C11 H11A 0.9591 . ?
C11 H11B 0.9621 . ?
C11 H11C 0.9604 . ?
C19 C20 1.387(5) . ?
C19 C18 1.396(4) . ?
C19 C19 1.487(6) 3_556 ?
C17 C16 1.378(5) . ?
C17 C18 1.382(5) . ?
C17 H17 0.9330 . ?
C16 C21 1.390(4) . ?
C16 C15 1.510(5) . ?
C18 H18 0.9451 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9180 . ?
C21 H21 0.9759 . ?
C15 H15A 0.99(4) . ?
C15 H15B 0.99(4) . ?
C13 C12 1.348(5) . ?
C13 H13 0.9385 . ?
C14 H14 0.8913 . ?
C12 H12 0.9287 . ?
C22 H22 0.9806 . ?
C23 H23A 0.9679 . ?
C23 H23B 0.9531 . ?
C24 H24A 0.9708 . ?
C24 H24B 0.9524 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 91.22(12) 6_556 . ?
O1 Ni1 N1 87.19(9) 6_556 . ?
O1 Ni1 N1 176.89(9) . . ?
O1 Ni1 N1 176.89(9) 6_556 6_556 ?
O1 Ni1 N1 87.19(9) . 6_556 ?
N1 Ni1 N1 94.28(13) . 6_556 ?
O1 Ni1 O4 91.15(8) 6_556 . ?
O1 Ni1 O4 91.15(8) . . ?
N1 Ni1 O4 91.56(9) . . ?
N1 Ni1 O4 91.56(9) 6_556 . ?
O1 Ni1 O3 85.95(8) 6_556 . ?
O1 Ni1 O3 85.95(8) . . ?
N1 Ni1 O3 91.27(9) . . ?
N1 Ni1 O3 91.27(9) 6_556 . ?
O4 Ni1 O3 175.84(11) . . ?
C1 O1 Ni1 127.28(18) . . ?
C10 O5 C11 118.6(2) . . ?
C22 O3 Ni1 116.0(3) . . ?
Ni1 O4 H4A 109.9 . . ?
C14 N1 C12 105.6(2) . . ?
C14 N1 Ni1 127.0(2) . . ?
C12 N1 Ni1 126.8(2) . . ?
C14 N2 C13 107.3(3) . . ?
C14 N2 C15 126.9(3) . . ?
C13 N2 C15 125.8(3) . . ?
C22 N3 C23 122.4(4) . . ?
C22 N3 C24 122.6(5) . . ?
C23 N3 C24 115.0(5) . . ?
C3 C2 C7 118.6(3) . . ?
C3 C2 C1 121.3(3) . . ?
C7 C2 C1 120.0(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O5 C10 C9 124.0(3) . 5_655 ?
O5 C10 C8 116.0(3) . . ?
C9 C10 C8 120.0(3) 5_655 . ?
C9 C8 C10 118.6(3) . . ?
C9 C8 C5 119.4(3) . . ?
C10 C8 C5 122.0(3) . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C8 119.9(3) . . ?
C4 C5 C8 121.4(3) . . ?
C10 C9 C8 121.4(3) 5_655 . ?
C10 C9 H9 119.3 5_655 . ?
C8 C9 H9 119.3 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.8 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
O5 C11 H11A 109.6 . . ?
O5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.4 . . ?
O5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.3 . . ?
O2 C1 O1 126.5(3) . . ?
O2 C1 C2 118.2(2) . . ?
O1 C1 C2 115.3(3) . . ?
C20 C19 C18 117.0(3) . . ?
C20 C19 C19 121.5(3) . 3_556 ?
C18 C19 C19 121.4(4) . 3_556 ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.3 . . ?
C17 C16 C21 117.9(3) . . ?
C17 C16 C15 121.5(3) . . ?
C21 C16 C15 120.5(3) . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.7 . . ?
N2 C15 C16 113.4(3) . . ?
N2 C15 H15A 106(2) . . ?
C16 C15 H15A 109(2) . . ?
N2 C15 H15B 109(2) . . ?
C16 C15 H15B 109(2) . . ?
H15A C15 H15B 111(3) . . ?
C12 C13 N2 106.3(3) . . ?
C12 C13 H13 126.9 . . ?
N2 C13 H13 126.9 . . ?
N1 C14 N2 111.1(3) . . ?
N1 C14 H14 124.4 . . ?
N2 C14 H14 124.4 . . ?
C13 C12 N1 109.8(3) . . ?
C13 C12 H12 125.0 . . ?
N1 C12 H12 125.2 . . ?
O3 C22 N3 125.8(5) . . ?
O3 C22 H22 117.1 . . ?
N3 C22 H22 117.1 . . ?
N3 C23 H23A 108.5 . . ?
N3 C23 H23B 109.4 . . ?
H23A C23 H23B 107.2 . . ?
N3 C24 H24A 108.5 . . ?
N3 C24 H24B 109.6 . . ?
H24A C24 H24B 110.1 . . ?

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 Ni1 O1 C1 120.2(2) 6_556 . . . ?
N1 Ni1 O1 C1 179(100) . . . . ?
N1 Ni1 O1 C1 -62.5(3) 6_556 . . . ?
O4 Ni1 O1 C1 29.0(3) . . . . ?
O3 Ni1 O1 C1 -153.9(3) . . . . ?
O1 Ni1 O3 C22 45.76(6) 6_556 . . . ?
