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

data_General
_audit_creation_date                  '2013-11-10'
_audit_creation_method                'by CrystalStructure 3.6.0'
_audit_update_record                   ?

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

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_coeditor_code            ?

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

# SUBMISSION DETAILS

_publ_contact_author_name             'Jian-Ping Lang'
_publ_contact_author_address
;
 College of Chemistry, Chemical Engineering and Materials Science
 Suzhou University
 Suzhou 215123, Jiangsu
 P.R.China
;
_publ_contact_author_email            'jplang@suda.edu.cn'
_publ_contact_author_fax              '86-512-65880328'
_publ_contact_author_phone            '86-512-65880328'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal               'CrystEngComm'
_publ_requested_category              'FM'
_publ_requested_coeditor_name          ?

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

# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
  ENTER SYNOPSIS
;

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

# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku/MSC and Rigaku Corporation. (2004).
    CrystalStructure 3.6.0.
    Single Crystal Structure Analysis Software.
    Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209.
    Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan.

    Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996)
    CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK.

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;
  
data_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C48 H32 Cd2 N4 O10' 
_chemical_formula_weight          1049.58 
 
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            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                    10.817(13) 
_cell_length_b                    15.965(19) 
_cell_length_c                    26.71(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  112.31(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      4267(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used    4529
_cell_measurement_theta_min        2.27
_cell_measurement_theta_max       24.67 
 
_exptl_crystal_description        block	
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.634 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2096 
_exptl_absorpt_coefficient_mu     1.063 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8077 
_exptl_absorpt_correction_T_max   0.8156 
_exptl_absorpt_process_details    sadabs 
 
_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             23789 
_diffrn_reflns_av_R_equivalents   0.0380 
_diffrn_reflns_av_sigmaI/netI     0.0427 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        31 
_diffrn_reflns_theta_min          1.52 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              7497 
_reflns_number_gt                 5313 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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. 
 The structure of 1 was solved in space group P21/n and converted to standard 
 P21/c. Platon22 check also suggested existence of additional pseudo-symmetry 
 elements. However, further refinement using the RES file generated by Platon 
 failed to give any improvement.
; 
 
_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)+(0.0100P)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    constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7497 
_refine_ls_number_parameters      577 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0565 
_refine_ls_R_factor_gt            0.0319 
_refine_ls_wR_factor_ref          0.0553 
_refine_ls_wR_factor_gt           0.0497 
_refine_ls_goodness_of_fit_ref    1.170 
_refine_ls_restrained_S_all       1.170 
_refine_ls_shift/su_max           0.002 
_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 
Cd1 Cd 0.44243(2) 0.516048(16) 0.305367(9) 0.03343(8) Uani 1 1 d . . . 
Cd2 Cd 0.06870(2) 0.478221(16) 0.206706(9) 0.03222(8) Uani 1 1 d . . . 
O1 O 0.4619(2) 0.60600(15) 0.23804(9) 0.0469(7) Uani 1 1 d . . . 
O2 O 0.2581(2) 0.57233(15) 0.22766(9) 0.0487(7) Uani 1 1 d . . . 
O3 O 0.1190(3) 0.12600(18) 0.65328(11) 0.0705(9) Uani 1 1 d . . . 
O4 O 0.0581(3) 0.00464(19) 0.61629(11) 0.0769(9) Uani 1 1 d . . . 
O5 O 0.2513(2) 0.42540(16) 0.28788(9) 0.0544(7) Uani 1 1 d . . . 
O6 O 0.0495(2) 0.37839(15) 0.26935(9) 0.0469(7) Uani 1 1 d . . . 
O7 O 0.3941(3) 0.86515(19) -0.14542(11) 0.0769(10) Uani 1 1 d . . . 
O8 O 0.4491(3) 0.98469(19) -0.10551(11) 0.0730(9) Uani 1 1 d . . . 
O9 O 0.1378(2) 0.82925(19) 0.03148(10) 0.0740(9) Uani 1 1 d . . . 
O10 O 0.3625(2) 0.14649(18) 0.47234(10) 0.0639(8) Uani 1 1 d . . . 
N1 N -0.1678(2) 0.47269(17) 0.16394(10) 0.0354(7) Uani 1 1 d . . . 
N2 N -0.0257(3) 0.58184(17) 0.24234(10) 0.0355(7) Uani 1 1 d . . . 
N3 N 0.5357(3) 0.40899(17) 0.27153(10) 0.0386(7) Uani 1 1 d . . . 
N4 N 0.6788(2) 0.52145(18) 0.34722(10) 0.0384(7) Uani 1 1 d . . . 
C1 C -0.2332(4) 0.4218(2) 0.12289(14) 0.0496(10) Uani 1 1 d . . . 
H1 H -0.1837 0.3874 0.1094 0.060 Uiso 1 1 calc R . . 
C2 C -0.3702(4) 0.4178(3) 0.09939(15) 0.0620(12) Uani 1 1 d . . . 
H2 H -0.4127 0.3824 0.0702 0.074 Uiso 1 1 calc R . . 
C3 C -0.4427(4) 0.4676(3) 0.12031(16) 0.0648(12) Uani 1 1 d . . . 
H3 H -0.5356 0.4653 0.1059 0.078 Uiso 1 1 calc R . . 
C4 C -0.3774(3) 0.5208(2) 0.16250(14) 0.0509(10) Uani 1 1 d . . . 
H4 H -0.4255 0.5550 0.1768 0.061 Uiso 1 1 calc R . . 
C5 C -0.2383(3) 0.5230(2) 0.18373(12) 0.0344(8) Uani 1 1 d . . . 
C6 C -0.1605(3) 0.5823(2) 0.22764(12) 0.0320(8) Uani 1 1 d . . . 
C7 C -0.2213(3) 0.6378(2) 0.25128(13) 0.0439(9) Uani 1 1 d . . . 
H7 H -0.3134 0.6366 0.2417 0.053 Uiso 1 1 calc R . . 
C8 C -0.1443(4) 0.6944(2) 0.28884(15) 0.0525(11) Uani 1 1 d . . . 
H8 H -0.1844 0.7325 0.3043 0.063 Uiso 1 1 calc R . . 
C9 C -0.0080(4) 0.6949(2) 0.30358(14) 0.0536(11) Uani 1 1 d . . . 
H9 H 0.0452 0.7332 0.3288 0.064 Uiso 1 1 calc R . . 
C10 C 0.0480(4) 0.6371(2) 0.27992(14) 0.0452(10) Uani 1 1 d . . . 
H10 H 0.1404 0.6363 0.2904 0.054 Uiso 1 1 calc R . . 
C11 C 0.4607(4) 0.3558(2) 0.23271(15) 0.0522(11) Uani 1 1 d . . . 
H11 H 0.3685 0.3568 0.2228 0.063 Uiso 1 1 calc R . . 
C12 C 0.5137(4) 0.3003(2) 0.20714(15) 0.0565(11) Uani 1 1 d . . . 
H12 H 0.4590 0.2640 0.1808 0.068 Uiso 1 1 calc R . . 
C13 C 0.6499(4) 0.2998(2) 0.22146(15) 0.0551(11) Uani 1 1 d . . . 
H13 H 0.6888 0.2632 0.2046 0.066 Uiso 1 1 calc R . . 
C14 C 0.7284(4) 0.3538(2) 0.26096(14) 0.0490(10) Uani 1 1 d . . . 
H14 H 0.8206 0.3540 0.2708 0.059 Uiso 1 1 calc R . . 
C15 C 0.6694(3) 0.4079(2) 0.28609(13) 0.0373(9) Uani 1 1 d . . . 
C16 C 0.7480(3) 0.4669(2) 0.32961(13) 0.0389(9) Uani 1 1 d . . . 
C17 C 0.8870(4) 0.4663(3) 0.35215(16) 0.0635(12) Uani 1 1 d . . . 
H17 H 0.9346 0.4282 0.3401 0.076 Uiso 1 1 calc R . . 
C18 C 0.9540(4) 0.5230(3) 0.39260(18) 0.0783(14) Uani 1 1 d . . . 
H18 H 1.0469 0.5237 0.4077 0.094 Uiso 1 1 calc R . . 
C19 C 0.8825(4) 0.5779(3) 0.41018(16) 0.0707(13) Uani 1 1 d . . . 
H19 H 0.9255 0.6162 0.4375 0.085 Uiso 1 1 calc R . . 
C20 C 0.7458(4) 0.5753(2) 0.38665(14) 0.0507(10) Uani 1 1 d . . . 
H20 H 0.6972 0.6128 0.3986 0.061 Uiso 1 1 calc R . . 
C21 C 0.1074(4) 0.0763(3) 0.61727(14) 0.0435(10) Uani 1 1 d . . . 
C22 C 0.1620(3) 0.0965(2) 0.57453(13) 0.0408(9) Uani 1 1 d . . . 
C23 C 0.1750(4) 0.0359(3) 0.54027(14) 0.0584(11) Uani 1 1 d . . . 
H23 H 0.1415 -0.0176 0.5409 0.070 Uiso 1 1 calc R . . 
C24 C 0.2089(4) 0.1754(3) 0.57171(16) 0.0700(13) Uani 1 1 d . . . 
H24 H 0.1987 0.2172 0.5941 0.084 Uiso 1 1 calc R . . 
C25 C 0.1530(4) 0.6781(3) 0.13480(16) 0.0651(13) Uani 1 1 d . . . 
H25 H 0.0926 0.6486 0.1452 0.078 Uiso 1 1 calc R . . 
C26 C 0.2877(3) 0.6682(2) 0.16398(13) 0.0356(8) Uani 1 1 d . . . 
C27 C 0.3736(4) 0.7153(3) 0.14871(14) 0.0580(12) Uani 1 1 d . . . 
H27 H 0.4651 0.7114 0.1684 0.070 Uiso 1 1 calc R . . 
C28 C 0.3387(4) 0.6114(2) 0.21221(13) 0.0336(8) Uani 1 1 d . . . 
C29 C 0.1707(4) 0.3782(2) 0.29858(13) 0.0347(8) Uani 1 1 d . . . 
C30 C 0.2211(3) 0.3191(2) 0.34577(12) 0.0349(8) Uani 1 1 d . . . 
C31 C 0.3442(4) 0.3289(3) 0.38730(16) 0.0711(14) Uani 1 1 d . . . 
H31 H 0.3980 0.3740 0.3868 0.085 Uiso 1 1 calc R . . 
C32 C 0.3887(4) 0.2720(3) 0.43001(16) 0.0767(15) Uani 1 1 d . . . 
H32 H 0.4714 0.2796 0.4579 0.092 Uiso 1 1 calc R . . 
C33 C 0.3115(4) 0.2056(3) 0.43089(14) 0.0447(10) Uani 1 1 d . . . 
C34 C 0.1891(4) 0.1951(2) 0.39095(14) 0.0499(10) Uani 1 1 d . . . 
H34 H 0.1363 0.1496 0.3919 0.060 Uiso 1 1 calc R . . 
C35 C 0.1426(3) 0.2525(2) 0.34844(13) 0.0446(10) Uani 1 1 d . . . 
H35 H 0.0579 0.2458 0.3217 0.054 Uiso 1 1 calc R . . 
C36 C 0.2378(4) 0.0540(3) 0.50475(14) 0.0612(12) Uani 1 1 d . . . 
H36 H 0.2463 0.0127 0.4817 0.073 Uiso 1 1 calc R . . 
C37 C 0.2869(4) 0.1323(3) 0.50381(14) 0.0476(10) Uani 1 1 d . . . 
C38 C 0.2715(4) 0.1944(3) 0.53618(17) 0.0694(13) Uani 1 1 d . . . 
H38 H 0.3022 0.2484 0.5345 0.083 Uiso 1 1 calc R . . 
C39 C 0.4018(4) 0.9131(3) -0.10903(14) 0.0439(10) Uani 1 1 d . . . 
C40 C 0.3427(3) 0.8886(2) -0.06791(12) 0.0390(9) Uani 1 1 d . . . 
C41 C 0.2878(4) 0.8099(3) -0.06963(14) 0.0579(11) Uani 1 1 d . . . 
H41 H 0.2944 0.7706 -0.0942 0.069 Uiso 1 1 calc R . . 
C42 C 0.2231(4) 0.7883(3) -0.03550(16) 0.0634(12) Uani 1 1 d . . . 
H42 H 0.1865 0.7352 -0.0370 0.076 Uiso 1 1 calc R . . 
C43 C 0.2142(4) 0.8470(3) 0.00064(14) 0.0514(11) Uani 1 1 d . . . 
C44 C 0.2704(4) 0.9243(3) 0.00433(14) 0.0607(12) Uani 1 1 d . . . 
H44 H 0.2662 0.9626 0.0299 0.073 Uiso 1 1 calc R . . 
C45 C 0.3339(3) 0.9454(3) -0.03027(13) 0.0509(10) Uani 1 1 d . . . 
H45 H 0.3711 0.9984 -0.0281 0.061 Uiso 1 1 calc R . . 
C46 C 0.3261(4) 0.7691(3) 0.10423(15) 0.0667(13) Uani 1 1 d . . . 
H46 H 0.3856 0.8008 0.0945 0.080 Uiso 1 1 calc R . . 
C47 C 0.1925(4) 0.7747(3) 0.07515(14) 0.0498(11) Uani 1 1 d . . . 
C48 C 0.1048(4) 0.7308(3) 0.09032(16) 0.0712(14) Uani 1 1 d . . . 
H48 H 0.0133 0.7360 0.0710 0.085 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 
Cd1 N3 2.334(3) . ? 
Cd1 O8 2.354(4) 4_576 ? 
Cd1 N4 2.371(4) . ? 
Cd1 O1 2.372(3) . ? 
Cd1 O5 2.420(3) . ? 
Cd1 O2 2.439(3) . ? 
Cd1 O7 2.474(3) 4_576 ? 
Cd1 C39 2.732(4) 4_576 ? 
Cd2 N2 2.329(3) . ? 
Cd2 N1 2.375(4) . ? 
Cd2 O6 2.376(3) . ? 
Cd2 O3 2.386(3) 4_565 ? 
Cd2 O4 2.390(4) 4_565 ? 
Cd2 O2 2.428(3) . ? 
Cd2 O5 2.462(3) . ? 
Cd2 C21 2.720(4) 4_565 ? 
O1 C28 1.249(4) . ? 
O2 C28 1.263(4) . ? 
O3 C21 1.216(4) . ? 
O3 Cd2 2.386(3) 4_566 ? 
O4 C21 1.258(4) . ? 
O4 Cd2 2.390(4) 4_566 ? 
O5 C29 1.264(4) . ? 
O6 C29 1.246(4) . ? 
O7 C39 1.216(4) . ? 
O7 Cd1 2.474(3) 4_575 ? 
O8 C39 1.241(4) . ? 
O8 Cd1 2.354(4) 4_575 ? 
O9 C47 1.394(4) . ? 
O9 C43 1.400(4) . ? 
O10 C37 1.396(4) . ? 
O10 C33 1.399(4) . ? 
N1 C1 1.331(4) . ? 
N1 C5 1.346(4) . ? 
N2 C10 1.347(4) . ? 
N2 C6 1.359(4) . ? 
N3 C11 1.347(4) . ? 
N3 C15 1.349(4) . ? 
N4 C20 1.340(4) . ? 
N4 C16 1.345(4) . ? 
C1 C2 1.374(5) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.376(5) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.373(5) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.392(4) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.493(4) . ? 
C6 C7 1.390(4) . ? 
C7 C8 1.372(5) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.374(5) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.382(5) . ? 
C9 H9 0.9300 . ? 
C10 H10 0.9300 . ? 
C11 C12 1.370(5) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.375(5) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.377(5) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.389(4) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.486(5) . ? 
C16 C17 1.392(5) . ? 
C17 C18 1.384(5) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.365(5) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.370(5) . ? 
C19 H19 0.9300 . ? 
C20 H20 0.9300 . ? 
C21 C22 1.506(5) . ? 
C21 Cd2 2.720(4) 4_566 ? 
C22 C24 1.370(5) . ? 
C22 C23 1.376(5) . ? 
C23 C36 1.391(5) . ? 
C23 H23 0.9300 . ? 
C24 C38 1.393(5) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.376(5) . ? 
C25 C48 1.385(5) . ? 
C25 H25 0.9300 . ? 
C26 C27 1.372(4) . ? 
C26 C28 1.499(4) . ? 
C27 C46 1.396(5) . ? 
C27 H27 0.9300 . ? 
C29 C30 1.501(4) . ? 
C30 C31 1.381(5) . ? 
C30 C35 1.379(4) . ? 
C31 C32 1.393(5) . ? 
C31 H31 0.9300 . ? 
C32 C33 1.355(5) . ? 
C32 H32 0.9300 . ? 
C33 C34 1.359(5) . ? 
C34 C35 1.396(5) . ? 
C34 H34 0.9300 . ? 
C35 H35 0.9300 . ? 
C36 C37 1.361(5) . ? 
C36 H36 0.9300 . ? 
C37 C38 1.367(5) . ? 
C38 H38 0.9300 . ? 
C39 C40 1.517(5) . ? 
C39 Cd1 2.732(4) 4_575 ? 
C40 C45 1.383(5) . ? 
C40 C41 1.383(5) . ? 
C41 C42 1.387(5) . ? 
C41 H41 0.9300 . ? 
C42 C43 1.374(5) . ? 
C42 H42 0.9300 . ? 
C43 C44 1.362(5) . ? 
C44 C45 1.386(5) . ? 
C44 H44 0.9300 . ? 
C45 H45 0.9300 . ? 
C46 C47 1.360(5) . ? 
C46 H46 0.9300 . ? 
C47 C48 1.360(5) . ? 
C48 H48 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 
N3 Cd1 O8 122.42(10) . 4_576 ? 
N3 Cd1 N4 70.26(11) . . ? 
O8 Cd1 N4 84.84(11) 4_576 . ? 
N3 Cd1 O1 88.51(12) . . ? 
O8 Cd1 O1 142.38(10) 4_576 . ? 
N4 Cd1 O1 86.86(10) . . ? 
N3 Cd1 O5 87.16(12) . . ? 
O8 Cd1 O5 83.57(10) 4_576 . ? 
N4 Cd1 O5 143.33(10) . . ? 
O1 Cd1 O5 122.08(9) . . ? 
N3 Cd1 O2 105.91(11) . . ? 
O8 Cd1 O2 124.29(11) 4_576 . ? 
N4 Cd1 O2 140.77(9) . . ? 
O1 Cd1 O2 53.93(10) . . ? 
O5 Cd1 O2 72.14(10) . . ? 
N3 Cd1 O7 167.61(10) . 4_576 ? 
O8 Cd1 O7 52.99(10) 4_576 4_576 ? 
N4 Cd1 O7 97.41(11) . 4_576 ? 
O1 Cd1 O7 92.07(12) . 4_576 ? 
O5 Cd1 O7 102.93(12) . 4_576 ? 
O2 Cd1 O7 84.28(11) . 4_576 ? 
N3 Cd1 C39 149.06(11) . 4_576 ? 
O8 Cd1 C39 26.95(10) 4_576 4_576 ? 
N4 Cd1 C39 94.46(12) . 4_576 ? 
O1 Cd1 C39 118.21(14) . 4_576 ? 
O5 Cd1 C39 90.67(11) . 4_576 ? 
O2 Cd1 C39 102.72(13) . 4_576 ? 
O7 Cd1 C39 26.41(9) 4_576 4_576 ? 
N2 Cd2 N1 70.33(11) . . ? 
N2 Cd2 O6 91.12(12) . . ? 
N1 Cd2 O6 86.99(10) . . ? 
N2 Cd2 O3 167.15(10) . 4_565 ? 
N1 Cd2 O3 97.77(11) . 4_565 ? 
O6 Cd2 O3 93.11(12) . 4_565 ? 
N2 Cd2 O4 118.13(11) . 4_565 ? 
N1 Cd2 O4 83.61(11) . 4_565 ? 
O6 Cd2 O4 143.60(10) . 4_565 ? 
O3 Cd2 O4 53.81(10) 4_565 4_565 ? 
N2 Cd2 O2 85.91(12) . . ? 
N1 Cd2 O2 142.60(9) . . ? 
O6 Cd2 O2 122.98(9) . . ? 
O3 Cd2 O2 101.86(12) 4_565 . ? 
O4 Cd2 O2 82.80(10) 4_565 . ? 
N2 Cd2 O5 102.30(11) . . ? 
N1 Cd2 O5 140.21(9) . . ? 
O6 Cd2 O5 53.53(10) . . ? 
O3 Cd2 O5 89.94(12) 4_565 . ? 
O4 Cd2 O5 130.08(11) 4_565 . ? 
O2 Cd2 O5 71.61(10) . . ? 
N2 Cd2 C21 145.47(11) . 4_565 ? 
N1 Cd2 C21 93.60(12) . 4_565 ? 
O6 Cd2 C21 119.18(13) . 4_565 ? 
O3 Cd2 C21 26.53(10) 4_565 4_565 ? 
O4 Cd2 C21 27.55(10) 4_565 4_565 ? 
O2 Cd2 C21 90.16(11) . 4_565 ? 
O5 Cd2 C21 108.92(13) . 4_565 ? 
C28 O1 Cd1 94.4(2) . . ? 
C28 O2 Cd2 149.0(2) . . ? 
C28 O2 Cd1 91.0(2) . . ? 
Cd2 O2 Cd1 108.29(11) . . ? 
C21 O3 Cd2 92.3(3) . 4_566 ? 
C21 O4 Cd2 91.0(2) . 4_566 ? 
C29 O5 Cd1 157.6(2) . . ? 
C29 O5 Cd2 90.7(2) . . ? 
Cd1 O5 Cd2 107.83(11) . . ? 
C29 O6 Cd2 95.2(2) . . ? 
C39 O7 Cd1 88.7(3) . 4_575 ? 
C39 O8 Cd1 93.7(2) . 4_575 ? 
C47 O9 C43 117.4(3) . . ? 
C37 O10 C33 116.2(3) . . ? 
C1 N1 C5 119.0(3) . . ? 
C1 N1 Cd2 123.9(2) . . ? 
C5 N1 Cd2 117.2(2) . . ? 
C10 N2 C6 118.6(3) . . ? 
C10 N2 Cd2 122.8(2) . . ? 
C6 N2 Cd2 118.3(2) . . ? 
C11 N3 C15 118.7(3) . . ? 
C11 N3 Cd1 122.5(2) . . ? 
C15 N3 Cd1 118.1(2) . . ? 
C20 N4 C16 118.9(3) . . ? 
C20 N4 Cd1 124.0(2) . . ? 
C16 N4 Cd1 117.1(2) . . ? 
N1 C1 C2 123.3(4) . . ? 
N1 C1 H1 118.4 . . ? 
C2 C1 H1 118.4 . . ? 
C1 C2 C3 118.0(4) . . ? 
C1 C2 H2 121.0 . . ? 
C3 C2 H2 121.0 . . ? 
C4 C3 C2 119.7(4) . . ? 
C4 C3 H3 120.1 . . ? 
C2 C3 H3 120.1 . . ? 
C3 C4 C5 119.3(3) . . ? 
C3 C4 H4 120.3 . . ? 
C5 C4 H4 120.3 . . ? 
N1 C5 C4 120.7(3) . . ? 
N1 C5 C6 116.9(3) . . ? 
C4 C5 C6 122.4(3) . . ? 
N2 C6 C7 120.9(3) . . ? 
N2 C6 C5 116.5(3) . . ? 
C7 C6 C5 122.6(3) . . ? 
C8 C7 C6 119.5(3) . . ? 
C8 C7 H7 120.3 . . ? 
C6 C7 H7 120.3 . . ? 
C7 C8 C9 120.0(3) . . ? 
C7 C8 H8 120.0 . . ? 
C9 C8 H8 120.0 . . ? 
C8 C9 C10 118.3(4) . . ? 
C8 C9 H9 120.8 . . ? 
C10 C9 H9 120.8 . . ? 
N2 C10 C9 122.7(3) . . ? 
N2 C10 H10 118.7 . . ? 
C9 C10 H10 118.7 . . ? 
N3 C11 C12 123.2(4) . . ? 
N3 C11 H11 118.4 . . ? 
C12 C11 H11 118.4 . . ? 
C11 C12 C13 118.2(4) . . ? 
C11 C12 H12 120.9 . . ? 
C13 C12 H12 120.9 . . ? 
C12 C13 C14 119.5(4) . . ? 
C12 C13 H13 120.2 . . ? 
C14 C13 H13 120.2 . . ? 
C13 C14 C15 119.8(4) . . ? 
C13 C14 H14 120.1 . . ? 
C15 C14 H14 120.1 . . ? 
N3 C15 C14 120.5(3) . . ? 
N3 C15 C16 116.7(3) . . ? 
C14 C15 C16 122.7(3) . . ? 
N4 C16 C17 120.4(3) . . ? 
N4 C16 C15 117.1(3) . . ? 
C17 C16 C15 122.5(3) . . ? 
C18 C17 C16 119.5(4) . . ? 
C18 C17 H17 120.2 . . ? 
C16 C17 H17 120.2 . . ? 
C19 C18 C17 119.4(4) . . ? 
C19 C18 H18 120.3 . . ? 
C17 C18 H18 120.3 . . ? 
C18 C19 C20 118.4(4) . . ? 
C18 C19 H19 120.8 . . ? 
C20 C19 H19 120.8 . . ? 
N4 C20 C19 123.2(4) . . ? 
N4 C20 H20 118.4 . . ? 
C19 C20 H20 118.4 . . ? 
O3 C21 O4 121.7(3) . . ? 
O3 C21 C22 120.5(4) . . ? 
O4 C21 C22 117.7(3) . . ? 
O3 C21 Cd2 61.2(2) . 4_566 ? 
O4 C21 Cd2 61.45(18) . 4_566 ? 
C22 C21 Cd2 165.9(3) . 4_566 ? 
C24 C22 C23 118.5(3) . . ? 
C24 C22 C21 119.9(3) . . ? 
C23 C22 C21 121.4(4) . . ? 
C22 C23 C36 120.5(4) . . ? 
C22 C23 H23 119.8 . . ? 
C36 C23 H23 119.8 . . ? 
C22 C24 C38 121.6(4) . . ? 
C22 C24 H24 119.2 . . ? 
C38 C24 H24 119.2 . . ? 
C26 C25 C48 121.9(4) . . ? 
C26 C25 H25 119.0 . . ? 
C48 C25 H25 119.0 . . ? 
C27 C26 C25 117.3(3) . . ? 
C27 C26 C28 121.2(3) . . ? 
C25 C26 C28 121.5(3) . . ? 
C26 C27 C46 121.2(3) . . ? 
C26 C27 H27 119.4 . . ? 
C46 C27 H27 119.4 . . ? 
O1 C28 O2 120.7(3) . . ? 
O1 C28 C26 119.0(3) . . ? 
O2 C28 C26 120.3(3) . . ? 
O6 C29 O5 120.6(3) . . ? 
O6 C29 C30 119.2(3) . . ? 
O5 C29 C30 120.2(3) . . ? 
C31 C30 C35 118.1(3) . . ? 
C31 C30 C29 122.4(3) . . ? 
C35 C30 C29 119.6(3) . . ? 
C30 C31 C32 120.8(4) . . ? 
C30 C31 H31 119.6 . . ? 
C32 C31 H31 119.6 . . ? 
C33 C32 C31 120.0(4) . . ? 
C33 C32 H32 120.0 . . ? 
C31 C32 H32 120.0 . . ? 
C32 C33 C34 120.4(4) . . ? 
C32 C33 O10 118.7(4) . . ? 
C34 C33 O10 120.8(4) . . ? 
C33 C34 C35 120.0(4) . . ? 
C33 C34 H34 120.0 . . ? 
C35 C34 H34 120.0 . . ? 
C30 C35 C34 120.7(3) . . ? 
C30 C35 H35 119.7 . . ? 
C34 C35 H35 119.7 . . ? 
C37 C36 C23 119.9(4) . . ? 
C37 C36 H36 120.1 . . ? 
C23 C36 H36 120.1 . . ? 
C36 C37 C38 120.8(4) . . ? 
C36 C37 O10 118.8(4) . . ? 
C38 C37 O10 120.2(4) . . ? 
C37 C38 C24 118.7(4) . . ? 
C37 C38 H38 120.7 . . ? 
C24 C38 H38 120.7 . . ? 
O7 C39 O8 122.8(4) . . ? 
O7 C39 C40 119.8(4) . . ? 
O8 C39 C40 117.2(4) . . ? 
O7 C39 Cd1 64.9(2) . 4_575 ? 
O8 C39 Cd1 59.31(19) . 4_575 ? 
C40 C39 Cd1 163.5(3) . 4_575 ? 
C45 C40 C41 118.2(3) . . ? 
C45 C40 C39 121.4(4) . . ? 
C41 C40 C39 120.3(3) . . ? 
C40 C41 C42 121.4(4) . . ? 
C40 C41 H41 119.3 . . ? 
C42 C41 H41 119.3 . . ? 
C43 C42 C41 118.7(4) . . ? 
C43 C42 H42 120.7 . . ? 
C41 C42 H42 120.7 . . ? 
C44 C43 C42 121.3(4) . . ? 
C44 C43 O9 119.2(4) . . ? 
C42 C43 O9 119.3(4) . . ? 
C43 C44 C45 119.5(4) . . ? 
C43 C44 H44 120.3 . . ? 
C45 C44 H44 120.3 . . ? 
C40 C45 C44 120.9(4) . . ? 
C40 C45 H45 119.5 . . ? 
C44 C45 H45 119.5 . . ? 
C47 C46 C27 119.7(3) . . ? 
C47 C46 H46 120.2 . . ? 
C27 C46 H46 120.2 . . ? 
C48 C47 C46 120.4(4) . . ? 
C48 C47 O9 116.7(3) . . ? 
C46 C47 O9 122.8(4) . . ? 
C47 C48 C25 119.4(4) . . ? 
C47 C48 H48 120.3 . . ? 
C25 C48 H48 120.3 . . ? 
 