O1 Ni1 O3 C22 -45.76(6) . . . . ?
N1 Ni1 O3 C22 132.85(7) . . . . ?
N1 Ni1 O3 C22 -132.85(7) 6_556 . . . ?
O4 Ni1 O3 C22 0.0 . . . . ?
O1 Ni1 N1 C14 78.4(2) 6_556 . . . ?
O1 Ni1 N1 C14 19.2(19) . . . . ?
N1 Ni1 N1 C14 -98.8(2) 6_556 . . . ?
O4 Ni1 N1 C14 169.5(2) . . . . ?
O3 Ni1 N1 C14 -7.5(3) . . . . ?
O1 Ni1 N1 C12 -90.9(3) 6_556 . . . ?
O1 Ni1 N1 C12 -150.1(17) . . . . ?
N1 Ni1 N1 C12 91.8(3) 6_556 . . . ?
O4 Ni1 N1 C12 0.2(3) . . . . ?
O3 Ni1 N1 C12 -176.8(3) . . . . ?
C7 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 C4 -176.8(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C11 O5 C10 C9 -13.4(5) . . . 5_655 ?
C11 O5 C10 C8 165.6(3) . . . . ?
O5 C10 C8 C9 -178.9(3) . . . . ?
C9 C10 C8 C9 0.1(5) 5_655 . . . ?
O5 C10 C8 C5 -0.5(5) . . . . ?
C9 C10 C8 C5 178.6(3) 5_655 . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 C8 177.9(3) . . . . ?
C9 C8 C5 C6 50.2(4) . . . . ?
C10 C8 C5 C6 -128.3(3) . . . . ?
C9 C8 C5 C4 -129.0(3) . . . . ?
C10 C8 C5 C4 52.5(4) . . . . ?
C10 C8 C9 C10 -0.1(6) . . . 5_655 ?
C5 C8 C9 C10 -178.6(3) . . . 5_655 ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C1 C2 C7 C6 176.7(3) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C8 C5 C6 C7 -178.1(3) . . . . ?
C2 C7 C6 C5 0.1(5) . . . . ?
Ni1 O1 C1 O2 -26.1(5) . . . . ?
Ni1 O1 C1 C2 153.30(19) . . . . ?
C3 C2 C1 O2 165.4(3) . . . . ?
C7 C2 C1 O2 -12.3(4) . . . . ?
C3 C2 C1 O1 -14.0(4) . . . . ?
C7 C2 C1 O1 168.3(3) . . . . ?
C18 C17 C16 C21 -5.0(5) . . . . ?
C18 C17 C16 C15 170.8(3) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C20 C19 C18 C17 4.2(5) . . . . ?
C19 C19 C18 C17 -173.1(2) 3_556 . . . ?
C18 C19 C20 C21 -4.9(5) . . . . ?
C19 C19 C20 C21 172.4(3) 3_556 . . . ?
C19 C20 C21 C16 0.7(6) . . . . ?
C17 C16 C21 C20 4.3(5) . . . . ?
C15 C16 C21 C20 -171.5(3) . . . . ?
C14 N2 C15 C16 -99.3(4) . . . . ?
C13 N2 C15 C16 78.2(5) . . . . ?
C17 C16 C15 N2 52.0(5) . . . . ?
C21 C16 C15 N2 -132.3(3) . . . . ?
C14 N2 C13 C12 0.0(4) . . . . ?
C15 N2 C13 C12 -177.9(3) . . . . ?
C12 N1 C14 N2 0.3(4) . . . . ?
Ni1 N1 C14 N2 -170.8(2) . . . . ?
C13 N2 C14 N1 -0.2(4) . . . . ?
C15 N2 C14 N1 177.6(3) . . . . ?
N2 C13 C12 N1 0.2(4) . . . . ?
C14 N1 C12 C13 -0.3(4) . . . . ?
Ni1 N1 C12 C13 170.9(3) . . . . ?
Ni1 O3 C22 N3 180.0 . . . . ?
C23 N3 C22 O3 0.0 . . . . ?
C24 N3 C22 O3 180.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 983299'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H48 N6 Ni O10'
_chemical_formula_weight         903.61

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8266(7)
_cell_length_b                   12.4225(7)
_cell_length_c                   16.9020(10)
_cell_angle_alpha                107.5810(10)
_cell_angle_beta                 91.9470(10)
_cell_angle_gamma                99.3780(10)
_cell_volume                     2129.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7754
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      1.409
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8422
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19540
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.62
_reflns_number_total             9726
_reflns_number_gt                7989
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0652P)²+1.2497P] where P=(Fo²+2Fc²)/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         9726
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.006
_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 0.5000 0.5000 1.0000 0.00969(9) Uani 1 2 d S . .
Ni2 Ni 0.0000 -0.5000 0.0000 0.00932(9) Uani 1 2 d S . .
O3 O 0.38299(11) 0.54979(10) 0.92028(7) 0.0126(2) Uani 1 1 d . . .
O4 O 0.52714(12) 0.65865(12) 0.87098(8) 0.0190(3) Uani 1 1 d . . .
O5 O 0.34131(11) 0.40453(10) 1.02610(7) 0.0135(2) Uani 1 1 d . . .
H5B H 0.3620 0.3712 1.0604 0.020 Uiso 1 1 d R . .
H5C H 0.2906 0.4485 1.0473 0.020 Uiso 1 1 d R . .
O6 O -0.15827(11) -0.60432(10) 0.02038(7) 0.0132(2) Uani 1 1 d . . .