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 O1 C28 111.5(2) . . . . ? 
O8 Cd1 O1 C28 -100.8(2) 4_576 . . . ? 
N4 Cd1 O1 C28 -178.2(2) . . . . ? 
O5 Cd1 O1 C28 25.8(2) . . . . ? 
O2 Cd1 O1 C28 0.53(19) . . . . ? 
O7 Cd1 O1 C28 -80.9(2) 4_576 . . . ? 
C39 Cd1 O1 C28 -84.8(2) 4_576 . . . ? 
N2 Cd2 O2 C28 -127.0(4) . . . . ? 
N1 Cd2 O2 C28 -77.4(5) . . . . ? 
O6 Cd2 O2 C28 144.4(4) . . . . ? 
O3 Cd2 O2 C28 42.7(4) 4_565 . . . ? 
O4 Cd2 O2 C28 -7.9(4) 4_565 . . . ? 
O5 Cd2 O2 C28 128.6(4) . . . . ? 
C21 Cd2 O2 C28 18.7(4) 4_565 . . . ? 
N2 Cd2 O2 Cd1 107.20(13) . . . . ? 
N1 Cd2 O2 Cd1 156.73(10) . . . . ? 
O6 Cd2 O2 Cd1 18.53(14) . . . . ? 
O3 Cd2 O2 Cd1 -83.14(13) 4_565 . . . ? 
O4 Cd2 O2 Cd1 -133.75(12) 4_565 . . . ? 
O5 Cd2 O2 Cd1 2.79(9) . . . . ? 
C21 Cd2 O2 Cd1 -107.14(14) 4_565 . . . ? 
N3 Cd1 O2 C28 -76.6(2) . . . . ? 
O8 Cd1 O2 C28 133.1(2) 4_576 . . . ? 
N4 Cd1 O2 C28 1.5(3) . . . . ? 
O1 Cd1 O2 C28 -0.53(18) . . . . ? 
O5 Cd1 O2 C28 -158.2(2) . . . . ? 
O7 Cd1 O2 C28 96.2(2) 4_576 . . . ? 
C39 Cd1 O2 C28 115.3(2) 4_576 . . . ? 
N3 Cd1 O2 Cd2 78.77(13) . . . . ? 
O8 Cd1 O2 Cd2 -71.60(15) 4_576 . . . ? 
N4 Cd1 O2 Cd2 156.87(11) . . . . ? 
O1 Cd1 O2 Cd2 154.82(14) . . . . ? 
O5 Cd1 O2 Cd2 -2.83(9) . . . . ? 
O7 Cd1 O2 Cd2 -108.41(13) 4_576 . . . ? 
C39 Cd1 O2 Cd2 -89.39(14) 4_576 . . . ? 
N3 Cd1 O5 C29 110.4(6) . . . . ? 
O8 Cd1 O5 C29 -12.7(6) 4_576 . . . ? 
N4 Cd1 O5 C29 59.7(7) . . . . ? 
O1 Cd1 O5 C29 -163.1(6) . . . . ? 
O2 Cd1 O5 C29 -141.9(6) . . . . ? 
O7 Cd1 O5 C29 -62.3(6) 4_576 . . . ? 
C39 Cd1 O5 C29 -38.7(6) 4_576 . . . ? 
N3 Cd1 O5 Cd2 -104.93(13) . . . . ? 
O8 Cd1 O5 Cd2 131.99(12) 4_576 . . . ? 
N4 Cd1 O5 Cd2 -155.66(11) . . . . ? 
O1 Cd1 O5 Cd2 -18.48(14) . . . . ? 
O2 Cd1 O5 Cd2 2.79(9) . . . . ? 
O7 Cd1 O5 Cd2 82.33(13) 4_576 . . . ? 
C39 Cd1 O5 Cd2 105.95(14) 4_576 . . . ? 
N2 Cd2 O5 C29 83.1(2) . . . . ? 
N1 Cd2 O5 C29 9.1(3) . . . . ? 
O6 Cd2 O5 C29 0.91(19) . . . . ? 
O3 Cd2 O5 C29 -93.0(2) 4_565 . . . ? 
O4 Cd2 O5 C29 -132.4(2) 4_565 . . . ? 
O2 Cd2 O5 C29 164.5(2) . . . . ? 
C21 Cd2 O5 C29 -111.9(2) 4_565 . . . ? 
N2 Cd2 O5 Cd1 -84.21(13) . . . . ? 
N1 Cd2 O5 Cd1 -158.16(11) . . . . ? 
O6 Cd2 O5 Cd1 -166.38(14) . . . . ? 
O3 Cd2 O5 Cd1 99.72(13) 4_565 . . . ? 
O4 Cd2 O5 Cd1 60.29(16) 4_565 . . . ? 
O2 Cd2 O5 Cd1 -2.81(9) . . . . ? 
C21 Cd2 O5 Cd1 80.82(15) 4_565 . . . ? 
N2 Cd2 O6 C29 -105.4(2) . . . . ? 
N1 Cd2 O6 C29 -175.7(2) . . . . ? 
O3 Cd2 O6 C29 86.7(2) 4_565 . . . ? 
O4 Cd2 O6 C29 109.4(2) 4_565 . . . ? 
O2 Cd2 O6 C29 -19.6(2) . . . . ? 
O5 Cd2 O6 C29 -0.92(19) . . . . ? 
C21 Cd2 O6 C29 91.9(2) 4_565 . . . ? 
N2 Cd2 N1 C1 175.0(3) . . . . ? 
O6 Cd2 N1 C1 -92.7(3) . . . . ? 
O3 Cd2 N1 C1 0.0(3) 4_565 . . . ? 
O4 Cd2 N1 C1 52.1(3) 4_565 . . . ? 
O2 Cd2 N1 C1 121.3(3) . . . . ? 
O5 Cd2 N1 C1 -99.3(3) . . . . ? 
C21 Cd2 N1 C1 26.4(3) 4_565 . . . ? 
N2 Cd2 N1 C5 -6.5(2) . . . . ? 
O6 Cd2 N1 C5 85.7(2) . . . . ? 
O3 Cd2 N1 C5 178.5(2) 4_565 . . . ? 
O4 Cd2 N1 C5 -129.5(2) 4_565 . . . ? 
O2 Cd2 N1 C5 -60.2(3) . . . . ? 
O5 Cd2 N1 C5 79.1(3) . . . . ? 
C21 Cd2 N1 C5 -155.2(2) 4_565 . . . ? 
N1 Cd2 N2 C10 -177.5(3) . . . . ? 
O6 Cd2 N2 C10 96.1(3) . . . . ? 
O3 Cd2 N2 C10 -154.7(4) 4_565 . . . ? 
O4 Cd2 N2 C10 -106.5(3) 4_565 . . . ? 
O2 Cd2 N2 C10 -26.9(3) . . . . ? 
O5 Cd2 N2 C10 43.3(3) . . . . ? 
C21 Cd2 N2 C10 -111.2(3) 4_565 . . . ? 
N1 Cd2 N2 C6 7.8(2) . . . . ? 
O6 Cd2 N2 C6 -78.6(2) . . . . ? 
O3 Cd2 N2 C6 30.6(5) 4_565 . . . ? 
O4 Cd2 N2 C6 78.8(2) 4_565 . . . ? 
O2 Cd2 N2 C6 158.4(2) . . . . ? 
O5 Cd2 N2 C6 -131.5(2) . . . . ? 
C21 Cd2 N2 C6 74.1(3) 4_565 . . . ? 
O8 Cd1 N3 C11 111.9(3) 4_576 . . . ? 
N4 Cd1 N3 C11 -178.1(3) . . . . ? 
O1 Cd1 N3 C11 -90.9(3) . . . . ? 
O5 Cd1 N3 C11 31.4(3) . . . . ? 
O2 Cd1 N3 C11 -39.2(3) . . . . ? 
O7 Cd1 N3 C11 176.3(4) 4_576 . . . ? 
C39 Cd1 N3 C11 117.9(3) 4_576 . . . ? 
O8 Cd1 N3 C15 -77.4(3) 4_576 . . . ? 
N4 Cd1 N3 C15 -7.4(2) . . . . ? 
O1 Cd1 N3 C15 79.8(2) . . . . ? 
O5 Cd1 N3 C15 -158.0(2) . . . . ? 
O2 Cd1 N3 C15 131.5(2) . . . . ? 
O7 Cd1 N3 C15 -13.0(6) 4_576 . . . ? 
C39 Cd1 N3 C15 -71.4(3) 4_576 . . . ? 
N3 Cd1 N4 C20 -176.3(3) . . . . ? 
O8 Cd1 N4 C20 -49.1(3) 4_576 . . . ? 
O1 Cd1 N4 C20 94.2(3) . . . . ? 
O5 Cd1 N4 C20 -121.0(3) . . . . ? 
O2 Cd1 N4 C20 92.5(3) . . . . ? 
O7 Cd1 N4 C20 2.5(3) 4_576 . . . ? 
C39 Cd1 N4 C20 -23.9(3) 4_576 . . . ? 
N3 Cd1 N4 C16 4.0(2) . . . . ? 
O8 Cd1 N4 C16 131.2(2) 4_576 . . . ? 
O1 Cd1 N4 C16 -85.5(3) . . . . ? 
O5 Cd1 N4 C16 59.2(3) . . . . ? 
O2 Cd1 N4 C16 -87.2(3) . . . . ? 
O7 Cd1 N4 C16 -177.2(2) 4_576 . . . ? 
C39 Cd1 N4 C16 156.4(2) 4_576 . . . ? 
C5 N1 C1 C2 -0.1(6) . . . . ? 
Cd2 N1 C1 C2 178.3(3) . . . . ? 
N1 C1 C2 C3 -1.4(6) . . . . ? 
C1 C2 C3 C4 1.6(7) . . . . ? 
C2 C3 C4 C5 -0.4(7) . . . . ? 
C1 N1 C5 C4 1.4(5) . . . . ? 
Cd2 N1 C5 C4 -177.1(3) . . . . ? 
C1 N1 C5 C6 -176.6(3) . . . . ? 
Cd2 N1 C5 C6 4.9(4) . . . . ? 
C3 C4 C5 N1 -1.1(6) . . . . ? 
C3 C4 C5 C6 176.8(4) . . . . ? 
C10 N2 C6 C7 -0.8(5) . . . . ? 
Cd2 N2 C6 C7 174.2(2) . . . . ? 
C10 N2 C6 C5 176.8(3) . . . . ? 
Cd2 N2 C6 C5 -8.2(4) . . . . ? 
N1 C5 C6 N2 2.1(4) . . . . ? 
C4 C5 C6 N2 -175.9(3) . . . . ? 
N1 C5 C6 C7 179.7(3) . . . . ? 
C4 C5 C6 C7 1.7(5) . . . . ? 
N2 C6 C7 C8 1.9(5) . . . . ? 
C5 C6 C7 C8 -175.6(3) . . . . ? 
C6 C7 C8 C9 -1.2(6) . . . . ? 
C7 C8 C9 C10 -0.4(6) . . . . ? 
C6 N2 C10 C9 -0.9(5) . . . . ? 
Cd2 N2 C10 C9 -175.6(3) . . . . ? 
C8 C9 C10 N2 1.5(6) . . . . ? 
C15 N3 C11 C12 0.1(6) . . . . ? 
Cd1 N3 C11 C12 170.7(3) . . . . ? 
N3 C11 C12 C13 -0.8(6) . . . . ? 
C11 C12 C13 C14 0.6(6) . . . . ? 
C12 C13 C14 C15 0.3(6) . . . . ? 
C11 N3 C15 C14 0.9(5) . . . . ? 
Cd1 N3 C15 C14 -170.2(3) . . . . ? 
C11 N3 C15 C16 -179.2(3) . . . . ? 
Cd1 N3 C15 C16 9.8(4) . . . . ? 
C13 C14 C15 N3 -1.1(5) . . . . ? 
C13 C14 C15 C16 179.0(3) . . . . ? 
C20 N4 C16 C17 0.2(5) . . . . ? 
Cd1 N4 C16 C17 179.9(3) . . . . ? 
C20 N4 C16 C15 179.6(3) . . . . ? 
Cd1 N4 C16 C15 -0.7(4) . . . . ? 
N3 C15 C16 N4 -6.0(5) . . . . ? 
C14 C15 C16 N4 174.0(3) . . . . ? 
N3 C15 C16 C17 173.4(3) . . . . ? 
C14 C15 C16 C17 -6.6(5) . . . . ? 
N4 C16 C17 C18 -0.6(6) . . . . ? 
C15 C16 C17 C18 -180.0(4) . . . . ? 
C16 C17 C18 C19 0.7(7) . . . . ? 
C17 C18 C19 C20 -0.5(7) . . . . ? 
C16 N4 C20 C19 0.1(6) . . . . ? 
Cd1 N4 C20 C19 -179.6(3) . . . . ? 
C18 C19 C20 N4 0.0(7) . . . . ? 
Cd2 O3 C21 O4 11.3(4) 4_566 . . . ? 
Cd2 O3 C21 C22 -163.9(3) 4_566 . . . ? 
Cd2 O4 C21 O3 -11.3(4) 4_566 . . . ? 
Cd2 O4 C21 C22 164.0(3) 4_566 . . . ? 
O3 C21 C22 C24 -8.8(6) . . . . ? 
O4 C21 C22 C24 175.8(4) . . . . ? 
Cd2 C21 C22 C24 -101.5(12) 4_566 . . . ? 
O3 C21 C22 C23 166.5(4) . . . . ? 
O4 C21 C22 C23 -8.9(5) . . . . ? 
Cd2 C21 C22 C23 73.8(13) 4_566 . . . ? 
C24 C22 C23 C36 1.8(6) . . . . ? 
C21 C22 C23 C36 -173.6(3) . . . . ? 
C23 C22 C24 C38 -1.6(6) . . . . ? 
C21 C22 C24 C38 173.9(4) . . . . ? 
C48 C25 C26 C27 2.7(6) . . . . ? 
C48 C25 C26 C28 179.6(4) . . . . ? 
C25 C26 C27 C46 -2.1(6) . . . . ? 
C28 C26 C27 C46 -179.1(4) . . . . ? 
Cd1 O1 C28 O2 -1.0(3) . . . . ? 
Cd1 O1 C28 C26 176.2(3) . . . . ? 
Cd2 O2 C28 O1 -128.7(4) . . . . ? 
Cd1 O2 C28 O1 0.9(3) . . . . ? 
Cd2 O2 C28 C26 54.1(6) . . . . ? 
Cd1 O2 C28 C26 -176.2(3) . . . . ? 
C27 C26 C28 O1 -1.5(5) . . . . ? 
C25 C26 C28 O1 -178.4(3) . . . . ? 
C27 C26 C28 O2 175.7(3) . . . . ? 
C25 C26 C28 O2 -1.2(5) . . . . ? 
Cd2 O6 C29 O5 1.7(3) . . . . ? 
Cd2 O6 C29 C30 -176.4(3) . . . . ? 
Cd1 O5 C29 O6 145.0(5) . . . . ? 
Cd2 O5 C29 O6 -1.6(3) . . . . ? 
Cd1 O5 C29 C30 -37.0(8) . . . . ? 
Cd2 O5 C29 C30 176.5(3) . . . . ? 
O6 C29 C30 C31 -163.4(4) . . . . ? 
O5 C29 C30 C31 18.5(5) . . . . ? 
O6 C29 C30 C35 16.4(5) . . . . ? 
O5 C29 C30 C35 -161.7(3) . . . . ? 
C35 C30 C31 C32 1.3(6) . . . . ? 
C29 C30 C31 C32 -178.9(4) . . . . ? 
C30 C31 C32 C33 0.7(7) . . . . ? 
C31 C32 C33 C34 -1.6(7) . . . . ? 
C31 C32 C33 O10 175.7(4) . . . . ? 
C37 O10 C33 C32 123.2(4) . . . . ? 
C37 O10 C33 C34 -59.4(5) . . . . ? 
C32 C33 C34 C35 0.5(6) . . . . ? 
O10 C33 C34 C35 -176.8(3) . . . . ? 
C31 C30 C35 C34 -2.4(6) . . . . ? 
C29 C30 C35 C34 177.8(3) . . . . ? 
C33 C34 C35 C30 1.6(6) . . . . ? 
C22 C23 C36 C37 0.0(6) . . . . ? 
C23 C36 C37 C38 -2.1(6) . . . . ? 
C23 C36 C37 O10 172.9(3) . . . . ? 
C33 O10 C37 C36 119.0(4) . . . . ? 
C33 O10 C37 C38 -65.9(5) . . . . ? 
C36 C37 C38 C24 2.4(6) . . . . ? 
O10 C37 C38 C24 -172.6(3) . . . . ? 
C22 C24 C38 C37 -0.5(7) . . . . ? 
Cd1 O7 C39 O8 -13.3(4) 4_575 . . . ? 
Cd1 O7 C39 C40 162.1(3) 4_575 . . . ? 
Cd1 O8 C39 O7 14.0(4) 4_575 . . . ? 
Cd1 O8 C39 C40 -161.5(3) 4_575 . . . ? 
O7 C39 C40 C45 -171.5(4) . . . . ? 
O8 C39 C40 C45 4.1(5) . . . . ? 
Cd1 C39 C40 C45 -69.4(11) 4_575 . . . ? 
O7 C39 C40 C41 4.1(5) . . . . ? 
O8 C39 C40 C41 179.8(4) . . . . ? 
Cd1 C39 C40 C41 106.2(10) 4_575 . . . ? 
C45 C40 C41 C42 1.3(6) . . . . ? 
C39 C40 C41 C42 -174.5(3) . . . . ? 
C40 C41 C42 C43 -0.1(6) . . . . ? 
C41 C42 C43 C44 -1.7(6) . . . . ? 
C41 C42 C43 O9 173.6(3) . . . . ? 
C47 O9 C43 C44 -108.4(4) . . . . ? 
C47 O9 C43 C42 76.2(5) . . . . ? 
C42 C43 C44 C45 2.2(6) . . . . ? 
O9 C43 C44 C45 -173.0(3) . . . . ? 
C41 C40 C45 C44 -0.8(5) . . . . ? 
C39 C40 C45 C44 174.9(3) . . . . ? 
C43 C44 C45 C40 -1.0(6) . . . . ? 
C26 C27 C46 C47 -0.4(7) . . . . ? 
C27 C46 C47 C48 2.4(7) . . . . ? 
C27 C46 C47 O9 177.6(4) . . . . ? 
C43 O9 C47 C48 -153.2(4) . . . . ? 
C43 O9 C47 C46 31.5(6) . . . . ? 
C46 C47 C48 C25 -1.9(7) . . . . ? 
O9 C47 C48 C25 -177.4(4) . . . . ? 
C26 C25 C48 C47 -0.7(7) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.352 
_refine_diff_density_min   -0.330 
_refine_diff_density_rms    0.066

#===END 
 
data_2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C52H42Co2N8O13' 
_chemical_formula_weight          1104.8
 
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            Triclinic 
_symmetry_space_group_name_H-M    p-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    8.804(9) 
_cell_length_b                    14.094(15) 
_cell_length_c                    20.83(2) 
_cell_angle_alpha                 70.715(13) 
_cell_angle_beta                  86.903(13) 
_cell_angle_gamma                 88.517(13) 
_cell_volume                      2436(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used    3074
_cell_measurement_theta_min        2.32
_cell_measurement_theta_max       22.83
 
_exptl_crystal_description        block	 
_exptl_crystal_colour             pink
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.495 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1120 
_exptl_absorpt_coefficient_mu     0.757 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8572 
_exptl_absorpt_correction_T_max   0.8634 
_exptl_absorpt_process_details    sadabs 
 
_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             13861 
_diffrn_reflns_av_R_equivalents   0.0269 
_diffrn_reflns_av_sigmaI/netI     0.0557 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.53 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              8473 
_reflns_number_gt                 5910 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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)+(0.0822P)²+2.6280P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8473 
_refine_ls_number_parameters      713 
_refine_ls_number_restraints      1933 
_refine_ls_R_factor_all           0.0878 
_refine_ls_R_factor_gt            0.0575 
_refine_ls_wR_factor_ref          0.1674 
_refine_ls_wR_factor_gt           0.1452 
_refine_ls_goodness_of_fit_ref    1.013 
_refine_ls_restrained_S_all       1.043 
_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 
Co1 Co 0.86911(6) 0.05412(4) 0.17503(3) 0.03542(18) Uani 1 1 d . . . 
Co2 Co 0.12492(7) 0.60421(5) 0.28856(3) 0.0440(2) Uani 1 1 d U . . 
N1 N 0.0934(4) 0.6288(3) 0.1864(2) 0.0492(10) Uani 1 1 d U . . 
N2 N 0.0664(4) 0.6022(3) 0.08952(19) 0.0466(9) Uani 1 1 d U . . 
N3 N -0.0958(4) 0.6120(3) 0.32013(18) 0.0415(9) Uani 1 1 d U . . 
N4 N -0.3056(4) 0.5744(3) 0.38479(18) 0.0446(9) Uani 1 1 d U . . 
N5 N 0.8813(4) -0.0160(3) 0.27683(19) 0.0452(9) Uani 1 1 d U . . 
N6 N 0.9231(4) -0.0422(3) 0.38391(18) 0.0441(9) Uani 1 1 d U . . 
N7 N 1.0897(4) 0.0835(3) 0.14053(19) 0.0442(9) Uani 1 1 d U . . 
N8 N 1.3049(4) 0.0560(3) 0.09188(17) 0.0358(8) Uani 1 1 d U . . 
O1 O 0.5216(4) 1.0446(3) 0.3931(2) 0.0647(10) Uani 1 1 d U . . 
O2 O 0.2020(4) 0.6492(3) 0.3844(2) 0.0644(10) Uani 1 1 d U . . 
O3 O 0.2271(4) 0.7341(3) 0.27644(19) 0.0607(9) Uani 1 1 d U . . 
O4 O 0.0954(6) 0.4318(4) 0.3202(3) 0.129(2) Uani 1 1 d U . . 
O5 O 0.3086(5) 0.5023(3) 0.2977(2) 0.0736(11) Uani 1 1 d U . . 
O6 O 0.0220(6) 0.6483(4) 0.4992(2) 0.0990(15) Uani 1 1 d U . . 
O7 O 0.4478(4) 0.5943(3) 0.1024(2) 0.0721(11) Uani 1 1 d U . . 
O8 O 0.7265(4) 0.1675(3) 0.1272(2) 0.0721(11) Uani 1 1 d U . . 
O9 O 0.8625(4) 0.2039(3) 0.19934(18) 0.0575(9) Uani 1 1 d U . . 
O10 O 0.8350(7) 0.3329(5) 0.3803(3) 0.135(2) Uani 1 1 d U . . 
O11 O 0.0702(11) 0.3041(6) 0.2347(4) 0.193(3) Uani 1 1 d U . . 
C1 C 0.0531(6) 0.4476(4) 0.0625(3) 0.0568(13) Uani 1 1 d U . . 
H1 H 0.0895 0.4122 0.1050 0.068 Uiso 1 1 calc R . . 
C2 C 0.0339(5) 0.5507(4) 0.0437(2) 0.0475(11) Uani 1 1 d U . . 
C3 C -0.0187(6) 0.6033(4) -0.0188(3) 0.0556(13) Uani 1 1 d U . . 
H3 H -0.0312 0.6727 -0.0318 0.067 Uiso 1 1 calc R . . 
C4 C 0.0941(6) 0.7024(4) 0.0749(3) 0.0587(13) Uani 1 1 d U . . 
H4 H 0.1007 0.7507 0.0318 0.070 Uiso 1 1 calc R . . 
C5 C 0.1099(6) 0.7175(4) 0.1343(3) 0.0550(12) Uani 1 1 d U . . 
H5 H 0.1292 0.7792 0.1393 0.066 Uiso 1 1 calc R . . 
C6 C 0.0670(6) 0.5613(4) 0.1580(3) 0.0552(12) Uani 1 1 d U . . 
H6 H 0.0506 0.4936 0.1820 0.066 Uiso 1 1 calc R . . 
C7 C -0.2181(5) 0.6314(4) 0.2801(2) 0.0512(12) Uani 1 1 d U . . 
H7 H -0.2124 0.6565 0.2328 0.061 Uiso 1 1 calc R . . 
C8 C -0.3481(6) 0.6091(4) 0.3188(2) 0.0571(13) Uani 1 1 d U . . 
H8 H -0.4467 0.6159 0.3038 0.069 Uiso 1 1 calc R . . 
C9 C -0.1526(5) 0.5781(4) 0.3832(2) 0.0468(11) Uani 1 1 d U . . 
H9 H -0.0949 0.5592 0.4216 0.056 Uiso 1 1 calc R . . 
C10 C -0.5317(6) 0.4853(4) 0.4405(2) 0.0552(13) Uani 1 1 d U . . 
H10 H -0.5527 0.4755 0.3999 0.066 Uiso 1 1 calc R . . 
C11 C -0.4043(5) 0.5366(4) 0.4437(2) 0.0452(11) Uani 1 1 d U . . 
C12 C -0.3713(6) 0.5517(4) 0.5035(2) 0.0551(13) Uani 1 1 d U . . 
H12 H -0.2846 0.5866 0.5059 0.066 Uiso 1 1 calc R . . 
C13 C 0.2451(6) 0.7256(4) 0.3378(3) 0.0505(12) Uani 1 1 d U . . 
C14 C 0.3198(6) 0.8097(4) 0.3532(3) 0.0489(12) Uani 1 1 d U . . 
C15 C 0.3280(7) 0.9024(4) 0.3052(3) 0.0713(16) Uani 1 1 d U . . 
H15 H 0.2893 0.9125 0.2627 0.086 Uiso 1 1 calc R . . 
C16 C 0.3917(8) 0.9804(5) 0.3182(3) 0.0759(16) Uani 1 1 d U . . 
H16 H 0.3945 1.0436 0.2850 0.091 Uiso 1 1 calc R . . 
C17 C 0.4517(6) 0.9668(4) 0.3797(3) 0.0513(12) Uani 1 1 d U . . 
C18 C 0.4463(6) 0.8748(4) 0.4285(3) 0.0612(14) Uani 1 1 d U . . 
H18 H 0.4862 0.8647 0.4707 0.073 Uiso 1 1 calc R . . 
C19 C 0.3807(6) 0.7968(4) 0.4144(3) 0.0581(13) Uani 1 1 d U . . 
H19 H 0.3779 0.7335 0.4475 0.070 Uiso 1 1 calc R . . 
C20 C 0.4482(6) 1.1372(4) 0.3742(3) 0.0534(12) Uani 1 1 d U . . 
C21 C 0.3042(8) 1.1465(5) 0.3968(4) 0.098(2) Uani 1 1 d U . . 
H21 H 0.2515 1.0903 0.4246 0.118 Uiso 1 1 calc R . . 
C22 C 0.5265(7) 0.2204(5) 0.3381(4) 0.0754(17) Uani 1 1 d U . . 
H22 H 0.6275 0.2150 0.3241 0.091 Uiso 1 1 calc R . . 
C23 C 0.4571(7) 0.3130(5) 0.3218(3) 0.0733(16) Uani 1 1 d U . . 
H23 H 0.5137 0.3700 0.2985 0.088 Uiso 1 1 calc R . . 
C24 C 0.3095(6) 0.3239(4) 0.3387(3) 0.0588(13) Uani 1 1 d U . . 
C25 C 0.2353(9) 0.2403(5) 0.3781(4) 0.110(2) Uani 1 1 d U . . 
H25 H 0.1352 0.2461 0.3931 0.131 Uiso 1 1 calc R . . 
C26 C 0.2374(8) 0.4259(5) 0.3182(3) 0.0700(15) Uani 1 1 d U . . 
C27 C 1.2064(5) 0.1256(4) 0.1630(2) 0.0493(12) Uani 1 1 d U . . 
H27 H 1.1947 0.1607 0.1938 0.059 Uiso 1 1 calc R . . 
C28 C 1.3395(5) 0.1086(4) 0.1339(2) 0.0476(11) Uani 1 1 d U . . 
H28 H 1.4354 0.1285 0.1409 0.057 Uiso 1 1 calc R . . 
C29 C 1.1548(5) 0.0434(4) 0.0973(2) 0.0427(11) Uani 1 1 d U . . 
H29 H 1.1026 0.0104 0.0735 0.051 Uiso 1 1 calc R . . 
C30 C 1.3636(5) -0.0483(3) 0.0216(2) 0.0365(10) Uani 1 1 d U . . 
H30 H 1.2711 -0.0806 0.0365 0.044 Uiso 1 1 calc R . . 
C31 C 1.4062(4) 0.0262(3) 0.0463(2) 0.0342(9) Uani 1 1 d U . . 
C32 C 1.5431(5) 0.0748(3) 0.0247(2) 0.0357(10) Uani 1 1 d U . . 
H32 H 1.5718 0.1249 0.0414 0.043 Uiso 1 1 calc R . . 
C33 C 0.9081(6) 0.0653(4) 0.4538(2) 0.0481(12) Uani 1 1 d U . . 
H33 H 0.8453 0.1089 0.4225 0.058 Uiso 1 1 calc R . . 
C34 C 0.9610(5) -0.0217(4) 0.4437(2) 0.0417(10) Uani 1 1 d U . . 
C35 C 1.0521(5) -0.0880(4) 0.4902(2) 0.0453(11) Uani 1 1 d U . . 
H35 H 1.0861 -0.1473 0.4837 0.054 Uiso 1 1 calc R . . 
C36 C 0.8953(7) -0.1342(4) 0.3781(3) 0.0593(14) Uani 1 1 d U . . 
H36 H 0.8953 -0.1962 0.4126 0.071 Uiso 1 1 calc R . . 
C37 C 0.8679(7) -0.1160(4) 0.3123(2) 0.0580(14) Uani 1 1 d U . . 
H37 H 0.8434 -0.1648 0.2936 0.070 Uiso 1 1 calc R . . 
C38 C 0.9145(5) 0.0257(4) 0.3216(2) 0.0437(11) Uani 1 1 d U . . 
H38 H 0.9302 0.0942 0.3115 0.052 Uiso 1 1 calc R . . 
C39 C 0.7611(6) 0.2263(4) 0.1572(3) 0.0490(11) Uani 1 1 d U . . 
C40 C 0.6772(5) 0.3230(4) 0.1437(3) 0.0501(12) Uani 1 1 d U . . 
C41 C 0.7169(6) 0.3905(4) 0.1750(3) 0.0575(13) Uani 1 1 d U . . 
H41 H 0.7949 0.3742 0.2053 0.069 Uiso 1 1 calc R . . 
C42 C 0.6431(6) 0.4808(4) 0.1620(3) 0.0613(13) Uani 1 1 d U . . 
H42 H 0.6712 0.5262 0.1830 0.074 Uiso 1 1 calc R . . 
C43 C 0.5259(6) 0.5045(4) 0.1174(3) 0.0597(13) Uani 1 1 d U . . 
C44 C 0.4848(6) 0.4386(4) 0.0862(3) 0.0669(15) Uani 1 1 d U . . 
H44 H 0.4059 0.4546 0.0564 0.080 Uiso 1 1 calc R . . 
C45 C 0.5603(6) 0.3486(4) 0.0992(3) 0.0663(14) Uani 1 1 d U . . 
H45 H 0.5325 0.3039 0.0777 0.080 Uiso 1 1 calc R . . 
C46 C 0.5285(5) 0.6745(4) 0.1082(3) 0.0499(12) Uani 1 1 d U . . 
C47 C 0.4810(6) 0.7150(4) 0.1554(3) 0.0582(13) Uani 1 1 d U . . 
H47 H 0.3965 0.6892 0.1841 0.070 Uiso 1 1 calc R . . 
C48 C 0.5580(9) 0.7952(5) 0.1614(4) 0.0772(16) Uani 1 1 d U . . 
C50 C 0.7299(8) 0.7874(6) 0.0721(5) 0.096(2) Uani 1 1 d U . . 
C51 C 0.6525(7) 0.7093(5) 0.0654(3) 0.0750(17) Uani 1 1 d U . . 
H51 H 0.6831 0.6804 0.0326 0.090 Uiso 1 1 calc R . . 
C49 C 0.6565(14) 0.8354(7) 0.1347(6) 0.038(2) Uani 0.488(6) 1 d PDU . 1 
O12 O 0.8509(8) 0.9467(6) 0.1340(4) 0.0416(18) Uani 0.488(6) 1 d PDU . 1 
O13 O 0.6496(8) 0.9657(5) 0.1860(4) 0.0545(19) Uani 0.488(6) 1 d PDU . 1 
C52 C 0.7228(17) 0.9205(14) 0.1512(11) 0.077(4) Uani 0.488(6) 1 d PDU . 1 
O12' O 0.9071(8) 0.9391(5) 0.0593(3) 0.057(2) Uani 0.512(6) 1 d PDU . 2 
C52' C 0.8137(10) 0.9093(7) 0.1062(5) 0.044(2) Uani 0.512(6) 1 d PDU . 2 
C49' C 0.7118(13) 0.8226(7) 0.1037(6) 0.038(2) Uani 0.512(6) 1 d PDU . 2 
O13' O 0.7718(14) 0.9360(10) 0.1561(7) 0.069(3) Uani 0.512(6) 1 d PDU . 2 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Co1 O12 1.983(8) 1_545 ? 
Co1 O8 2.025(4) . ? 
Co1 N5 2.030(4) . ? 
Co1 N7 2.038(4) . ? 
Co1 O13' 2.051(13) 1_545 ? 
Co1 O13 2.287(8) 1_545 ? 
Co1 O9 2.326(4) . ? 
Co1 C39 2.501(5) . ? 
Co1 C52 2.502(15) 1_545 ? 
Co2 O3 1.995(4) . ? 
Co2 N3 2.029(4) . ? 
Co2 N1 2.074(4) . ? 
Co2 O5 2.108(5) . ? 
Co2 O4 2.316(6) . ? 
N1 C6 1.305(6) . ? 
N1 C5 1.362(7) . ? 
N2 C6 1.351(6) . ? 
N2 C4 1.368(7) . ? 
N2 C2 1.421(6) . ? 
N3 C9 1.316(6) . ? 
N3 C7 1.364(6) . ? 
N4 C9 1.347(6) . ? 
N4 C8 1.368(6) . ? 
N4 C11 1.422(6) . ? 
N5 C38 1.305(6) . ? 
N5 C37 1.363(6) . ? 
N6 C38 1.339(6) . ? 
N6 C36 1.370(6) . ? 
N6 C34 1.426(5) . ? 
N7 C29 1.311(6) . ? 
N7 C27 1.377(6) . ? 
N8 C29 1.332(5) . ? 
N8 C28 1.372(6) . ? 
N8 C31 1.423(5) . ? 
O1 C17 1.384(6) . ? 
O1 C20 1.385(6) . ? 
O2 C13 1.239(6) . ? 
O3 C13 1.262(6) . ? 
O4 C26 1.250(8) . ? 
O5 C26 1.199(7) . ? 
O7 C43 1.375(6) . ? 
O7 C46 1.392(6) . ? 
O8 C39 1.243(6) . ? 
O9 C39 1.246(6) . ? 
C1 C3 1.380(7) 2_565 ? 
C1 C2 1.382(8) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.367(7) . ? 
C3 C1 1.380(7) 2_565 ? 
C3 H3 0.9300 . ? 
C4 C5 1.340(7) . ? 
C4 H4 0.9300 . ? 
C5 H5 0.9300 . ? 
C6 H6 0.9300 . ? 
C7 C8 1.346(7) . ? 
C7 H7 0.9300 . ? 
C8 H8 0.9300 . ? 
C9 H9 0.9300 . ? 
C10 C11 1.366(7) . ? 
C10 C12 1.369(7) 2_466 ? 
C10 H10 0.9300 . ? 
C11 C12 1.379(6) . ? 
C12 C10 1.369(7) 2_466 ? 
C12 H12 0.9300 . ? 
C13 C14 1.502(7) . ? 
C14 C15 1.359(7) . ? 
C14 C19 1.364(7) . ? 
C15 C16 1.358(7) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.365(7) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.358(8) . ? 
C18 C19 1.377(7) . ? 
C18 H18 0.9300 . ? 
C19 H19 0.9300 . ? 
C20 C21 1.347(8) . ? 
C20 C22 1.349(8) 1_565 ? 
C21 C25 1.382(9) 1_565 ? 
C21 H21 0.9300 . ? 
C22 C20 1.349(8) 1_545 ? 
C22 C23 1.372(8) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.346(8) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.354(8) . ? 
C24 C26 1.493(8) . ? 
C25 C21 1.382(9) 1_545 ? 
C25 H25 0.9300 . ? 
C27 C28 1.343(7) . ? 
C27 H27 0.9300 . ? 
C28 H28 0.9300 . ? 
C29 H29 0.9300 . ? 
C30 C32 1.372(6) 2_855 ? 
C30 C31 1.379(6) . ? 
C30 H30 0.9300 . ? 
C31 C32 1.380(6) . ? 
C32 C30 1.372(6) 2_855 ? 
C32 H32 0.9300 . ? 
C33 C35 1.372(6) 2_756 ? 
C33 C34 1.377(7) . ? 
C33 H33 0.9300 . ? 
C34 C35 1.379(6) . ? 
C35 C33 1.372(6) 2_756 ? 
C35 H35 0.9300 . ? 
C36 C37 1.343(7) . ? 
C36 H36 0.9300 . ? 
C37 H37 0.9300 . ? 
C38 H38 0.9300 . ? 
C39 C40 1.484(7) . ? 
C40 C41 1.380(7) . ? 
C40 C45 1.383(7) . ? 
C41 C42 1.366(7) . ? 
C41 H41 0.9300 . ? 
C42 C43 1.386(7) . ? 
C42 H42 0.9300 . ? 
C43 C44 1.363(7) . ? 
C44 C45 1.368(7) . ? 
C44 H44 0.9300 . ? 
C45 H45 0.9300 . ? 
C46 C47 1.334(7) . ? 
C46 C51 1.364(8) . ? 
C47 C48 1.376(8) . ? 
C47 H47 0.9300 . ? 
C48 C49 1.072(12) . ? 
C48 C49' 1.724(14) . ? 
C50 C49' 0.950(13) . ? 
C50 C51 1.359(10) . ? 
C50 C49 1.744(14) . ? 
C51 H51 0.9300 . ? 
C49 C52 1.494(15) . ? 
O12 C52 1.195(15) . ? 
O12 Co1 1.983(8) 1_565 ? 
O13 C52 1.255(15) . ? 
O13 Co1 2.287(8) 1_565 ? 
C52 Co1 2.502(15) 1_565 ? 
O12' C52' 1.211(10) . ? 
C52' O13' 1.253(13) . ? 
C52' C49' 1.551(13) . ? 
O13' Co1 2.051(13) 1_565 ? 
 
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 
O12 Co1 O8 107.5(2) 1_545 . ? 
O12 Co1 N5 106.4(3) 1_545 . ? 
O8 Co1 N5 127.37(17) . . ? 
O12 Co1 N7 93.4(3) 1_545 . ? 
O8 Co1 N7 112.30(18) . . ? 
N5 Co1 N7 104.41(16) . . ? 
O12 Co1 O13' 22.9(3) 1_545 1_545 ? 
O8 Co1 O13' 100.5(4) . 1_545 ? 
N5 Co1 O13' 95.6(4) . 1_545 ? 
N7 Co1 O13' 116.0(3) . 1_545 ? 
O12 Co1 O13 57.9(3) 1_545 1_545 ? 
O8 Co1 O13 80.2(2) . 1_545 ? 
N5 Co1 O13 85.2(2) . 1_545 ? 
N7 Co1 O13 151.4(2) . 1_545 ? 
O13' Co1 O13 35.5(3) 1_545 1_545 ? 
O12 Co1 O9 166.1(2) 1_545 . ? 
O8 Co1 O9 59.21(14) . . ? 
N5 Co1 O9 86.37(15) . . ? 
N7 Co1 O9 88.48(15) . . ? 
O13' Co1 O9 153.9(3) 1_545 . ? 
O13 Co1 O9 119.38(19) 1_545 . ? 
O12 Co1 C39 137.1(2) 1_545 . ? 
O8 Co1 C39 29.58(15) . . ? 
N5 Co1 C39 107.74(17) . . ? 
N7 Co1 C39 102.37(17) . . ? 
O13' Co1 C39 128.1(4) 1_545 . ? 
O13 Co1 C39 100.1(2) 1_545 . ? 
O9 Co1 C39 29.65(14) . . ? 
O12 Co1 C52 28.0(4) 1_545 1_545 ? 
O8 Co1 C52 94.9(5) . 1_545 ? 
N5 Co1 C52 96.9(5) . 1_545 ? 
N7 Co1 C52 121.4(4) . 1_545 ? 
O13' Co1 C52 6.4(6) 1_545 1_545 ? 
O13 Co1 C52 30.0(3) 1_545 1_545 ? 
O9 Co1 C52 147.5(4) . 1_545 ? 
C39 Co1 C52 121.9(5) . 1_545 ? 
O3 Co2 N3 109.55(16) . . ? 
O3 Co2 N1 96.92(16) . . ? 
N3 Co2 N1 98.60(15) . . ? 
O3 Co2 O5 103.15(18) . . ? 
N3 Co2 O5 141.86(17) . . ? 
N1 Co2 O5 96.35(16) . . ? 
O3 Co2 O4 157.9(2) . . ? 
N3 Co2 O4 87.44(17) . . ? 
N1 Co2 O4 94.2(2) . . ? 
O5 Co2 O4 56.54(18) . . ? 
C6 N1 C5 105.9(4) . . ? 
C6 N1 Co2 127.1(4) . . ? 
C5 N1 Co2 126.7(3) . . ? 
C6 N2 C4 106.0(4) . . ? 
C6 N2 C2 125.9(4) . . ? 
C4 N2 C2 128.1(4) . . ? 
C9 N3 C7 105.5(4) . . ? 
C9 N3 Co2 126.7(3) . . ? 
C7 N3 Co2 126.2(3) . . ? 
C9 N4 C8 107.2(4) . . ? 
C9 N4 C11 126.6(4) . . ? 
C8 N4 C11 126.1(4) . . ? 
C38 N5 C37 105.4(4) . . ? 
C38 N5 Co1 126.3(3) . . ? 
C37 N5 Co1 128.1(3) . . ? 
C38 N6 C36 107.0(4) . . ? 
C38 N6 C34 125.8(4) . . ? 
C36 N6 C34 127.2(4) . . ? 
C29 N7 C27 105.2(4) . . ? 
C29 N7 Co1 121.5(3) . . ? 
C27 N7 Co1 132.0(3) . . ? 
C29 N8 C28 107.3(4) . . ? 
C29 N8 C31 125.1(4) . . ? 
C28 N8 C31 127.4(4) . . ? 
C17 O1 C20 117.4(4) . . ? 
C13 O3 Co2 100.2(3) . . ? 
C26 O4 Co2 86.7(4) . . ? 
C26 O5 Co2 98.1(4) . . ? 
C43 O7 C46 115.5(4) . . ? 
C39 O8 Co1 96.9(3) . . ? 
C39 O9 Co1 82.9(3) . . ? 
C3 C1 C2 120.6(5) 2_565 . ? 
C3 C1 H1 119.7 2_565 . ? 
C2 C1 H1 119.7 . . ? 
C3 C2 C1 120.1(5) . . ? 
C3 C2 N2 119.7(5) . . ? 
C1 C2 N2 120.2(5) . . ? 
C2 C3 C1 119.4(5) . 2_565 ? 
C2 C3 H3 120.3 . . ? 
C1 C3 H3 120.3 2_565 . ? 
C5 C4 N2 106.9(5) . . ? 
C5 C4 H4 126.5 . . ? 
N2 C4 H4 126.5 . . ? 
C4 C5 N1 109.7(5) . . ? 
C4 C5 H5 125.2 . . ? 
N1 C5 H5 125.2 . . ? 
N1 C6 N2 111.5(5) . . ? 
N1 C6 H6 124.2 . . ? 
N2 C6 H6 124.2 . . ? 
C8 C7 N3 110.4(4) . . ? 
C8 C7 H7 124.8 . . ? 
N3 C7 H7 124.8 . . ? 
C7 C8 N4 105.9(4) . . ? 
C7 C8 H8 127.1 . . ? 
N4 C8 H8 127.1 . . ? 
N3 C9 N4 111.0(4) . . ? 
N3 C9 H9 124.5 . . ? 
N4 C9 H9 124.5 . . ? 
C11 C10 C12 120.8(4) . 2_466 ? 
C11 C10 H10 119.6 . . ? 
C12 C10 H10 119.6 2_466 . ? 
C10 C11 C12 120.4(4) . . ? 
C10 C11 N4 119.6(4) . . ? 
C12 C11 N4 120.1(4) . . ? 
C10 C12 C11 118.9(5) 2_466 . ? 
C10 C12 H12 120.6 2_466 . ? 
C11 C12 H12 120.6 . . ? 
O2 C13 O3 120.6(5) . . ? 
O2 C13 C14 120.6(5) . . ? 
O3 C13 C14 118.7(5) . . ? 
C15 C14 C19 118.0(5) . . ? 
C15 C14 C13 119.7(5) . . ? 
C19 C14 C13 122.3(5) . . ? 
C16 C15 C14 121.0(5) . . ? 
C16 C15 H15 119.5 . . ? 
C14 C15 H15 119.5 . . ? 
C15 C16 C17 120.5(6) . . ? 
C15 C16 H16 119.7 . . ? 
C17 C16 H16 119.7 . . ? 
C18 C17 C16 119.8(5) . . ? 
C18 C17 O1 118.9(5) . . ? 
C16 C17 O1 121.3(5) . . ? 
C17 C18 C19 118.8(5) . . ? 
C17 C18 H18 120.6 . . ? 
C19 C18 H18 120.6 . . ? 
C14 C19 C18 121.9(5) . . ? 
C14 C19 H19 119.1 . . ? 
C18 C19 H19 119.1 . . ? 
C21 C20 C22 119.4(5) . 1_565 ? 
C21 C20 O1 120.8(5) . . ? 
C22 C20 O1 119.5(5) 1_565 . ? 
C20 C21 C25 119.4(6) . 1_565 ? 
C20 C21 H21 120.3 . . ? 
C25 C21 H21 120.3 1_565 . ? 
C20 C22 C23 120.0(6) 1_545 . ? 
C20 C22 H22 120.0 1_545 . ? 
C23 C22 H22 120.0 . . ? 
C24 C23 C22 121.9(6) . . ? 
C24 C23 H23 119.1 . . ? 
C22 C23 H23 119.1 . . ? 
C23 C24 C25 117.1(6) . . ? 
C23 C24 C26 120.1(5) . . ? 
C25 C24 C26 122.7(6) . . ? 
C24 C25 C21 121.8(6) . 1_545 ? 
C24 C25 H25 119.1 . . ? 
C21 C25 H25 119.1 1_545 . ? 
O5 C26 O4 118.3(6) . . ? 
O5 C26 C24 123.4(6) . . ? 
O4 C26 C24 118.2(6) . . ? 
C28 C27 N7 109.9(4) . . ? 
C28 C27 H27 125.0 . . ? 
N7 C27 H27 125.0 . . ? 
C27 C28 N8 105.9(4) . . ? 
C27 C28 H28 127.1 . . ? 
N8 C28 H28 127.1 . . ? 
N7 C29 N8 111.7(4) . . ? 
N7 C29 H29 124.2 . . ? 
N8 C29 H29 124.2 . . ? 
C32 C30 C31 120.3(4) 2_855 . ? 
C32 C30 H30 119.8 2_855 . ? 
C31 C30 H30 119.8 . . ? 
C30 C31 C32 120.4(4) . . ? 
C30 C31 N8 119.6(4) . . ? 
C32 C31 N8 119.9(4) . . ? 
C30 C32 C31 119.2(4) 2_855 . ? 
C30 C32 H32 120.4 2_855 . ? 
C31 C32 H32 120.4 . . ? 
C35 C33 C34 120.2(4) 2_756 . ? 
C35 C33 H33 119.9 2_756 . ? 
C34 C33 H33 119.9 . . ? 
C33 C34 C35 120.6(4) . . ? 
C33 C34 N6 119.4(4) . . ? 
C35 C34 N6 120.0(4) . . ? 
C33 C35 C34 119.2(4) 2_756 . ? 
C33 C35 H35 120.4 2_756 . ? 
C34 C35 H35 120.4 . . ? 
C37 C36 N6 105.6(4) . . ? 
C37 C36 H36 127.2 . . ? 
N6 C36 H36 127.2 . . ? 
C36 C37 N5 110.4(4) . . ? 
C36 C37 H37 124.8 . . ? 
N5 C37 H37 124.8 . . ? 
N5 C38 N6 111.7(4) . . ? 
N5 C38 H38 124.2 . . ? 
N6 C38 H38 124.2 . . ? 
O8 C39 O9 120.9(5) . . ? 
O8 C39 C40 119.2(5) . . ? 
O9 C39 C40 120.0(4) . . ? 
O8 C39 Co1 53.5(2) . . ? 
O9 C39 Co1 67.4(3) . . ? 
C40 C39 Co1 171.8(4) . . ? 
C41 C40 C45 118.5(5) . . ? 
C41 C40 C39 120.0(5) . . ? 
C45 C40 C39 121.5(5) . . ? 
C42 C41 C40 120.7(5) . . ? 
C42 C41 H41 119.6 . . ? 
C40 C41 H41 119.6 . . ? 
C41 C42 C43 119.6(5) . . ? 
C41 C42 H42 120.2 . . ? 
C43 C42 H42 120.2 . . ? 
C44 C43 O7 117.5(5) . . ? 
C44 C43 C42 120.5(5) . . ? 
O7 C43 C42 122.0(5) . . ? 
C43 C44 C45 119.5(5) . . ? 
C43 C44 H44 120.3 . . ? 
C45 C44 H44 120.3 . . ? 
C44 C45 C40 121.2(5) . . ? 
C44 C45 H45 119.4 . . ? 
C40 C45 H45 119.4 . . ? 
C47 C46 C51 122.3(6) . . ? 
C47 C46 O7 118.7(5) . . ? 
C51 C46 O7 119.1(5) . . ? 
C46 C47 C48 119.6(6) . . ? 
C46 C47 H47 120.2 . . ? 
C48 C47 H47 120.2 . . ? 
C49 C48 C47 132.5(9) . . ? 
C49 C48 C49' 23.2(6) . . ? 
C47 C48 C49' 109.3(6) . . ? 
C49' C50 C51 129.3(11) . . ? 
C49' C50 C49 13.7(8) . . ? 
C51 C50 C49 115.7(7) . . ? 
C50 C51 C46 118.1(7) . . ? 
C50 C51 H51 120.9 . . ? 
C46 C51 H51 120.9 . . ? 
C48 C49 C52 123.0(13) . . ? 
C48 C49 C50 111.9(9) . . ? 
C52 C49 C50 125.1(11) . . ? 
C52 O12 Co1 100.9(9) . 1_565 ? 
C52 O13 Co1 84.5(8) . 1_565 ? 
O12 C52 O13 116.6(14) . . ? 
O12 C52 C49 121.2(13) . . ? 
O13 C52 C49 122.1(12) . . ? 
O12 C52 Co1 51.1(7) . 1_565 ? 
O13 C52 Co1 65.5(7) . 1_565 ? 
C49 C52 Co1 172.0(10) . 1_565 ? 
O12' C52' O13' 134.7(13) . . ? 
O12' C52' C49' 115.4(9) . . ? 
O13' C52' C49' 109.7(11) . . ? 
C50 C49' C52' 123.3(13) . . ? 
C50 C49' C48 121.4(10) . . ? 
C52' C49' C48 115.3(9) . . ? 
C52' O13' Co1 122.4(11) . 1_565 ? 
 