H6B H -0.1382 -0.6358 0.0560 0.020 Uiso 1 1 d R . .
H6C H -0.2136 -0.5640 0.0386 0.020 Uiso 1 1 d R . .
O1 O 0.02108(12) -0.33452(12) -0.12371(8) 0.0190(3) Uani 1 1 d . . .
O2 O -0.11648(11) -0.46017(10) -0.08466(7) 0.0125(2) Uani 1 1 d . . .
O20 O -0.39337(16) -0.28083(13) -0.40300(10) 0.0337(4) Uani 1 1 d . . .
O22 O 0.16557(14) 0.70731(12) 0.55744(9) 0.0277(3) Uani 1 1 d . . .
N1 N -0.02318(14) -0.35740(12) 0.09863(9) 0.0124(3) Uani 1 1 d . . .
C3 C -0.08653(18) -0.20238(16) 0.18160(12) 0.0194(4) Uani 1 1 d . . .
H3 H -0.1320 -0.1442 0.2027 0.023 Uiso 1 1 calc R . .
N3 N 0.51337(14) 0.35955(12) 0.89803(9) 0.0125(3) Uani 1 1 d . . .
C16 C 0.57830(17) 0.21329(16) 0.80526(11) 0.0174(4) Uani 1 1 d . . .
H16 H 0.6246 0.1575 0.7798 0.021 Uiso 1 1 calc R . .
N2 N 0.02018(14) -0.22018(13) 0.21957(9) 0.0149(3) Uani 1 1 d . . .
C21 C 0.21524(17) 0.50642(15) 0.77768(11) 0.0152(3) Uani 1 1 d . . .
H21 H 0.1882 0.4732 0.8180 0.018 Uiso 1 1 calc R . .
N4 N 0.46948(14) 0.23455(13) 0.77180(9) 0.0142(3) Uani 1 1 d . . .
C30 C -0.07983(16) -0.40393(15) -0.13458(11) 0.0132(3) Uani 1 1 d . . .
C37 C -0.41207(18) -0.48055(17) -0.43108(11) 0.0193(4) Uani 1 1 d . . .
C18 C 0.43434(17) 0.32310(15) 0.83050(11) 0.0144(3) Uani 1 1 d . . .
H18 H 0.3635 0.3541 0.8239 0.017 Uiso 1 1 calc R . .
C17 C 0.60338(17) 0.29048(15) 0.88257(11) 0.0161(4) Uani 1 1 d . . .
H17 H 0.6712 0.2961 0.9198 0.019 Uiso 1 1 calc R . .
C26 C 0.08792(18) 0.51879(17) 0.57004(11) 0.0190(4) Uani 1 1 d . . .
C27 C 0.00228(18) 0.41598(17) 0.53664(12) 0.0207(4) Uani 1 1 d . . .
H27 H 0.0030 0.3580 0.5608 0.025 Uiso 1 1 calc R . .
C13 C 0.40339(18) 0.17266(15) 0.69235(11) 0.0169(4) Uani 1 1 d . . .
C4 C 0.08244(18) -0.15271(16) 0.29902(11) 0.0170(4) Uani 1 1 d . . .
C28 C 0.08346(19) 0.60311(17) 0.53076(12) 0.0207(4) Uani 1 1 d . . .
C1 C -0.11133(17) -0.28669(16) 0.10768(11) 0.0163(4) Uani 1 1 d . . .
H1 H -0.1780 -0.2958 0.0686 0.020 Uiso 1 1 calc R . .
C36 C -0.32441(18) -0.46262(17) -0.35684(11) 0.0180(4) Uani 1 1 d . . .
C22 C 0.13570(17) 0.48908(16) 0.70709(11) 0.0164(4) Uani 1 1 d . . .
H22 H 0.0554 0.4457 0.7013 0.020 Uiso 1 1 calc R . .
C10 C 0.27148(19) 0.04620(16) 0.53766(11) 0.0194(4) Uani 1 1 d . . .
C24 C 0.29634(19) 0.5989(2) 0.65466(13) 0.0249(4) Uani 1 1 d . . .
H24 H 0.3250 0.6286 0.6129 0.030 Uiso 1 1 calc R . .
C34 C -0.35335(18) -0.52609(16) -0.30230(11) 0.0177(4) Uani 1 1 d . . .
H34 H -0.4261 -0.5816 -0.3140 0.021 Uiso 1 1 calc R . .
C35 C -0.21254(19) -0.38093(19) -0.33794(13) 0.0246(4) Uani 1 1 d . . .
H35 H -0.1908 -0.3380 -0.3736 0.030 Uiso 1 1 calc R . .
C20 C 0.33485(17) 0.57281(15) 0.78878(11) 0.0140(3) Uani 1 1 d . . .
C7 C 0.20405(19) -0.02249(16) 0.45527(11) 0.0198(4) Uani 1 1 d . . .
C23 C 0.17462(18) 0.53599(17) 0.64462(11) 0.0180(4) Uani 1 1 d . . .
C31 C -0.16547(17) -0.42627(15) -0.21208(11) 0.0141(3) Uani 1 1 d . . .
C25 C 0.37528(18) 0.61797(18) 0.72555(12) 0.0221(4) Uani 1 1 d . . .
H25 H 0.4557 0.6610 0.7313 0.027 Uiso 1 1 calc R . .