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 
O3 Co2 N1 C6 160.9(4) . . . . ? 
N3 Co2 N1 C6 -88.0(4) . . . . ? 
O5 Co2 N1 C6 56.8(4) . . . . ? 
O4 Co2 N1 C6 0.0(4) . . . . ? 
O3 Co2 N1 C5 -12.6(4) . . . . ? 
N3 Co2 N1 C5 98.4(4) . . . . ? 
O5 Co2 N1 C5 -116.8(4) . . . . ? 
O4 Co2 N1 C5 -173.5(4) . . . . ? 
O3 Co2 N3 C9 -97.6(4) . . . . ? 
N1 Co2 N3 C9 161.9(4) . . . . ? 
O5 Co2 N3 C9 49.9(5) . . . . ? 
O4 Co2 N3 C9 68.0(4) . . . . ? 
O3 Co2 N3 C7 98.8(4) . . . . ? 
N1 Co2 N3 C7 -1.7(4) . . . . ? 
O5 Co2 N3 C7 -113.7(4) . . . . ? 
O4 Co2 N3 C7 -95.6(4) . . . . ? 
O12 Co1 N5 C38 170.1(4) 1_545 . . . ? 
O8 Co1 N5 C38 -61.5(5) . . . . ? 
N7 Co1 N5 C38 72.1(4) . . . . ? 
O13' Co1 N5 C38 -169.3(5) 1_545 . . . ? 
O13 Co1 N5 C38 -135.3(4) 1_545 . . . ? 
O9 Co1 N5 C38 -15.4(4) . . . . ? 
C39 Co1 N5 C38 -36.3(4) . . . . ? 
C52 Co1 N5 C38 -163.0(5) 1_545 . . . ? 
O12 Co1 N5 C37 -4.8(5) 1_545 . . . ? 
O8 Co1 N5 C37 123.6(4) . . . . ? 
N7 Co1 N5 C37 -102.9(4) . . . . ? 
O13' Co1 N5 C37 15.8(5) 1_545 . . . ? 
O13 Co1 N5 C37 49.8(5) 1_545 . . . ? 
O9 Co1 N5 C37 169.7(4) . . . . ? 
C39 Co1 N5 C37 148.8(4) . . . . ? 
C52 Co1 N5 C37 22.1(6) 1_545 . . . ? 
O12 Co1 N7 C29 9.1(4) 1_545 . . . ? 
O8 Co1 N7 C29 -101.4(4) . . . . ? 
N5 Co1 N7 C29 117.1(4) . . . . ? 
O13' Co1 N7 C29 13.4(6) 1_545 . . . ? 
O13 Co1 N7 C29 10.1(6) 1_545 . . . ? 
O9 Co1 N7 C29 -157.1(4) . . . . ? 
C39 Co1 N7 C29 -130.7(4) . . . . ? 
C52 Co1 N7 C29 9.5(7) 1_545 . . . ? 
O12 Co1 N7 C27 -156.1(5) 1_545 . . . ? 
O8 Co1 N7 C27 93.3(5) . . . . ? 
N5 Co1 N7 C27 -48.2(5) . . . . ? 
O13' Co1 N7 C27 -151.9(6) 1_545 . . . ? 
O13 Co1 N7 C27 -155.1(5) 1_545 . . . ? 
O9 Co1 N7 C27 37.7(4) . . . . ? 
C39 Co1 N7 C27 64.1(5) . . . . ? 
C52 Co1 N7 C27 -155.7(7) 1_545 . . . ? 
N3 Co2 O3 C13 76.1(3) . . . . ? 
N1 Co2 O3 C13 177.8(3) . . . . ? 
O5 Co2 O3 C13 -84.0(3) . . . . ? 
O4 Co2 O3 C13 -62.4(6) . . . . ? 
O3 Co2 O4 C26 -21.9(8) . . . . ? 
N3 Co2 O4 C26 -163.2(4) . . . . ? 
N1 Co2 O4 C26 98.3(4) . . . . ? 
O5 Co2 O4 C26 3.5(4) . . . . ? 
O3 Co2 O5 C26 166.7(4) . . . . ? 
N3 Co2 O5 C26 18.1(5) . . . . ? 
N1 Co2 O5 C26 -94.6(4) . . . . ? 
O4 Co2 O5 C26 -3.7(4) . . . . ? 
O12 Co1 O8 C39 -176.7(4) 1_545 . . . ? 
N5 Co1 O8 C39 55.3(4) . . . . ? 
N7 Co1 O8 C39 -75.3(4) . . . . ? 
O13' Co1 O8 C39 160.8(5) 1_545 . . . ? 
O13 Co1 O8 C39 131.6(4) 1_545 . . . ? 
O9 Co1 O8 C39 -1.4(3) . . . . ? 
C52 Co1 O8 C39 157.8(5) 1_545 . . . ? 
O12 Co1 O9 C39 20.5(11) 1_545 . . . ? 
O8 Co1 O9 C39 1.4(3) . . . . ? 
N5 Co1 O9 C39 -136.8(3) . . . . ? 
N7 Co1 O9 C39 118.7(3) . . . . ? 
O13' Co1 O9 C39 -41.5(10) 1_545 . . . ? 
O13 Co1 O9 C39 -54.3(4) 1_545 . . . ? 
C52 Co1 O9 C39 -39.7(10) 1_545 . . . ? 
C3 C1 C2 C3 -0.4(9) 2_565 . . . ? 
C3 C1 C2 N2 178.6(4) 2_565 . . . ? 
C6 N2 C2 C3 155.5(5) . . . . ? 
C4 N2 C2 C3 -20.3(7) . . . . ? 
C6 N2 C2 C1 -23.5(7) . . . . ? 
C4 N2 C2 C1 160.7(5) . . . . ? 
C1 C2 C3 C1 0.4(9) . . . 2_565 ? 
N2 C2 C3 C1 -178.6(4) . . . 2_565 ? 
C6 N2 C4 C5 0.0(6) . . . . ? 
C2 N2 C4 C5 176.4(4) . . . . ? 
N2 C4 C5 N1 0.3(6) . . . . ? 
C6 N1 C5 C4 -0.4(6) . . . . ? 
Co2 N1 C5 C4 174.2(3) . . . . ? 
C5 N1 C6 N2 0.4(6) . . . . ? 
Co2 N1 C6 N2 -174.2(3) . . . . ? 
C4 N2 C6 N1 -0.2(6) . . . . ? 
C2 N2 C6 N1 -176.8(4) . . . . ? 
C9 N3 C7 C8 -0.1(6) . . . . ? 
Co2 N3 C7 C8 166.3(4) . . . . ? 
N3 C7 C8 N4 -0.3(6) . . . . ? 
C9 N4 C8 C7 0.6(6) . . . . ? 
C11 N4 C8 C7 -176.4(5) . . . . ? 
C7 N3 C9 N4 0.5(5) . . . . ? 
Co2 N3 C9 N4 -165.8(3) . . . . ? 
C8 N4 C9 N3 -0.7(6) . . . . ? 
C11 N4 C9 N3 176.3(4) . . . . ? 
C12 C10 C11 C12 0.1(9) 2_466 . . . ? 
C12 C10 C11 N4 -179.9(5) 2_466 . . . ? 
C9 N4 C11 C10 -143.1(5) . . . . ? 
C8 N4 C11 C10 33.3(8) . . . . ? 
C9 N4 C11 C12 36.9(7) . . . . ? 
C8 N4 C11 C12 -146.7(5) . . . . ? 
C10 C11 C12 C10 -0.1(9) . . . 2_466 ? 
N4 C11 C12 C10 179.9(5) . . . 2_466 ? 
Co2 O3 C13 O2 0.3(5) . . . . ? 
Co2 O3 C13 C14 -179.7(4) . . . . ? 
O2 C13 C14 C15 -161.7(5) . . . . ? 
O3 C13 C14 C15 18.3(8) . . . . ? 
O2 C13 C14 C19 18.3(8) . . . . ? 
O3 C13 C14 C19 -161.7(5) . . . . ? 
C19 C14 C15 C16 -1.5(9) . . . . ? 
C13 C14 C15 C16 178.5(6) . . . . ? 
C14 C15 C16 C17 1.2(10) . . . . ? 
C15 C16 C17 C18 -0.7(10) . . . . ? 
C15 C16 C17 O1 177.8(6) . . . . ? 
C20 O1 C17 C18 -135.9(5) . . . . ? 
C20 O1 C17 C16 45.5(8) . . . . ? 
C16 C17 C18 C19 0.4(9) . . . . ? 
O1 C17 C18 C19 -178.1(5) . . . . ? 
C15 C14 C19 C18 1.3(8) . . . . ? 
C13 C14 C19 C18 -178.7(5) . . . . ? 
C17 C18 C19 C14 -0.7(9) . . . . ? 
C17 O1 C20 C21 55.7(8) . . . . ? 
C17 O1 C20 C22 -130.4(6) . . . 1_565 ? 
C22 C20 C21 C25 4.8(12) 1_565 . . 1_565 ? 
O1 C20 C21 C25 178.6(7) . . . 1_565 ? 
C20 C22 C23 C24 -2.6(11) 1_545 . . . ? 
C22 C23 C24 C25 6.1(10) . . . . ? 
C22 C23 C24 C26 -178.2(6) . . . . ? 
C23 C24 C25 C21 -4.2(12) . . . 1_545 ? 
C26 C24 C25 C21 -179.8(8) . . . 1_545 ? 
Co2 O5 C26 O4 6.5(7) . . . . ? 
Co2 O5 C26 C24 -176.1(5) . . . . ? 
Co2 O4 C26 O5 -5.9(6) . . . . ? 
Co2 O4 C26 C24 176.6(5) . . . . ? 
C23 C24 C26 O5 -13.8(10) . . . . ? 
C25 C24 C26 O5 161.7(7) . . . . ? 
C23 C24 C26 O4 163.6(7) . . . . ? 
C25 C24 C26 O4 -20.9(10) . . . . ? 
C29 N7 C27 C28 -1.1(6) . . . . ? 
Co1 N7 C27 C28 165.9(4) . . . . ? 
N7 C27 C28 N8 0.7(6) . . . . ? 
C29 N8 C28 C27 -0.1(5) . . . . ? 
C31 N8 C28 C27 175.3(4) . . . . ? 
C27 N7 C29 N8 1.0(5) . . . . ? 
Co1 N7 C29 N8 -167.6(3) . . . . ? 
C28 N8 C29 N7 -0.6(5) . . . . ? 
C31 N8 C29 N7 -176.2(4) . . . . ? 
C32 C30 C31 C32 0.0(7) 2_855 . . . ? 
C32 C30 C31 N8 177.1(4) 2_855 . . . ? 
C29 N8 C31 C30 -22.7(6) . . . . ? 
C28 N8 C31 C30 162.6(4) . . . . ? 
C29 N8 C31 C32 154.4(4) . . . . ? 
C28 N8 C31 C32 -20.3(6) . . . . ? 
C30 C31 C32 C30 0.0(7) . . . 2_855 ? 
N8 C31 C32 C30 -177.0(4) . . . 2_855 ? 
C35 C33 C34 C35 1.2(8) 2_756 . . . ? 
C35 C33 C34 N6 -177.7(4) 2_756 . . . ? 
C38 N6 C34 C33 38.1(7) . . . . ? 
C36 N6 C34 C33 -145.0(5) . . . . ? 
C38 N6 C34 C35 -140.7(5) . . . . ? 
C36 N6 C34 C35 36.2(7) . . . . ? 
C33 C34 C35 C33 -1.1(8) . . . 2_756 ? 
N6 C34 C35 C33 177.7(4) . . . 2_756 ? 
C38 N6 C36 C37 -1.3(6) . . . . ? 
C34 N6 C36 C37 -178.7(5) . . . . ? 
N6 C36 C37 N5 1.4(6) . . . . ? 
C38 N5 C37 C36 -0.9(6) . . . . ? 
Co1 N5 C37 C36 174.9(4) . . . . ? 
C37 N5 C38 N6 0.0(6) . . . . ? 
Co1 N5 C38 N6 -175.8(3) . . . . ? 
C36 N6 C38 N5 0.8(6) . . . . ? 
C34 N6 C38 N5 178.3(4) . . . . ? 
Co1 O8 C39 O9 2.7(6) . . . . ? 
Co1 O8 C39 C40 -175.6(4) . . . . ? 
Co1 O9 C39 O8 -2.4(5) . . . . ? 
Co1 O9 C39 C40 175.9(5) . . . . ? 
O12 Co1 C39 O8 4.6(6) 1_545 . . . ? 
N5 Co1 C39 O8 -136.7(3) . . . . ? 
N7 Co1 C39 O8 113.6(4) . . . . ? 
O13' Co1 C39 O8 -24.3(6) 1_545 . . . ? 
O13 Co1 C39 O8 -48.5(4) 1_545 . . . ? 
O9 Co1 C39 O8 177.5(5) . . . . ? 
C52 Co1 C39 O8 -26.3(7) 1_545 . . . ? 
O12 Co1 C39 O9 -172.9(4) 1_545 . . . ? 
O8 Co1 C39 O9 -177.5(5) . . . . ? 
N5 Co1 C39 O9 45.9(3) . . . . ? 
N7 Co1 C39 O9 -63.9(3) . . . . ? 
O13' Co1 C39 O9 158.2(5) 1_545 . . . ? 
O13 Co1 C39 O9 134.0(3) 1_545 . . . ? 
C52 Co1 C39 O9 156.2(6) 1_545 . . . ? 
O12 Co1 C39 C40 33(3) 1_545 . . . ? 
O8 Co1 C39 C40 28(3) . . . . ? 
N5 Co1 C39 C40 -109(3) . . . . ? 
N7 Co1 C39 C40 142(3) . . . . ? 
O13' Co1 C39 C40 4(3) 1_545 . . . ? 
O13 Co1 C39 C40 -20(3) 1_545 . . . ? 
O9 Co1 C39 C40 -154(3) . . . . ? 
C52 Co1 C39 C40 2(3) 1_545 . . . ? 
O8 C39 C40 C41 -178.1(5) . . . . ? 
O9 C39 C40 C41 3.6(8) . . . . ? 
Co1 C39 C40 C41 156(2) . . . . ? 
O8 C39 C40 C45 0.7(8) . . . . ? 
O9 C39 C40 C45 -177.6(5) . . . . ? 
Co1 C39 C40 C45 -25(3) . . . . ? 
C45 C40 C41 C42 -0.4(9) . . . . ? 
C39 C40 C41 C42 178.5(5) . . . . ? 
C40 C41 C42 C43 0.6(9) . . . . ? 
C46 O7 C43 C44 -152.2(6) . . . . ? 
C46 O7 C43 C42 27.4(8) . . . . ? 
C41 C42 C43 C44 -0.3(9) . . . . ? 
C41 C42 C43 O7 -180.0(5) . . . . ? 
O7 C43 C44 C45 179.5(6) . . . . ? 
C42 C43 C44 C45 -0.2(10) . . . . ? 
C43 C44 C45 C40 0.4(10) . . . . ? 
C41 C40 C45 C44 -0.2(9) . . . . ? 
C39 C40 C45 C44 -179.0(6) . . . . ? 
C43 O7 C46 C47 -115.4(6) . . . . ? 
C43 O7 C46 C51 65.0(7) . . . . ? 
C51 C46 C47 C48 0.5(8) . . . . ? 
O7 C46 C47 C48 -179.1(4) . . . . ? 
C46 C47 C48 C49 -0.7(12) . . . . ? 
C46 C47 C48 C49' -2.0(7) . . . . ? 
C49' C50 C51 C46 1.2(14) . . . . ? 
C49 C50 C51 C46 -1.3(8) . . . . ? 
C47 C46 C51 C50 0.6(8) . . . . ? 
O7 C46 C51 C50 -179.8(5) . . . . ? 
C47 C48 C49 C52 -178.7(11) . . . . ? 
C49' C48 C49 C52 -176(2) . . . . ? 
C47 C48 C49 C50 -0.1(13) . . . . ? 
C49' C48 C49 C50 3.1(12) . . . . ? 
C49' C50 C49 C48 -171(4) . . . . ? 
C51 C50 C49 C48 1.1(11) . . . . ? 
C49' C50 C49 C52 8(3) . . . . ? 
C51 C50 C49 C52 179.7(12) . . . . ? 
Co1 O12 C52 O13 0(2) 1_565 . . . ? 
Co1 O12 C52 C49 -177.2(16) 1_565 . . . ? 
Co1 O13 C52 O12 -0.2(18) 1_565 . . . ? 
Co1 O13 C52 C49 177.2(19) 1_565 . . . ? 
C48 C49 C52 O12 160.4(15) . . . . ? 
C50 C49 C52 O12 -18(3) . . . . ? 
C48 C49 C52 O13 -17(3) . . . . ? 
C50 C49 C52 O13 164.6(14) . . . . ? 
C48 C49 C52 Co1 144(10) . . . 1_565 ? 
C50 C49 C52 Co1 -34(11) . . . 1_565 ? 
C51 C50 C49' C52' 178.4(7) . . . . ? 
C49 C50 C49' C52' -172(4) . . . . ? 
C51 C50 C49' C48 -3.3(17) . . . . ? 
C49 C50 C49' C48 6(2) . . . . ? 
O12' C52' C49' C50 9.4(16) . . . . ? 
O13' C52' C49' C50 -174.3(13) . . . . ? 
O12' C52' C49' C48 -169.0(7) . . . . ? 
O13' C52' C49' C48 7.2(12) . . . . ? 
C49 C48 C49' C50 -174(2) . . . . ? 
C47 C48 C49' C50 3.7(13) . . . . ? 
C49 C48 C49' C52' 4.6(14) . . . . ? 
C47 C48 C49' C52' -177.8(6) . . . . ? 
O12' C52' O13' Co1 -1(2) . . . 1_565 ? 
C49' C52' O13' Co1 -176.6(8) . . . 1_565 ? 
 
_diffrn_measured_fraction_theta_max    0.986 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.986 
_refine_diff_density_max    0.640 
_refine_diff_density_min   -0.823 
_refine_diff_density_rms    0.072 
 
#===END 

data_3
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C57 H49 Mn3 N5 O20' 
_chemical_formula_weight          1284.80 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    Cc
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x, -y, z+1/2' 
 'x+1/2, y+1/2, z' 
 'x+1/2, -y+1/2, z+1/2' 
 
_cell_length_a                    13.226(8) 
_cell_length_b                    19.610(13) 
_cell_length_c                    23.292(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.312(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      5923(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used    8370
_cell_measurement_theta_min        2.21
_cell_measurement_theta_max       27.19
 