C32 C -0.27518(17) -0.50781(15) -0.23063(11) 0.0156(4) Uani 1 1 d . . .
H32 H -0.2966 -0.5506 -0.1949 0.019 Uiso 1 1 calc R . .
C12 C 0.4365(3) 0.0732(2) 0.64532(16) 0.0523(9) Uani 1 1 d . . .
H12 H 0.5033 0.0466 0.6647 0.063 Uiso 1 1 calc R . .
C6 C 0.2022(2) -0.14069(17) 0.42389(12) 0.0265(5) Uani 1 1 d . . .
H6A H 0.2418 -0.1766 0.4558 0.032 Uiso 1 1 calc R . .
C33 C -0.13457(18) -0.36359(18) -0.26720(12) 0.0212(4) Uani 1 1 d . . .
H33 H -0.0606 -0.3096 -0.2560 0.025 Uiso 1 1 calc R . .
C15 C 0.2404(2) 0.1475(2) 0.58545(14) 0.0429(7) Uani 1 1 d . . .
H15 H 0.1738 0.1742 0.5661 0.051 Uiso 1 1 calc R . .
C38 C -0.46873(19) -0.59110(18) -0.47829(12) 0.0214(4) Uani 1 1 d . . .
H38 H -0.4482 -0.6531 -0.4641 0.026 Uiso 1 1 calc R . .
C39 C -0.44453(19) -0.38830(18) -0.45363(12) 0.0224(4) Uani 1 1 d . . .
C11 C 0.3714(3) 0.0114(2) 0.56886(15) 0.0494(8) Uani 1 1 d . . .
H11 H 0.3962 -0.0558 0.5376 0.059 Uiso 1 1 calc R . .
C5 C 0.1428(2) -0.20500(16) 0.34659(12) 0.0233(4) Uani 1 1 d . . .
H5A H 0.1433 -0.2833 0.3265 0.028 Uiso 1 1 calc R . .
C19 C 0.42212(16) 0.59643(15) 0.86557(11) 0.0132(3) Uani 1 1 d . . .
C8 C 0.1434(2) 0.02826(18) 0.40588(13) 0.0300(5) Uani 1 1 d . . .
H8 H 0.1435 0.1068 0.4254 0.036 Uiso 1 1 calc R . .
C14 C 0.3058(2) 0.2110(2) 0.66179(14) 0.0414(7) Uani 1 1 d . . .
H14 H 0.2834 0.2798 0.6923 0.050 Uiso 1 1 calc R . .
C2 C 0.05466(17) -0.31492(15) 0.16673(11) 0.0138(3) Uani 1 1 d . . .
H2 H 0.1240 -0.3456 0.1773 0.017 Uiso 1 1 calc R . .
C9 C 0.0827(2) -0.03577(17) 0.32805(13) 0.0290(5) Uani 1 1 d . . .
H9 H 0.0428 -0.0005 0.2959 0.035 Uiso 1 1 calc R . .
C40 C -0.4510(2) -0.18846(19) -0.40802(15) 0.0342(5) Uani 1 1 d . . .
H40A H -0.4398 -0.1769 -0.4612 0.051 Uiso 1 1 calc R . .
H40B H -0.4132 -0.1199 -0.3645 0.051 Uiso 1 1 calc R . .
H40C H -0.5392 -0.2059 -0.4018 0.051 Uiso 1 1 calc R . .
C29 C 0.1266(3) 0.7887(2) 0.62356(19) 0.0574(8) Uani 1 1 d . . .
H29A H 0.0547 0.8132 0.6045 0.086 Uiso 1 1 calc R . .
H29B H 0.1935 0.8536 0.6450 0.086 Uiso 1 1 calc R . .
H29C H 0.1047 0.7555 0.6668 0.086 Uiso 1 1 calc R . .
O8 O 0.8746(2) 0.04922(16) 0.19534(12) 0.0451(5) Uani 1 1 d . . .
N5 N 0.7068(2) 0.06150(17) 0.11610(15) 0.0369(5) Uani 1 1 d . . .
C45 C 0.6312(3) -0.0473(3) 0.1156(3) 0.0734(12) Uani 1 1 d . . .
H45A H 0.6748 -0.0803 0.1502 0.110 Uiso 1 1 calc R . .
H45B H 0.6173 -0.0990 0.0596 0.110 Uiso 1 1 calc R . .
H45C H 0.5519 -0.0342 0.1366 0.110 Uiso 1 1 calc R . .
C44 C 0.6493(3) 0.1267(2) 0.07193(18) 0.0407(6) Uani 1 1 d . . .
H44A H 0.7057 0.1972 0.0772 0.061 Uiso 1 1 calc R . .
H44B H 0.5724 0.1436 0.0952 0.061 Uiso 1 1 calc R . .
H44C H 0.6317 0.0826 0.0141 0.061 Uiso 1 1 calc R . .
C46 C 0.8207(2) 0.09956(19) 0.15659(15) 0.0332(5) Uani 1 1 d . . .
H46 H 0.8631 0.1704 0.1554 0.040 Uiso 1 1 calc R . .
O7 O 0.3438(2) 0.02518(18) 0.21120(14) 0.0594(6) Uani 1 1 d . . .
N6 N 0.21757(19) 0.05477(16) 0.11302(14) 0.0324(4) Uani 1 1 d . . .
C41 C 0.1796(3) 0.1359(2) 0.07447(19) 0.0447(6) Uani 1 1 d . . .