_exptl_crystal_description        Block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.441 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2628 
_exptl_absorpt_coefficient_mu     0.708 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8655 
_exptl_absorpt_correction_T_max   0.8713 
_exptl_absorpt_process_details    sadabs
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(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             16522 
_diffrn_reflns_av_R_equivalents   0.0265 
_diffrn_reflns_av_sigmaI/netI     0.0490 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          1.78 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              9677 
_reflns_number_gt                 9087 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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)+(0.0613P)²+4.0635P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.00 
_refine_ls_number_reflns          9677 
_refine_ls_number_parameters      768 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0431 
_refine_ls_R_factor_gt            0.0399 
_refine_ls_wR_factor_ref          0.1067 
_refine_ls_wR_factor_gt           0.1038 
_refine_ls_goodness_of_fit_ref    1.026 
_refine_ls_restrained_S_all       1.026 
_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 
Mn1 Mn 1.03648(4) 0.03128(3) 0.06445(2) 0.03009(13) Uani 1 1 d . . . 
Mn2 Mn 0.78059(4) 0.34423(3) -0.03640(3) 0.03240(14) Uani 1 1 d . . . 
Mn3 Mn 0.90116(4) 0.18705(3) 0.02502(2) 0.02588(12) Uani 1 1 d . . . 
N1 N 0.8738(3) 0.43787(18) -0.00447(17) 0.0444(9) Uani 1 1 d . . . 
N2 N 0.9248(3) 0.54508(16) 0.01058(16) 0.0391(8) Uani 1 1 d . . . 
N3 N 0.8941(3) 0.83179(16) 0.01599(17) 0.0412(8) Uani 1 1 d . . . 
N4 N 0.9398(3) -0.06050(17) 0.03246(18) 0.0440(9) Uani 1 1 d . . . 
N5 N 0.3342(4) 0.9678(3) 0.3007(2) 0.0678(12) Uani 1 1 d . . . 
O2 O 0.2841(5) 1.0016(3) 0.2053(2) 0.114(2) Uani 1 1 d . . . 
O3 O 0.9380(2) 0.05192(16) 0.12395(14) 0.0474(7) Uani 1 1 d . . . 
O4 O 0.8221(2) 0.12655(16) 0.07801(13) 0.0478(7) Uani 1 1 d . . . 
O5 O 0.5622(3) -0.00708(19) 0.24970(16) 0.0622(10) Uani 1 1 d . . . 
O6 O 0.7084(2) 0.34648(14) 0.05010(13) 0.0402(7) Uani 1 1 d . . . 
O7 O 0.8503(2) 0.28983(12) 0.04900(11) 0.0333(6) Uani 1 1 d . . . 
O8 O 0.8019(3) 0.2119(2) 0.30608(15) 0.0715(12) Uani 1 1 d . . . 
O9 O 0.9816(3) 0.24298(17) -0.03046(15) 0.0575(9) Uani 1 1 d . . . 
O10 O 0.8963(3) 0.32457(18) -0.08690(15) 0.0532(8) Uani 1 1 d . . . 
O11 O 1.0359(2) 0.19843(15) 0.09148(14) 0.0454(7) Uani 1 1 d . . . 
O12 O 1.1416(2) 0.10858(15) 0.10170(14) 0.0450(7) Uani 1 1 d . . . 
O13 O 0.9542(2) 0.09189(13) -0.01356(12) 0.0363(6) Uani 1 1 d . . . 
O14 O 1.0915(2) 0.03559(15) -0.02630(12) 0.0433(7) Uani 1 1 d . . . 
O15 O 0.7539(3) 0.18503(18) -0.03253(15) 0.0544(8) Uani 1 1 d . . . 
O16 O 0.6788(2) 0.27009(15) -0.08735(14) 0.0483(8) Uani 1 1 d . . . 
O17 O 0.6649(4) 0.4128(2) -0.0823(3) 0.114(2) Uani 1 1 d . . . 
H17B H 0.6426 0.4399 -0.0592 0.137 Uiso 1 1 d R . . 
H17C H 0.6147 0.3917 -0.1032 0.137 Uiso 1 1 d R . . 
O18 O 0.9550(2) 0.16416(19) -0.28093(14) 0.0573(9) Uani 1 1 d . . . 
O19 O 1.1592(3) -0.03549(16) 0.10461(15) 0.0597(10) Uani 1 1 d . . . 
H19 H 1.1594 -0.0697 0.0844 0.072 Uiso 1 1 d R . . 
H19B H 1.2052 -0.0295 0.1378 0.072 Uiso 1 1 d R . . 
O20 O 0.5714(9) 0.4190(6) 0.7508(12) 0.423(16) Uani 1 1 d . . . 
O21 O 0.5157(11) 0.4078(5) 0.8467(7) 0.264(8) Uani 1 1 d . . . 
C1 C 1.0162(3) 0.07313(18) -0.04692(16) 0.0320(8) Uani 1 1 d . . . 
C2 C 0.9956(3) 0.09458(19) -0.10869(17) 0.0321(8) Uani 1 1 d . . . 
C3 C 0.9110(3) 0.13464(19) -0.13196(16) 0.0335(8) Uani 1 1 d . . . 
H3 H 0.8642 0.1458 -0.1084 0.040 Uiso 1 1 calc R . . 
C4 C 0.8938(3) 0.1586(2) -0.18877(19) 0.0388(9) Uani 1 1 d . . . 
H4 H 0.8365 0.1856 -0.2029 0.047 Uiso 1 1 calc R . . 
C5 C 0.9620(3) 0.1423(2) -0.22450(18) 0.0394(9) Uani 1 1 d . . . 
C6 C 1.0472(3) 0.1002(2) -0.20282(18) 0.0467(11) Uani 1 1 d . . . 
H6 H 1.0920 0.0877 -0.2272 0.056 Uiso 1 1 calc R . . 
C7 C 1.0644(3) 0.0776(2) -0.14650(19) 0.0439(10) Uani 1 1 d . . . 
H7 H 1.1218 0.0507 -0.1325 0.053 Uiso 1 1 calc R . . 
C8 C 0.8699(3) 0.2060(3) -0.30491(19) 0.0455(10) Uani 1 1 d . . . 
C9 C 0.9714(3) -0.1243(2) 0.0344(2) 0.0432(10) Uani 1 1 d . . . 
H9 H 1.0397 -0.1374 0.0472 0.052 Uiso 1 1 calc R . . 
C10 C 1.3788(4) 0.2249(3) 0.1992(2) 0.0537(12) Uani 1 1 d . . . 
H10 H 1.4396 0.2052 0.2191 0.064 Uiso 1 1 calc R . . 
C11 C 1.2969(3) 0.1843(2) 0.1736(2) 0.0474(11) Uani 1 1 d . . . 
H11 H 1.3023 0.1371 0.1766 0.057 Uiso 1 1 calc R . . 
C12 C 1.2075(3) 0.2135(2) 0.14354(17) 0.0341(8) Uani 1 1 d . . . 
C13 C 1.1982(4) 0.2837(2) 0.1405(2) 0.0468(10) Uani 1 1 d . . . 
H13 H 1.1366 0.3035 0.1217 0.056 Uiso 1 1 calc R . . 
C14 C 1.2807(4) 0.3248(2) 0.1653(2) 0.0538(12) Uani 1 1 d . . . 
H14 H 1.2761 0.3720 0.1621 0.065 Uiso 1 1 calc R . . 
C15 C 1.1210(3) 0.1697(2) 0.10976(17) 0.0344(8) Uani 1 1 d . . . 
C16 C 0.8510(3) 0.08154(19) 0.11546(17) 0.0361(9) Uani 1 1 d . . . 
C17 C 0.7773(3) 0.06078(19) 0.15383(16) 0.0328(8) Uani 1 1 d . . . 
C18 C 0.6787(3) 0.0875(2) 0.14607(19) 0.0419(10) Uani 1 1 d . . . 
H18 H 0.6591 0.1216 0.1184 0.050 Uiso 1 1 calc R . . 
C19 C 0.6093(4) 0.0645(2) 0.1785(2) 0.0504(11) Uani 1 1 d . . . 
H19A H 0.5435 0.0833 0.1727 0.060 Uiso 1 1 calc R . . 
C20 C 0.6369(3) 0.0139(2) 0.2196(2) 0.0428(10) Uani 1 1 d . . . 
C21 C 0.7351(4) -0.0114(2) 0.2297(2) 0.0500(12) Uani 1 1 d . . . 
H21 H 0.7554 -0.0437 0.2590 0.060 Uiso 1 1 calc R . . 
C22 C 0.8048(4) 0.0112(2) 0.1962(2) 0.0469(11) Uani 1 1 d . . . 
H22 H 0.8708 -0.0073 0.2024 0.056 Uiso 1 1 calc R . . 
C23 C 0.5919(3) -0.0577(2) 0.2926(2) 0.0480(11) Uani 1 1 d . . . 
C24 C 0.7188(4) 0.2581(3) 0.3783(2) 0.0528(11) Uani 1 1 d . . . 
H24 H 0.7729 0.2889 0.3883 0.063 Uiso 1 1 calc R . . 
C25 C 0.7181(4) 0.2129(3) 0.3344(2) 0.0544(13) Uani 1 1 d . . . 
C26 C 0.6388(4) 0.1670(3) 0.3195(2) 0.0589(13) Uani 1 1 d . . . 
H26 H 0.6396 0.1360 0.2893 0.071 Uiso 1 1 calc R . . 
C27 C 0.7899(3) 0.2375(2) 0.24954(19) 0.0464(10) Uani 1 1 d . . . 
C28 C 0.7004(3) 0.2673(2) 0.21931(19) 0.0464(11) Uani 1 1 d . . . 
H28 H 0.6427 0.2711 0.2364 0.056 Uiso 1 1 calc R . . 
C29 C 0.6981(3) 0.2916(2) 0.1628(2) 0.0421(9) Uani 1 1 d . . . 
H29 H 0.6385 0.3122 0.1423 0.051 Uiso 1 1 calc R . . 
C30 C 0.7822(3) 0.28560(19) 0.13700(17) 0.0328(8) Uani 1 1 d . . . 
C31 C 0.8728(3) 0.2553(2) 0.16859(18) 0.0398(9) Uani 1 1 d . . . 
H31 H 0.9304 0.2510 0.1514 0.048 Uiso 1 1 calc R . . 
C32 C 0.8765(3) 0.2322(3) 0.22465(19) 0.0452(10) Uani 1 1 d . . . 
H32 H 0.9369 0.2131 0.2458 0.054 Uiso 1 1 calc R . . 
C33 C 0.7799(3) 0.30865(18) 0.07546(17) 0.0318(8) Uani 1 1 d . . . 
C34 C 0.9705(3) 0.2847(2) -0.07226(19) 0.0401(10) Uani 1 1 d . . . 
C35 C 1.1368(3) 0.2419(2) -0.0914(2) 0.0448(10) Uani 1 1 d . . . 
H35 H 1.1369 0.2109 -0.0612 0.054 Uiso 1 1 calc R . . 
C36 C 1.0568(3) 0.2871(2) -0.10577(18) 0.0373(9) Uani 1 1 d . . . 
C37 C 1.0577(4) 0.3332(3) -0.1507(2) 0.0523(11) Uani 1 1 d . . . 
H37 H 1.0040 0.3642 -0.1609 0.063 Uiso 1 1 calc R . . 
C38 C 0.6975(3) 0.2085(2) -0.07767(18) 0.0359(9) Uani 1 1 d . . . 
C39 C 0.6520(3) 0.1561(2) -0.12284(17) 0.0355(8) Uani 1 1 d . . . 
C40 C 0.6070(4) 0.1746(2) -0.1792(2) 0.0476(10) Uani 1 1 d . . . 
H40 H 0.5970 0.2205 -0.1887 0.057 Uiso 1 1 calc R . . 
C41 C 0.5764(4) 0.1250(3) -0.2220(2) 0.0550(12) Uani 1 1 d . . . 
H41 H 0.5458 0.1375 -0.2600 0.066 Uiso 1 1 calc R . . 
C42 C 0.6329(4) 0.0380(2) -0.1514(2) 0.0532(12) Uani 1 1 d . . . 
H42 H 0.6396 -0.0080 -0.1417 0.064 Uiso 1 1 calc R . . 
C43 C 0.6642(3) 0.0872(2) -0.10971(19) 0.0451(10) Uani 1 1 d . . . 
H43 H 0.6943 0.0740 -0.0718 0.054 Uiso 1 1 calc R . . 
C44 C 0.9798(4) 0.4402(3) 0.0118(3) 0.0651(15) Uani 1 1 d . . . 
H44 H 1.0228 0.4023 0.0161 0.078 Uiso 1 1 calc R . . 
C45 C 1.0123(4) 0.5050(2) 0.0206(3) 0.0638(15) Uani 1 1 d . . . 
H45 H 1.0802 0.5198 0.0312 0.077 Uiso 1 1 calc R . . 
C46 C 0.8442(3) 0.5016(2) -0.0041(2) 0.0403(9) Uani 1 1 d . . . 
H46 H 0.7756 0.5154 -0.0130 0.048 Uiso 1 1 calc R . . 
C47 C 0.9186(3) 0.61799(19) 0.01296(19) 0.0378(9) Uani 1 1 d . . . 
C48 C 0.9981(4) 0.6579(2) 0.0005(2) 0.0522(12) Uani 1 1 d . . . 
H48 H 1.0562 0.6376 -0.0090 0.063 Uiso 1 1 calc R . . 
C49 C 0.9901(3) 0.7283(2) 0.0022(2) 0.0519(12) Uani 1 1 d . . . 
H49 H 1.0436 0.7554 -0.0054 0.062 Uiso 1 1 calc R . . 
C50 C 0.9032(3) 0.7579(2) 0.01520(18) 0.0374(9) Uani 1 1 d . . . 
C51 C 0.8250(3) 0.7184(2) 0.0277(2) 0.0452(10) Uani 1 1 d . . . 
H51 H 0.7667 0.7391 0.0366 0.054 Uiso 1 1 calc R . . 
C52 C 0.8318(3) 0.6482(2) 0.0273(2) 0.0436(10) Uani 1 1 d . . . 
H52 H 0.7791 0.6215 0.0365 0.052 Uiso 1 1 calc R . . 
C53 C 0.8065(4) 0.8702(3) 0.0012(3) 0.0752(19) Uani 1 1 d . . . 
H53 H 0.7401 0.8546 -0.0135 0.090 Uiso 1 1 calc R . . 
C54 C 0.8367(4) 0.9358(2) 0.0125(3) 0.0702(17) Uani 1 1 d . . . 
H54 H 0.7925 0.9731 0.0073 0.084 Uiso 1 1 calc R . . 
C55 C 0.3388(10) 1.0356(5) 0.3228(4) 0.139(4) Uani 1 1 d . . . 
H55A H 0.3807 1.0630 0.3025 0.209 Uiso 1 1 calc R . . 
H55B H 0.3683 1.0352 0.3638 0.209 Uiso 1 1 calc R . . 
H55C H 0.2705 1.0544 0.3168 0.209 Uiso 1 1 calc R . . 
C56 C 0.3570(6) 0.9126(4) 0.3414(4) 0.100(2) Uani 1 1 d . . . 
H56A H 0.3136 0.9156 0.3699 0.151 Uiso 1 1 calc R . . 
H56B H 0.4280 0.9151 0.3609 0.151 Uiso 1 1 calc R . . 
H56C H 0.3448 0.8700 0.3209 0.151 Uiso 1 1 calc R . . 
C57 C 0.3069(5) 0.9574(4) 0.2431(3) 0.0837(19) Uani 1 1 d . . . 
H57 H 0.3050 0.9124 0.2303 0.100 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 
Mn1 O3 2.118(3) . ? 
Mn1 O12 2.123(3) . ? 
Mn1 O19 2.152(3) . ? 
Mn1 N4 2.248(4) . ? 
Mn1 O13 2.263(3) . ? 
Mn1 O14 2.368(3) . ? 
Mn2 O10 2.141(3) . ? 
Mn2 O17 2.156(4) . ? 
Mn2 O16 2.170(3) . ? 
Mn2 N1 2.255(4) . ? 
Mn2 O7 2.286(3) . ? 
Mn2 O6 2.393(3) . ? 
Mn3 O4 2.129(3) . ? 
Mn3 O11 2.131(3) . ? 
Mn3 O9 2.131(3) . ? 
Mn3 O15 2.138(3) . ? 
Mn3 O7 2.230(3) . ? 
Mn3 O13 2.242(3) . ? 
N1 C46 1.309(6) . ? 
N1 C44 1.380(6) . ? 
N2 C46 1.356(5) . ? 
N2 C45 1.380(6) . ? 
N2 C47 1.434(5) . ? 
N3 C9 1.342(5) 1_565 ? 
N3 C53 1.368(6) . ? 
N3 C50 1.454(5) . ? 
N4 C9 1.316(6) . ? 
N4 C54 1.353(6) 1_545 ? 
N5 C57 1.335(9) . ? 
N5 C55 1.422(10) . ? 
N5 C56 1.433(8) . ? 
O2 C57 1.230(9) . ? 
O3 C16 1.270(5) . ? 
O4 C16 1.247(5) . ? 
O5 C20 1.381(5) . ? 
O5 C23 1.409(5) . ? 
O6 C33 1.255(5) . ? 
O7 C33 1.267(5) . ? 
O8 C27 1.389(5) . ? 
O8 C25 1.397(5) . ? 
O9 C34 1.258(6) . ? 
O10 C34 1.248(6) . ? 
O11 C15 1.255(5) . ? 
O12 C15 1.252(5) . ? 
O13 C1 1.289(5) . ? 
O14 C1 1.256(5) . ? 
O15 C38 1.252(5) . ? 
O16 C38 1.244(5) . ? 
O17 H17B 0.8498 . ? 
O17 H17C 0.8500 . ? 
O18 C5 1.368(5) . ? 
O18 C8 1.417(5) . ? 
O19 H19 0.8202 . ? 
O19 H19B 0.8927 . ? 
C1 C2 1.472(6) . ? 
C2 C3 1.387(5) . ? 
C2 C7 1.424(6) . ? 
C3 C4 1.380(6) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.379(6) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.408(6) . ? 
C6 C7 1.361(6) . ? 
C6 H6 0.9300 . ? 
C7 H7 0.9300 . ? 
C8 C10 1.362(7) 4_454 ? 
C8 C14 1.384(7) 4_454 ? 
C9 N3 1.342(5) 1_545 ? 
C9 H9 0.9300 . ? 
C10 C8 1.362(7) 4 ? 
C10 C11 1.382(6) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.375(6) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.384(6) . ? 
C12 C15 1.520(5) . ? 
C13 C14 1.387(7) . ? 
C13 H13 0.9300 . ? 
C14 C8 1.384(7) 4 ? 
C14 H14 0.9300 . ? 
C16 C17 1.503(5) . ? 
C17 C22 1.383(6) . ? 
C17 C18 1.383(6) . ? 
C18 C19 1.375(6) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.378(6) . ? 
C19 H19A 0.9300 . ? 
C20 C21 1.368(6) . ? 
C21 C22 1.392(6) . ? 
C21 H21 0.9300 . ? 
C22 H22 0.9300 . ? 
C23 C42 1.366(8) 2 ? 
C23 C41 1.367(7) 2 ? 
C24 C25 1.351(8) . ? 
C24 C35 1.405(6) 4_455 ? 
C24 H24 0.9300 . ? 
C25 C26 1.375(8) . ? 
C26 C37 1.388(7) 4_455 ? 
C26 H26 0.9300 . ? 
C27 C28 1.383(6) . ? 
C27 C32 1.386(6) . ? 
C28 C29 1.395(6) . ? 
C28 H28 0.9300 . ? 
C29 C30 1.369(6) . ? 
C29 H29 0.9300 . ? 
C30 C31 1.409(6) . ? 
C30 C33 1.498(6) . ? 
C31 C32 1.374(6) . ? 
C31 H31 0.9300 . ? 
C32 H32 0.9300 . ? 
C34 C36 1.505(5) . ? 
C35 C36 1.370(6) . ? 
C35 C24 1.405(6) 4_554 ? 
C35 H35 0.9300 . ? 
C36 C37 1.384(6) . ? 
C37 C26 1.388(7) 4_554 ? 
C37 H37 0.9300 . ? 
C38 C39 1.509(6) . ? 
C39 C40 1.380(6) . ? 
C39 C43 1.388(6) . ? 
C40 C41 1.395(7) . ? 
C40 H40 0.9300 . ? 
C41 C23 1.367(7) 2_554 ? 
C41 H41 0.9300 . ? 
C42 C23 1.366(8) 2_554 ? 
C42 C43 1.375(7) . ? 
C42 H42 0.9300 . ? 
C43 H43 0.9300 . ? 
C44 C45 1.343(7) . ? 
C44 H44 0.9300 . ? 
C45 H45 0.9300 . ? 
C46 H46 0.9300 . ? 
C47 C48 1.386(6) . ? 
C47 C52 1.390(6) . ? 
C48 C49 1.385(6) . ? 
C48 H48 0.9300 . ? 
C49 C50 1.374(6) . ? 
C49 H49 0.9300 . ? 
C50 C51 1.369(6) . ? 
C51 C52 1.380(6) . ? 
C51 H51 0.9300 . ? 
C52 H52 0.9300 . ? 
C53 C54 1.358(7) . ? 
C53 H53 0.9300 . ? 
C54 N4 1.353(6) 1_565 ? 
C54 H54 0.9300 . ? 
C55 H55A 0.9600 . ? 
C55 H55B 0.9600 . ? 
C55 H55C 0.9600 . ? 
C56 H56A 0.9600 . ? 
C56 H56B 0.9600 . ? 
C56 H56C 0.9600 . ? 
C57 H57 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 
O3 Mn1 O12 91.91(13) . . ? 
O3 Mn1 O19 109.88(14) . . ? 
O12 Mn1 O19 83.06(13) . . ? 
O3 Mn1 N4 89.27(14) . . ? 
O12 Mn1 N4 172.25(13) . . ? 
O19 Mn1 N4 89.34(14) . . ? 
O3 Mn1 O13 99.46(12) . . ? 
O12 Mn1 O13 97.26(12) . . ? 
O19 Mn1 O13 150.65(13) . . ? 
N4 Mn1 O13 90.09(13) . . ? 
O3 Mn1 O14 155.93(11) . . ? 
O12 Mn1 O14 92.77(12) . . ? 
O19 Mn1 O14 94.13(13) . . ? 
N4 Mn1 O14 89.26(13) . . ? 
O13 Mn1 O14 56.52(10) . . ? 
O10 Mn2 O17 110.7(2) . . ? 
O10 Mn2 O16 90.72(14) . . ? 
O17 Mn2 O16 80.95(15) . . ? 
O10 Mn2 N1 85.64(14) . . ? 
O17 Mn2 N1 86.83(16) . . ? 
O16 Mn2 N1 165.11(13) . . ? 
O10 Mn2 O7 100.63(12) . . ? 
O17 Mn2 O7 148.0(2) . . ? 
O16 Mn2 O7 105.33(12) . . ? 
N1 Mn2 O7 89.54(12) . . ? 
O10 Mn2 O6 155.84(12) . . ? 
O17 Mn2 O6 92.5(2) . . ? 
O16 Mn2 O6 99.53(12) . . ? 
N1 Mn2 O6 89.43(13) . . ? 
O7 Mn2 O6 55.63(10) . . ? 
O4 Mn3 O11 94.20(13) . . ? 
O4 Mn3 O9 177.04(14) . . ? 
O11 Mn3 O9 86.61(15) . . ? 
O4 Mn3 O15 82.08(14) . . ? 
O11 Mn3 O15 170.78(13) . . ? 
O9 Mn3 O15 97.53(15) . . ? 
O4 Mn3 O7 98.72(11) . . ? 
O11 Mn3 O7 88.51(11) . . ? 
O9 Mn3 O7 84.14(12) . . ? 
O15 Mn3 O7 83.75(12) . . ? 
O4 Mn3 O13 89.80(12) . . ? 
O11 Mn3 O13 95.48(11) . . ? 
O9 Mn3 O13 87.30(12) . . ? 
O15 Mn3 O13 92.94(12) . . ? 
O7 Mn3 O13 170.33(10) . . ? 
C46 N1 C44 104.8(4) . . ? 
C46 N1 Mn2 129.3(3) . . ? 
C44 N1 Mn2 125.3(3) . . ? 
C46 N2 C45 106.0(3) . . ? 
C46 N2 C47 126.1(4) . . ? 
C45 N2 C47 127.8(4) . . ? 
C9 N3 C53 106.4(4) 1_565 . ? 
C9 N3 C50 125.7(4) 1_565 . ? 
C53 N3 C50 127.8(4) . . ? 
C9 N4 C54 104.6(4) . 1_545 ? 
C9 N4 Mn1 126.4(3) . . ? 
C54 N4 Mn1 128.7(3) 1_545 . ? 
C57 N5 C55 119.3(7) . . ? 
C57 N5 C56 122.1(6) . . ? 
C55 N5 C56 118.6(7) . . ? 
C16 O3 Mn1 129.8(3) . . ? 
C16 O4 Mn3 133.0(3) . . ? 
C20 O5 C23 116.2(3) . . ? 
C33 O6 Mn2 89.8(2) . . ? 
C33 O7 Mn3 132.2(2) . . ? 
C33 O7 Mn2 94.5(2) . . ? 
Mn3 O7 Mn2 107.08(11) . . ? 
C27 O8 C25 119.3(4) . . ? 
C34 O9 Mn3 143.8(3) . . ? 
C34 O10 Mn2 124.8(3) . . ? 
C15 O11 Mn3 140.0(3) . . ? 
C15 O12 Mn1 126.9(3) . . ? 
C1 O13 Mn3 139.9(2) . . ? 
C1 O13 Mn1 94.1(2) . . ? 
Mn3 O13 Mn1 104.73(12) . . ? 
C1 O14 Mn1 90.2(2) . . ? 
C38 O15 Mn3 147.1(3) . . ? 
C38 O16 Mn2 118.1(3) . . ? 
Mn2 O17 H17B 112.1 . . ? 
Mn2 O17 H17C 112.3 . . ? 
H17B O17 H17C 109.8 . . ? 
C5 O18 C8 117.3(3) . . ? 
Mn1 O19 H19 109.6 . . ? 
Mn1 O19 H19B 128.6 . . ? 
H19 O19 H19B 121.8 . . ? 
O14 C1 O13 119.2(3) . . ? 
O14 C1 C2 121.5(3) . . ? 
O13 C1 C2 119.3(3) . . ? 
C3 C2 C7 117.1(4) . . ? 
C3 C2 C1 121.6(3) . . ? 
C7 C2 C1 121.3(3) . . ? 
C4 C3 C2 122.4(3) . . ? 
C4 C3 H3 118.8 . . ? 
C2 C3 H3 118.8 . . ? 
C5 C4 C3 119.7(4) . . ? 
C5 C4 H4 120.1 . . ? 
C3 C4 H4 120.1 . . ? 
O18 C5 C4 125.3(4) . . ? 
O18 C5 C6 115.3(4) . . ? 
C4 C5 C6 119.4(4) . . ? 
C7 C6 C5 120.5(4) . . ? 
C7 C6 H6 119.8 . . ? 
C5 C6 H6 119.8 . . ? 
C6 C7 C2 120.9(4) . . ? 
C6 C7 H7 119.5 . . ? 
C2 C7 H7 119.5 . . ? 
C10 C8 C14 121.5(4) 4_454 4_454 ? 
C10 C8 O18 119.8(4) 4_454 . ? 
C14 C8 O18 118.6(4) 4_454 . ? 
N4 C9 N3 112.5(4) . 1_545 ? 
N4 C9 H9 123.8 . . ? 
N3 C9 H9 123.8 1_545 . ? 
C8 C10 C11 119.5(4) 4 . ? 
C8 C10 H10 120.2 4 . ? 
C11 C10 H10 120.2 . . ? 
C12 C11 C10 120.2(4) . . ? 
C12 C11 H11 119.9 . . ? 
C10 C11 H11 119.9 . . ? 
C11 C12 C13 119.9(4) . . ? 
C11 C12 C15 120.9(4) . . ? 
C13 C12 C15 119.0(4) . . ? 
C12 C13 C14 120.1(4) . . ? 
C12 C13 H13 119.9 . . ? 
C14 C13 H13 119.9 . . ? 
C8 C14 C13 118.6(4) 4 . ? 
C8 C14 H14 120.7 4 . ? 
C13 C14 H14 120.7 . . ? 
O12 C15 O11 125.8(4) . . ? 
O12 C15 C12 117.0(3) . . ? 
O11 C15 C12 117.1(3) . . ? 
O4 C16 O3 125.3(4) . . ? 
O4 C16 C17 117.5(4) . . ? 
O3 C16 C17 117.2(3) . . ? 
C22 C17 C18 118.0(3) . . ? 
C22 C17 C16 120.3(4) . . ? 
C18 C17 C16 121.6(3) . . ? 
C19 C18 C17 121.2(4) . . ? 
C19 C18 H18 119.4 . . ? 
C17 C18 H18 119.4 . . ? 
C18 C19 C20 120.3(4) . . ? 
C18 C19 H19A 119.9 . . ? 
C20 C19 H19A 119.9 . . ? 
C21 C20 C19 119.6(4) . . ? 
C21 C20 O5 123.7(4) . . ? 
C19 C20 O5 116.7(4) . . ? 
C20 C21 C22 119.9(4) . . ? 
C20 C21 H21 120.0 . . ? 
C22 C21 H21 120.0 . . ? 
C17 C22 C21 120.9(4) . . ? 
C17 C22 H22 119.5 . . ? 
C21 C22 H22 119.5 . . ? 
C42 C23 C41 121.5(4) 2 2 ? 
C42 C23 O5 118.7(4) 2 . ? 
C41 C23 O5 119.8(5) 2 . ? 
C25 C24 C35 119.2(5) . 4_455 ? 
C25 C24 H24 120.4 . . ? 
C35 C24 H24 120.4 4_455 . ? 
C24 C25 C26 120.8(4) . . ? 
C24 C25 O8 118.6(5) . . ? 
C26 C25 O8 120.5(5) . . ? 
C25 C26 C37 120.1(5) . 4_455 ? 
C25 C26 H26 120.0 . . ? 
C37 C26 H26 120.0 4_455 . ? 
C28 C27 C32 120.9(4) . . ? 
C28 C27 O8 124.2(4) . . ? 
C32 C27 O8 114.8(4) . . ? 
C27 C28 C29 118.9(4) . . ? 
C27 C28 H28 120.6 . . ? 
C29 C28 H28 120.6 . . ? 
C30 C29 C28 121.1(4) . . ? 
C30 C29 H29 119.5 . . ? 
C28 C29 H29 119.5 . . ? 
C29 C30 C31 119.2(4) . . ? 
C29 C30 C33 121.9(4) . . ? 
C31 C30 C33 118.8(3) . . ? 
C32 C31 C30 120.2(3) . . ? 
C32 C31 H31 119.9 . . ? 
C30 C31 H31 119.9 . . ? 
C31 C32 C27 119.7(4) . . ? 
C31 C32 H32 120.2 . . ? 
C27 C32 H32 120.2 . . ? 
O6 C33 O7 120.1(4) . . ? 
O6 C33 C30 120.0(3) . . ? 
O7 C33 C30 119.9(3) . . ? 
O10 C34 O9 125.8(4) . . ? 
O10 C34 C36 118.3(4) . . ? 
O9 C34 C36 115.9(4) . . ? 
C36 C35 C24 120.8(4) . 4_554 ? 
C36 C35 H35 119.6 . . ? 
C24 C35 H35 119.6 4_554 . ? 
C35 C36 C37 119.1(4) . . ? 
C35 C36 C34 118.8(4) . . ? 
C37 C36 C34 122.2(4) . . ? 
C36 C37 C26 119.9(5) . 4_554 ? 
C36 C37 H37 120.0 . . ? 
C26 C37 H37 120.0 4_554 . ? 
O16 C38 O15 125.0(4) . . ? 
O16 C38 C39 119.8(4) . . ? 
O15 C38 C39 115.1(4) . . ? 
C40 C39 C43 118.4(4) . . ? 
C40 C39 C38 121.5(4) . . ? 
C43 C39 C38 119.8(4) . . ? 
C39 C40 C41 120.5(4) . . ? 
C39 C40 H40 119.8 . . ? 
C41 C40 H40 119.8 . . ? 
C23 C41 C40 119.1(5) 2_554 . ? 
C23 C41 H41 120.4 2_554 . ? 
C40 C41 H41 120.4 . . ? 
C23 C42 C43 118.9(4) 2_554 . ? 
C23 C42 H42 120.5 2_554 . ? 
C43 C42 H42 120.5 . . ? 
C42 C43 C39 121.5(4) . . ? 
C42 C43 H43 119.3 . . ? 
C39 C43 H43 119.3 . . ? 
C45 C44 N1 110.5(4) . . ? 
C45 C44 H44 124.7 . . ? 
N1 C44 H44 124.7 . . ? 
C44 C45 N2 106.3(4) . . ? 
C44 C45 H45 126.9 . . ? 
N2 C45 H45 126.9 . . ? 
N1 C46 N2 112.3(4) . . ? 
N1 C46 H46 123.8 . . ? 
N2 C46 H46 123.8 . . ? 
C48 C47 C52 120.4(4) . . ? 
C48 C47 N2 120.3(4) . . ? 
C52 C47 N2 119.4(3) . . ? 
C49 C48 C47 119.4(4) . . ? 
C49 C48 H48 120.3 . . ? 
C47 C48 H48 120.3 . . ? 
C50 C49 C48 120.0(4) . . ? 
C50 C49 H49 120.0 . . ? 
C48 C49 H49 120.0 . . ? 
C51 C50 C49 120.5(4) . . ? 
C51 C50 N3 119.5(4) . . ? 
C49 C50 N3 120.0(4) . . ? 
C50 C51 C52 120.7(4) . . ? 
C50 C51 H51 119.7 . . ? 
C52 C51 H51 119.7 . . ? 
C51 C52 C47 119.0(4) . . ? 
C51 C52 H52 120.5 . . ? 
C47 C52 H52 120.5 . . ? 
C54 C53 N3 105.7(4) . . ? 
C54 C53 H53 127.2 . . ? 
N3 C53 H53 127.2 . . ? 
N4 C54 C53 110.9(4) 1_565 . ? 
N4 C54 H54 124.6 1_565 . ? 
C53 C54 H54 124.6 . . ? 
N5 C55 H55A 109.5 . . ? 
N5 C55 H55B 109.5 . . ? 
H55A C55 H55B 109.5 . . ? 
N5 C55 H55C 109.5 . . ? 
H55A C55 H55C 109.5 . . ? 
H55B C55 H55C 109.5 . . ? 
N5 C56 H56A 109.5 . . ? 
N5 C56 H56B 109.5 . . ? 
H56A C56 H56B 109.5 . . ? 
N5 C56 H56C 109.5 . . ? 
H56A C56 H56C 109.5 . . ? 
H56B C56 H56C 109.5 . . ? 
O2 C57 N5 126.4(7) . . ? 
O2 C57 H57 116.8 . . ? 
N5 C57 H57 116.8 . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O10 Mn2 N1 C46 127.6(4) . . . . ? 
O17 Mn2 N1 C46 16.5(4) . . . . ? 
O16 Mn2 N1 C46 51.3(7) . . . . ? 
O7 Mn2 N1 C46 -131.7(4) . . . . ? 
O6 Mn2 N1 C46 -76.1(4) . . . . ? 
O10 Mn2 N1 C44 -42.8(4) . . . . ? 
O17 Mn2 N1 C44 -153.9(5) . . . . ? 
O16 Mn2 N1 C44 -119.1(6) . . . . ? 
O7 Mn2 N1 C44 57.9(4) . . . . ? 
O6 Mn2 N1 C44 113.5(4) . . . . ? 
O3 Mn1 N4 C9 -119.6(4) . . . . ? 
O12 Mn1 N4 C9 -20.8(13) . . . . ? 
O19 Mn1 N4 C9 -9.7(4) . . . . ? 
O13 Mn1 N4 C9 140.9(4) . . . . ? 
O14 Mn1 N4 C9 84.4(4) . . . . ? 
O3 Mn1 N4 C54 53.4(5) . . . 1_545 ? 
O12 Mn1 N4 C54 152.2(9) . . . 1_545 ? 
O19 Mn1 N4 C54 163.3(5) . . . 1_545 ? 
O13 Mn1 N4 C54 -46.0(5) . . . 1_545 ? 
O14 Mn1 N4 C54 -102.5(5) . . . 1_545 ? 
O12 Mn1 O3 C16 106.4(3) . . . . ? 
O19 Mn1 O3 C16 -170.3(3) . . . . ? 
N4 Mn1 O3 C16 -81.3(3) . . . . ? 
O13 Mn1 O3 C16 8.7(4) . . . . ? 
O14 Mn1 O3 C16 5.3(5) . . . . ? 
O11 Mn3 O4 C16 -37.1(4) . . . . ? 
O9 Mn3 O4 C16 69(3) . . . . ? 
O15 Mn3 O4 C16 151.4(4) . . . . ? 
O7 Mn3 O4 C16 -126.2(4) . . . . ? 
O13 Mn3 O4 C16 58.4(4) . . . . ? 
O10 Mn2 O6 C33 -12.7(4) . . . . ? 
O17 Mn2 O6 C33 -177.5(2) . . . . ? 
O16 Mn2 O6 C33 101.2(2) . . . . ? 
N1 Mn2 O6 C33 -90.7(2) . . . . ? 
O7 Mn2 O6 C33 -0.9(2) . . . . ? 
O4 Mn3 O7 C33 -13.5(4) . . . . ? 
O11 Mn3 O7 C33 -107.5(4) . . . . ? 
O9 Mn3 O7 C33 165.7(4) . . . . ? 
O15 Mn3 O7 C33 67.5(4) . . . . ? 
O13 Mn3 O7 C33 137.9(6) . . . . ? 
O4 Mn3 O7 Mn2 -126.35(12) . . . . ? 
O11 Mn3 O7 Mn2 139.63(13) . . . . ? 
O9 Mn3 O7 Mn2 52.88(14) . . . . ? 
O15 Mn3 O7 Mn2 -45.38(13) . . . . ? 
O13 Mn3 O7 Mn2 25.0(7) . . . . ? 
O10 Mn2 O7 C33 176.0(2) . . . . ? 
O17 Mn2 O7 C33 7.3(4) . . . . ? 
O16 Mn2 O7 C33 -90.3(2) . . . . ? 
N1 Mn2 O7 C33 90.5(2) . . . . ? 
O6 Mn2 O7 C33 0.9(2) . . . . ? 
O10 Mn2 O7 Mn3 -47.23(14) . . . . ? 
O17 Mn2 O7 Mn3 144.0(2) . . . . ? 
O16 Mn2 O7 Mn3 46.48(14) . . . . ? 
N1 Mn2 O7 Mn3 -132.71(14) . . . . ? 
O6 Mn2 O7 Mn3 137.67(15) . . . . ? 
O4 Mn3 O9 C34 107(3) . . . . ? 
O11 Mn3 O9 C34 -147.4(5) . . . . ? 
O15 Mn3 O9 C34 24.4(5) . . . . ? 
O7 Mn3 O9 C34 -58.5(5) . . . . ? 
O13 Mn3 O9 C34 117.0(5) . . . . ? 
O17 Mn2 O10 C34 -177.1(3) . . . . ? 
O16 Mn2 O10 C34 -96.5(4) . . . . ? 
N1 Mn2 O10 C34 98.0(4) . . . . ? 
O7 Mn2 O10 C34 9.3(4) . . . . ? 
O6 Mn2 O10 C34 19.2(5) . . . . ? 
O4 Mn3 O11 C15 90.6(5) . . . . ? 
O9 Mn3 O11 C15 -86.5(5) . . . . ? 
O15 Mn3 O11 C15 156.4(7) . . . . ? 
O7 Mn3 O11 C15 -170.7(4) . . . . ? 
O13 Mn3 O11 C15 0.4(5) . . . . ? 
O3 Mn1 O12 C15 -53.0(3) . . . . ? 
O19 Mn1 O12 C15 -162.8(4) . . . . ? 
N4 Mn1 O12 C15 -151.6(9) . . . . ? 
O13 Mn1 O12 C15 46.8(3) . . . . ? 
O14 Mn1 O12 C15 103.4(3) . . . . ? 
O4 Mn3 O13 C1 -171.0(4) . . . . ? 
O11 Mn3 O13 C1 -76.8(4) . . . . ? 
O9 Mn3 O13 C1 9.5(4) . . . . ? 
O15 Mn3 O13 C1 106.9(4) . . . . ? 
O7 Mn3 O13 C1 37.2(9) . . . . ? 
O4 Mn3 O13 Mn1 -55.81(13) . . . . ? 
O11 Mn3 O13 Mn1 38.39(13) . . . . ? 
O9 Mn3 O13 Mn1 124.72(14) . . . . ? 
O15 Mn3 O13 Mn1 -137.87(13) . . . . ? 
O7 Mn3 O13 Mn1 152.4(6) . . . . ? 
O3 Mn1 O13 C1 -176.9(2) . . . . ? 
O12 Mn1 O13 C1 89.9(2) . . . . ? 
O19 Mn1 O13 C1 1.1(4) . . . . ? 
N4 Mn1 O13 C1 -87.7(2) . . . . ? 
O14 Mn1 O13 C1 1.4(2) . . . . ? 
O3 Mn1 O13 Mn3 38.80(14) . . . . ? 
O12 Mn1 O13 Mn3 -54.37(13) . . . . ? 
O19 Mn1 O13 Mn3 -143.1(2) . . . . ? 
N4 Mn1 O13 Mn3 128.07(14) . . . . ? 
O14 Mn1 O13 Mn3 -142.88(16) . . . . ? 
O3 Mn1 O14 C1 2.6(4) . . . . ? 
O12 Mn1 O14 C1 -98.3(2) . . . . ? 
O19 Mn1 O14 C1 178.5(2) . . . . ? 
N4 Mn1 O14 C1 89.2(2) . . . . ? 
O13 Mn1 O14 C1 -1.4(2) . . . . ? 
O4 Mn3 O15 C38 169.1(6) . . . . ? 
O11 Mn3 O15 C38 102.4(10) . . . . ? 
O9 Mn3 O15 C38 -13.9(6) . . . . ? 
O7 Mn3 O15 C38 69.4(5) . . . . ? 
O13 Mn3 O15 C38 -101.5(5) . . . . ? 
O10 Mn2 O16 C38 75.6(3) . . . . ? 
O17 Mn2 O16 C38 -173.5(4) . . . . ? 
N1 Mn2 O16 C38 151.3(5) . . . . ? 
O7 Mn2 O16 C38 -25.6(3) . . . . ? 
O6 Mn2 O16 C38 -82.4(3) . . . . ? 
Mn1 O14 C1 O13 2.4(3) . . . . ? 
Mn1 O14 C1 C2 -175.9(3) . . . . ? 
Mn3 O13 C1 O14 116.2(4) . . . . ? 
Mn1 O13 C1 O14 -2.5(4) . . . . ? 
Mn3 O13 C1 C2 -65.5(5) . . . . ? 
Mn1 O13 C1 C2 175.8(3) . . . . ? 
O14 C1 C2 C3 178.4(4) . . . . ? 
O13 C1 C2 C3 0.1(6) . . . . ? 
O14 C1 C2 C7 -4.5(6) . . . . ? 
O13 C1 C2 C7 177.2(4) . . . . ? 
C7 C2 C3 C4 -1.2(6) . . . . ? 
C1 C2 C3 C4 176.0(4) . . . . ? 
C2 C3 C4 C5 0.4(6) . . . . ? 
C8 O18 C5 C4 -1.1(7) . . . . ? 
C8 O18 C5 C6 179.2(4) . . . . ? 
C3 C4 C5 O18 -178.3(4) . . . . ? 
C3 C4 C5 C6 1.4(7) . . . . ? 
O18 C5 C6 C7 177.4(5) . . . . ? 
C4 C5 C6 C7 -2.4(7) . . . . ? 
C5 C6 C7 C2 1.5(8) . . . . ? 
C3 C2 C7 C6 0.2(7) . . . . ? 
C1 C2 C7 C6 -177.0(4) . . . . ? 
C5 O18 C8 C10 92.1(5) . . . 4_454 ? 
C5 O18 C8 C14 -91.1(5) . . . 4_454 ? 
C54 N4 C9 N3 0.9(6) 1_545 . . 1_545 ? 
Mn1 N4 C9 N3 175.3(3) . . . 1_545 ? 
C8 C10 C11 C12 0.8(7) 4 . . . ? 
C10 C11 C12 C13 -2.0(7) . . . . ? 
C10 C11 C12 C15 173.5(4) . . . . ? 
C11 C12 C13 C14 3.0(7) . . . . ? 
C15 C12 C13 C14 -172.7(4) . . . . ? 
C12 C13 C14 C8 -2.7(7) . . . 4 ? 
Mn1 O12 C15 O11 -8.2(6) . . . . ? 
Mn1 O12 C15 C12 173.3(3) . . . . ? 
Mn3 O11 C15 O12 -22.4(7) . . . . ? 
Mn3 O11 C15 C12 156.1(3) . . . . ? 
C11 C12 C15 O12 -12.5(6) . . . . ? 
C13 C12 C15 O12 163.1(4) . . . . ? 
C11 C12 C15 O11 168.8(4) . . . . ? 
C13 C12 C15 O11 -15.6(6) . . . . ? 
Mn3 O4 C16 O3 -13.2(6) . . . . ? 
Mn3 O4 C16 C17 166.5(3) . . . . ? 
Mn1 O3 C16 O4 -29.1(6) . . . . ? 
Mn1 O3 C16 C17 151.2(3) . . . . ? 
O4 C16 C17 C22 -180.0(4) . . . . ? 
O3 C16 C17 C22 -0.2(6) . . . . ? 
O4 C16 C17 C18 3.6(6) . . . . ? 
O3 C16 C17 C18 -176.7(4) . . . . ? 
C22 C17 C18 C19 -1.4(7) . . . . ? 
C16 C17 C18 C19 175.2(4) . . . . ? 
C17 C18 C19 C20 -0.2(8) . . . . ? 
C18 C19 C20 C21 2.8(8) . . . . ? 
C18 C19 C20 O5 -179.0(5) . . . . ? 
C23 O5 C20 C21 -0.4(7) . . . . ? 
C23 O5 C20 C19 -178.6(5) . . . . ? 
C19 C20 C21 C22 -3.7(8) . . . . ? 
O5 C20 C21 C22 178.1(5) . . . . ? 
C18 C17 C22 C21 0.4(7) . . . . ? 
C16 C17 C22 C21 -176.2(4) . . . . ? 
C20 C21 C22 C17 2.2(8) . . . . ? 
C20 O5 C23 C42 89.8(5) . . . 2 ? 
C20 O5 C23 C41 -92.2(5) . . . 2 ? 
C35 C24 C25 C26 -0.3(7) 4_455 . . . ? 
C35 C24 C25 O8 -177.7(4) 4_455 . . . ? 
C27 O8 C25 C24 -107.4(6) . . . . ? 
C27 O8 C25 C26 75.2(7) . . . . ? 
C24 C25 C26 C37 0.4(8) . . . 4_455 ? 
O8 C25 C26 C37 177.7(5) . . . 4_455 ? 
C25 O8 C27 C28 3.0(8) . . . . ? 
C25 O8 C27 C32 -178.1(5) . . . . ? 
C32 C27 C28 C29 0.6(8) . . . . ? 
O8 C27 C28 C29 179.5(5) . . . . ? 
C27 C28 C29 C30 0.8(7) . . . . ? 
C28 C29 C30 C31 -1.0(7) . . . . ? 
C28 C29 C30 C33 177.4(4) . . . . ? 
C29 C30 C31 C32 -0.1(6) . . . . ? 
C33 C30 C31 C32 -178.5(4) . . . . ? 
C30 C31 C32 C27 1.4(7) . . . . ? 
C28 C27 C32 C31 -1.6(8) . . . . ? 
O8 C27 C32 C31 179.4(4) . . . . ? 
Mn2 O6 C33 O7 1.6(3) . . . . ? 
Mn2 O6 C33 C30 -178.3(3) . . . . ? 
Mn3 O7 C33 O6 -119.6(3) . . . . ? 
Mn2 O7 C33 O6 -1.6(4) . . . . ? 
Mn3 O7 C33 C30 60.3(5) . . . . ? 
Mn2 O7 C33 C30 178.3(3) . . . . ? 
C29 C30 C33 O6 14.6(6) . . . . ? 
C31 C30 C33 O6 -167.1(4) . . . . ? 
C29 C30 C33 O7 -165.3(4) . . . . ? 
C31 C30 C33 O7 13.0(5) . . . . ? 
Mn2 O10 C34 O9 10.6(6) . . . . ? 
Mn2 O10 C34 C36 -167.5(3) . . . . ? 
Mn3 O9 C34 O10 22.2(8) . . . . ? 
Mn3 O9 C34 C36 -159.7(4) . . . . ? 
C24 C35 C36 C37 -0.2(7) 4_554 . . . ? 
C24 C35 C36 C34 179.5(4) 4_554 . . . ? 
O10 C34 C36 C35 -177.8(4) . . . . ? 
O9 C34 C36 C35 3.9(6) . . . . ? 
O10 C34 C36 C37 1.9(6) . . . . ? 
O9 C34 C36 C37 -176.4(4) . . . . ? 
C35 C36 C37 C26 0.1(7) . . . 4_554 ? 
C34 C36 C37 C26 -179.6(4) . . . 4_554 ? 
Mn2 O16 C38 O15 18.0(5) . . . . ? 
Mn2 O16 C38 C39 -160.9(3) . . . . ? 
Mn3 O15 C38 O16 -53.9(7) . . . . ? 
Mn3 O15 C38 C39 125.1(5) . . . . ? 
O16 C38 C39 C40 12.9(6) . . . . ? 
O15 C38 C39 C40 -166.1(4) . . . . ? 
O16 C38 C39 C43 -173.6(4) . . . . ? 
O15 C38 C39 C43 7.4(5) . . . . ? 
C43 C39 C40 C41 -1.1(7) . . . . ? 
C38 C39 C40 C41 172.5(4) . . . . ? 
C39 C40 C41 C23 -0.2(7) . . . 2_554 ? 
C23 C42 C43 C39 2.1(7) 2_554 . . . ? 
C40 C39 C43 C42 0.2(7) . . . . ? 
C38 C39 C43 C42 -173.5(4) . . . . ? 
C46 N1 C44 C45 -1.2(7) . . . . ? 
Mn2 N1 C44 C45 171.1(4) . . . . ? 
N1 C44 C45 N2 1.0(7) . . . . ? 
C46 N2 C45 C44 -0.4(6) . . . . ? 
C47 N2 C45 C44 -178.4(5) . . . . ? 
C44 N1 C46 N2 0.9(6) . . . . ? 
Mn2 N1 C46 N2 -171.0(3) . . . . ? 
C45 N2 C46 N1 -0.3(5) . . . . ? 
C47 N2 C46 N1 177.7(4) . . . . ? 
C46 N2 C47 C48 -148.7(5) . . . . ? 
C45 N2 C47 C48 28.9(7) . . . . ? 
C46 N2 C47 C52 30.7(6) . . . . ? 
C45 N2 C47 C52 -151.8(5) . . . . ? 
C52 C47 C48 C49 -0.2(8) . . . . ? 
N2 C47 C48 C49 179.1(5) . . . . ? 
C47 C48 C49 C50 -1.2(8) . . . . ? 
C48 C49 C50 C51 1.4(8) . . . . ? 
C48 C49 C50 N3 -178.9(5) . . . . ? 
C9 N3 C50 C51 143.5(5) 1_565 . . . ? 
C53 N3 C50 C51 -33.1(8) . . . . ? 
C9 N3 C50 C49 -36.2(7) 1_565 . . . ? 
C53 N3 C50 C49 147.2(6) . . . . ? 
C49 C50 C51 C52 -0.3(7) . . . . ? 
N3 C50 C51 C52 -180.0(4) . . . . ? 
C50 C51 C52 C47 -1.1(7) . . . . ? 
C48 C47 C52 C51 1.3(7) . . . . ? 
N2 C47 C52 C51 -178.0(4) . . . . ? 
C9 N3 C53 C54 -0.8(7) 1_565 . . . ? 
C50 N3 C53 C54 176.4(5) . . . . ? 
N3 C53 C54 N4 1.4(8) . . . 1_565 ? 
C55 N5 C57 O2 -0.2(12) . . . . ? 
C56 N5 C57 O2 178.5(7) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.920 
_refine_diff_density_min   -0.463 
_refine_diff_density_rms    0.058 
 
#===END 

data_4 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C64 H44 Mn2 N8 O10' 
_chemical_formula_weight          1194.95 
 
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' 
 'Mn'  'Mn'   0.3368   0.7283 
 '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
_symmetry_space_group_name_Hall   '-P 1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    13.600(12) 
_cell_length_b                    16.319(14) 
_cell_length_c                    16.769(14) 
_cell_angle_alpha                 79.265(12) 
_cell_angle_beta                  80.064(12) 
_cell_angle_gamma                 72.401(12) 
_cell_volume                      3458(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used    1883
_cell_measurement_theta_min        2.37
_cell_measurement_theta_max       21.33 
 
_exptl_crystal_description        Block 
_exptl_crystal_colour             yellow  
_exptl_crystal_size_max           0.22 
_exptl_crystal_size_mid           0.21 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.147 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1228 
_exptl_absorpt_coefficient_mu     0.421 
_exptl_absorpt_correction_type    multi-scan  
_exptl_absorpt_correction_T_min   0.9130 
_exptl_absorpt_correction_T_max   0.9205 
_exptl_absorpt_process_details    'SADABS, (Sheldrick 2008)' 
 
_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   'Bruker ApexII'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          0
_diffrn_standards_interval_count  0
_diffrn_standards_interval_time   0
_diffrn_standards_decay_%         0
_diffrn_reflns_number             19684 
_diffrn_reflns_av_R_equivalents   0.0446 
_diffrn_reflns_av_sigmaI/netI     0.1094 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.58 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              12006 
_reflns_number_gt                 5959 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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. 
 A large amount of spatially delocalized electron density in the lattice 
 was found but acceptable refinement results could not be obtained for 
 this electron density. The solvent contribution was then modeled using 
 SQUEEZE in the Platon program.  
; 
 