H41A H 0.0994 0.1525 0.0918 0.067 Uiso 1 1 calc R . .
H41B H 0.1734 0.1030 0.0149 0.067 Uiso 1 1 calc R . .
H41C H 0.2409 0.2055 0.0912 0.067 Uiso 1 1 calc R . .
C42 C 0.1382(3) -0.0581(2) 0.0895(2) 0.0447(6) Uani 1 1 d . . .
H42A H 0.1736 -0.1057 0.1161 0.067 Uiso 1 1 calc R . .
H42B H 0.1330 -0.0923 0.0302 0.067 Uiso 1 1 calc R . .
H42C H 0.0556 -0.0508 0.1068 0.067 Uiso 1 1 calc R . .
C43 C 0.3105(2) 0.0868(2) 0.17306(18) 0.0408(6) Uani 1 1 d . . .
H43 H 0.3540 0.1620 0.1874 0.049 Uiso 1 1 calc R . .


_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 O5 2.0631(12) . ?
Ni1 O5 2.0631(12) 2_667 ?
Ni1 N3 2.0780(14) . ?
Ni1 N3 2.0780(14) 2_667 ?
Ni1 O3 2.1085(12) 2_667 ?
Ni1 O3 2.1085(12) . ?
Ni2 O6 2.0786(12) . ?
Ni2 O6 2.0786(12) 2_545 ?
Ni2 N1 2.0903(14) . ?
Ni2 N1 2.0903(14) 2_545 ?
Ni2 O2 2.0955(12) 2_545 ?
Ni2 O2 2.0955(12) . ?
O3 C19 1.281(2) . ?
O4 C19 1.250(2) . ?
O5 H5B 0.8502 . ?
O5 H5C 0.8500 . ?
O6 H6B 0.8500 . ?
O6 H6C 0.8499 . ?
O1 C30 1.247(2) . ?
O2 C30 1.283(2) . ?
O20 C39 1.363(2) . ?
O20 C40 1.415(3) . ?
O22 C28 1.384(2) . ?
O22 C29 1.392(3) . ?
N1 C2 1.317(2) . ?
N1 C1 1.381(2) . ?
C3 C1 1.351(2) . ?
C3 N2 1.383(2) . ?
C3 H3 0.9300 . ?
N3 C18 1.317(2) . ?
N3 C17 1.382(2) . ?
C16 C17 1.355(2) . ?
C16 N4 1.387(2) . ?
C16 H16 0.9300 . ?
N2 C2 1.361(2) . ?
N2 C4 1.426(2) . ?
C21 C22 1.388(2) . ?
C21 C20 1.391(3) . ?
C21 H21 0.9300 . ?
N4 C18 1.357(2) . ?
N4 C13 1.428(2) . ?
C30 C31 1.506(2) . ?
C37 C38 1.389(3) . ?
C37 C39 1.403(3) . ?
C37 C36 1.485(2) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C26 C27 1.397(3) . ?
C26 C28 1.405(3) . ?
C26 C23 1.486(2) . ?
C27 C28 1.382(3) 2_566 ?
C27 H27 0.9300 . ?
C13 C12 1.363(3) . ?
C13 C14 1.373(3) . ?
C4 C5 1.383(3) . ?
C4 C9 1.385(3) . ?
C28 C27 1.382(3) 2_566 ?
C1 H1 0.9300 . ?
C36 C34 1.396(3) . ?
C36 C35 1.406(3) . ?
C22 C23 1.398(3) . ?
C22 H22 0.9300 . ?
C10 C11 1.374(3) . ?
C10 C15 1.375(3) . ?
C10 C7 1.487(3) . ?
C24 C25 1.384(3) . ?
C24 C23 1.395(3) . ?
C24 H24 0.9300 . ?
C34 C32 1.392(2) . ?
C34 H34 0.9300 . ?
C35 C33 1.380(3) . ?
C35 H35 0.9300 . ?
C20 C25 1.401(3) . ?
C20 C19 1.503(2) . ?
C7 C8 1.393(3) . ?
C7 C6 1.399(3) . ?
C31 C32 1.388(3) . ?
C31 C33 1.400(2) . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C12 C11 1.385(3) . ?
C12 H12 0.9300 . ?
C6 C5 1.380(3) . ?
C6 H6A 0.9300 . ?
C33 H33 0.9300 . ?
C15 C14 1.389(3) . ?
C15 H15 0.9300 . ?
C38 C39 1.393(3) 2_444 ?
C38 H38 0.9300 . ?
C39 C38 1.393(3) 2_444 ?
C11 H11 0.9300 . ?
C5 H5A 0.9300 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O8 C46 1.225(3) . ?
N5 C46 1.331(3) . ?
N5 C44 1.449(3) . ?
N5 C45 1.459(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 H46 0.9300 . ?
O7 C43 1.226(3) . ?
N6 C43 1.326(3) . ?
N6 C42 1.452(3) . ?
N6 C41 1.457(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?

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
O5 Ni1 O5 180.0 . 2_667 ?
O5 Ni1 N3 88.50(5) . . ?
O5 Ni1 N3 91.50(5) 2_667 . ?
O5 Ni1 N3 91.50(5) . 2_667 ?
O5 Ni1 N3 88.50(5) 2_667 2_667 ?
N3 Ni1 N3 180.000(1) . 2_667 ?
O5 Ni1 O3 92.01(5) . 2_667 ?
O5 Ni1 O3 87.99(5) 2_667 2_667 ?