_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)+(0.0130P)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     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          12006 
_refine_ls_number_parameters      757 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1164 
_refine_ls_R_factor_gt            0.0561 
_refine_ls_wR_factor_ref          0.1031 
_refine_ls_wR_factor_gt           0.0931 
_refine_ls_goodness_of_fit_ref    0.991 
_refine_ls_restrained_S_all       0.991 
_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 
Mn1 Mn 0.12442(4) 0.12986(4) 0.26809(3) 0.03289(17) Uani 1 1 d . . . 
Mn2 Mn -0.88500(4) 0.63022(4) 0.75517(3) 0.03186(17) Uani 1 1 d . . . 
N1 N -0.7967(2) -0.27038(19) 0.73889(19) 0.0398(9) Uani 1 1 d . . . 
N2 N -0.6815(2) -0.1979(2) 0.68786(19) 0.0387(8) Uani 1 1 d . . . 
N3 N -0.0967(3) -0.0251(2) 0.3223(2) 0.0424(9) Uani 1 1 d . . . 
N4 N 0.0274(2) 0.0403(2) 0.2772(2) 0.0420(9) Uani 1 1 d . . . 
N5 N 0.2237(2) 0.2183(2) 0.2601(2) 0.0456(9) Uani 1 1 d . . . 
N6 N 0.3455(2) 0.2849(2) 0.21065(19) 0.0404(9) Uani 1 1 d . . . 
N7 N 0.8902(2) 0.4797(2) -0.18744(19) 0.0390(9) Uani 1 1 d . . . 
N8 N 1.0164(2) 0.5398(2) -0.2387(2) 0.0441(9) Uani 1 1 d . . . 
O1 O -0.02497(19) 0.29432(16) 0.33981(14) 0.0414(7) Uani 1 1 d . . . 
O2 O 0.04048(19) 0.15560(16) 0.38726(14) 0.0398(7) Uani 1 1 d . . . 
O3 O -0.3192(2) 0.26451(17) 0.67664(15) 0.0577(9) Uani 1 1 d . . . 
O4 O -0.74241(19) 0.52718(16) 0.80203(15) 0.0444(7) Uani 1 1 d . . . 
O5 O -0.7558(2) 0.55401(16) 0.67008(15) 0.0456(8) Uani 1 1 d . . . 
O6 O 0.04118(19) 0.21102(17) 0.17109(15) 0.0470(8) Uani 1 1 d . . . 
O7 O -0.0341(2) 0.34797(16) 0.12427(14) 0.0426(7) Uani 1 1 d . . . 
O8 O 0.3437(2) 0.26287(16) -0.15677(15) 0.0521(8) Uani 1 1 d . . . 
O9 O 0.26605(19) 0.01458(16) 0.30908(15) 0.0449(7) Uani 1 1 d . . . 
O10 O 0.2429(2) 0.05158(17) 0.17864(15) 0.0485(8) Uani 1 1 d . . . 
C1 C -0.7062(3) 0.5142(2) 0.7289(2) 0.0328(10) Uani 1 1 d . . . 
C2 C -0.6017(3) 0.4507(2) 0.7121(2) 0.0330(10) Uani 1 1 d . . . 
C3 C -0.5651(3) 0.4305(3) 0.6346(2) 0.0465(12) Uani 1 1 d . . . 
H3 H -0.6044 0.4574 0.5919 0.056 Uiso 1 1 calc R . . 
C4 C -0.4694(3) 0.3700(3) 0.6197(2) 0.0533(13) Uani 1 1 d . . . 
H4 H -0.4447 0.3558 0.5673 0.064 Uiso 1 1 calc R . . 
C5 C -0.4125(3) 0.3317(3) 0.6829(2) 0.0425(11) Uani 1 1 d . . . 
C6 C -0.4468(3) 0.3522(2) 0.7600(2) 0.0426(11) Uani 1 1 d . . . 
H6 H -0.4063 0.3269 0.8022 0.051 Uiso 1 1 calc R . . 
C7 C -0.5433(3) 0.4117(2) 0.7742(2) 0.0433(11) Uani 1 1 d . . . 
H7 H -0.5683 0.4251 0.8268 0.052 Uiso 1 1 calc R . . 
C8 C -0.2507(3) 0.2592(3) 0.6035(2) 0.0424(11) Uani 1 1 d . . . 
C9 C -0.2340(3) 0.3325(3) 0.5528(2) 0.0463(12) Uani 1 1 d . . . 
H9 H -0.2717 0.3878 0.5640 0.056 Uiso 1 1 calc R . . 
C10 C -0.1594(3) 0.3210(2) 0.4848(2) 0.0403(11) Uani 1 1 d . . . 
H10 H -0.1483 0.3694 0.4495 0.048 Uiso 1 1 calc R . . 
C11 C -0.1014(3) 0.2392(2) 0.4686(2) 0.0324(9) Uani 1 1 d . . . 
C12 C -0.1176(3) 0.1670(2) 0.5219(2) 0.0416(11) Uani 1 1 d . . . 
H12 H -0.0778 0.1116 0.5122 0.050 Uiso 1 1 calc R . . 
C13 C -0.1938(3) 0.1774(3) 0.5903(2) 0.0450(11) Uani 1 1 d . . . 
H13 H -0.2051 0.1293 0.6259 0.054 Uiso 1 1 calc R . . 
C14 C -0.0228(3) 0.2289(3) 0.3928(2) 0.0327(9) Uani 1 1 d . . . 
C15 C 0.3004(3) 0.3121(3) 0.2824(3) 0.0590(13) Uani 1 1 d . . . 
H15 H 0.3172 0.3517 0.3072 0.071 Uiso 1 1 calc R . . 
C16 C 0.2262(3) 0.2713(3) 0.3119(3) 0.0548(13) Uani 1 1 d . . . 
H16 H 0.1829 0.2788 0.3609 0.066 Uiso 1 1 calc R . . 
C17 C 0.2975(3) 0.2267(3) 0.1988(3) 0.0489(12) Uani 1 1 d . . . 
H17 H 0.3142 0.1969 0.1539 0.059 Uiso 1 1 calc R . . 
C18 C 0.4251(3) 0.3141(2) 0.1543(2) 0.0396(10) Uani 1 1 d . . . 
C19 C 0.5004(3) 0.3362(2) 0.1836(2) 0.0412(11) Uani 1 1 d . . . 
H19 H 0.5006 0.3311 0.2397 0.049 Uiso 1 1 calc R . . 
C20 C 0.5766(3) 0.3662(2) 0.1300(2) 0.0406(10) Uani 1 1 d . . . 
H20 H 0.6260 0.3830 0.1502 0.049 Uiso 1 1 calc R . . 
C21 C 0.5786(3) 0.3709(2) 0.0453(2) 0.0398(10) Uani 1 1 d . . . 
C22 C 0.5017(3) 0.3459(3) 0.0176(3) 0.0541(12) Uani 1 1 d . . . 
H22 H 0.5027 0.3480 -0.0383 0.065 Uiso 1 1 calc R . . 
C23 C 0.4249(3) 0.3184(3) 0.0707(2) 0.0543(12) Uani 1 1 d . . . 
H23 H 0.3740 0.3030 0.0511 0.065 Uiso 1 1 calc R . . 
C24 C 0.6610(3) 0.4000(2) -0.0133(2) 0.0377(10) Uani 1 1 d . . . 
C25 C 0.7605(3) 0.3883(3) 0.0062(2) 0.0476(11) Uani 1 1 d . . . 
H25 H 0.7759 0.3633 0.0588 0.057 Uiso 1 1 calc R . . 
C26 C 0.8365(3) 0.4130(2) -0.0503(2) 0.0480(12) Uani 1 1 d . . . 
H26 H 0.9027 0.4037 -0.0365 0.058 Uiso 1 1 calc R . . 
C27 C 0.8126(3) 0.4517(2) -0.1281(2) 0.0374(10) Uani 1 1 d . . . 
C28 C 0.7151(3) 0.4649(2) -0.1493(2) 0.0425(11) Uani 1 1 d . . . 
H28 H 0.6998 0.4907 -0.2017 0.051 Uiso 1 1 calc R . . 
C29 C 0.6404(3) 0.4393(2) -0.0922(2) 0.0433(11) Uani 1 1 d . . . 
H29 H 0.5744 0.4485 -0.1065 0.052 Uiso 1 1 calc R . . 
C30 C 0.9624(3) 0.5137(3) -0.1710(3) 0.0449(11) Uani 1 1 d . . . 
H30 H 0.9725 0.5181 -0.1186 0.054 Uiso 1 1 calc R . . 
C31 C 0.9770(3) 0.5213(3) -0.3016(3) 0.0483(11) Uani 1 1 d . . . 
H31 H 1.0005 0.5323 -0.3569 0.058 Uiso 1 1 calc R . . 
C32 C 0.8993(3) 0.4848(3) -0.2710(2) 0.0487(12) Uani 1 1 d . . . 
H32 H 0.8598 0.4667 -0.3006 0.058 Uiso 1 1 calc R . . 
C33 C 0.4561(3) 0.1775(3) -0.2507(2) 0.0454(11) Uani 1 1 d . . . 
H33 H 0.4142 0.2094 -0.2906 0.054 Uiso 1 1 calc R . . 
C34 C 0.4298(3) 0.1928(2) -0.1706(2) 0.0402(11) Uani 1 1 d . . . 
C35 C 0.2724(3) 0.2618(3) -0.0865(2) 0.0358(10) Uani 1 1 d . . . 
C36 C 0.2563(3) 0.1866(2) -0.0405(2) 0.0424(11) Uani 1 1 d . . . 
H36 H 0.2962 0.1325 -0.0537 0.051 Uiso 1 1 calc R . . 
C37 C 0.1796(3) 0.1933(2) 0.0259(2) 0.0357(10) Uani 1 1 d . . . 
H37 H 0.1692 0.1429 0.0581 0.043 Uiso 1 1 calc R . . 
C38 C 0.1176(3) 0.2736(2) 0.0455(2) 0.0285(9) Uani 1 1 d . . . 
C39 C 0.1347(3) 0.3474(2) -0.0033(2) 0.0360(10) Uani 1 1 d . . . 
H39 H 0.0927 0.4017 0.0078 0.043 Uiso 1 1 calc R . . 
C40 C 0.2125(3) 0.3420(2) -0.0680(2) 0.0388(10) Uani 1 1 d . . . 
H40 H 0.2246 0.3923 -0.0991 0.047 Uiso 1 1 calc R . . 
C41 C 0.0357(3) 0.2777(3) 0.1187(2) 0.0333(10) Uani 1 1 d . . . 
C42 C -0.0433(3) 0.0272(3) 0.3381(2) 0.0437(11) Uani 1 1 d . . . 
H42 H -0.0556 0.0509 0.3865 0.052 Uiso 1 1 calc R . . 
C43 C 0.0175(3) -0.0053(3) 0.2182(3) 0.0557(13) Uani 1 1 d . . . 
H43 H 0.0582 -0.0084 0.1677 0.067 Uiso 1 1 calc R . . 
C44 C -0.0590(4) -0.0445(3) 0.2440(3) 0.0613(13) Uani 1 1 d . . . 
H44 H -0.0815 -0.0775 0.2152 0.074 Uiso 1 1 calc R . . 
C45 C -0.1814(3) -0.0510(3) 0.3754(3) 0.0453(11) Uani 1 1 d . . . 
C46 C -0.1847(4) -0.0575(3) 0.4584(3) 0.0696(15) Uani 1 1 d . . . 
H46 H -0.1325 -0.0465 0.4804 0.084 Uiso 1 1 calc R . . 
C47 C -0.2669(4) -0.0808(3) 0.5096(3) 0.0761(16) Uani 1 1 d . . . 
H47 H -0.2696 -0.0845 0.5660 0.091 Uiso 1 1 calc R . . 
C48 C -0.3442(3) -0.0983(3) 0.4784(3) 0.0463(11) Uani 1 1 d . . . 
C49 C -0.3372(3) -0.0932(3) 0.3944(3) 0.0599(13) Uani 1 1 d . . . 
H49 H -0.3880 -0.1062 0.3722 0.072 Uiso 1 1 calc R . . 
C50 C -0.2570(3) -0.0695(3) 0.3427(3) 0.0589(13) Uani 1 1 d . . . 
H50 H -0.2539 -0.0661 0.2864 0.071 Uiso 1 1 calc R . . 
C51 C -0.4330(3) -0.1232(3) 0.5341(2) 0.0441(11) Uani 1 1 d . . . 
C52 C -0.4528(3) -0.1133(3) 0.6151(3) 0.0500(12) Uani 1 1 d . . . 
H52 H -0.4105 -0.0895 0.6364 0.060 Uiso 1 1 calc R . . 
C53 C -0.5338(3) -0.1375(3) 0.6662(3) 0.0505(12) Uani 1 1 d . . . 
H53 H -0.5453 -0.1304 0.7211 0.061 Uiso 1 1 calc R . . 
C54 C -0.5968(3) -0.1721(3) 0.6353(2) 0.0406(11) Uani 1 1 d . . . 
C55 C -0.5776(4) -0.1845(4) 0.5549(3) 0.0865(18) Uani 1 1 d . . . 
H55 H -0.6202 -0.2081 0.5339 0.104 Uiso 1 1 calc R . . 
C56 C -0.4945(4) -0.1619(4) 0.5047(3) 0.090(2) Uani 1 1 d . . . 
H56 H -0.4800 -0.1728 0.4508 0.108 Uiso 1 1 calc R . . 
C57 C -0.7371(3) -0.1613(3) 0.7551(3) 0.0473(11) Uani 1 1 d . . . 
H57 H -0.7282 -0.1153 0.7757 0.057 Uiso 1 1 calc R . . 
C58 C -0.8075(3) -0.2062(3) 0.7851(2) 0.0433(11) Uani 1 1 d . . . 
H58 H -0.8565 -0.1952 0.8307 0.052 Uiso 1 1 calc R . . 
C59 C -0.7197(3) -0.2642(3) 0.6802(2) 0.0428(11) Uani 1 1 d . . . 
H59 H -0.6951 -0.2998 0.6395 0.051 Uiso 1 1 calc R . . 
C60 C 0.2938(3) 0.0056(2) 0.2347(3) 0.0387(10) Uani 1 1 d . . . 
C61 C 0.3921(3) -0.0637(2) 0.2117(2) 0.0341(10) Uani 1 1 d . . . 
C62 C 0.4220(3) -0.0794(2) 0.1320(2) 0.0472(12) Uani 1 1 d . . . 
H62 H 0.3817 -0.0457 0.0918 0.057 Uiso 1 1 calc R . . 
C63 C 0.5104(3) -0.1440(3) 0.1100(2) 0.0529(13) Uani 1 1 d . . . 
H63 H 0.5290 -0.1544 0.0560 0.063 Uiso 1 1 calc R . . 
C64 C 0.4540(3) -0.1139(2) 0.2704(2) 0.0455(11) Uani 1 1 d . . . 
H64 H 0.4344 -0.1045 0.3246 0.055 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 
Mn1 O6 2.147(3) . ? 
Mn1 O2 2.170(3) . ? 
Mn1 N4 2.217(4) . ? 
Mn1 N5 2.229(4) . ? 
Mn1 O10 2.261(3) . ? 
Mn1 O9 2.346(3) . ? 
Mn1 C60 2.624(4) . ? 
Mn2 O1 2.141(3) 2_466 ? 
Mn2 O7 2.165(3) 2_466 ? 
Mn2 N1 2.246(4) 1_565 ? 
Mn2 N8 2.254(4) 1_356 ? 
Mn2 O5 2.268(3) . ? 
Mn2 O4 2.295(3) . ? 
Mn2 C1 2.617(4) . ? 
N1 C59 1.322(4) . ? 
N1 C58 1.374(5) . ? 
N1 Mn2 2.246(4) 1_545 ? 
N2 C59 1.369(5) . ? 
N2 C57 1.372(5) . ? 
N2 C54 1.444(5) . ? 
N3 C42 1.361(5) . ? 
N3 C44 1.383(5) . ? 
N3 C45 1.449(5) . ? 
N4 C42 1.311(4) . ? 
N4 C43 1.389(5) . ? 
N5 C17 1.326(5) . ? 
N5 C16 1.346(5) . ? 
N6 C15 1.342(5) . ? 
N6 C17 1.363(5) . ? 
N6 C18 1.443(5) . ? 
N7 C30 1.352(5) . ? 
N7 C32 1.375(4) . ? 
N7 C27 1.440(4) . ? 
N8 C30 1.316(4) . ? 
N8 C31 1.380(5) . ? 
N8 Mn2 2.253(4) 1_754 ? 
O1 C14 1.252(4) . ? 
O1 Mn2 2.141(3) 2_466 ? 
O2 C14 1.254(4) . ? 
O3 C5 1.406(4) . ? 
O3 C8 1.406(4) . ? 
O4 C1 1.271(4) . ? 
O5 C1 1.256(4) . ? 
O6 C41 1.257(4) . ? 
O7 C41 1.255(4) . ? 
O7 Mn2 2.165(3) 2_466 ? 
O8 C35 1.392(4) . ? 
O8 C34 1.389(4) . ? 
O9 C60 1.262(4) . ? 
O10 C60 1.255(4) . ? 
C1 C2 1.501(5) . ? 
C2 C7 1.361(5) . ? 
C2 C3 1.372(5) . ? 
C3 C4 1.390(5) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.364(5) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.363(5) . ? 
C6 C7 1.389(5) . ? 
C6 H6 0.9300 . ? 
C7 H7 0.9300 . ? 
C8 C13 1.362(5) . ? 
C8 C9 1.388(5) . ? 
C9 C10 1.388(5) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.379(5) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.390(5) . ? 
C11 C14 1.513(5) . ? 
C12 C13 1.405(5) . ? 
C12 H12 0.9300 . ? 
C13 H13 0.9300 . ? 
C15 C16 1.348(5) . ? 
C15 H15 0.9300 . ? 
C16 H16 0.9300 . ? 
C17 H17 0.9300 . ? 
C18 C19 1.371(5) . ? 
C18 C23 1.391(5) . ? 
C19 C20 1.394(5) . ? 
C19 H19 0.9300 . ? 
C20 C21 1.404(5) . ? 
C20 H20 0.9300 . ? 
C21 C22 1.403(5) . ? 
C21 C24 1.488(5) . ? 
C22 C23 1.379(5) . ? 
C22 H22 0.9300 . ? 
C23 H23 0.9300 . ? 
C24 C25 1.395(5) . ? 
C24 C29 1.394(5) . ? 
C25 C26 1.378(5) . ? 
C25 H25 0.9300 . ? 
C26 C27 1.386(5) . ? 
C26 H26 0.9300 . ? 
C27 C28 1.376(5) . ? 
C28 C29 1.377(5) . ? 
C28 H28 0.9300 . ? 
C29 H29 0.9300 . ? 
C30 H30 0.9300 . ? 
C31 C32 1.345(5) . ? 
C31 H31 0.9300 . ? 
C32 H32 0.9300 . ? 
C33 C34 1.379(5) . ? 
C33 C64 1.379(5) 2_655 ? 
C33 H33 0.9300 . ? 
C34 C63 1.385(5) 2_655 ? 
C35 C36 1.379(5) . ? 
C35 C40 1.376(5) . ? 
C36 C37 1.384(5) . ? 
C36 H36 0.9300 . ? 
C37 C38 1.390(4) . ? 
C37 H37 0.9300 . ? 
C38 C39 1.382(5) . ? 
C38 C41 1.505(5) . ? 
C39 C40 1.374(5) . ? 
C39 H39 0.9300 . ? 
C40 H40 0.9300 . ? 
C42 H42 0.9300 . ? 
C43 C44 1.349(6) . ? 
C43 H43 0.9300 . ? 
C44 H44 0.9300 . ? 
C45 C46 1.370(6) . ? 
C45 C50 1.375(6) . ? 
C46 C47 1.391(6) . ? 
C46 H46 0.9300 . ? 
C47 C48 1.375(6) . ? 
C47 H47 0.9300 . ? 
C48 C49 1.384(5) . ? 
C48 C51 1.504(5) . ? 
C49 C50 1.376(5) . ? 
C49 H49 0.9300 . ? 
C50 H50 0.9300 . ? 
C51 C52 1.369(5) . ? 
C51 C56 1.384(6) . ? 
C52 C53 1.384(5) . ? 
C52 H52 0.9300 . ? 
C53 C54 1.369(5) . ? 
C53 H53 0.9300 . ? 
C54 C55 1.369(6) . ? 
C55 C56 1.390(6) . ? 
C55 H55 0.9300 . ? 
C56 H56 0.9300 . ? 
C57 C58 1.351(5) . ? 
C57 H57 0.9300 . ? 
C58 H58 0.9300 . ? 
C59 H59 0.9300 . ? 
C60 C61 1.512(5) . ? 
C61 C62 1.376(5) . ? 
C61 C64 1.385(5) . ? 
C62 C63 1.385(5) . ? 
C62 H62 0.9300 . ? 
C63 C34 1.385(5) 2_655 ? 
C63 H63 0.9300 . ? 
C64 C33 1.379(5) 2_655 ? 
C64 H64 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 Mn1 O2 111.50(11) . . ? 
O6 Mn1 N4 88.77(12) . . ? 
O2 Mn1 N4 83.82(12) . . ? 
O6 Mn1 N5 92.13(12) . . ? 
O2 Mn1 N5 96.05(12) . . ? 
N4 Mn1 N5 179.08(12) . . ? 
O6 Mn1 O10 91.60(11) . . ? 
O2 Mn1 O10 155.64(9) . . ? 
N4 Mn1 O10 89.25(13) . . ? 
N5 Mn1 O10 90.50(13) . . ? 
O6 Mn1 O9 148.85(9) . . ? 
O2 Mn1 O9 99.49(10) . . ? 
N4 Mn1 O9 91.48(13) . . ? 
N5 Mn1 O9 87.64(13) . . ? 
O10 Mn1 O9 57.26(10) . . ? 
O6 Mn1 C60 120.13(12) . . ? 
O2 Mn1 C60 127.96(12) . . ? 
N4 Mn1 C60 90.88(14) . . ? 
N5 Mn1 C60 88.49(14) . . ? 
O10 Mn1 C60 28.54(10) . . ? 
O9 Mn1 C60 28.72(10) . . ? 
O1 Mn2 O7 112.07(11) 2_466 2_466 ? 
O1 Mn2 N1 90.08(12) 2_466 1_565 ? 
O7 Mn2 N1 97.60(12) 2_466 1_565 ? 
O1 Mn2 N8 83.86(12) 2_466 1_356 ? 
O7 Mn2 N8 84.47(12) 2_466 1_356 ? 
N1 Mn2 N8 173.93(12) 1_565 1_356 ? 
O1 Mn2 O5 95.15(11) 2_466 . ? 
O7 Mn2 O5 152.03(10) 2_466 . ? 
N1 Mn2 O5 88.37(12) 1_565 . ? 
N8 Mn2 O5 92.45(13) 1_356 . ? 
O1 Mn2 O4 152.86(9) 2_466 . ? 
O7 Mn2 O4 94.97(10) 2_466 . ? 
N1 Mn2 O4 88.66(13) 1_565 . ? 
N8 Mn2 O4 96.86(13) 1_356 . ? 
O5 Mn2 O4 57.72(10) . . ? 
O1 Mn2 C1 123.80(12) 2_466 . ? 
O7 Mn2 C1 123.88(11) 2_466 . ? 
N1 Mn2 C1 87.73(14) 1_565 . ? 
N8 Mn2 C1 95.87(14) 1_356 . ? 
O5 Mn2 C1 28.67(9) . . ? 
O4 Mn2 C1 29.05(10) . . ? 
C59 N1 C58 105.8(3) . . ? 
C59 N1 Mn2 124.6(3) . 1_545 ? 
C58 N1 Mn2 129.6(3) . 1_545 ? 
C59 N2 C57 107.7(3) . . ? 
C59 N2 C54 126.0(3) . . ? 
C57 N2 C54 126.2(4) . . ? 
C42 N3 C44 107.0(3) . . ? 
C42 N3 C45 126.5(4) . . ? 
C44 N3 C45 126.5(4) . . ? 
C42 N4 C43 104.6(4) . . ? 
C42 N4 Mn1 125.9(3) . . ? 
C43 N4 Mn1 129.1(3) . . ? 
C17 N5 C16 105.5(4) . . ? 
C17 N5 Mn1 123.7(3) . . ? 
C16 N5 Mn1 130.8(3) . . ? 
C15 N6 C17 106.4(4) . . ? 
C15 N6 C18 127.4(4) . . ? 
C17 N6 C18 126.1(4) . . ? 
C30 N7 C32 107.1(3) . . ? 
C30 N7 C27 125.5(3) . . ? 
C32 N7 C27 127.2(4) . . ? 
C30 N8 C31 105.7(4) . . ? 
C30 N8 Mn2 123.5(3) . 1_754 ? 
C31 N8 Mn2 128.5(3) . 1_754 ? 
C14 O1 Mn2 139.4(3) . 2_466 ? 
C14 O2 Mn1 118.2(2) . . ? 
C5 O3 C8 121.5(3) . . ? 
C1 O4 Mn2 89.7(2) . . ? 
C1 O5 Mn2 91.3(2) . . ? 
C41 O6 Mn1 144.6(3) . . ? 
C41 O7 Mn2 117.4(2) . 2_466 ? 
C35 O8 C34 122.2(3) . . ? 
C60 O9 Mn1 87.9(2) . . ? 
C60 O10 Mn1 92.0(2) . . ? 
O5 C1 O4 121.3(3) . . ? 
O5 C1 C2 119.1(3) . . ? 
O4 C1 C2 119.6(3) . . ? 
O5 C1 Mn2 60.05(19) . . ? 
O4 C1 Mn2 61.28(18) . . ? 
C2 C1 Mn2 177.6(3) . . ? 
C7 C2 C3 119.6(4) . . ? 
C7 C2 C1 120.0(3) . . ? 
C3 C2 C1 120.4(3) . . ? 
C2 C3 C4 120.3(4) . . ? 
C2 C3 H3 119.8 . . ? 
C4 C3 H3 119.8 . . ? 
C5 C4 C3 119.0(4) . . ? 
C5 C4 H4 120.5 . . ? 
C3 C4 H4 120.5 . . ? 
C4 C5 C6 121.4(4) . . ? 
C4 C5 O3 124.0(4) . . ? 
C6 C5 O3 114.4(3) . . ? 
C5 C6 C7 118.8(4) . . ? 
C5 C6 H6 120.6 . . ? 
C7 C6 H6 120.6 . . ? 
C2 C7 C6 120.8(4) . . ? 
C2 C7 H7 119.6 . . ? 
C6 C7 H7 119.6 . . ? 
C13 C8 C9 122.0(4) . . ? 
C13 C8 O3 115.5(3) . . ? 
C9 C8 O3 122.1(4) . . ? 
C8 C9 C10 118.3(4) . . ? 
C8 C9 H9 120.9 . . ? 
C10 C9 H9 120.9 . . ? 
C11 C10 C9 121.3(4) . . ? 
C11 C10 H10 119.3 . . ? 
C9 C10 H10 119.3 . . ? 
C10 C11 C12 119.1(3) . . ? 
C10 C11 C14 120.0(3) . . ? 
C12 C11 C14 120.9(3) . . ? 
C11 C12 C13 120.2(4) . . ? 
C11 C12 H12 119.9 . . ? 
C13 C12 H12 119.9 . . ? 
C8 C13 C12 118.9(4) . . ? 
C8 C13 H13 120.5 . . ? 
C12 C13 H13 120.5 . . ? 
O2 C14 O1 124.2(3) . . ? 
O2 C14 C11 118.0(3) . . ? 
O1 C14 C11 117.8(3) . . ? 
N6 C15 C16 107.2(4) . . ? 
N6 C15 H15 126.4 . . ? 
C16 C15 H15 126.4 . . ? 
C15 C16 N5 110.3(4) . . ? 
C15 C16 H16 124.9 . . ? 
N5 C16 H16 124.9 . . ? 
N5 C17 N6 110.6(4) . . ? 
N5 C17 H17 124.7 . . ? 
N6 C17 H17 124.7 . . ? 
C19 C18 C23 120.9(4) . . ? 
C19 C18 N6 119.9(4) . . ? 
C23 C18 N6 119.1(4) . . ? 
C18 C19 C20 120.7(4) . . ? 
C18 C19 H19 119.7 . . ? 
C20 C19 H19 119.7 . . ? 
C19 C20 C21 119.7(4) . . ? 
C19 C20 H20 120.2 . . ? 
C21 C20 H20 120.2 . . ? 
C20 C21 C22 118.1(4) . . ? 
C20 C21 C24 120.8(4) . . ? 
C22 C21 C24 121.1(4) . . ? 
C23 C22 C21 122.1(4) . . ? 
C23 C22 H22 119.0 . . ? 
C21 C22 H22 119.0 . . ? 
C22 C23 C18 118.6(4) . . ? 
C22 C23 H23 120.7 . . ? 
C18 C23 H23 120.7 . . ? 
C25 C24 C29 117.4(4) . . ? 
C25 C24 C21 123.1(4) . . ? 
C29 C24 C21 119.5(4) . . ? 
C24 C25 C26 121.7(4) . . ? 
C24 C25 H25 119.1 . . ? 
C26 C25 H25 119.1 . . ? 
C27 C26 C25 118.9(4) . . ? 
C27 C26 H26 120.6 . . ? 
C25 C26 H26 120.6 . . ? 
C28 C27 C26 121.0(4) . . ? 
C28 C27 N7 119.3(3) . . ? 
C26 C27 N7 119.7(4) . . ? 
C27 C28 C29 119.3(4) . . ? 
C27 C28 H28 120.4 . . ? 
C29 C28 H28 120.4 . . ? 
C28 C29 C24 121.7(4) . . ? 
C28 C29 H29 119.1 . . ? 
C24 C29 H29 119.1 . . ? 
N8 C30 N7 111.1(4) . . ? 
N8 C30 H30 124.5 . . ? 
N7 C30 H30 124.5 . . ? 
C32 C31 N8 109.9(4) . . ? 
C32 C31 H31 125.1 . . ? 
N8 C31 H31 125.1 . . ? 
C31 C32 N7 106.3(4) . . ? 
C31 C32 H32 126.8 . . ? 
N7 C32 H32 126.8 . . ? 
C34 C33 C64 118.4(4) . 2_655 ? 
C34 C33 H33 120.8 . . ? 
C64 C33 H33 120.8 2_655 . ? 
C33 C34 C63 121.5(4) . 2_655 ? 
C33 C34 O8 115.1(3) . . ? 
C63 C34 O8 123.3(3) 2_655 . ? 
C36 C35 C40 121.0(3) . . ? 
C36 C35 O8 123.5(3) . . ? 
C40 C35 O8 115.4(3) . . ? 
C35 C36 C37 118.6(4) . . ? 
C35 C36 H36 120.7 . . ? 
C37 C36 H36 120.7 . . ? 
C36 C37 C38 121.4(3) . . ? 
C36 C37 H37 119.3 . . ? 
C38 C37 H37 119.3 . . ? 
C39 C38 C37 118.1(3) . . ? 
C39 C38 C41 122.3(3) . . ? 
C37 C38 C41 119.5(3) . . ? 
C40 C39 C38 121.2(3) . . ? 
C40 C39 H39 119.4 . . ? 
C38 C39 H39 119.4 . . ? 
C39 C40 C35 119.6(3) . . ? 
C39 C40 H40 120.2 . . ? 
C35 C40 H40 120.2 . . ? 
O7 C41 O6 123.5(3) . . ? 
O7 C41 C38 118.0(3) . . ? 
O6 C41 C38 118.4(3) . . ? 
N4 C42 N3 112.0(4) . . ? 
N4 C42 H42 124.0 . . ? 
N3 C42 H42 124.0 . . ? 
C44 C43 N4 111.1(4) . . ? 
C44 C43 H43 124.4 . . ? 
N4 C43 H43 124.4 . . ? 
C43 C44 N3 105.3(4) . . ? 
C43 C44 H44 127.4 . . ? 
N3 C44 H44 127.4 . . ? 
C46 C45 C50 120.5(4) . . ? 
C46 C45 N3 119.2(4) . . ? 
C50 C45 N3 120.3(4) . . ? 
C45 C46 C47 119.4(4) . . ? 
C45 C46 H46 120.3 . . ? 
C47 C46 H46 120.3 . . ? 
C48 C47 C46 121.1(4) . . ? 
C48 C47 H47 119.4 . . ? 
C46 C47 H47 119.4 . . ? 
C47 C48 C49 118.0(4) . . ? 
C47 C48 C51 120.9(4) . . ? 
C49 C48 C51 121.2(4) . . ? 
C50 C49 C48 121.7(4) . . ? 
C50 C49 H49 119.2 . . ? 
C48 C49 H49 119.2 . . ? 
C49 C50 C45 119.3(4) . . ? 
C49 C50 H50 120.4 . . ? 
C45 C50 H50 120.4 . . ? 
C52 C51 C56 117.9(4) . . ? 
C52 C51 C48 122.2(4) . . ? 
C56 C51 C48 119.8(4) . . ? 
C51 C52 C53 121.8(4) . . ? 
C51 C52 H52 119.1 . . ? 
C53 C52 H52 119.1 . . ? 
C54 C53 C52 119.6(4) . . ? 
C54 C53 H53 120.2 . . ? 
C52 C53 H53 120.2 . . ? 
C53 C54 C55 119.8(4) . . ? 
C53 C54 N2 120.3(4) . . ? 
C55 C54 N2 119.9(4) . . ? 
C54 C55 C56 120.1(4) . . ? 
C54 C55 H55 119.9 . . ? 
C56 C55 H55 119.9 . . ? 
C55 C56 C51 120.6(5) . . ? 
C55 C56 H56 119.7 . . ? 
C51 C56 H56 119.7 . . ? 
C58 C57 N2 105.6(4) . . ? 
C58 C57 H57 127.2 . . ? 
N2 C57 H57 127.2 . . ? 
C57 C58 N1 110.7(4) . . ? 
C57 C58 H58 124.6 . . ? 
N1 C58 H58 124.6 . . ? 
N1 C59 N2 110.2(4) . . ? 
N1 C59 H59 124.9 . . ? 
N2 C59 H59 124.9 . . ? 
O10 C60 O9 122.7(4) . . ? 
O10 C60 C61 118.3(4) . . ? 
O9 C60 C61 119.0(3) . . ? 
O10 C60 Mn1 59.4(2) . . ? 
O9 C60 Mn1 63.33(19) . . ? 
C61 C60 Mn1 177.4(3) . . ? 
C62 C61 C64 118.1(3) . . ? 
C62 C61 C60 121.0(3) . . ? 
C64 C61 C60 120.9(3) . . ? 
C61 C62 C63 121.9(4) . . ? 
C61 C62 H62 119.1 . . ? 
C63 C62 H62 119.1 . . ? 
C62 C63 C34 118.2(4) . 2_655 ? 
C62 C63 H63 120.9 . . ? 
C34 C63 H63 120.9 2_655 . ? 
C33 C64 C61 121.8(4) 2_655 . ? 
C33 C64 H64 119.1 2_655 . ? 
C61 C64 H64 119.1 . . ? 
 
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 
O6 Mn1 N4 C42 -111.0(3) . . . . ? 
O2 Mn1 N4 C42 0.8(3) . . . . ? 
N5 Mn1 N4 C42 83(9) . . . . ? 
O10 Mn1 N4 C42 157.4(3) . . . . ? 
O9 Mn1 N4 C42 100.2(3) . . . . ? 
C60 Mn1 N4 C42 128.9(3) . . . . ? 
O6 Mn1 N4 C43 60.3(3) . . . . ? 
O2 Mn1 N4 C43 172.0(3) . . . . ? 
N5 Mn1 N4 C43 -106(9) . . . . ? 
O10 Mn1 N4 C43 -31.3(3) . . . . ? 
O9 Mn1 N4 C43 -88.6(3) . . . . ? 
C60 Mn1 N4 C43 -59.8(4) . . . . ? 
O6 Mn1 N5 C17 -71.3(3) . . . . ? 
O2 Mn1 N5 C17 176.8(3) . . . . ? 
N4 Mn1 N5 C17 95(9) . . . . ? 
O10 Mn1 N5 C17 20.3(3) . . . . ? 
O9 Mn1 N5 C17 77.5(3) . . . . ? 
C60 Mn1 N5 C17 48.8(3) . . . . ? 
O6 Mn1 N5 C16 109.8(4) . . . . ? 
O2 Mn1 N5 C16 -2.0(4) . . . . ? 
N4 Mn1 N5 C16 -84(9) . . . . ? 
O10 Mn1 N5 C16 -158.5(4) . . . . ? 
O9 Mn1 N5 C16 -101.3(4) . . . . ? 
C60 Mn1 N5 C16 -130.1(4) . . . . ? 
O6 Mn1 O2 C14 -24.8(3) . . . . ? 
N4 Mn1 O2 C14 -111.0(3) . . . . ? 
N5 Mn1 O2 C14 69.9(3) . . . . ? 
O10 Mn1 O2 C14 174.7(3) . . . . ? 
O9 Mn1 O2 C14 158.5(3) . . . . ? 
C60 Mn1 O2 C14 162.7(3) . . . . ? 
O1 Mn2 O4 C1 -0.2(4) 2_466 . . . ? 
O7 Mn2 O4 C1 174.7(2) 2_466 . . . ? 
N1 Mn2 O4 C1 -87.7(2) 1_565 . . . ? 
N8 Mn2 O4 C1 89.7(2) 1_356 . . . ? 
O5 Mn2 O4 C1 1.2(2) . . . . ? 
O1 Mn2 O5 C1 178.2(2) 2_466 . . . ? 
O7 Mn2 O5 C1 -14.9(4) 2_466 . . . ? 
N1 Mn2 O5 C1 88.3(2) 1_565 . . . ? 
N8 Mn2 O5 C1 -97.8(2) 1_356 . . . ? 
O4 Mn2 O5 C1 -1.2(2) . . . . ? 
O2 Mn1 O6 C41 101.8(4) . . . . ? 
N4 Mn1 O6 C41 -175.3(4) . . . . ? 
N5 Mn1 O6 C41 4.5(4) . . . . ? 
O10 Mn1 O6 C41 -86.1(4) . . . . ? 
O9 Mn1 O6 C41 -84.5(5) . . . . ? 
C60 Mn1 O6 C41 -85.0(5) . . . . ? 
O6 Mn1 O9 C60 -1.0(3) . . . . ? 
O2 Mn1 O9 C60 173.1(2) . . . . ? 
N4 Mn1 O9 C60 89.1(2) . . . . ? 
N5 Mn1 O9 C60 -91.2(2) . . . . ? 
O10 Mn1 O9 C60 1.0(2) . . . . ? 
O6 Mn1 O10 C60 178.0(2) . . . . ? 
O2 Mn1 O10 C60 -20.0(4) . . . . ? 
N4 Mn1 O10 C60 -93.2(2) . . . . ? 
N5 Mn1 O10 C60 85.9(2) . . . . ? 
O9 Mn1 O10 C60 -1.0(2) . . . . ? 
Mn2 O5 C1 O4 2.1(4) . . . . ? 
Mn2 O5 C1 C2 -177.5(3) . . . . ? 
Mn2 O4 C1 O5 -2.1(4) . . . . ? 
Mn2 O4 C1 C2 177.5(3) . . . . ? 
O1 Mn2 C1 O5 -2.2(3) 2_466 . . . ? 
O7 Mn2 C1 O5 171.6(2) 2_466 . . . ? 
N1 Mn2 C1 O5 -90.7(2) 1_565 . . . ? 
N8 Mn2 C1 O5 84.4(2) 1_356 . . . ? 
O4 Mn2 C1 O5 177.9(4) . . . . ? 
O1 Mn2 C1 O4 179.9(2) 2_466 . . . ? 
O7 Mn2 C1 O4 -6.3(3) 2_466 . . . ? 
N1 Mn2 C1 O4 91.3(2) 1_565 . . . ? 
N8 Mn2 C1 O4 -93.6(2) 1_356 . . . ? 
O5 Mn2 C1 O4 -177.9(4) . . . . ? 
O1 Mn2 C1 C2 67(7) 2_466 . . . ? 
O7 Mn2 C1 C2 -119(7) 2_466 . . . ? 
N1 Mn2 C1 C2 -21(7) 1_565 . . . ? 
N8 Mn2 C1 C2 154(7) 1_356 . . . ? 
O5 Mn2 C1 C2 69(7) . . . . ? 
O4 Mn2 C1 C2 -113(7) . . . . ? 
O5 C1 C2 C7 175.2(4) . . . . ? 
O4 C1 C2 C7 -4.4(6) . . . . ? 
Mn2 C1 C2 C7 107(7) . . . . ? 
O5 C1 C2 C3 -5.8(6) . . . . ? 
O4 C1 C2 C3 174.6(4) . . . . ? 
Mn2 C1 C2 C3 -74(7) . . . . ? 
C7 C2 C3 C4 0.7(6) . . . . ? 
C1 C2 C3 C4 -178.4(4) . . . . ? 
C2 C3 C4 C5 -0.5(7) . . . . ? 
C3 C4 C5 C6 -0.8(7) . . . . ? 
C3 C4 C5 O3 174.4(4) . . . . ? 
C8 O3 C5 C4 32.1(6) . . . . ? 
C8 O3 C5 C6 -152.4(4) . . . . ? 
C4 C5 C6 C7 1.9(6) . . . . ? 
O3 C5 C6 C7 -173.8(4) . . . . ? 
C3 C2 C7 C6 0.5(6) . . . . ? 
C1 C2 C7 C6 179.5(4) . . . . ? 
C5 C6 C7 C2 -1.7(6) . . . . ? 
C5 O3 C8 C13 -150.1(4) . . . . ? 
C5 O3 C8 C9 36.6(6) . . . . ? 
C13 C8 C9 C10 2.6(6) . . . . ? 
O3 C8 C9 C10 175.4(4) . . . . ? 
C8 C9 C10 C11 -1.4(6) . . . . ? 
C9 C10 C11 C12 -0.6(6) . . . . ? 
C9 C10 C11 C14 178.4(4) . . . . ? 
C10 C11 C12 C13 1.5(6) . . . . ? 
C14 C11 C12 C13 -177.5(4) . . . . ? 
C9 C8 C13 C12 -1.7(6) . . . . ? 
O3 C8 C13 C12 -175.0(4) . . . . ? 
C11 C12 C13 C8 -0.4(6) . . . . ? 
Mn1 O2 C14 O1 -16.5(5) . . . . ? 
Mn1 O2 C14 C11 163.7(2) . . . . ? 
Mn2 O1 C14 O2 104.1(4) 2_466 . . . ? 
Mn2 O1 C14 C11 -76.1(5) 2_466 . . . ? 
C10 C11 C14 O2 168.0(4) . . . . ? 
C12 C11 C14 O2 -13.1(5) . . . . ? 
C10 C11 C14 O1 -11.9(5) . . . . ? 
C12 C11 C14 O1 167.1(4) . . . . ? 
C17 N6 C15 C16 -0.7(5) . . . . ? 
C18 N6 C15 C16 176.2(4) . . . . ? 
N6 C15 C16 N5 0.3(5) . . . . ? 
C17 N5 C16 C15 0.2(5) . . . . ? 
Mn1 N5 C16 C15 179.2(3) . . . . ? 
C16 N5 C17 N6 -0.7(5) . . . . ? 
Mn1 N5 C17 N6 -179.7(2) . . . . ? 
C15 N6 C17 N5 0.9(5) . . . . ? 
C18 N6 C17 N5 -176.1(3) . . . . ? 
C15 N6 C18 C19 35.3(6) . . . . ? 
C17 N6 C18 C19 -148.4(4) . . . . ? 
C15 N6 C18 C23 -145.5(4) . . . . ? 
C17 N6 C18 C23 30.8(6) . . . . ? 
C23 C18 C19 C20 2.1(6) . . . . ? 
N6 C18 C19 C20 -178.7(3) . . . . ? 
C18 C19 C20 C21 -2.3(6) . . . . ? 
C19 C20 C21 C22 0.8(6) . . . . ? 
C19 C20 C21 C24 -178.0(3) . . . . ? 
C20 C21 C22 C23 0.9(6) . . . . ? 
C24 C21 C22 C23 179.7(4) . . . . ? 
C21 C22 C23 C18 -1.1(7) . . . . ? 
C19 C18 C23 C22 -0.4(6) . . . . ? 
N6 C18 C23 C22 -179.6(4) . . . . ? 
C20 C21 C24 C25 28.7(6) . . . . ? 
C22 C21 C24 C25 -150.1(4) . . . . ? 
C20 C21 C24 C29 -152.7(4) . . . . ? 
C22 C21 C24 C29 28.5(6) . . . . ? 
C29 C24 C25 C26 -1.2(6) . . . . ? 
C21 C24 C25 C26 177.4(4) . . . . ? 
C24 C25 C26 C27 1.1(6) . . . . ? 
C25 C26 C27 C28 -0.6(6) . . . . ? 
C25 C26 C27 N7 178.6(4) . . . . ? 
C30 N7 C27 C28 143.4(4) . . . . ? 
C32 N7 C27 C28 -30.0(6) . . . . ? 
C30 N7 C27 C26 -35.8(6) . . . . ? 
C32 N7 C27 C26 150.8(4) . . . . ? 
C26 C27 C28 C29 0.2(6) . . . . ? 
N7 C27 C28 C29 -179.0(3) . . . . ? 
C27 C28 C29 C24 -0.3(6) . . . . ? 
C25 C24 C29 C28 0.8(6) . . . . ? 
C21 C24 C29 C28 -177.9(4) . . . . ? 
C31 N8 C30 N7 -0.2(5) . . . . ? 
Mn2 N8 C30 N7 163.7(2) 1_754 . . . ? 
C32 N7 C30 N8 -0.1(5) . . . . ? 
C27 N7 C30 N8 -174.6(3) . . . . ? 
C30 N8 C31 C32 0.4(5) . . . . ? 
Mn2 N8 C31 C32 -162.4(3) 1_754 . . . ? 
N8 C31 C32 N7 -0.5(5) . . . . ? 
C30 N7 C32 C31 0.3(4) . . . . ? 
C27 N7 C32 C31 174.7(4) . . . . ? 
C64 C33 C34 C63 -2.1(6) 2_655 . . 2_655 ? 
C64 C33 C34 O8 174.3(4) 2_655 . . . ? 
C35 O8 C34 C33 143.0(4) . . . . ? 
C35 O8 C34 C63 -40.7(6) . . . 2_655 ? 
C34 O8 C35 C36 -24.7(6) . . . . ? 
C34 O8 C35 C40 159.6(4) . . . . ? 
C40 C35 C36 C37 -1.2(6) . . . . ? 
O8 C35 C36 C37 -176.6(4) . . . . ? 
C35 C36 C37 C38 1.5(6) . . . . ? 
C36 C37 C38 C39 0.0(6) . . . . ? 
C36 C37 C38 C41 -179.5(4) . . . . ? 
C37 C38 C39 C40 -1.9(6) . . . . ? 
C41 C38 C39 C40 177.6(4) . . . . ? 
C38 C39 C40 C35 2.3(6) . . . . ? 
C36 C35 C40 C39 -0.7(6) . . . . ? 
O8 C35 C40 C39 175.1(3) . . . . ? 
Mn2 O7 C41 O6 21.4(5) 2_466 . . . ? 
Mn2 O7 C41 C38 -158.1(2) 2_466 . . . ? 
Mn1 O6 C41 O7 -106.9(5) . . . . ? 
Mn1 O6 C41 C38 72.6(5) . . . . ? 
C39 C38 C41 O7 16.8(6) . . . . ? 
C37 C38 C41 O7 -163.7(4) . . . . ? 
C39 C38 C41 O6 -162.6(4) . . . . ? 
C37 C38 C41 O6 16.8(5) . . . . ? 
C43 N4 C42 N3 1.0(5) . . . . ? 
Mn1 N4 C42 N3 174.0(2) . . . . ? 
C44 N3 C42 N4 -2.0(5) . . . . ? 
C45 N3 C42 N4 -178.4(3) . . . . ? 
C42 N4 C43 C44 0.4(5) . . . . ? 
Mn1 N4 C43 C44 -172.3(3) . . . . ? 
N4 C43 C44 N3 -1.6(5) . . . . ? 
C42 N3 C44 C43 2.2(5) . . . . ? 
C45 N3 C44 C43 178.6(4) . . . . ? 
C42 N3 C45 C46 -29.5(6) . . . . ? 
C44 N3 C45 C46 154.8(4) . . . . ? 
C42 N3 C45 C50 151.1(4) . . . . ? 
C44 N3 C45 C50 -24.6(6) . . . . ? 
C50 C45 C46 C47 -1.8(7) . . . . ? 
N3 C45 C46 C47 178.8(4) . . . . ? 
C45 C46 C47 C48 0.8(8) . . . . ? 
C46 C47 C48 C49 0.8(8) . . . . ? 
C46 C47 C48 C51 -179.9(4) . . . . ? 
C47 C48 C49 C50 -1.4(7) . . . . ? 
C51 C48 C49 C50 179.2(4) . . . . ? 
C48 C49 C50 C45 0.5(7) . . . . ? 
C46 C45 C50 C49 1.2(7) . . . . ? 
N3 C45 C50 C49 -179.4(4) . . . . ? 
C47 C48 C51 C52 13.1(7) . . . . ? 
C49 C48 C51 C52 -167.5(4) . . . . ? 
C47 C48 C51 C56 -163.4(5) . . . . ? 
C49 C48 C51 C56 16.0(7) . . . . ? 
C56 C51 C52 C53 -2.5(7) . . . . ? 
C48 C51 C52 C53 -179.0(4) . . . . ? 
C51 C52 C53 C54 -0.4(7) . . . . ? 
C52 C53 C54 C55 1.7(7) . . . . ? 
C52 C53 C54 N2 179.9(3) . . . . ? 
C59 N2 C54 C53 -148.8(4) . . . . ? 
C57 N2 C54 C53 30.1(6) . . . . ? 
C59 N2 C54 C55 29.3(6) . . . . ? 
C57 N2 C54 C55 -151.8(4) . . . . ? 
C53 C54 C55 C56 -0.2(8) . . . . ? 
N2 C54 C55 C56 -178.3(5) . . . . ? 
C54 C55 C56 C51 -2.8(9) . . . . ? 
C52 C51 C56 C55 4.0(8) . . . . ? 
C48 C51 C56 C55 -179.3(5) . . . . ? 
C59 N2 C57 C58 -0.6(4) . . . . ? 
C54 N2 C57 C58 -179.7(3) . . . . ? 
N2 C57 C58 N1 0.6(5) . . . . ? 
C59 N1 C58 C57 -0.4(5) . . . . ? 
Mn2 N1 C58 C57 178.7(3) 1_545 . . . ? 
C58 N1 C59 N2 -0.1(4) . . . . ? 
Mn2 N1 C59 N2 -179.2(2) 1_545 . . . ? 
C57 N2 C59 N1 0.4(5) . . . . ? 
C54 N2 C59 N1 179.5(3) . . . . ? 
Mn1 O10 C60 O9 1.8(4) . . . . ? 
Mn1 O10 C60 C61 -178.7(3) . . . . ? 
Mn1 O9 C60 O10 -1.7(4) . . . . ? 
Mn1 O9 C60 C61 178.7(3) . . . . ? 
O6 Mn1 C60 O10 -2.3(3) . . . . ? 
O2 Mn1 C60 O10 169.7(2) . . . . ? 
N4 Mn1 C60 O10 86.8(2) . . . . ? 
N5 Mn1 C60 O10 -93.8(2) . . . . ? 
O9 Mn1 C60 O10 178.3(4) . . . . ? 
O6 Mn1 C60 O9 179.4(2) . . . . ? 
O2 Mn1 C60 O9 -8.6(3) . . . . ? 
N4 Mn1 C60 O9 -91.5(2) . . . . ? 
N5 Mn1 C60 O9 87.8(2) . . . . ? 
O10 Mn1 C60 O9 -178.3(4) . . . . ? 
O6 Mn1 C60 C61 25(7) . . . . ? 
O2 Mn1 C60 C61 -163(7) . . . . ? 
N4 Mn1 C60 C61 114(7) . . . . ? 
N5 Mn1 C60 C61 -66(7) . . . . ? 
O10 Mn1 C60 C61 27(7) . . . . ? 
O9 Mn1 C60 C61 -154(7) . . . . ? 
O10 C60 C61 C62 -3.6(6) . . . . ? 
O9 C60 C61 C62 176.0(4) . . . . ? 
Mn1 C60 C61 C62 -30(7) . . . . ? 
O10 C60 C61 C64 177.2(4) . . . . ? 
O9 C60 C61 C64 -3.3(6) . . . . ? 
Mn1 C60 C61 C64 150(7) . . . . ? 
C64 C61 C62 C63 0.9(6) . . . . ? 
C60 C61 C62 C63 -178.4(4) . . . . ? 
C61 C62 C63 C34 -0.9(7) . . . 2_655 ? 
C62 C61 C64 C33 0.7(6) . . . 2_655 ? 
C60 C61 C64 C33 180.0(4) . . . 2_655 ? 
 
_diffrn_measured_fraction_theta_max    0.984 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.984 
_refine_diff_density_max    0.237 
_refine_diff_density_min   -0.289 
_refine_diff_density_rms    0.058

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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  0.000 -0.005  0.005       961       293 ' '
_platon_squeeze_details
;
;

#===END  
 
data_5
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C64 H46 Co2 N8 O11' 
_chemical_formula_weight          1218.93 
 
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           orthorhombic  
_symmetry_space_group_name_H-M   Pnna 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z' 
 'x, -y+1/2, -z+1/2' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z' 
 '-x, y-1/2, z-1/2' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    8.5322(17) 
_cell_length_b                    22.025(8) 
_cell_length_c                    15.088(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2835.4(13) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used           10878
_cell_measurement_theta_min             2.5607
_cell_measurement_theta_max             34.7096
 
_exptl_crystal_description        block
_exptl_crystal_colour             pink 
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.428 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1252 
_exptl_absorpt_coefficient_mu     0.656 
_exptl_absorpt_correction_type   multi-scan 
_exptl_absorpt_correction_T_min   0.8746 
_exptl_absorpt_correction_T_max   0.8800 
_exptl_absorpt_process_details    sadabs
 
_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             20988 
_diffrn_reflns_av_R_equivalents   0.0571 
_diffrn_reflns_av_sigmaI/netI     0.0302 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.70 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              2505 
_reflns_number_gt                 2322 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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)+(0.0909P)²+5.5092P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2505 
_refine_ls_number_parameters      196 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1238 
_refine_ls_R_factor_gt            0.1162 
_refine_ls_wR_factor_ref          0.2721 
_refine_ls_wR_factor_gt           0.2665 
_refine_ls_goodness_of_fit_ref    1.237 
_refine_ls_restrained_S_all       1.237 
_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 
Co1 Co 0.16187(15) 0.2500 0.2500 0.0821(6) Uani 1 2 d S . . 
N1 N 0.0067(7) 0.2304(3) 0.3466(4) 0.0862(16) Uani 1 1 d . . . 
N2 N -0.1698(6) 0.1780(3) 0.4213(4) 0.0846(16) Uani 1 1 d . . . 
O1 O 0.2103(10) 0.1441(6) 0.2353(5) 0.194(5) Uani 1 1 d . . . 
O2 O 0.3417(11) 0.2164(5) 0.1692(7) 0.190(4) Uani 1 1 d . . . 
O3 O 0.7500 0.0000 0.0364(6) 0.290(11) Uani 1 2 d S . . 
C1 C 0.3149(14) 0.1591(6) 0.1915(8) 0.128(4) Uani 1 1 d . . . 
C2 C 0.4349(9) 0.1154(4) 0.1557(5) 0.089(2) Uani 1 1 d . . . 
C3 C 0.4288(12) 0.0551(5) 0.1705(5) 0.113(3) Uani 1 1 d . . . 
H3 H 0.3503 0.0392 0.2065 0.136 Uiso 1 1 calc R . . 
C4 C 0.5398(18) 0.0158(4) 0.1321(7) 0.145(4) Uani 1 1 d . . . 
H4 H 0.5349 -0.0259 0.1415 0.174 Uiso 1 1 calc R . . 
C5 C 0.6524(15) 0.0401(6) 0.0816(6) 0.144(5) Uani 1 1 d . . . 
C6 C 0.6645(12) 0.0980(7) 0.0698(8) 0.160(5) Uani 1 1 d . . . 
H6 H 0.7470 0.1136 0.0367 0.192 Uiso 1 1 calc R . . 
C7 C 0.5563(12) 0.1359(5) 0.1058(7) 0.131(3) Uani 1 1 d . . . 
H7 H 0.5658 0.1774 0.0959 0.157 Uiso 1 1 calc R . . 
C8 C -0.0801(8) 0.1817(4) 0.3485(5) 0.089(2) Uani 1 1 d . . . 
H8 H -0.0799 0.1525 0.3040 0.107 Uiso 1 1 calc R . . 
C9 C -0.1355(10) 0.2284(4) 0.4698(6) 0.106(3) Uani 1 1 d . . . 
H9 H -0.1786 0.2389 0.5242 0.127 Uiso 1 1 calc R . . 
C10 C -0.0272(10) 0.2601(4) 0.4239(7) 0.108(3) Uani 1 1 d . . . 
H10 H 0.0175 0.2965 0.4420 0.129 Uiso 1 1 calc R . . 
C11 C -0.2703(7) 0.1281(4) 0.4443(4) 0.086(2) Uani 1 1 d . . . 
C12 C -0.2897(8) 0.1121(4) 0.5318(4) 0.0846(19) Uani 1 1 d . . . 
H12 H -0.2421 0.1347 0.5764 0.101 Uiso 1 1 calc R . . 
C13 C -0.3800(8) 0.0626(4) 0.5525(4) 0.087(2) Uani 1 1 d . . . 
H13 H -0.3927 0.0522 0.6119 0.104 Uiso 1 1 calc R . . 
C14 C -0.4527(7) 0.0273(4) 0.4888(4) 0.083(2) Uani 1 1 d . . . 
C15 C -0.4314(9) 0.0457(5) 0.4008(4) 0.114(3) Uani 1 1 d . . . 
H15 H -0.4788 0.0234 0.3558 0.137 Uiso 1 1 calc R . . 
C16 C -0.3432(9) 0.0952(5) 0.3788(5) 0.116(3) Uani 1 1 d . . . 
H16 H -0.3327 0.1067 0.3198 0.139 Uiso 1 1 calc R . . 
O4 O 0.644(5) 0.2500 0.2500 0.40(4) Uani 0.50 2 d SP . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Co1 N1 2.015(6) 3 ? 
Co1 N1 2.015(6) . ? 
Co1 O2 2.095(8) 3 ? 
Co1 O2 2.095(8) . ? 
Co1 O1 2.379(12) 3 ? 
Co1 O1 2.379(12) . ? 
N1 C8 1.305(9) . ? 
N1 C10 1.368(10) . ? 
N2 C8 1.341(8) . ? 
N2 C9 1.360(10) . ? 
N2 C11 1.437(9) . ? 
O1 C1 1.160(14) . ? 
O2 C1 1.325(15) . ? 
O3 C5 1.392(10) . ? 
O3 C5 1.392(10) 2_655 ? 
C1 C2 1.505(12) . ? 
C2 C3 1.348(11) . ? 
C2 C7 1.358(12) . ? 
C3 C4 1.408(14) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.338(16) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.292(17) . ? 
C6 C7 1.358(14) . ? 
C6 H6 0.9300 . ? 
C7 H7 0.9300 . ? 
C8 H8 0.9300 . ? 
C9 C10 1.350(11) . ? 
C9 H9 0.9300 . ? 
C10 H10 0.9300 . ? 
C11 C16 1.374(11) . ? 
C11 C12 1.376(9) . ? 
C12 C13 1.373(10) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.382(9) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.401(8) . ? 
C14 C14 1.487(14) 5_456 ? 
C15 C16 1.367(11) . ? 
C15 H15 0.9300 . ? 
C16 H16 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 
N1 Co1 N1 97.9(3) 3 . ? 
N1 Co1 O2 145.7(4) 3 3 ? 
N1 Co1 O2 97.8(3) . 3 ? 
N1 Co1 O2 97.8(3) 3 . ? 
N1 Co1 O2 145.7(4) . . ? 
O2 Co1 O2 85.8(6) 3 . ? 
N1 Co1 O1 88.4(3) 3 3 ? 
N1 Co1 O1 104.9(3) . 3 ? 
O2 Co1 O1 58.1(4) 3 3 ? 
O2 Co1 O1 105.9(4) . 3 ? 
N1 Co1 O1 104.9(3) 3 . ? 
N1 Co1 O1 88.4(3) . . ? 
O2 Co1 O1 105.9(4) 3 . ? 
O2 Co1 O1 58.1(4) . . ? 
O1 Co1 O1 160.0(5) 3 . ? 
C8 N1 C10 104.7(6) . . ? 
C8 N1 Co1 124.4(5) . . ? 
C10 N1 Co1 130.8(6) . . ? 
C8 N2 C9 105.6(7) . . ? 
C8 N2 C11 125.8(7) . . ? 
C9 N2 C11 128.5(6) . . ? 
C1 O1 Co1 84.7(9) . . ? 
C1 O2 Co1 93.6(8) . . ? 
C5 O3 C5 121.3(10) . 2_655 ? 
O1 C1 O2 123.3(12) . . ? 
O1 C1 C2 123.1(13) . . ? 
O2 C1 C2 113.6(12) . . ? 
C3 C2 C7 116.7(8) . . ? 
C3 C2 C1 123.0(10) . . ? 
C7 C2 C1 120.3(10) . . ? 
C2 C3 C4 120.8(9) . . ? 
C2 C3 H3 119.6 . . ? 
C4 C3 H3 119.6 . . ? 
C5 C4 C3 118.1(9) . . ? 
C5 C4 H4 120.9 . . ? 
C3 C4 H4 120.9 . . ? 
C6 C5 C4 122.1(10) . . ? 
C6 C5 O3 120.7(12) . . ? 
C4 C5 O3 117.1(12) . . ? 
C5 C6 C7 119.9(11) . . ? 
C5 C6 H6 120.1 . . ? 
C7 C6 H6 120.1 . . ? 
C6 C7 C2 122.4(9) . . ? 
C6 C7 H7 118.8 . . ? 
C2 C7 H7 118.8 . . ? 
N1 C8 N2 113.1(7) . . ? 
N1 C8 H8 123.5 . . ? 
N2 C8 H8 123.5 . . ? 
C10 C9 N2 107.1(8) . . ? 
C10 C9 H9 126.5 . . ? 
N2 C9 H9 126.5 . . ? 
C9 C10 N1 109.6(8) . . ? 
C9 C10 H10 125.2 . . ? 
N1 C10 H10 125.2 . . ? 
C16 C11 C12 120.1(7) . . ? 
C16 C11 N2 120.0(6) . . ? 
C12 C11 N2 119.9(7) . . ? 
C13 C12 C11 119.3(7) . . ? 
C13 C12 H12 120.3 . . ? 
C11 C12 H12 120.3 . . ? 
C12 C13 C14 122.7(6) . . ? 
C12 C13 H13 118.7 . . ? 
C14 C13 H13 118.7 . . ? 
C13 C14 C15 116.1(7) . . ? 
C13 C14 C14 122.7(7) . 5_456 ? 
C15 C14 C14 121.2(8) . 5_456 ? 
C16 C15 C14 122.1(7) . . ? 
C16 C15 H15 118.9 . . ? 
C14 C15 H15 118.9 . . ? 
C15 C16 C11 119.7(7) . . ? 
C15 C16 H16 120.1 . . ? 
C11 C16 H16 120.1 . . ? 
 
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 
N1 Co1 N1 C8 71.6(6) 3 . . . ? 
O2 Co1 N1 C8 -139.0(7) 3 . . . ? 
O2 Co1 N1 C8 -45.0(9) . . . . ? 
O1 Co1 N1 C8 162.0(6) 3 . . . ? 
O1 Co1 N1 C8 -33.2(6) . . . . ? 
N1 Co1 N1 C10 -112.4(7) 3 . . . ? 
O2 Co1 N1 C10 37.0(7) 3 . . . ? 
O2 Co1 N1 C10 131.1(8) . . . . ? 
O1 Co1 N1 C10 -22.0(7) 3 . . . ? 
O1 Co1 N1 C10 142.8(7) . . . . ? 
N1 Co1 O1 C1 93.3(7) 3 . . . ? 
N1 Co1 O1 C1 -168.9(7) . . . . ? 
O2 Co1 O1 C1 -71.3(7) 3 . . . ? 
O2 Co1 O1 C1 3.3(7) . . . . ? 
O1 Co1 O1 C1 -36.7(6) 3 . . . ? 
N1 Co1 O2 C1 -105.5(7) 3 . . . ? 
N1 Co1 O2 C1 11.0(10) . . . . ? 
O2 Co1 O2 C1 108.8(8) 3 . . . ? 
O1 Co1 O2 C1 163.9(7) 3 . . . ? 
O1 Co1 O2 C1 -2.9(6) . . . . ? 
Co1 O1 C1 O2 -5.3(11) . . . . ? 
Co1 O1 C1 C2 173.6(9) . . . . ? 
Co1 O2 C1 O1 6.0(13) . . . . ? 
Co1 O2 C1 C2 -173.0(6) . . . . ? 
O1 C1 C2 C3 1.2(15) . . . . ? 
O2 C1 C2 C3 -179.8(9) . . . . ? 
O1 C1 C2 C7 -179.0(10) . . . . ? 
O2 C1 C2 C7 0.0(13) . . . . ? 
C7 C2 C3 C4 -2.8(13) . . . . ? 
C1 C2 C3 C4 177.0(8) . . . . ? 
C2 C3 C4 C5 0.9(15) . . . . ? 
C3 C4 C5 C6 2.2(18) . . . . ? 
C3 C4 C5 O3 -173.0(8) . . . . ? 
C5 O3 C5 C6 121.2(14) 2_655 . . . ? 
C5 O3 C5 C4 -63.5(8) 2_655 . . . ? 
C4 C5 C6 C7 -3(2) . . . . ? 
O3 C5 C6 C7 171.9(10) . . . . ? 
C5 C6 C7 C2 1.0(19) . . . . ? 
C3 C2 C7 C6 2.0(15) . . . . ? 
C1 C2 C7 C6 -177.9(10) . . . . ? 
C10 N1 C8 N2 0.8(8) . . . . ? 
Co1 N1 C8 N2 177.7(4) . . . . ? 
C9 N2 C8 N1 -0.6(8) . . . . ? 
C11 N2 C8 N1 -176.2(6) . . . . ? 
C8 N2 C9 C10 0.1(9) . . . . ? 
C11 N2 C9 C10 175.6(6) . . . . ? 
N2 C9 C10 N1 0.3(10) . . . . ? 
C8 N1 C10 C9 -0.7(9) . . . . ? 
Co1 N1 C10 C9 -177.3(5) . . . . ? 
C8 N2 C11 C16 -32.7(10) . . . . ? 
C9 N2 C11 C16 152.7(8) . . . . ? 
C8 N2 C11 C12 145.3(7) . . . . ? 
C9 N2 C11 C12 -29.3(11) . . . . ? 
C16 C11 C12 C13 1.2(11) . . . . ? 
N2 C11 C12 C13 -176.8(6) . . . . ? 
C11 C12 C13 C14 0.3(11) . . . . ? 
C12 C13 C14 C15 -1.0(11) . . . . ? 
C12 C13 C14 C14 178.4(7) . . . 5_456 ? 
C13 C14 C15 C16 0.4(12) . . . . ? 
C14 C14 C15 C16 -179.1(9) 5_456 . . . ? 
C14 C15 C16 C11 1.1(14) . . . . ? 
C12 C11 C16 C15 -1.8(13) . . . . ? 
N2 C11 C16 C15 176.2(8) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.618 
_refine_diff_density_min   -0.403 
_refine_diff_density_rms    0.059 

#===END 

data_6 

_audit_update_record
;
2014-01-24 # Formatted by publCIF
;
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C132 H90 Co5 N6 O32' 
_chemical_formula_weight          2566.75 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Co'  'Co'   0.3494   0.9721 
 '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                    12.268(3) 
_cell_length_b                    14.467(3) 
_cell_length_c                    17.269(4) 
_cell_angle_alpha                 89.58(3) 
_cell_angle_beta                  75.03(3) 
_cell_angle_gamma                 77.58(3) 
_cell_volume                      2887.9(10) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      3.0200
_cell_measurement_theta_max      27.5359
 
_exptl_crystal_description        Block 
_exptl_crystal_colour             Green
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.476 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1315 
_exptl_absorpt_coefficient_mu     0.789 
_exptl_absorpt_correction_type    multi-scan  
_exptl_absorpt_correction_T_min   0.8518 
_exptl_absorpt_correction_T_max   0.8582 
_exptl_absorpt_process_details    'SADABS, (Sheldrick 2008)' 
 
_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   'Bruker ApexII'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          0
_diffrn_standards_interval_count  0
_diffrn_standards_interval_time   0
_diffrn_standards_decay_%         0
_diffrn_reflns_number             23145 
_diffrn_reflns_av_R_equivalents   0.0517 
_diffrn_reflns_av_sigmaI/netI     0.0803 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          3.02 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              10078 
_reflns_number_gt                 7331 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'ApexII (Bruker, 2011)'
_computing_cell_refinement        'ApexII (Bruker, 2011)'
_computing_data_reduction         'ApexII (Bruker, 2011)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material   'publCIF (Westrip, 2010)'
 
_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. 

 One of the dipyriyl ligand (N3, N4, C59 to C74) lies on a special position of
 higher symmetry than the molecule can possess. They are treated as spatial
 disorder but applying PART -1 and PART 0 in the .ins file with the site
 occupation factors being changed to 0.50 for the atoms. The two pyridyl and 
 one phenyl rings are also refined as regid hexagons.
 The hydrogen atoms on the coordinated H2O are located from the difference 
 Fourier map and the molecule is subseqently refined as a rigid group. 
; 
 