N3 Ni1 O3 93.00(5) . 2_667 ?
N3 Ni1 O3 87.00(5) 2_667 2_667 ?
O5 Ni1 O3 87.99(5) . . ?
O5 Ni1 O3 92.01(5) 2_667 . ?
N3 Ni1 O3 87.00(5) . . ?
N3 Ni1 O3 93.00(5) 2_667 . ?
O3 Ni1 O3 180.000(1) 2_667 . ?
O6 Ni2 O6 180.0 . 2_545 ?
O6 Ni2 N1 93.72(5) . . ?
O6 Ni2 N1 86.28(5) 2_545 . ?
O6 Ni2 N1 86.28(5) . 2_545 ?
O6 Ni2 N1 93.72(5) 2_545 2_545 ?
N1 Ni2 N1 180.00(10) . 2_545 ?
O6 Ni2 O2 92.87(5) . 2_545 ?
O6 Ni2 O2 87.13(5) 2_545 2_545 ?
N1 Ni2 O2 86.96(5) . 2_545 ?
N1 Ni2 O2 93.04(5) 2_545 2_545 ?
O6 Ni2 O2 87.13(5) . . ?
O6 Ni2 O2 92.87(5) 2_545 . ?
N1 Ni2 O2 93.04(5) . . ?
N1 Ni2 O2 86.96(5) 2_545 . ?
O2 Ni2 O2 180.00(6) 2_545 . ?
C19 O3 Ni1 124.58(11) . . ?
Ni1 O5 H5B 109.4 . . ?
Ni1 O5 H5C 109.5 . . ?
H5B O5 H5C 109.5 . . ?
Ni2 O6 H6B 109.4 . . ?
Ni2 O6 H6C 109.5 . . ?
H6B O6 H6C 109.5 . . ?
C30 O2 Ni2 125.87(11) . . ?
C39 O20 C40 117.92(16) . . ?
C28 O22 C29 113.83(19) . . ?
C2 N1 C1 105.95(14) . . ?
C2 N1 Ni2 123.03(12) . . ?
C1 N1 Ni2 130.97(12) . . ?
C1 C3 N2 106.11(16) . . ?
C1 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C18 N3 C17 105.82(14) . . ?
C18 N3 Ni1 123.71(12) . . ?
C17 N3 Ni1 130.38(12) . . ?
C17 C16 N4 105.94(16) . . ?
C17 C16 H16 127.0 . . ?
N4 C16 H16 127.0 . . ?
C2 N2 C3 106.94(14) . . ?
C2 N2 C4 126.28(15) . . ?
C3 N2 C4 126.78(15) . . ?
C22 C21 C20 120.79(17) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C18 N4 C16 106.88(14) . . ?
C18 N4 C13 126.11(15) . . ?
C16 N4 C13 126.96(15) . . ?
O1 C30 O2 124.70(16) . . ?
O1 C30 C31 118.74(16) . . ?
O2 C30 C31 116.56(15) . . ?
C38 C37 C39 118.09(17) . . ?
C38 C37 C36 119.91(17) . . ?
C39 C37 C36 121.95(18) . . ?
N3 C18 N4 111.34(15) . . ?
N3 C18 H18 124.3 . . ?
N4 C18 H18 124.3 . . ?
C16 C17 N3 110.01(16) . . ?
C16 C17 H17 125.0 . . ?
N3 C17 H17 125.0 . . ?
C27 C26 C28 116.28(17) . . ?
C27 C26 C23 120.28(17) . . ?
C28 C26 C23 123.42(18) . . ?
C28 C27 C26 122.74(18) 2_566 . ?
C28 C27 H27 118.6 2_566 . ?
C26 C27 H27 118.6 . . ?
C12 C13 C14 118.69(18) . . ?
C12 C13 N4 119.99(17) . . ?
C14 C13 N4 121.32(17) . . ?
C5 C4 C9 120.38(17) . . ?
C5 C4 N2 119.43(16) . . ?
C9 C4 N2 120.19(16) . . ?
C27 C28 O22 117.73(17) 2_566 . ?
C27 C28 C26 120.98(18) 2_566 . ?
O22 C28 C26 121.28(17) . . ?
C3 C1 N1 110.01(16) . . ?
C3 C1 H1 125.0 . . ?
N1 C1 H1 125.0 . . ?
C34 C36 C35 117.93(17) . . ?
C34 C36 C37 120.03(17) . . ?
C35 C36 C37 122.03(17) . . ?
C21 C22 C23 120.87(17) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C11 C10 C15 116.60(18) . . ?
C11 C10 C7 120.56(18) . . ?
C15 C10 C7 122.83(18) . . ?
C25 C24 C23 121.25(18) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C32 C34 C36 121.13(18) . . ?
C32 C34 H34 119.4 . . ?
C36 C34 H34 119.4 . . ?
C33 C35 C36 120.86(18) . . ?
C33 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C21 C20 C25 118.53(16) . . ?
C21 C20 C19 122.30(16) . . ?
C25 C20 C19 119.17(16) . . ?
C8 C7 C6 117.71(17) . . ?
C8 C7 C10 121.61(17) . . ?
C6 C7 C10 120.66(17) . . ?
C24 C23 C22 118.06(17) . . ?
C24 C23 C26 121.48(17) . . ?
C22 C23 C26 120.46(17) . . ?
C32 C31 C33 118.70(16) . . ?
C32 C31 C30 121.66(16) . . ?