_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)+(0.0782P)²+4.6932P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10078 
_refine_ls_number_parameters      824 
_refine_ls_number_restraints      160 
_refine_ls_R_factor_all           0.1203 
_refine_ls_R_factor_gt            0.0857 
_refine_ls_wR_factor_ref          0.2051 
_refine_ls_wR_factor_gt           0.1844 
_refine_ls_goodness_of_fit_ref    1.128 
_refine_ls_restrained_S_all       1.122 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Co1 Co 0.82224(6) 0.36556(5) 0.86845(4) 0.0327(2) Uani 1 1 d . . . 
Co2 Co 0.96112(6) 0.30759(5) 0.68757(4) 0.0344(2) Uani 1 1 d . . . 
Co3 Co 0.0000 1.0000 0.5000 0.1272(10) Uani 1 2 d S . . 
N1 N 1.0914(4) 0.3050(3) 0.5873(3) 0.0376(11) Uani 1 1 d . . . 
N2 N 0.7074(4) 0.3275(3) 0.9722(3) 0.0353(11) Uani 1 1 d . . . 
O1 O 0.1037(9) 1.0741(4) 0.5451(7) 0.208(6) Uani 1 1 d . A . 
H1C H 0.1678 1.0681 0.5136 0.249 Uiso 1 1 d R . . 
H1B H 0.0444 1.0761 0.5859 0.249 Uiso 1 1 d R . . 
O2 O 0.0735(7) 0.8759(4) 0.5461(5) 0.133(3) Uani 1 1 d . A . 
O3 O 0.2278(4) 0.9124(3) 0.5709(3) 0.0599(12) Uani 1 1 d . A . 
O4 O 0.2967(4) 0.4725(3) 0.6401(4) 0.0732(16) Uani 1 1 d . . . 
O5 O 0.8102(3) 0.3185(3) 0.6648(2) 0.0500(11) Uani 1 1 d . . . 
O6 O 0.7191(4) 0.3511(3) 0.7946(2) 0.0507(11) Uani 1 1 d . . . 
O7 O 1.0014(4) 0.1811(3) 0.7285(2) 0.0486(11) Uani 1 1 d . . . 
O8 O 0.9133(3) 0.2271(2) 0.8564(2) 0.0428(10) Uani 1 1 d . . . 
O9 O 0.7436(3) 0.5133(3) 0.8929(2) 0.0420(10) Uani 1 1 d . . . 
O10 O 0.8747(3) 0.4436(3) 0.9516(2) 0.0394(9) Uani 1 1 d . . . 
O11 O 0.9249(4) 0.4835(3) 0.6725(2) 0.0471(11) Uani 1 1 d . . . 
O12 O 0.9642(3) 0.3979(2) 0.7719(2) 0.0352(9) Uani 1 1 d . . . 
O13 O 1.0387(4) 0.7847(3) 0.8913(3) 0.0552(12) Uani 1 1 d . . . 
O14 O 0.7732(4) 0.8600(3) 1.1092(3) 0.0680(14) Uani 1 1 d . . . 
O15 O 0.4264(5) 0.8761(4) 1.4531(4) 0.0860(18) Uani 1 1 d . . . 
H15 H 0.3638 0.8946 1.4861 0.129 Uiso 1 1 calc R . . 
O16 O 0.4205(5) 1.0291(3) 1.4396(3) 0.0852(18) Uani 1 1 d . . . 
C1 C 1.1994(5) 0.2543(4) 0.5765(4) 0.0477(16) Uani 1 1 d . . . 
H1A H 1.2178 0.2171 0.6175 0.057 Uiso 1 1 calc R . . 
C2 C 1.2853(5) 0.2551(4) 0.5059(4) 0.0477(16) Uani 1 1 d . . . 
H2 H 1.3598 0.2196 0.5008 0.057 Uiso 1 1 calc R . . 
C3 C 1.2607(5) 0.3083(4) 0.4434(3) 0.0364(13) Uani 1 1 d . . . 
C4 C 1.1472(5) 0.3616(4) 0.4555(3) 0.0429(15) Uani 1 1 d . . . 
H4 H 1.1264 0.3991 0.4155 0.051 Uiso 1 1 calc R . . 
C5 C 1.0670(5) 0.3579(4) 0.5270(3) 0.0411(14) Uani 1 1 d . . . 
H5 H 0.9921 0.3937 0.5341 0.049 Uiso 1 1 calc R . . 
C6 C 1.3457(5) 0.3106(4) 0.3651(3) 0.0397(14) Uani 1 1 d . . . 
C7 C 1.4346(5) 0.2334(4) 0.3334(4) 0.0454(15) Uani 1 1 d . . . 
H7 H 1.4460 0.1803 0.3634 0.054 Uiso 1 1 calc R . . 
C8 C 1.5071(5) 0.2346(4) 0.2568(3) 0.0429(15) Uani 1 1 d . . . 
H8 H 1.5660 0.1818 0.2364 0.052 Uiso 1 1 calc R . . 
C9 C 1.4935(5) 0.3123(4) 0.2105(3) 0.0364(13) Uani 1 1 d . . . 
C10 C 1.4048(5) 0.3910(4) 0.2434(4) 0.0457(15) Uani 1 1 d . . . 
H10 H 1.3940 0.4445 0.2138 0.055 Uiso 1 1 calc R . . 
C11 C 1.3335(5) 0.3897(4) 0.3194(3) 0.0469(16) Uani 1 1 d . . . 
H11 H 1.2759 0.4431 0.3406 0.056 Uiso 1 1 calc R . . 
C12 C 1.6822(5) 0.2675(4) 0.1036(3) 0.0428(15) Uani 1 1 d . . . 
H12 H 1.7147 0.2293 0.1390 0.051 Uiso 1 1 calc R . . 
C13 C 1.5674(5) 0.3153(4) 0.1280(3) 0.0346(13) Uani 1 1 d . . . 
C14 C 1.5264(5) 0.3681(4) 0.0705(3) 0.0445(15) Uani 1 1 d . . . 
H14 H 1.4497 0.4013 0.0831 0.053 Uiso 1 1 calc R . . 
C15 C 0.7491(5) 0.2758(4) 1.0271(3) 0.0418(14) Uani 1 1 d . . . 
H15A H 0.8265 0.2442 1.0132 0.050 Uiso 1 1 calc R . . 
C16 C 0.5961(5) 0.3725(5) 0.9954(3) 0.0454(15) Uani 1 1 d . . . 
H16 H 0.5645 0.4088 0.9586 0.054 Uiso 1 1 calc R . . 
C17 C 0.4590(7) 0.9486(5) 1.4149(5) 0.066(2) Uani 1 1 d . . . 
C18 C 0.5490(6) 0.9195(5) 1.3369(4) 0.0575(18) Uani 1 1 d . . . 
C19 C 0.6157(6) 0.9809(5) 1.3006(5) 0.063(2) Uani 1 1 d . . . 
H19 H 0.6101 1.0378 1.3277 0.076 Uiso 1 1 calc R . . 
C20 C 0.6902(6) 0.9604(5) 1.2255(5) 0.064(2) Uani 1 1 d . . . 
H20 H 0.7351 1.0025 1.2018 0.077 Uiso 1 1 calc R . . 
C21 C 0.6971(6) 0.8748(4) 1.1853(4) 0.0544(18) Uani 1 1 d . . . 
C22 C 0.6336(7) 0.8126(5) 1.2207(5) 0.078(3) Uani 1 1 d . . . 
H22 H 0.6393 0.7555 1.1940 0.094 Uiso 1 1 calc R . . 
C23 C 0.5613(7) 0.8344(5) 1.2958(5) 0.074(2) Uani 1 1 d . . . 
H23 H 0.5190 0.7910 1.3201 0.089 Uiso 1 1 calc R . . 
C24 C 0.7809(6) 0.7754(4) 1.0664(4) 0.0547(18) Uani 1 1 d . . . 
C25 C 0.8596(6) 0.6948(5) 1.0772(4) 0.0558(18) Uani 1 1 d . . . 
H25 H 0.9065 0.6965 1.1115 0.067 Uiso 1 1 calc R . . 
C26 C 0.8655(6) 0.6121(4) 1.0351(4) 0.0488(16) Uani 1 1 d . . . 
H26 H 0.9174 0.5571 1.0413 0.059 Uiso 1 1 calc R . . 
C27 C 0.7966(5) 0.6094(4) 0.9846(3) 0.0390(14) Uani 1 1 d . . . 
C28 C 0.7234(6) 0.6926(5) 0.9715(5) 0.064(2) Uani 1 1 d . . . 
H28 H 0.6800 0.6925 0.9346 0.077 Uiso 1 1 calc R . . 
C29 C 0.7162(6) 0.7754(5) 1.0140(5) 0.068(2) Uani 1 1 d . . . 
H29 H 0.6667 0.8311 1.0064 0.081 Uiso 1 1 calc R . . 
C30 C 0.8063(5) 0.5177(4) 0.9402(3) 0.0349(13) Uani 1 1 d . . . 
C31 C 0.9558(6) 0.9462(4) 0.9223(4) 0.0556(18) Uani 1 1 d . . . 
H31 H 0.9237 0.9308 0.9744 0.067 Uiso 1 1 calc R . . 
C32 C 1.0191(5) 0.8770(4) 0.8654(4) 0.0415(15) Uani 1 1 d . . . 
C33 C 1.0656(6) 0.8989(4) 0.7884(4) 0.0542(18) Uani 1 1 d . . . 
H33 H 1.1080 0.8508 0.7501 0.065 Uiso 1 1 calc R . . 
C34 C 1.0199(5) 0.7136(4) 0.8472(4) 0.0426(14) Uani 1 1 d . . . 
C35 C 0.9421(6) 0.7285(4) 0.8012(4) 0.0517(17) Uani 1 1 d . . . 
H35 H 0.9039 0.7898 0.7949 0.062 Uiso 1 1 calc R . . 
C36 C 0.9207(6) 0.6525(4) 0.7644(4) 0.0487(16) Uani 1 1 d . . . 
H36 H 0.8699 0.6628 0.7319 0.058 Uiso 1 1 calc R . . 
C37 C 0.9750(5) 0.5607(4) 0.7757(3) 0.0358(13) Uani 1 1 d . . . 
C38 C 1.0522(5) 0.5463(4) 0.8214(4) 0.0438(15) Uani 1 1 d . . . 
H38 H 1.0894 0.4849 0.8286 0.053 Uiso 1 1 calc R . . 
C39 C 1.0753(5) 0.6223(4) 0.8572(4) 0.0448(15) Uani 1 1 d . . . 
H39 H 1.1282 0.6120 0.8880 0.054 Uiso 1 1 calc R . . 
C40 C 0.9523(5) 0.4783(4) 0.7368(3) 0.0356(13) Uani 1 1 d . . . 
C41 C 0.7197(5) 0.3442(4) 0.7218(4) 0.0415(14) Uani 1 1 d . . . 
C42 C 0.6058(5) 0.3709(4) 0.7005(4) 0.0396(14) Uani 1 1 d . . . 
C43 C 0.6035(6) 0.3738(5) 0.6208(4) 0.0563(18) Uani 1 1 d . . . 
H43 H 0.6712 0.3526 0.5804 0.068 Uiso 1 1 calc R . . 
C44 C 0.4995(7) 0.4086(5) 0.6015(5) 0.067(2) Uani 1 1 d . . . 
H44 H 0.4975 0.4110 0.5480 0.080 Uiso 1 1 calc R . . 
C45 C 0.4014(6) 0.4389(4) 0.6604(5) 0.0560(18) Uani 1 1 d . . . 
C46 C 0.4013(6) 0.4335(5) 0.7391(5) 0.0594(19) Uani 1 1 d . . . 
H46 H 0.3326 0.4524 0.7791 0.071 Uiso 1 1 calc R . . 
C47 C 0.5037(5) 0.3997(5) 0.7591(4) 0.0511(16) Uani 1 1 d . . . 
H47 H 0.5039 0.3964 0.8128 0.061 Uiso 1 1 calc R . . 
C48 C 0.2714(6) 0.5663(4) 0.6214(4) 0.0504(16) Uani 1 1 d . . . 
C49 C 0.3349(6) 0.6324(5) 0.6303(5) 0.062(2) Uani 1 1 d . . . 
H49 H 0.4000 0.6141 0.6497 0.075 Uiso 1 1 calc R . . 
C50 C 0.3025(6) 0.7243(5) 0.6108(4) 0.0561(17) Uani 1 1 d . . . 
H50 H 0.3473 0.7673 0.6153 0.067 Uiso 1 1 calc R . . 
C51 C 0.2030(6) 0.7540(5) 0.5843(4) 0.0506(16) Uani 1 1 d . A . 
C52 C 0.1401(6) 0.6871(5) 0.5771(4) 0.0598(19) Uani 1 1 d . . . 
H52 H 0.0733 0.7056 0.5597 0.072 Uiso 1 1 calc R . . 
C53 C 0.1733(6) 0.5948(5) 0.5948(4) 0.0563(18) Uani 1 1 d . . . 
H53 H 0.1298 0.5513 0.5890 0.068 Uiso 1 1 calc R . . 
C54 C 0.1673(7) 0.8546(5) 0.5655(5) 0.067(2) Uani 1 1 d . . . 
C55 C 0.9650(5) 0.1648(4) 0.8021(4) 0.0383(14) Uani 1 1 d . . . 
C56 C 0.9853(5) 0.0636(4) 0.8236(3) 0.0351(13) Uani 1 1 d . . . 
C57 C 1.0497(6) -0.0080(4) 0.7673(4) 0.0498(16) Uani 1 1 d . . . 
H57 H 1.0824 0.0067 0.7151 0.060 Uiso 1 1 calc R . . 
C58 C 0.9399(6) 0.0403(4) 0.9011(4) 0.0537(18) Uani 1 1 d . . . 
H58 H 0.8980 0.0881 0.9398 0.064 Uiso 1 1 calc R . . 
N3 N -0.1230(10) 1.0038(8) 0.5965(7) 0.108(3) Uani 0.50 1 d PGU A -1 
C59 C -0.1634(12) 1.0889(6) 0.6422(8) 0.108(3) Uani 0.50 1 d PGU A -1 
H59 H -0.1387 1.1429 0.6225 0.130 Uiso 0.50 1 calc PR A -1 
C60 C -0.2408(13) 1.0931(6) 0.7174(9) 0.116(5) Uani 0.50 1 d PGU A -1 
H60 H -0.2679 1.1499 0.7480 0.139 Uiso 0.50 1 calc PR A -1 
C61 C -0.2778(13) 1.0122(8) 0.7469(8) 0.126(7) Uani 0.50 1 d PGU A -1 
C62 C -0.2374(12) 0.9272(6) 0.7012(9) 0.110(5) Uani 0.50 1 d PGU A -1 
H62 H -0.2621 0.8732 0.7209 0.132 Uiso 0.50 1 calc PR A -1 
C63 C -0.1600(11) 0.9230(5) 0.6259(8) 0.108(3) Uani 0.50 1 d PGU A -1 
H63 H -0.1330 0.8661 0.5953 0.130 Uiso 0.50 1 calc PR A -1 
C64 C -0.3708(15) 1.0082(11) 0.8438(9) 0.118(5) Uani 0.50 1 d PGU A -1 
C65 C -0.3582(13) 1.0608(9) 0.9067(12) 0.137(7) Uani 0.50 1 d PGU A -1 
H65 H -0.3050 1.0994 0.8968 0.164 Uiso 0.50 1 calc PR A -1 
C66 C -0.4251(17) 1.0557(12) 0.9843(10) 0.135(6) Uani 0.50 1 d PGU A -1 
H66 H -0.4167 1.0909 1.0264 0.162 Uiso 0.50 1 calc PR A -1 
C67 C -0.5046(18) 0.9980(15) 0.9990(10) 0.133(5) Uani 0.50 1 d PGU A -1 
C68 C -0.5173(14) 0.9454(12) 0.9362(12) 0.129(6) Uani 0.50 1 d PGU A -1 
H68 H -0.5705 0.9068 0.9460 0.155 Uiso 0.50 1 calc PR A -1 
C69 C -0.4504(15) 0.9505(9) 0.8585(10) 0.132(6) Uani 0.50 1 d PGU A -1 
H69 H -0.4588 0.9153 0.8165 0.159 Uiso 0.50 1 calc PR A -1 
C70 C -0.5818(15) 0.9916(14) 1.0897(11) 0.134(6) Uani 0.50 1 d PGU A -1 
C71 C -0.6156(18) 1.0683(10) 1.1451(15) 0.176(8) Uani 0.50 1 d PGU A -1 
H71 H -0.5928 1.1247 1.1308 0.211 Uiso 0.50 1 calc PR A -1 
C72 C -0.6836(18) 1.0607(14) 1.2219(13) 0.183(9) Uani 0.50 1 d PGU A -1 
H72 H -0.7062 1.1120 1.2590 0.219 Uiso 0.50 1 calc PR A -1 
N4 N -0.7178(14) 0.9764(19) 1.2433(11) 0.192(10) Uani 0.50 1 d PGU A -1 
C73 C -0.6840(17) 0.8997(13) 1.1879(16) 0.184(9) Uani 0.50 1 d PGU A -1 
H73 H -0.7069 0.8433 1.2022 0.221 Uiso 0.50 1 calc PR A -1 
C74 C -0.6160(17) 0.9073(11) 1.1111(14) 0.181(9) Uani 0.50 1 d PGU A -1 
H74 H -0.5934 0.8560 1.0740 0.217 Uiso 0.50 1 calc PR A -1 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Co1 O8 2.056(4) . ? 
Co1 O6 2.056(4) . ? 
Co1 N2 2.125(4) . ? 
Co1 O10 2.136(4) . ? 
Co1 O9 2.143(4) . ? 
Co1 O12 2.208(4) . ? 
Co1 C30 2.479(6) . ? 
Co2 O5 1.964(4) . ? 
Co2 O7 1.965(4) . ? 
Co2 O12 1.977(4) . ? 
Co2 N1 2.025(4) . ? 
Co3 N3 1.929(13) 2_576 ? 
Co3 N3 1.929(13) . ? 
Co3 O2 2.079(6) . ? 
Co3 O2 2.079(6) 2_576 ? 
Co3 O1 2.117(7) . ? 
Co3 O1 2.117(7) 2_576 ? 
N1 C1 1.337(7) . ? 
N1 C5 1.344(7) . ? 
N2 C16 1.337(7) . ? 
N2 C15 1.340(7) . ? 
O1 H1C 0.8201 . ? 
O1 H1B 0.8682 . ? 
O2 C54 1.257(9) . ? 
O3 C54 1.249(8) . ? 
O4 C48 1.381(7) . ? 
O4 C45 1.404(8) . ? 
O5 C41 1.267(7) . ? 
O6 C41 1.259(7) . ? 
O7 C55 1.272(7) . ? 
O8 C55 1.246(7) . ? 
O9 C30 1.268(7) . ? 
O10 C30 1.260(6) . ? 
O11 C40 1.238(7) . ? 
O12 C40 1.304(6) . ? 
O13 C34 1.377(7) . ? 
O13 C32 1.397(6) . ? 
O14 C21 1.388(8) . ? 
O14 C24 1.407(7) . ? 
O15 C17 1.315(8) . ? 
O15 H15 0.8200 . ? 
O16 C17 1.195(8) . ? 
C1 C2 1.392(8) . ? 
C1 H1A 0.9300 . ? 
C2 C3 1.380(8) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.402(8) . ? 
C3 C6 1.484(7) . ? 
C4 C5 1.375(7) . ? 
C4 H4 0.9300 . ? 
C5 H5 0.9300 . ? 
C6 C7 1.383(8) . ? 
C6 C11 1.389(8) . ? 
C7 C8 1.392(8) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.380(8) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.400(8) . ? 
C9 C13 1.484(7) . ? 
C10 C11 1.379(8) . ? 
C10 H10 0.9300 . ? 
C11 H11 0.9300 . ? 
C12 C15 1.382(7) 1_654 ? 
C12 C13 1.385(8) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.381(8) . ? 
C14 C16 1.366(8) 1_654 ? 
C14 H14 0.9300 . ? 
C15 C12 1.382(7) 1_456 ? 
C15 H15A 0.9300 . ? 
C16 C14 1.366(8) 1_456 ? 
C16 H16 0.9300 . ? 
C17 C18 1.500(10) . ? 
C18 C19 1.375(9) . ? 
C18 C23 1.385(9) . ? 
C19 C20 1.372(9) . ? 
C19 H19 0.9300 . ? 
C20 C21 1.400(9) . ? 
C20 H20 0.9300 . ? 
C21 C22 1.356(9) . ? 
C22 C23 1.364(10) . ? 
C22 H22 0.9300 . ? 
C23 H23 0.9300 . ? 
C24 C29 1.349(10) . ? 
C24 C25 1.390(9) . ? 
C25 C26 1.384(9) . ? 
C25 H25 0.9300 . ? 
C26 C27 1.369(8) . ? 
C26 H26 0.9300 . ? 
C27 C28 1.394(8) . ? 
C27 C30 1.503(8) . ? 
C28 C29 1.383(9) . ? 
C28 H28 0.9300 . ? 
C29 H29 0.9300 . ? 
C31 C32 1.362(9) . ? 
C31 C58 1.393(8) 1_565 ? 
C31 H31 0.9300 . ? 
C32 C33 1.369(8) . ? 
C33 C57 1.380(8) 1_565 ? 
C33 H33 0.9300 . ? 
C34 C35 1.374(8) . ? 
C34 C39 1.381(8) . ? 
C35 C36 1.379(8) . ? 
C35 H35 0.9300 . ? 
C36 C37 1.388(8) . ? 
C36 H36 0.9300 . ? 
C37 C38 1.366(8) . ? 
C37 C40 1.482(8) . ? 
C38 C39 1.379(8) . ? 
C38 H38 0.9300 . ? 
C39 H39 0.9300 . ? 
C41 C42 1.506(8) . ? 
C42 C47 1.376(8) . ? 
C42 C43 1.383(9) . ? 
C43 C44 1.391(9) . ? 
C43 H43 0.9300 . ? 
C44 C45 1.349(10) . ? 
C44 H44 0.9300 . ? 
C45 C46 1.361(10) . ? 
C46 C47 1.376(9) . ? 
C46 H46 0.9300 . ? 
C47 H47 0.9300 . ? 
C48 C53 1.378(8) . ? 
C48 C49 1.389(9) . ? 
C49 C50 1.368(9) . ? 
C49 H49 0.9300 . ? 
C50 C51 1.394(9) . ? 
C50 H50 0.9300 . ? 
C51 C52 1.386(9) . ? 
C51 C54 1.486(9) . ? 
C52 C53 1.367(9) . ? 
C52 H52 0.9300 . ? 
C53 H53 0.9300 . ? 
C55 C56 1.492(7) . ? 
C56 C58 1.381(8) . ? 
C56 C57 1.381(8) . ? 
C57 C33 1.380(8) 1_545 ? 
C57 H57 0.9300 . ? 
C58 C31 1.393(8) 1_545 ? 
C58 H58 0.9300 . ? 
N3 C59 1.3900 . ? 
N3 C63 1.3900 . ? 
C59 C60 1.3900 . ? 
C59 H59 0.9300 . ? 
C60 C61 1.3900 . ? 
C60 H60 0.9300 . ? 
C61 C62 1.3900 . ? 
C61 C64 1.774(19) . ? 
C62 C63 1.3900 . ? 
C62 H62 0.9300 . ? 
C63 H63 0.9300 . ? 
C64 C65 1.3900 . ? 
C64 C69 1.3900 . ? 
C65 C66 1.3900 . ? 
C65 H65 0.9300 . ? 
C66 C67 1.3900 . ? 
C66 H66 0.9300 . ? 
C67 C68 1.3900 . ? 
C67 C70 1.62(3) . ? 
C68 C69 1.3900 . ? 
C68 H68 0.9300 . ? 
C69 H69 0.9300 . ? 
C70 C71 1.3900 . ? 
C70 C74 1.3900 . ? 
C71 C72 1.3900 . ? 
C71 H71 0.9300 . ? 
C72 N4 1.3900 . ? 
C72 H72 0.9300 . ? 
N4 C73 1.3900 . ? 
C73 C74 1.3900 . ? 
C73 H73 0.9300 . ? 
C74 H74 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 
O8 Co1 O6 96.99(18) . . ? 
O8 Co1 N2 87.40(16) . . ? 
O6 Co1 N2 93.83(18) . . ? 
O8 Co1 O10 109.85(16) . . ? 
O6 Co1 O10 153.02(16) . . ? 
N2 Co1 O10 84.84(17) . . ? 
O8 Co1 O9 171.14(17) . . ? 
O6 Co1 O9 91.87(17) . . ? 
N2 Co1 O9 92.15(16) . . ? 
O10 Co1 O9 61.31(15) . . ? 
O8 Co1 O12 87.90(14) . . ? 
O6 Co1 O12 95.19(16) . . ? 
N2 Co1 O12 170.27(17) . . ? 
O10 Co1 O12 88.76(14) . . ? 
O9 Co1 O12 91.18(14) . . ? 
O8 Co1 C30 140.38(19) . . ? 
O6 Co1 C30 122.61(19) . . ? 
N2 Co1 C30 88.70(18) . . ? 
O10 Co1 C30 30.55(16) . . ? 
O9 Co1 C30 30.76(16) . . ? 
O12 Co1 C30 89.49(15) . . ? 
O5 Co2 O7 106.83(19) . . ? 
O5 Co2 O12 115.29(17) . . ? 
O7 Co2 O12 105.53(17) . . ? 
O5 Co2 N1 112.95(19) . . ? 
O7 Co2 N1 103.16(18) . . ? 
O12 Co2 N1 111.89(18) . . ? 
N3 Co3 N3 180.0 2_576 . ? 
N3 Co3 O2 97.4(4) 2_576 . ? 
N3 Co3 O2 82.6(4) . . ? 
N3 Co3 O2 82.6(4) 2_576 2_576 ? 
N3 Co3 O2 97.4(4) . 2_576 ? 
O2 Co3 O2 180.0(4) . 2_576 ? 
N3 Co3 O1 81.0(5) 2_576 . ? 
N3 Co3 O1 99.0(5) . . ? 
O2 Co3 O1 90.0(2) . . ? 
O2 Co3 O1 90.0(2) 2_576 . ? 
N3 Co3 O1 99.0(5) 2_576 2_576 ? 
N3 Co3 O1 81.0(5) . 2_576 ? 
O2 Co3 O1 90.0(2) . 2_576 ? 
O2 Co3 O1 90.0(2) 2_576 2_576 ? 
O1 Co3 O1 179.999(1) . 2_576 ? 
C1 N1 C5 117.8(5) . . ? 
C1 N1 Co2 124.8(4) . . ? 
C5 N1 Co2 117.4(4) . . ? 
C16 N2 C15 116.3(5) . . ? 
C16 N2 Co1 121.3(4) . . ? 
C15 N2 Co1 120.2(4) . . ? 
Co3 O1 H1C 110.8 . . ? 
Co3 O1 H1B 77.0 . . ? 
H1C O1 H1B 167.3 . . ? 
C54 O2 Co3 129.6(6) . . ? 
C48 O4 C45 117.5(5) . . ? 
C41 O5 Co2 118.4(4) . . ? 
C41 O6 Co1 142.5(4) . . ? 
C55 O7 Co2 121.9(4) . . ? 
C55 O8 Co1 138.9(4) . . ? 
C30 O9 Co1 89.4(3) . . ? 
C30 O10 Co1 89.9(3) . . ? 
C40 O12 Co2 102.3(3) . . ? 
C40 O12 Co1 121.2(3) . . ? 
Co2 O12 Co1 98.28(15) . . ? 
C34 O13 C32 118.6(5) . . ? 
C21 O14 C24 116.6(5) . . ? 
C17 O15 H15 109.5 . . ? 
N1 C1 C2 122.1(6) . . ? 
N1 C1 H1A 119.0 . . ? 
C2 C1 H1A 119.0 . . ? 
C3 C2 C1 120.6(6) . . ? 
C3 C2 H2 119.7 . . ? 
C1 C2 H2 119.7 . . ? 
C2 C3 C4 116.8(5) . . ? 
C2 C3 C6 124.1(5) . . ? 
C4 C3 C6 119.1(5) . . ? 
C5 C4 C3 119.5(5) . . ? 
C5 C4 H4 120.2 . . ? 
C3 C4 H4 120.2 . . ? 
N1 C5 C4 123.2(5) . . ? 
N1 C5 H5 118.4 . . ? 
C4 C5 H5 118.4 . . ? 
C7 C6 C11 118.1(5) . . ? 
C7 C6 C3 121.8(5) . . ? 
C11 C6 C3 120.1(5) . . ? 
C6 C7 C8 120.6(5) . . ? 
C6 C7 H7 119.7 . . ? 
C8 C7 H7 119.7 . . ? 
C9 C8 C7 121.5(5) . . ? 
C9 C8 H8 119.3 . . ? 
C7 C8 H8 119.3 . . ? 
C8 C9 C10 117.8(5) . . ? 
C8 C9 C13 123.0(5) . . ? 
C10 C9 C13 119.2(5) . . ? 
C11 C10 C9 120.5(5) . . ? 
C11 C10 H10 119.7 . . ? 
C9 C10 H10 119.7 . . ? 
C10 C11 C6 121.5(5) . . ? 
C10 C11 H11 119.2 . . ? 
C6 C11 H11 119.2 . . ? 
C15 C12 C13 120.8(6) 1_654 . ? 
C15 C12 H12 119.6 1_654 . ? 
C13 C12 H12 119.6 . . ? 
C14 C13 C12 115.2(5) . . ? 
C14 C13 C9 121.8(5) . . ? 
C12 C13 C9 122.9(5) . . ? 
C16 C14 C13 121.4(5) 1_654 . ? 
C16 C14 H14 119.3 1_654 . ? 
C13 C14 H14 119.3 . . ? 
N2 C15 C12 122.9(5) . 1_456 ? 
N2 C15 H15A 118.6 . . ? 
C12 C15 H15A 118.6 1_456 . ? 
N2 C16 C14 123.4(6) . 1_456 ? 
N2 C16 H16 118.3 . . ? 
C14 C16 H16 118.3 1_456 . ? 
O16 C17 O15 123.5(7) . . ? 
O16 C17 C18 123.7(7) . . ? 
O15 C17 C18 112.8(6) . . ? 
C19 C18 C23 117.7(6) . . ? 
C19 C18 C17 120.3(6) . . ? 
C23 C18 C17 121.8(7) . . ? 
C20 C19 C18 121.7(6) . . ? 
C20 C19 H19 119.2 . . ? 
C18 C19 H19 119.2 . . ? 
C19 C20 C21 118.5(6) . . ? 
C19 C20 H20 120.7 . . ? 
C21 C20 H20 120.7 . . ? 
C22 C21 O14 124.3(6) . . ? 
C22 C21 C20 120.7(6) . . ? 
O14 C21 C20 115.0(6) . . ? 
C21 C22 C23 119.5(6) . . ? 
C21 C22 H22 120.3 . . ? 
C23 C22 H22 120.3 . . ? 
C22 C23 C18 121.9(7) . . ? 
C22 C23 H23 119.0 . . ? 
C18 C23 H23 119.0 . . ? 
C29 C24 C25 122.0(6) . . ? 
C29 C24 O14 119.7(6) . . ? 
C25 C24 O14 118.3(7) . . ? 
C26 C25 C24 117.5(7) . . ? 
C26 C25 H25 121.2 . . ? 
C24 C25 H25 121.2 . . ? 
C27 C26 C25 121.4(6) . . ? 
C27 C26 H26 119.3 . . ? 
C25 C26 H26 119.3 . . ? 
C26 C27 C28 119.6(6) . . ? 
C26 C27 C30 119.4(5) . . ? 
C28 C27 C30 120.9(6) . . ? 
C29 C28 C27 119.2(7) . . ? 
C29 C28 H28 120.4 . . ? 
C27 C28 H28 120.4 . . ? 
C24 C29 C28 120.1(6) . . ? 
C24 C29 H29 119.9 . . ? 
C28 C29 H29 119.9 . . ? 
O10 C30 O9 119.3(5) . . ? 
O10 C30 C27 120.0(5) . . ? 
O9 C30 C27 120.7(5) . . ? 
O10 C30 Co1 59.5(3) . . ? 
O9 C30 Co1 59.8(3) . . ? 
C27 C30 Co1 179.3(4) . . ? 
C32 C31 C58 118.9(6) . 1_565 ? 
C32 C31 H31 120.6 . . ? 
C58 C31 H31 120.6 1_565 . ? 
C31 C32 C33 120.9(5) . . ? 
C31 C32 O13 116.4(6) . . ? 
C33 C32 O13 122.6(6) . . ? 
C32 C33 C57 120.2(6) . 1_565 ? 
C32 C33 H33 119.9 . . ? 
C57 C33 H33 119.9 1_565 . ? 
C35 C34 O13 123.5(5) . . ? 
C35 C34 C39 119.7(6) . . ? 
O13 C34 C39 116.5(6) . . ? 
C34 C35 C36 120.0(6) . . ? 
C34 C35 H35 120.0 . . ? 
C36 C35 H35 120.0 . . ? 
C35 C36 C37 120.1(6) . . ? 
C35 C36 H36 119.9 . . ? 
C37 C36 H36 119.9 . . ? 
C38 C37 C36 119.6(5) . . ? 
C38 C37 C40 119.7(5) . . ? 
C36 C37 C40 120.7(6) . . ? 
C37 C38 C39 120.4(5) . . ? 
C37 C38 H38 119.8 . . ? 
C39 C38 H38 119.8 . . ? 
C38 C39 C34 120.2(6) . . ? 
C38 C39 H39 119.9 . . ? 
C34 C39 H39 119.9 . . ? 
O11 C40 O12 120.0(5) . . ? 
O11 C40 C37 122.2(5) . . ? 
O12 C40 C37 117.8(5) . . ? 
O6 C41 O5 124.4(6) . . ? 
O6 C41 C42 118.2(5) . . ? 
O5 C41 C42 117.5(5) . . ? 
C47 C42 C43 118.9(6) . . ? 
C47 C42 C41 120.9(6) . . ? 
C43 C42 C41 120.1(6) . . ? 
C42 C43 C44 119.7(7) . . ? 
C42 C43 H43 120.1 . . ? 
C44 C43 H43 120.1 . . ? 
C45 C44 C43 119.9(7) . . ? 
C45 C44 H44 120.1 . . ? 
C43 C44 H44 120.1 . . ? 
C44 C45 C46 121.2(7) . . ? 
C44 C45 O4 119.4(7) . . ? 
C46 C45 O4 119.3(7) . . ? 
C45 C46 C47 119.4(7) . . ? 
C45 C46 H46 120.3 . . ? 
C47 C46 H46 120.3 . . ? 
C46 C47 C42 120.8(6) . . ? 
C46 C47 H47 119.6 . . ? 
C42 C47 H47 119.6 . . ? 
C53 C48 O4 116.0(6) . . ? 
C53 C48 C49 119.2(6) . . ? 
O4 C48 C49 124.7(6) . . ? 
C50 C49 C48 120.6(7) . . ? 
C50 C49 H49 119.7 . . ? 
C48 C49 H49 119.7 . . ? 
C49 C50 C51 120.6(7) . . ? 
C49 C50 H50 119.7 . . ? 
C51 C50 H50 119.7 . . ? 
C52 C51 C50 117.8(6) . . ? 
C52 C51 C54 122.3(6) . . ? 
C50 C51 C54 119.9(6) . . ? 
C53 C52 C51 121.9(6) . . ? 
C53 C52 H52 119.1 . . ? 
C51 C52 H52 119.1 . . ? 
C52 C53 C48 119.9(6) . . ? 
C52 C53 H53 120.1 . . ? 
C48 C53 H53 120.1 . . ? 
O3 C54 O2 124.0(7) . . ? 
O3 C54 C51 120.5(7) . . ? 
O2 C54 C51 115.5(7) . . ? 
O8 C55 O7 124.5(5) . . ? 
O8 C55 C56 118.6(5) . . ? 
O7 C55 C56 116.9(5) . . ? 
C58 C56 C57 118.8(5) . . ? 
C58 C56 C55 119.9(5) . . ? 
C57 C56 C55 121.3(5) . . ? 
C33 C57 C56 120.1(6) 1_545 . ? 
C33 C57 H57 119.9 1_545 . ? 
C56 C57 H57 119.9 . . ? 
C56 C58 C31 121.0(6) . 1_545 ? 
C56 C58 H58 119.5 . . ? 
C31 C58 H58 119.5 1_545 . ? 
C59 N3 C63 120.0 . . ? 
C59 N3 Co3 117.1(7) . . ? 
C63 N3 Co3 122.3(7) . . ? 
N3 C59 C60 120.0 . . ? 
N3 C59 H59 120.0 . . ? 
C60 C59 H59 120.0 . . ? 
C61 C60 C59 120.0 . . ? 
C61 C60 H60 120.0 . . ? 
C59 C60 H60 120.0 . . ? 
C62 C61 C60 120.0 . . ? 
C62 C61 C64 116.2(9) . . ? 
C60 C61 C64 123.8(9) . . ? 
C61 C62 C63 120.0 . . ? 
C61 C62 H62 120.0 . . ? 
C63 C62 H62 120.0 . . ? 
C62 C63 N3 120.0 . . ? 
C62 C63 H63 120.0 . . ? 
N3 C63 H63 120.0 . . ? 
C65 C64 C69 120.0 . . ? 
C65 C64 C61 118.1(12) . . ? 
C69 C64 C61 121.8(12) . . ? 
C66 C65 C64 120.0 . . ? 
C66 C65 H65 120.0 . . ? 
C64 C65 H65 120.0 . . ? 
C65 C66 C67 120.0 . . ? 
C65 C66 H66 120.0 . . ? 
C67 C66 H66 120.0 . . ? 
C68 C67 C66 120.0 . . ? 
C68 C67 C70 120.1(14) . . ? 
C66 C67 C70 119.9(14) . . ? 
C67 C68 C69 120.0 . . ? 
C67 C68 H68 120.0 . . ? 
C69 C68 H68 120.0 . . ? 
C68 C69 C64 120.0 . . ? 
C68 C69 H69 120.0 . . ? 
C64 C69 H69 120.0 . . ? 
C71 C70 C74 120.0 . . ? 
C71 C70 C67 121.6(17) . . ? 
C74 C70 C67 118.4(17) . . ? 
C70 C71 C72 120.0 . . ? 
C70 C71 H71 120.0 . . ? 
C72 C71 H71 120.0 . . ? 
N4 C72 C71 120.0 . . ? 
N4 C72 H72 120.0 . . ? 
C71 C72 H72 120.0 . . ? 
C72 N4 C73 120.0 . . ? 
C74 C73 N4 120.0 . . ? 
C74 C73 H73 120.0 . . ? 
N4 C73 H73 120.0 . . ? 
C73 C74 C70 120.0 . . ? 
C73 C74 H74 120.0 . . ? 
C70 C74 H74 120.0 . . ? 
 
_diffrn_measured_fraction_theta_max    0.990 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.990 
_refine_diff_density_max    1.447 
_refine_diff_density_min   -1.308 
_refine_diff_density_rms    0.082

 
data_7
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C126H108N10Ni4O29' 
_chemical_formula_weight          2450.98 
 
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' 
 'Ni'  'Ni'   0.3393   1.1124 
 '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                    11.624(2) 
_cell_length_b                    13.395(3) 
_cell_length_c                    21.378(4) 
_cell_angle_alpha                 108.23(3) 
_cell_angle_beta                  96.32(3) 
_cell_angle_gamma                 103.03(3) 
_cell_volume                      3020.9(10) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used           11701
_cell_measurement_theta_min             3.0022
_cell_measurement_theta_max             27.5165
 
_exptl_crystal_description        block
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.347 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1268 
_exptl_absorpt_coefficient_mu     0.693 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8682 
_exptl_absorpt_correction_T_max   0.8739 
_exptl_absorpt_process_details    sadabs
 
_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             10888 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.1542 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          3.00 
_diffrn_reflns_theta_max          25.35 
_reflns_number_total              10890 
_reflns_number_gt                 6191 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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. 
 
 Twin treatment of 7 was carried out using PLATON resulting in a corresponding 
 HKLF-5 file used for the refinement. The ratios of the two twin components 
 were refined to 0.21 to 0.79. This structure also contained significant void 
 space, which may contain some solvent molecules. Attempts failed to locate 
 them due to the weak diffraction of the crystal used.
; 
 
_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)+(0.1198P)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     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10890 
_refine_ls_number_parameters      778 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1160 
_refine_ls_R_factor_gt            0.0848 
_refine_ls_wR_factor_ref          0.2634 
_refine_ls_wR_factor_gt           0.2499 
_refine_ls_goodness_of_fit_ref    1.024 
_refine_ls_restrained_S_all       1.024 
_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 
Ni1 Ni 0.51739(8) 0.36318(7) -0.08464(5) 0.0293(3) Uani 1 1 d . . . 
Ni2 Ni 0.90426(9) 0.30028(8) 0.61212(5) 0.0349(3) Uani 1 1 d . . . 
O1 O 0.5532(5) 0.4144(4) 0.0178(2) 0.0408(13) Uani 1 1 d . . . 
O2 O 0.5934(5) 0.5568(4) 0.1142(2) 0.0377(13) Uani 1 1 d . . . 
O3 O 0.6952(7) 0.1615(5) 0.2002(3) 0.063(2) Uani 1 1 d . . . 
O4 O 0.6617(7) 0.1439(7) 0.4914(3) 0.096(3) Uani 1 1 d . . . 
O5 O 0.8483(5) 0.2486(4) 0.5089(2) 0.0424(14) Uani 1 1 d . . . 
O6 O 0.9635(6) 0.1625(4) 0.6050(3) 0.0502(15) Uani 1 1 d . . . 
O7 O 0.6243(5) 0.2490(4) -0.0917(3) 0.0421(13) Uani 1 1 d . . . 
O8 O 0.5281(5) 0.2621(4) -0.1819(3) 0.0413(13) Uani 1 1 d . . . 
O9 O 0.8027(10) -0.0894(7) -0.3131(5) 0.126(4) Uani 1 1 d . . . 
O10 O 0.8479(5) -0.5621(4) -0.3779(3) 0.0438(14) Uani 1 1 d . . . 
O11 O 0.6883(6) -0.5877(5) -0.3291(4) 0.068(2) Uani 1 1 d . . . 
O4W O 0.4649(10) 0.3068(12) 0.6945(7) 0.178(6) Uani 1 1 d . . . 
O21 O 0.7359(5) 0.2182(4) 0.6224(3) 0.0461(14) Uani 1 1 d . . . 
H21A H 0.6849 0.2460 0.6112 0.055 Uiso 1 1 d R . . 
H21B H 0.7804 0.1765 0.5982 0.055 Uiso 1 1 d R . . 
N1 N 0.6605(5) 0.4877(5) -0.0864(3) 0.0355(15) Uani 1 1 d . . . 
N2 N 0.3716(5) 0.2362(5) -0.0859(3) 0.0352(15) Uani 1 1 d . . . 
N3 N 1.0708(6) 0.3772(5) 0.5967(3) 0.0378(16) Uani 1 1 d . . . 
N4 N 0.9605(6) 0.3523(5) 0.7164(3) 0.0411(16) Uani 1 1 d . . . 
N6 N 0.9454(11) -0.0186(7) 0.5692(5) 0.084(3) Uani 1 1 d . . . 
C1 C 1.0813(7) 0.5574(7) 0.9735(4) 0.043(2) Uani 1 1 d . . . 
H1 H 1.1359 0.5979 0.9558 0.052 Uiso 1 1 calc R . . 
C2 C 0.9988(7) 0.4627(7) 0.9305(4) 0.041(2) Uani 1 1 d . . . 
C3 C 0.9145(8) 0.4059(7) 0.9584(4) 0.048(2) Uani 1 1 d . . . 
H3 H 0.8556 0.3432 0.9307 0.058 Uiso 1 1 calc R . . 
C4 C 0.9331(8) 0.2826(7) 0.7492(4) 0.054(2) Uani 1 1 d . . . 
H4 H 0.9028 0.2084 0.7242 0.065 Uiso 1 1 calc R . . 
C5 C 0.9474(8) 0.3148(7) 0.8174(4) 0.047(2) Uani 1 1 d . . . 
H5 H 0.9257 0.2624 0.8372 0.056 Uiso 1 1 calc R . . 
C6 C 0.9935(7) 0.4236(7) 0.8580(4) 0.0392(19) Uani 1 1 d . . . 
C7 C 1.0287(8) 0.4962(7) 0.8230(4) 0.044(2) Uani 1 1 d . . . 
H7 H 1.0635 0.5703 0.8469 0.053 Uiso 1 1 calc R . . 
C8 C 1.0123(8) 0.4588(7) 0.7549(4) 0.044(2) Uani 1 1 d . . . 
H8 H 1.0376 0.5084 0.7337 0.053 Uiso 1 1 calc R . . 
C9 C 0.9041(11) 0.0683(9) 0.5736(5) 0.068(3) Uani 1 1 d . . . 
H9 H 0.8261 0.0565 0.5515 0.082 Uiso 1 1 calc R . . 
C10 C 1.0608(11) -0.0039(11) 0.6092(8) 0.104(5) Uani 1 1 d . . . 
H10A H 1.1109 0.0686 0.6182 0.156 Uiso 1 1 calc R . . 
H10B H 1.0989 -0.0565 0.5850 0.156 Uiso 1 1 calc R . . 
H10C H 1.0493 -0.0140 0.6508 0.156 Uiso 1 1 calc R . . 
C11 C 0.8725(15) -0.1278(9) 0.5294(7) 0.128(6) Uani 1 1 d . . . 
H11A H 0.8134 -0.1519 0.5535 0.191 Uiso 1 1 calc R . . 
H11B H 0.9228 -0.1764 0.5207 0.191 Uiso 1 1 calc R . . 
H11C H 0.8327 -0.1277 0.4877 0.191 Uiso 1 1 calc R . . 
C12 C 1.0768(7) 0.4300(6) 0.5531(4) 0.0382(19) Uani 1 1 d . . . 
H12 H 1.0071 0.4444 0.5367 0.046 Uiso 1 1 calc R . . 
C13 C 1.1798(7) 0.4642(8) 0.5310(4) 0.050(2) Uani 1 1 d . . . 
H13 H 1.1784 0.5019 0.5012 0.059 Uiso 1 1 calc R . . 
C14 C 1.2836(7) 0.4439(7) 0.5519(4) 0.044(2) Uani 1 1 d . . . 
C15 C 1.2805(8) 0.3954(7) 0.6005(4) 0.050(2) Uani 1 1 d . . . 
H15 H 1.3508 0.3856 0.6198 0.060 Uiso 1 1 calc R . . 
C16 C 1.1740(8) 0.3617(7) 0.6206(4) 0.048(2) Uani 1 1 d . . . 
H16 H 1.1741 0.3268 0.6519 0.058 Uiso 1 1 calc R . . 
C17 C 1.4235(8) 0.5659(7) 0.5086(5) 0.051(2) Uani 1 1 d . . . 
H17 H 1.3733 0.6119 0.5148 0.062 Uiso 1 1 calc R . . 
C18 C 1.3961(7) 0.4742(7) 0.5262(4) 0.046(2) Uani 1 1 d . . . 
C19 C 1.4751(8) 0.4091(7) 0.5184(5) 0.052(2) Uani 1 1 d . . . 
H19 H 1.4598 0.3481 0.5314 0.063 Uiso 1 1 calc R . . 
C20 C 0.7489(9) 0.1946(7) 0.4729(4) 0.050(2) Uani 1 1 d . . . 
C21 C 0.7319(8) 0.1910(7) 0.4007(4) 0.044(2) Uani 1 1 d . . . 
C22 C 0.6332(10) 0.1203(10) 0.3549(5) 0.092(5) Uani 1 1 d . . . 
H22 H 0.5748 0.0755 0.3680 0.110 Uiso 1 1 calc R . . 
C23 C 0.6196(11) 0.1150(10) 0.2877(5) 0.088(4) Uani 1 1 d . . . 
H23 H 0.5515 0.0678 0.2565 0.106 Uiso 1 1 calc R . . 
C24 C 0.7046(9) 0.1781(7) 0.2689(4) 0.054(2) Uani 1 1 d . . . 
C25 C 0.8051(9) 0.2487(8) 0.3128(4) 0.064(3) Uani 1 1 d . . . 
H25 H 0.8643 0.2921 0.2992 0.077 Uiso 1 1 calc R . . 
C26 C 0.8153(8) 0.2528(8) 0.3798(4) 0.057(3) Uani 1 1 d . . . 
H26 H 0.8830 0.3007 0.4110 0.069 Uiso 1 1 calc R . . 
C27 C 0.6266(7) 0.3892(6) 0.1161(4) 0.0307(17) Uani 1 1 d . . . 
C28 C 0.6570(6) 0.2941(6) 0.0799(4) 0.0301(16) Uani 1 1 d . . . 
H28 H 0.6598 0.2784 0.0346 0.036 Uiso 1 1 calc R . . 
C29 C 0.6826(8) 0.2244(7) 0.1117(4) 0.045(2) Uani 1 1 d . . . 
H29 H 0.7061 0.1637 0.0881 0.054 Uiso 1 1 calc R . . 
C30 C 0.6743(8) 0.2427(7) 0.1754(4) 0.049(2) Uani 1 1 d . . . 
C31 C 0.6498(9) 0.3365(7) 0.2141(4) 0.051(2) Uani 1 1 d . . . 
H31 H 0.6494 0.3505 0.2595 0.061 Uiso 1 1 calc R . . 
C32 C 0.6253(8) 0.4108(7) 0.1834(4) 0.048(2) Uani 1 1 d . . . 
H32 H 0.6083 0.4742 0.2086 0.057 Uiso 1 1 calc R . . 
C33 C 0.5898(7) 0.4587(6) 0.0800(3) 0.0317(17) Uani 1 1 d . . . 
C34 C 0.6876(8) 0.4965(6) -0.1445(4) 0.049(2) Uani 1 1 d . . . 
H34 H 0.6470 0.4400 -0.1842 0.059 Uiso 1 1 calc R . . 
C35 C 0.7722(8) 0.5843(7) -0.1491(4) 0.052(2) Uani 1 1 d . . . 
H35 H 0.7853 0.5867 -0.1909 0.063 Uiso 1 1 calc R . . 
C36 C 0.8375(7) 0.6691(6) -0.0902(4) 0.0342(17) Uani 1 1 d . . . 
C37 C 0.8099(8) 0.6594(6) -0.0314(4) 0.047(2) Uani 1 1 d . . . 
H37 H 0.8496 0.7143 0.0092 0.057 Uiso 1 1 calc R . . 
C38 C 0.7239(8) 0.5692(6) -0.0313(4) 0.048(2) Uani 1 1 d . . . 
H38 H 0.7095 0.5655 0.0100 0.057 Uiso 1 1 calc R . . 
C39 C -0.0635(9) -0.2095(7) -0.1498(4) 0.055(3) Uani 1 1 d . . . 
H39 H -0.1168 -0.2541 -0.1896 0.066 Uiso 1 1 calc R . . 
C40 C 0.0214(8) -0.1184(7) -0.1488(4) 0.055(3) Uani 1 1 d . . . 
H40 H 0.0242 -0.1028 -0.1882 0.066 Uiso 1 1 calc R . . 
C41 C 0.1031(7) -0.0492(6) -0.0905(4) 0.0400(19) Uani 1 1 d . . . 
C42 C 0.0953(9) -0.0748(8) -0.0347(5) 0.066(3) Uani 1 1 d . . . 
H42 H 0.1482 -0.0303 0.0053 0.079 Uiso 1 1 calc R . . 
C43 C 0.0109(9) -0.1650(7) -0.0358(4) 0.061(3) Uani 1 1 d . . . 
H43 H 0.0084 -0.1794 0.0039 0.073 Uiso 1 1 calc R . . 
C44 C -0.0705(7) -0.2356(6) -0.0925(4) 0.0396(19) Uani 1 1 d . . . 
C45 C 0.5964(7) 0.2181(6) -0.1552(4) 0.0386(19) Uani 1 1 d . . . 
C46 C 0.6442(8) 0.1329(6) -0.1964(5) 0.046(2) Uani 1 1 d . . . 
C47 C 0.7016(9) 0.0729(8) -0.1694(5) 0.063(3) Uani 1 1 d . . . 
H47 H 0.7102 0.0861 -0.1235 0.076 Uiso 1 1 calc R . . 
C48 C 0.7466(12) -0.0059(9) -0.2082(6) 0.087(4) Uani 1 1 d . . . 
H48 H 0.7824 -0.0473 -0.1887 0.105 Uiso 1 1 calc R . . 
C49 C 0.7395(12) -0.0245(8) -0.2749(7) 0.085(4) Uani 1 1 d . . . 
C50 C 0.6854(10) 0.0336(8) -0.3026(5) 0.069(3) Uani 1 1 d . . . 
H50 H 0.6808 0.0216 -0.3482 0.083 Uiso 1 1 calc R . . 
C51 C 0.6354(8) 0.1125(7) -0.2643(5) 0.052(2) Uani 1 1 d . . . 
H51 H 0.5963 0.1510 -0.2847 0.062 Uiso 1 1 calc R . . 
C52 C 0.7862(12) -0.1948(8) -0.3164(6) 0.073(3) Uani 1 1 d . . . 
C53 C 0.8784(10) -0.2383(8) -0.3358(5) 0.070(3) Uani 1 1 d . . . 
H53 H 0.9464 -0.1946 -0.3431 0.084 Uiso 1 1 calc R . . 
C54 C 0.8709(8) -0.3450(7) -0.3446(4) 0.049(2) Uani 1 1 d . . . 
H54 H 0.9359 -0.3721 -0.3552 0.059 Uiso 1 1 calc R . . 
C55 C 0.7688(8) -0.4132(7) -0.3381(4) 0.043(2) Uani 1 1 d . . . 
C56 C 0.6767(9) -0.3710(8) -0.3184(5) 0.058(3) Uani 1 1 d . . . 
H56 H 0.6090 -0.4156 -0.3116 0.070 Uiso 1 1 calc R . . 
C57 C 0.6831(11) -0.2623(9) -0.3085(6) 0.079(3) Uani 1 1 d . . . 
H57 H 0.6189 -0.2348 -0.2966 0.095 Uiso 1 1 calc R . . 
C58 C 0.7679(8) -0.5306(7) -0.3495(4) 0.045(2) Uani 1 1 d . . . 
C59 C 0.2720(8) 0.1942(7) -0.1325(5) 0.059(3) Uani 1 1 d . . . 
H59 H 0.2602 0.2288 -0.1632 0.071 Uiso 1 1 calc R . . 
C60 C 0.1833(9) 0.0997(8) -0.1378(5) 0.065(3) Uani 1 1 d . . . 
H60 H 0.1167 0.0706 -0.1728 0.077 Uiso 1 1 calc R . . 
C61 C 0.1964(7) 0.0502(6) -0.0899(4) 0.0383(19) Uani 1 1 d . . . 
C62 C 0.2964(8) 0.0934(7) -0.0428(5) 0.056(3) Uani 1 1 d . . . 
H62 H 0.3103 0.0616 -0.0108 0.067 Uiso 1 1 calc R . . 
C63 C 0.3809(8) 0.1875(7) -0.0418(5) 0.058(3) Uani 1 1 d . . . 
H63 H 0.4484 0.2174 -0.0074 0.069 Uiso 1 1 calc R . . 
O1W O 0.424(2) 0.072(2) 0.4928(15) 0.186(11) Uani 0.50 1 d P . . 
O2W O 0.641(3) 0.883(2) 0.4168(17) 0.240(18) Uani 0.50 1 d P . . 
O3W O 0.295(3) 0.287(2) 0.7366(13) 0.239(19) Uani 0.50 1 d P . . 
 