C33 C31 C30 119.63(16) . . ?
C24 C25 C20 120.43(18) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C31 C32 C34 120.55(17) . . ?
C31 C32 H32 119.7 . . ?
C34 C32 H32 119.7 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C5 C6 C7 121.29(18) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C35 C33 C31 120.81(18) . . ?
C35 C33 H33 119.6 . . ?
C31 C33 H33 119.6 . . ?
C10 C15 C14 121.8(2) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C37 C38 C39 121.86(18) . 2_444 ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 2_444 . ?
O20 C39 C38 123.20(18) . 2_444 ?
O20 C39 C37 116.62(17) . . ?
C38 C39 C37 120.06(19) 2_444 . ?
C10 C11 C12 122.2(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C6 C5 C4 119.87(18) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
O4 C19 O3 125.02(16) . . ?
O4 C19 C20 118.00(16) . . ?
O3 C19 C20 116.98(16) . . ?
C9 C8 C7 121.51(18) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C13 C14 C15 120.30(19) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N1 C2 N2 111.00(15) . . ?
N1 C2 H2 124.5 . . ?
N2 C2 H2 124.5 . . ?
C4 C9 C8 119.23(18) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
O20 C40 H40A 109.5 . . ?
O20 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O20 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O22 C29 H29A 109.5 . . ?
O22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C46 N5 C44 122.1(2) . . ?
C46 N5 C45 121.7(2) . . ?
C44 N5 C45 116.2(2) . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O8 C46 N5 125.5(2) . . ?
O8 C46 H46 117.2 . . ?
N5 C46 H46 117.2 . . ?
C43 N6 C42 122.0(2) . . ?
C43 N6 C41 121.4(2) . . ?
C42 N6 C41 116.2(2) . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 N6 125.2(2) . . ?
O7 C43 H43 117.4 . . ?
N6 C43 H43 117.4 . . ?

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
O5 Ni1 O3 C19 -164.98(13) . . . . ?
O5 Ni1 O3 C19 15.02(13) 2_667 . . . ?
N3 Ni1 O3 C19 -76.38(14) . . . . ?
N3 Ni1 O3 C19 103.62(14) 2_667 . . . ?
O3 Ni1 O3 C19 3(100) 2_667 . . . ?
O6 Ni2 O2 C30 -171.11(13) . . . . ?
O6 Ni2 O2 C30 8.89(13) 2_545 . . . ?
N1 Ni2 O2 C30 95.31(14) . . . . ?
N1 Ni2 O2 C30 -84.69(14) 2_545 . . . ?
O2 Ni2 O2 C30 31(100) 2_545 . . . ?
O6 Ni2 N1 C2 111.95(14) . . . . ?
O6 Ni2 N1 C2 -68.05(14) 2_545 . . . ?
N1 Ni2 N1 C2 -98(78) 2_545 . . . ?
O2 Ni2 N1 C2 19.27(14) 2_545 . . . ?
O2 Ni2 N1 C2 -160.73(14) . . . . ?
O6 Ni2 N1 C1 -71.01(16) . . . . ?
O6 Ni2 N1 C1 108.99(16) 2_545 . . . ?
N1 Ni2 N1 C1 79(78) 2_545 . . . ?
O2 Ni2 N1 C1 -163.69(16) 2_545 . . . ?
O2 Ni2 N1 C1 16.31(16) . . . . ?
O5 Ni1 N3 C18 70.09(14) . . . . ?
O5 Ni1 N3 C18 -109.91(14) 2_667 . . . ?
N3 Ni1 N3 C18 -47(100) 2_667 . . . ?
O3 Ni1 N3 C18 162.02(14) 2_667 . . . ?
O3 Ni1 N3 C18 -17.98(14) . . . . ?
O5 Ni1 N3 C17 -113.96(16) . . . . ?
O5 Ni1 N3 C17 66.04(16) 2_667 . . . ?
N3 Ni1 N3 C17 128(100) 2_667 . . . ?
O3 Ni1 N3 C17 -22.02(16) 2_667 . . . ?
O3 Ni1 N3 C17 157.98(16) . . . . ?
C1 C3 N2 C2 -0.2(2) . . . . ?
C1 C3 N2 C4 180.00(17) . . . . ?
C17 C16 N4 C18 -0.1(2) . . . . ?
C17 C16 N4 C13 -177.73(17) . . . . ?
Ni2 O2 C30 O1 -24.0(2) . . . . ?
Ni2 O2 C30 C31 154.98(11) . . . . ?
C17 N3 C18 N4 -0.6(2) . . . . ?
Ni1 N3 C18 N4 176.21(11) . . . . ?
C16 N4 C18 N3 0.4(2) . . . . ?
C13 N4 C18 N3 178.09(16) . . . . ?
N4 C16 C17 N3 -0.2(2) . . . . ?
C18 N3 C17 C16 0.5(2) . . . . ?
Ni1 N3 C17 C16 -176.00(13) . . . . ?
C28 C26 C27 C28 -0.5(3) . . . 2_566 ?
C23 C26 C27 C28 177.66(19) . . . 2_566 ?
C18 N4 C13 C12 -168.5(2) . . . . ?
C16 N4 C13 C12 8.7(3) . . . . ?
C18 N4 C13 C14 11.3(3) . . . . ?
C16 N4 C13 C14 -171.5(2) . . . . ?
C2 N2 C4 C5 -31.9(3) . . . . ?
C3 N2 C4 C5 147.9(2) . . . . ?
C2 N2 C4 C9 147.9(2) . . . . ?
C3 N2 C4 C9 -32.3(3) . . . . ?
C29 O22 C28 C27 96.5(3) . . . 2_566 ?
C29 O22 C28 C26 -84.3(3) . . . . ?
C27 C26 C28 C27 0.5(3) . . . 2_566 ?
C23 C26 C28 C27 -177.60(19) . . . 2_566 ?
C27 C26 C28 O22 -178.66(18) . . . . ?
C23 C26 C28 O22 3.2(3) . . . . ?
N2 C3 C1 N1 0.4(2) . . . . ?
C2 N1 C1 C3 -0.5(2) . . . . ?
Ni2 N1 C1 C3 -177.87(13) . . . . ?
C38 C37 C36 C34 -42.2(3) . . . . ?
C39 C37 C36 C34 134.9(2) . . . . ?
C38 C37 C36 C35 139.2(2) . . . . ?
C39 C37 C36 C35 -43.6(3) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C35 C36 C34 C32 1.1(3) . . . . ?
C37 C36 C34 C32 -177.52(17) . . . . ?
C34 C36 C35 C33 -0.6(3) . . . . ?
C37 C36 C35 C33 178.05(19) . . . . ?
C22 C21 C20 C25 -2.6(3) . . . . ?
C22 C21 C20 C19 178.11(16) . . . . ?
C11 C10 C7 C8 -151.8(3) . . . . ?
C15 C10 C7 C8 26.6(4) . . . . ?
C11 C10 C7 C6 26.6(3) . . . . ?
C15 C10 C7 C6 -154.9(2) . . . . ?
C25 C24 C23 C22 -2.2(3) . . . . ?
C25 C24 C23 C26 177.8(2) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C21 C22 C23 C26 -178.84(17) . . . . ?
C27 C26 C23 C24 145.4(2) . . . . ?
C28 C26 C23 C24 -36.6(3) . . . . ?
C27 C26 C23 C22 -34.7(3) . . . . ?
C28 C26 C23 C22 143.4(2) . . . . ?
O1 C30 C31 C32 175.80(17) . . . . ?
O2 C30 C31 C32 -3.2(2) . . . . ?
O1 C30 C31 C33 -4.3(3) . . . . ?
O2 C30 C31 C33 176.72(16) . . . . ?
C23 C24 C25 C20 0.9(3) . . . . ?
C21 C20 C25 C24 1.5(3) . . . . ?
C19 C20 C25 C24 -179.14(18) . . . . ?
C33 C31 C32 C34 -0.5(3) . . . . ?
C30 C31 C32 C34 179.41(16) . . . . ?
C36 C34 C32 C31 -0.6(3) . . . . ?
C14 C13 C12 C11 -1.0(5) . . . . ?
N4 C13 C12 C11 178.8(3) . . . . ?
C8 C7 C6 C5 0.2(3) . . . . ?
C10 C7 C6 C5 -178.3(2) . . . . ?
C36 C35 C33 C31 -0.5(3) . . . . ?
C32 C31 C33 C35 1.1(3) . . . . ?
C30 C31 C33 C35 -178.85(18) . . . . ?
C11 C10 C15 C14 -0.6(4) . . . . ?
C7 C10 C15 C14 -179.2(3) . . . . ?
C39 C37 C38 C39 0.0(3) . . . 2_444 ?
C36 C37 C38 C39 177.32(18) . . . 2_444 ?
C40 O20 C39 C38 14.7(3) . . . 2_444 ?
C40 O20 C39 C37 -161.2(2) . . . . ?
C38 C37 C39 O20 176.00(19) . . . . ?
C36 C37 C39 O20 -1.2(3) . . . . ?
C38 C37 C39 C38 0.0(3) . . . 2_444 ?
C36 C37 C39 C38 -177.26(18) . . . 2_444 ?
C15 C10 C11 C12 1.4(4) . . . . ?
C7 C10 C11 C12 180.0(3) . . . . ?
C13 C12 C11 C10 -0.6(5) . . . . ?
C7 C6 C5 C4 -0.7(3) . . . . ?
C9 C4 C5 C6 0.9(3) . . . . ?
N2 C4 C5 C6 -179.35(19) . . . . ?
Ni1 O3 C19 O4 -29.6(2) . . . . ?
Ni1 O3 C19 C20 149.65(12) . . . . ?
C21 C20 C19 O4 -178.79(17) . . . . ?
C25 C20 C19 O4 1.9(3) . . . . ?
C21 C20 C19 O3 1.9(2) . . . . ?
C25 C20 C19 O3 -177.40(17) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C10 C7 C8 C9 178.6(2) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
N4 C13 C14 C15 -178.0(2) . . . . ?
C10 C15 C14 C13 -0.9(5) . . . . ?
C1 N1 C2 N2 0.3(2) . . . . ?
Ni2 N1 C2 N2 178.01(11) . . . . ?
C3 N2 C2 N1 -0.1(2) . . . . ?
C4 N2 C2 N1 179.72(16) . . . . ?
C5 C4 C9 C8 -0.6(3) . . . . ?
N2 C4 C9 C8 179.7(2) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C44 N5 C46 O8 179.7(2) . . . . ?
C45 N5 C46 O8 1.4(4) . . . . ?
C42 N6 C43 O7 4.2(4) . . . . ?
C41 N6 C43 O7 176.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 983300'