 
_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 O2 2.018(5) 2_665 ? 
Ni1 O1 2.042(5) . ? 
Ni1 N1 2.087(6) . ? 
Ni1 N2 2.104(6) . ? 
Ni1 O8 2.132(5) . ? 
Ni1 O7 2.158(5) . ? 
Ni1 C45 2.484(8) . ? 
Ni2 O10 2.050(5) 1_566 ? 
Ni2 O5 2.072(5) . ? 
Ni2 O6 2.079(6) . ? 
Ni2 O21 2.089(5) . ? 
Ni2 N3 2.091(7) . ? 
Ni2 N4 2.093(6) . ? 
Ni2 H21B 1.8527 . ? 
O1 C33 1.253(8) . ? 
O2 C33 1.278(8) . ? 
O2 Ni1 2.018(5) 2_665 ? 
O3 C24 1.402(10) . ? 
O3 C30 1.406(9) . ? 
O4 C20 1.261(11) . ? 
O5 C20 1.237(10) . ? 
O6 C9 1.222(11) . ? 
O7 C45 1.270(9) . ? 
O8 C45 1.274(9) . ? 
O9 C52 1.359(11) . ? 
O9 C49 1.392(12) . ? 
O10 C58 1.245(10) . ? 
O10 Ni2 2.050(5) 1_544 ? 
O11 C58 1.269(10) . ? 
O21 H21A 0.8200 . ? 
O21 H21B 0.9257 . ? 
N1 C38 1.328(9) . ? 
N1 C34 1.349(10) . ? 
N2 C63 1.310(10) . ? 
N2 C59 1.324(10) . ? 
N3 C12 1.334(9) . ? 
N3 C16 1.336(10) . ? 
N4 C4 1.338(10) . ? 
N4 C8 1.358(10) . ? 
N6 C9 1.337(12) . ? 
N6 C11 1.445(13) . ? 
N6 C10 1.446(14) . ? 
C1 C3 1.374(11) 2_767 ? 
C1 C2 1.379(10) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.405(10) . ? 
C2 C6 1.462(10) . ? 
C3 C1 1.374(11) 2_767 ? 
C3 H3 0.9300 . ? 
C4 C5 1.365(11) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.384(11) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.421(10) . ? 
C7 C8 1.358(10) . ? 
C7 H7 0.9300 . ? 
C8 H8 0.9300 . ? 
C9 H9 0.9300 . ? 
C10 H10A 0.9600 . ? 
C10 H10B 0.9600 . ? 
C10 H10C 0.9600 . ? 
C11 H11A 0.9600 . ? 
C11 H11B 0.9600 . ? 
C11 H11C 0.9600 . ? 
C12 C13 1.370(11) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.355(11) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.385(11) . ? 
C14 C18 1.495(11) . ? 
C15 C16 1.380(12) . ? 
C15 H15 0.9300 . ? 
C16 H16 0.9300 . ? 
C17 C18 1.375(11) . ? 
C17 C19 1.388(12) 2_866 ? 
C17 H17 0.9300 . ? 
C18 C19 1.392(12) . ? 
C19 C17 1.388(12) 2_866 ? 
C19 H19 0.9300 . ? 
C20 C21 1.518(11) . ? 
C21 C26 1.338(11) . ? 
C21 C22 1.362(12) . ? 
C22 C23 1.405(13) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.331(14) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.358(12) . ? 
C25 C26 1.408(12) . ? 
C25 H25 0.9300 . ? 
C26 H26 0.9300 . ? 
C27 C32 1.379(10) . ? 
C27 C28 1.412(9) . ? 
C27 C33 1.484(9) . ? 
C28 C29 1.379(10) . ? 
C28 H28 0.9300 . ? 
C29 C30 1.324(11) . ? 
C29 H29 0.9300 . ? 
C30 C31 1.381(11) . ? 
C31 C32 1.412(10) . ? 
C31 H31 0.9300 . ? 
C32 H32 0.9300 . ? 
C34 C35 1.390(10) . ? 
C34 H34 0.9300 . ? 
C35 C36 1.400(10) . ? 
C35 H35 0.9300 . ? 
C36 C37 1.368(11) . ? 
C36 C44 1.487(10) 1_665 ? 
C37 C38 1.384(10) . ? 
C37 H37 0.9300 . ? 
C38 H38 0.9300 . ? 
C39 C40 1.379(10) . ? 
C39 C44 1.380(11) . ? 
C39 H39 0.9300 . ? 
C40 C41 1.391(10) . ? 
C40 H40 0.9300 . ? 
C41 C42 1.348(12) . ? 
C41 C61 1.510(10) . ? 
C42 C43 1.366(11) . ? 
C42 H42 0.9300 . ? 
C43 C44 1.373(11) . ? 
C43 H43 0.9300 . ? 
C44 C36 1.487(10) 1_445 ? 
C45 C46 1.467(11) . ? 
C46 C47 1.368(12) . ? 
C46 C51 1.378(12) . ? 
C47 C48 1.369(13) . ? 
C47 H47 0.9300 . ? 
C48 C49 1.358(16) . ? 
C48 H48 0.9300 . ? 
C49 C50 1.335(15) . ? 
C50 C51 1.402(13) . ? 
C50 H50 0.9300 . ? 
C51 H51 0.9300 . ? 
C52 C53 1.374(14) . ? 
C52 C57 1.392(14) . ? 
C53 C54 1.363(12) . ? 
C53 H53 0.9300 . ? 
C54 C55 1.375(11) . ? 
C54 H54 0.9300 . ? 
C55 C56 1.365(12) . ? 
C55 C58 1.511(11) . ? 
C56 C57 1.387(13) . ? 
C56 H56 0.9300 . ? 
C57 H57 0.9300 . ? 
C59 C60 1.404(11) . ? 
C59 H59 0.9300 . ? 
C60 C61 1.397(11) . ? 
C60 H60 0.9300 . ? 
C61 C62 1.332(11) . ? 
C62 C63 1.405(11) . ? 
C62 H62 0.9300 . ? 
C63 H63 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 
O2 Ni1 O1 109.1(2) 2_665 . ? 
O2 Ni1 N1 87.2(2) 2_665 . ? 
O1 Ni1 N1 92.6(2) . . ? 
O2 Ni1 N2 92.1(2) 2_665 . ? 
O1 Ni1 N2 89.0(2) . . ? 
N1 Ni1 N2 178.3(2) . . ? 
O2 Ni1 O8 97.7(2) 2_665 . ? 
O1 Ni1 O8 153.1(2) . . ? 
N1 Ni1 O8 90.8(2) . . ? 
N2 Ni1 O8 87.8(2) . . ? 
O2 Ni1 O7 159.3(2) 2_665 . ? 
O1 Ni1 O7 91.6(2) . . ? 
N1 Ni1 O7 93.6(2) . . ? 
N2 Ni1 O7 86.5(2) . . ? 
O8 Ni1 O7 61.6(2) . . ? 
O2 Ni1 C45 128.5(3) 2_665 . ? 
O1 Ni1 C45 122.3(3) . . ? 
N1 Ni1 C45 92.5(2) . . ? 
N2 Ni1 C45 86.7(2) . . ? 
O8 Ni1 C45 30.9(2) . . ? 
O7 Ni1 C45 30.7(2) . . ? 
O10 Ni2 O5 89.7(2) 1_566 . ? 
O10 Ni2 O6 178.3(2) 1_566 . ? 
O5 Ni2 O6 92.0(2) . . ? 
O10 Ni2 O21 90.5(2) 1_566 . ? 
O5 Ni2 O21 91.2(2) . . ? 
O6 Ni2 O21 89.6(2) . . ? 
O10 Ni2 N3 90.5(2) 1_566 . ? 
O5 Ni2 N3 86.1(2) . . ? 
O6 Ni2 N3 89.4(3) . . ? 
O21 Ni2 N3 177.1(2) . . ? 
O10 Ni2 N4 90.3(2) 1_566 . ? 
O5 Ni2 N4 179.9(3) . . ? 
O6 Ni2 N4 88.0(2) . . ? 
O21 Ni2 N4 88.7(2) . . ? 
N3 Ni2 N4 94.0(3) . . ? 
O10 Ni2 H21B 113.8 1_566 . ? 
O5 Ni2 H21B 79.6 . . ? 
O6 Ni2 H21B 66.7 . . ? 
O21 Ni2 H21B 26.3 . . ? 
N3 Ni2 H21B 151.5 . . ? 
N4 Ni2 H21B 100.3 . . ? 
C33 O1 Ni1 170.0(5) . . ? 
C33 O2 Ni1 122.5(4) . 2_665 ? 
C24 O3 C30 120.4(6) . . ? 
C20 O5 Ni2 130.5(6) . . ? 
C9 O6 Ni2 124.9(7) . . ? 
C45 O7 Ni1 89.0(5) . . ? 
C45 O8 Ni1 90.0(5) . . ? 
C52 O9 C49 120.1(9) . . ? 
C58 O10 Ni2 130.3(6) . 1_544 ? 
Ni2 O21 H21A 109.5 . . ? 
Ni2 O21 H21B 62.5 . . ? 
H21A O21 H21B 132.3 . . ? 
C38 N1 C34 115.1(6) . . ? 
C38 N1 Ni1 122.8(5) . . ? 
C34 N1 Ni1 121.8(5) . . ? 
C63 N2 C59 116.0(7) . . ? 
C63 N2 Ni1 119.7(5) . . ? 
C59 N2 Ni1 124.1(6) . . ? 
C12 N3 C16 116.0(7) . . ? 
C12 N3 Ni2 120.6(5) . . ? 
C16 N3 Ni2 122.5(6) . . ? 
C4 N4 C8 116.3(7) . . ? 
C4 N4 Ni2 120.5(5) . . ? 
C8 N4 Ni2 122.7(5) . . ? 
C9 N6 C11 121.0(12) . . ? 
C9 N6 C10 119.5(10) . . ? 
C11 N6 C10 119.3(11) . . ? 
C3 C1 C2 122.2(7) 2_767 . ? 
C3 C1 H1 118.9 2_767 . ? 
C2 C1 H1 118.9 . . ? 
C1 C2 C3 117.4(7) . . ? 
C1 C2 C6 122.5(7) . . ? 
C3 C2 C6 120.0(7) . . ? 
C1 C3 C2 120.3(7) 2_767 . ? 
C1 C3 H3 119.9 2_767 . ? 
C2 C3 H3 119.9 . . ? 
N4 C4 C5 123.3(8) . . ? 
N4 C4 H4 118.3 . . ? 
C5 C4 H4 118.3 . . ? 
C4 C5 C6 121.7(8) . . ? 
C4 C5 H5 119.2 . . ? 
C6 C5 H5 119.2 . . ? 
C5 C6 C7 114.6(7) . . ? 
C5 C6 C2 123.3(7) . . ? 
C7 C6 C2 122.0(7) . . ? 
C8 C7 C6 120.7(7) . . ? 
C8 C7 H7 119.6 . . ? 
C6 C7 H7 119.6 . . ? 
C7 C8 N4 123.1(8) . . ? 
C7 C8 H8 118.4 . . ? 
N4 C8 H8 118.4 . . ? 
O6 C9 N6 123.5(11) . . ? 
O6 C9 H9 118.3 . . ? 
N6 C9 H9 118.3 . . ? 
N6 C10 H10A 109.5 . . ? 
N6 C10 H10B 109.5 . . ? 
H10A C10 H10B 109.5 . . ? 
N6 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
N6 C11 H11A 109.5 . . ? 
N6 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
N6 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
N3 C12 C13 123.7(8) . . ? 
N3 C12 H12 118.2 . . ? 
C13 C12 H12 118.2 . . ? 
C14 C13 C12 121.0(8) . . ? 
C14 C13 H13 119.5 . . ? 
C12 C13 H13 119.5 . . ? 
C13 C14 C15 115.7(8) . . ? 
C13 C14 C18 122.7(8) . . ? 
C15 C14 C18 121.6(8) . . ? 
C16 C15 C14 120.7(8) . . ? 
C16 C15 H15 119.7 . . ? 
C14 C15 H15 119.7 . . ? 
N3 C16 C15 122.6(8) . . ? 
N3 C16 H16 118.7 . . ? 
C15 C16 H16 118.7 . . ? 
C18 C17 C19 121.0(8) . 2_866 ? 
C18 C17 H17 119.5 . . ? 
C19 C17 H17 119.5 2_866 . ? 
C17 C18 C19 118.1(8) . . ? 
C17 C18 C14 121.2(8) . . ? 
C19 C18 C14 120.7(8) . . ? 
C17 C19 C18 120.8(8) 2_866 . ? 
C17 C19 H19 119.6 2_866 . ? 
C18 C19 H19 119.6 . . ? 
O5 C20 O4 125.5(8) . . ? 
O5 C20 C21 116.3(8) . . ? 
O4 C20 C21 118.2(8) . . ? 
C26 C21 C22 118.4(8) . . ? 
C26 C21 C20 121.3(8) . . ? 
C22 C21 C20 120.3(8) . . ? 
C21 C22 C23 120.1(10) . . ? 
C21 C22 H22 119.9 . . ? 
C23 C22 H22 119.9 . . ? 
C24 C23 C22 119.6(10) . . ? 
C24 C23 H23 120.2 . . ? 
C22 C23 H23 120.2 . . ? 
C23 C24 C25 122.3(9) . . ? 
C23 C24 O3 118.1(9) . . ? 
C25 C24 O3 119.3(9) . . ? 
C24 C25 C26 116.6(9) . . ? 
C24 C25 H25 121.7 . . ? 
C26 C25 H25 121.7 . . ? 
C21 C26 C25 123.0(9) . . ? 
C21 C26 H26 118.5 . . ? 
C25 C26 H26 118.5 . . ? 
C32 C27 C28 118.5(7) . . ? 
C32 C27 C33 122.1(7) . . ? 
C28 C27 C33 119.3(6) . . ? 
C29 C28 C27 120.0(7) . . ? 
C29 C28 H28 120.0 . . ? 
C27 C28 H28 120.0 . . ? 
C30 C29 C28 121.0(8) . . ? 
C30 C29 H29 119.5 . . ? 
C28 C29 H29 119.5 . . ? 
C29 C30 C31 121.6(8) . . ? 
C29 C30 O3 115.1(8) . . ? 
C31 C30 O3 123.3(7) . . ? 
C30 C31 C32 118.8(8) . . ? 
C30 C31 H31 120.6 . . ? 
C32 C31 H31 120.6 . . ? 
C27 C32 C31 120.0(8) . . ? 
C27 C32 H32 120.0 . . ? 
C31 C32 H32 120.0 . . ? 
O1 C33 O2 124.9(6) . . ? 
O1 C33 C27 116.6(7) . . ? 
O2 C33 C27 118.4(6) . . ? 
N1 C34 C35 124.4(7) . . ? 
N1 C34 H34 117.8 . . ? 
C35 C34 H34 117.8 . . ? 
C34 C35 C36 119.2(8) . . ? 
C34 C35 H35 120.4 . . ? 
C36 C35 H35 120.4 . . ? 
C37 C36 C35 116.0(7) . . ? 
C37 C36 C44 122.8(7) . 1_665 ? 
C35 C36 C44 121.1(7) . 1_665 ? 
C36 C37 C38 121.1(7) . . ? 
C36 C37 H37 119.5 . . ? 
C38 C37 H37 119.5 . . ? 
N1 C38 C37 124.2(8) . . ? 
N1 C38 H38 117.9 . . ? 
C37 C38 H38 117.9 . . ? 
C40 C39 C44 121.0(8) . . ? 
C40 C39 H39 119.5 . . ? 
C44 C39 H39 119.5 . . ? 
C39 C40 C41 121.7(8) . . ? 
C39 C40 H40 119.1 . . ? 
C41 C40 H40 119.1 . . ? 
C42 C41 C40 117.0(8) . . ? 
C42 C41 C61 121.5(7) . . ? 
C40 C41 C61 121.5(7) . . ? 
C41 C42 C43 121.2(9) . . ? 
C41 C42 H42 119.4 . . ? 
C43 C42 H42 119.4 . . ? 
C42 C43 C44 123.4(8) . . ? 
C42 C43 H43 118.3 . . ? 
C44 C43 H43 118.3 . . ? 
C43 C44 C39 115.7(7) . . ? 
C43 C44 C36 120.9(7) . 1_445 ? 
C39 C44 C36 123.3(7) . 1_445 ? 
O7 C45 O8 119.4(7) . . ? 
O7 C45 C46 119.3(7) . . ? 
O8 C45 C46 121.3(8) . . ? 
O7 C45 Ni1 60.3(4) . . ? 
O8 C45 Ni1 59.1(4) . . ? 
C46 C45 Ni1 179.4(7) . . ? 
C47 C46 C51 117.5(8) . . ? 
C47 C46 C45 122.0(9) . . ? 
C51 C46 C45 120.5(8) . . ? 
C46 C47 C48 121.6(10) . . ? 
C46 C47 H47 119.2 . . ? 
C48 C47 H47 119.2 . . ? 
C49 C48 C47 120.8(11) . . ? 
C49 C48 H48 119.6 . . ? 
C47 C48 H48 119.6 . . ? 
C50 C49 C48 119.0(10) . . ? 
C50 C49 O9 118.2(11) . . ? 
C48 C49 O9 122.1(12) . . ? 
C49 C50 C51 121.3(10) . . ? 
C49 C50 H50 119.4 . . ? 
C51 C50 H50 119.4 . . ? 
C46 C51 C50 119.9(9) . . ? 
C46 C51 H51 120.1 . . ? 
C50 C51 H51 120.1 . . ? 
O9 C52 C53 114.2(10) . . ? 
O9 C52 C57 126.5(11) . . ? 
C53 C52 C57 119.0(9) . . ? 
C54 C53 C52 120.4(10) . . ? 
C54 C53 H53 119.8 . . ? 
C52 C53 H53 119.8 . . ? 
C53 C54 C55 121.2(9) . . ? 
C53 C54 H54 119.4 . . ? 
C55 C54 H54 119.4 . . ? 
C56 C55 C54 118.9(9) . . ? 
C56 C55 C58 123.5(9) . . ? 
C54 C55 C58 117.5(8) . . ? 
C55 C56 C57 120.7(10) . . ? 
C55 C56 H56 119.6 . . ? 
C57 C56 H56 119.6 . . ? 
C56 C57 C52 119.6(10) . . ? 
C56 C57 H57 120.2 . . ? 
C52 C57 H57 120.2 . . ? 
O10 C58 O11 125.8(8) . . ? 
O10 C58 C55 116.0(8) . . ? 
O11 C58 C55 118.2(8) . . ? 
N2 C59 C60 123.1(8) . . ? 
N2 C59 H59 118.5 . . ? 
C60 C59 H59 118.5 . . ? 
C61 C60 C59 119.2(8) . . ? 
C61 C60 H60 120.4 . . ? 
C59 C60 H60 120.4 . . ? 
C62 C61 C60 117.3(8) . . ? 
C62 C61 C41 120.2(7) . . ? 
C60 C61 C41 122.5(8) . . ? 
C61 C62 C63 119.5(8) . . ? 
C61 C62 H62 120.2 . . ? 
C63 C62 H62 120.2 . . ? 
N2 C63 C62 124.8(8) . . ? 
N2 C63 H63 117.6 . . ? 
C62 C63 H63 117.6 . . ? 
 
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 
O2 Ni1 O1 C33 -87(3) 2_665 . . . ? 
N1 Ni1 O1 C33 1(3) . . . . ? 
N2 Ni1 O1 C33 -179(100) . . . . ? 
O8 Ni1 O1 C33 98(3) . . . . ? 
O7 Ni1 O1 C33 94(3) . . . . ? 
C45 Ni1 O1 C33 95(3) . . . . ? 
O10 Ni2 O5 C20 -87.4(8) 1_566 . . . ? 
O6 Ni2 O5 C20 92.8(8) . . . . ? 
O21 Ni2 O5 C20 3.1(8) . . . . ? 
N3 Ni2 O5 C20 -177.9(8) . . . . ? 
N4 Ni2 O5 C20 10(100) . . . . ? 
O10 Ni2 O6 C9 135(8) 1_566 . . . ? 
O5 Ni2 O6 C9 -50.1(8) . . . . ? 
O21 Ni2 O6 C9 41.0(8) . . . . ? 
N3 Ni2 O6 C9 -136.2(8) . . . . ? 
N4 Ni2 O6 C9 129.7(8) . . . . ? 
O2 Ni1 O7 C45 2.5(8) 2_665 . . . ? 
O1 Ni1 O7 C45 178.3(4) . . . . ? 
N1 Ni1 O7 C45 -89.0(5) . . . . ? 
N2 Ni1 O7 C45 89.3(5) . . . . ? 
O8 Ni1 O7 C45 0.0(4) . . . . ? 
O2 Ni1 O8 C45 -179.1(4) 2_665 . . . ? 
O1 Ni1 O8 C45 -3.7(7) . . . . ? 
N1 Ni1 O8 C45 93.6(4) . . . . ? 
N2 Ni1 O8 C45 -87.2(4) . . . . ? 
O7 Ni1 O8 C45 0.0(4) . . . . ? 
O2 Ni1 N1 C38 100.7(7) 2_665 . . . ? 
O1 Ni1 N1 C38 -8.3(7) . . . . ? 
N2 Ni1 N1 C38 167(8) . . . . ? 
O8 Ni1 N1 C38 -161.7(7) . . . . ? 
O7 Ni1 N1 C38 -100.1(7) . . . . ? 
C45 Ni1 N1 C38 -130.9(7) . . . . ? 
O2 Ni1 N1 C34 -72.9(7) 2_665 . . . ? 
O1 Ni1 N1 C34 178.1(6) . . . . ? 
N2 Ni1 N1 C34 -6(9) . . . . ? 
O8 Ni1 N1 C34 24.8(7) . . . . ? 
O7 Ni1 N1 C34 86.4(7) . . . . ? 
C45 Ni1 N1 C34 55.6(7) . . . . ? 
O2 Ni1 N2 C63 -146.0(7) 2_665 . . . ? 
O1 Ni1 N2 C63 -37.0(7) . . . . ? 
N1 Ni1 N2 C63 148(8) . . . . ? 
O8 Ni1 N2 C63 116.4(7) . . . . ? 
O7 Ni1 N2 C63 54.7(7) . . . . ? 
C45 Ni1 N2 C63 85.5(7) . . . . ? 
O2 Ni1 N2 C59 40.0(7) 2_665 . . . ? 
O1 Ni1 N2 C59 149.1(7) . . . . ? 
N1 Ni1 N2 C59 -26(9) . . . . ? 
O8 Ni1 N2 C59 -57.6(7) . . . . ? 
O7 Ni1 N2 C59 -119.2(7) . . . . ? 
C45 Ni1 N2 C59 -88.4(7) . . . . ? 
O10 Ni2 N3 C12 -48.2(6) 1_566 . . . ? 
O5 Ni2 N3 C12 41.5(6) . . . . ? 
O6 Ni2 N3 C12 133.5(6) . . . . ? 
O21 Ni2 N3 C12 63(5) . . . . ? 
N4 Ni2 N3 C12 -138.5(6) . . . . ? 
O10 Ni2 N3 C16 143.1(7) 1_566 . . . ? 
O5 Ni2 N3 C16 -127.3(7) . . . . ? 
O6 Ni2 N3 C16 -35.2(7) . . . . ? 
O21 Ni2 N3 C16 -106(5) . . . . ? 
N4 Ni2 N3 C16 52.7(7) . . . . ? 
O10 Ni2 N4 C4 134.1(7) 1_566 . . . ? 
O5 Ni2 N4 C4 36(100) . . . . ? 
O6 Ni2 N4 C4 -46.1(7) . . . . ? 
O21 Ni2 N4 C4 43.6(7) . . . . ? 
N3 Ni2 N4 C4 -135.4(7) . . . . ? 
O10 Ni2 N4 C8 -37.6(7) 1_566 . . . ? 
O5 Ni2 N4 C8 -135(100) . . . . ? 
O6 Ni2 N4 C8 142.2(7) . . . . ? 
O21 Ni2 N4 C8 -128.1(7) . . . . ? 
N3 Ni2 N4 C8 52.9(7) . . . . ? 
C3 C1 C2 C3 2.5(15) 2_767 . . . ? 
C3 C1 C2 C6 179.7(9) 2_767 . . . ? 
C1 C2 C3 C1 -2.4(15) . . . 2_767 ? 
C6 C2 C3 C1 -179.7(8) . . . 2_767 ? 
C8 N4 C4 C5 4.4(14) . . . . ? 
Ni2 N4 C4 C5 -167.8(7) . . . . ? 
N4 C4 C5 C6 -0.8(15) . . . . ? 
C4 C5 C6 C7 -2.7(13) . . . . ? 
C4 C5 C6 C2 173.6(9) . . . . ? 
C1 C2 C6 C5 154.9(9) . . . . ? 
C3 C2 C6 C5 -28.0(13) . . . . ? 
C1 C2 C6 C7 -29.1(13) . . . . ? 
C3 C2 C6 C7 148.0(9) . . . . ? 
C5 C6 C7 C8 2.5(13) . . . . ? 
C2 C6 C7 C8 -173.8(8) . . . . ? 
C6 C7 C8 N4 1.1(14) . . . . ? 
C4 N4 C8 C7 -4.6(13) . . . . ? 
Ni2 N4 C8 C7 167.5(7) . . . . ? 
Ni2 O6 C9 N6 179.1(7) . . . . ? 
C11 N6 C9 O6 -177.9(10) . . . . ? 
C10 N6 C9 O6 7.1(17) . . . . ? 
C16 N3 C12 C13 2.2(12) . . . . ? 
Ni2 N3 C12 C13 -167.2(7) . . . . ? 
N3 C12 C13 C14 1.3(14) . . . . ? 
C12 C13 C14 C15 -5.2(13) . . . . ? 
C12 C13 C14 C18 176.5(8) . . . . ? 
C13 C14 C15 C16 5.8(13) . . . . ? 
C18 C14 C15 C16 -175.8(8) . . . . ? 
C12 N3 C16 C15 -1.5(12) . . . . ? 
Ni2 N3 C16 C15 167.7(7) . . . . ? 
C14 C15 C16 N3 -2.6(14) . . . . ? 
C19 C17 C18 C19 2.2(15) 2_866 . . . ? 
C19 C17 C18 C14 -176.8(9) 2_866 . . . ? 
C13 C14 C18 C17 33.1(13) . . . . ? 
C15 C14 C18 C17 -145.1(9) . . . . ? 
C13 C14 C18 C19 -145.9(9) . . . . ? 
C15 C14 C18 C19 35.8(13) . . . . ? 
C17 C18 C19 C17 -2.2(15) . . . 2_866 ? 
C14 C18 C19 C17 176.9(9) . . . 2_866 ? 
Ni2 O5 C20 O4 -11.6(15) . . . . ? 
Ni2 O5 C20 C21 167.8(5) . . . . ? 
O5 C20 C21 C26 -7.2(14) . . . . ? 
O4 C20 C21 C26 172.2(10) . . . . ? 
O5 C20 C21 C22 169.6(10) . . . . ? 
O4 C20 C21 C22 -10.9(15) . . . . ? 
C26 C21 C22 C23 -1.3(18) . . . . ? 
C20 C21 C22 C23 -178.2(11) . . . . ? 
C21 C22 C23 C24 1(2) . . . . ? 
C22 C23 C24 C25 -0.3(19) . . . . ? 
C22 C23 C24 O3 172.5(11) . . . . ? 
C30 O3 C24 C23 113.7(11) . . . . ? 
C30 O3 C24 C25 -73.2(12) . . . . ? 
C23 C24 C25 C26 -0.4(16) . . . . ? 
O3 C24 C25 C26 -173.2(8) . . . . ? 
C22 C21 C26 C25 0.6(16) . . . . ? 
C20 C21 C26 C25 177.4(9) . . . . ? 
C24 C25 C26 C21 0.3(16) . . . . ? 
C32 C27 C28 C29 1.0(11) . . . . ? 
C33 C27 C28 C29 -175.1(7) . . . . ? 
C27 C28 C29 C30 2.9(12) . . . . ? 
C28 C29 C30 C31 -5.6(14) . . . . ? 
C28 C29 C30 O3 176.0(7) . . . . ? 
C24 O3 C30 C29 171.6(9) . . . . ? 
C24 O3 C30 C31 -6.8(14) . . . . ? 
C29 C30 C31 C32 4.3(14) . . . . ? 
O3 C30 C31 C32 -177.4(8) . . . . ? 
C28 C27 C32 C31 -2.2(12) . . . . ? 
C33 C27 C32 C31 173.8(8) . . . . ? 
C30 C31 C32 C27 -0.3(14) . . . . ? 
Ni1 O1 C33 O2 61(3) . . . . ? 
Ni1 O1 C33 C27 -122(3) . . . . ? 
Ni1 O2 C33 O1 25.9(10) 2_665 . . . ? 
Ni1 O2 C33 C27 -151.3(5) 2_665 . . . ? 
C32 C27 C33 O1 -155.3(8) . . . . ? 
C28 C27 C33 O1 20.7(11) . . . . ? 
C32 C27 C33 O2 22.1(11) . . . . ? 
C28 C27 C33 O2 -161.8(7) . . . . ? 
C38 N1 C34 C35 -1.9(13) . . . . ? 
Ni1 N1 C34 C35 172.1(8) . . . . ? 
N1 C34 C35 C36 1.9(15) . . . . ? 
C34 C35 C36 C37 -1.5(13) . . . . ? 
C34 C35 C36 C44 179.6(8) . . . 1_665 ? 
C35 C36 C37 C38 1.3(13) . . . . ? 
C44 C36 C37 C38 -179.9(8) 1_665 . . . ? 
C34 N1 C38 C37 1.7(13) . . . . ? 
Ni1 N1 C38 C37 -172.3(7) . . . . ? 
C36 C37 C38 N1 -1.4(15) . . . . ? 
C44 C39 C40 C41 0.0(16) . . . . ? 
C39 C40 C41 C42 -0.3(15) . . . . ? 
C39 C40 C41 C61 179.6(9) . . . . ? 
C40 C41 C42 C43 0.2(16) . . . . ? 
C61 C41 C42 C43 -179.8(9) . . . . ? 
C41 C42 C43 C44 0.3(17) . . . . ? 
C42 C43 C44 C39 -0.6(15) . . . . ? 
C42 C43 C44 C36 -178.4(9) . . . 1_445 ? 
C40 C39 C44 C43 0.5(14) . . . . ? 
C40 C39 C44 C36 178.2(9) . . . 1_445 ? 
Ni1 O7 C45 O8 0.0(7) . . . . ? 
Ni1 O7 C45 C46 179.6(6) . . . . ? 
Ni1 O8 C45 O7 0.0(7) . . . . ? 
Ni1 O8 C45 C46 -179.6(7) . . . . ? 
O2 Ni1 C45 O7 -178.9(4) 2_665 . . . ? 
O1 Ni1 C45 O7 -2.0(5) . . . . ? 
N1 Ni1 C45 O7 92.7(4) . . . . ? 
N2 Ni1 C45 O7 -88.8(4) . . . . ? 
O8 Ni1 C45 O7 180.0(7) . . . . ? 
O2 Ni1 C45 O8 1.1(5) 2_665 . . . ? 
O1 Ni1 C45 O8 178.0(4) . . . . ? 
N1 Ni1 C45 O8 -87.3(4) . . . . ? 
N2 Ni1 C45 O8 91.2(4) . . . . ? 
O7 Ni1 C45 O8 -180.0(7) . . . . ? 
O2 Ni1 C45 C46 141(68) 2_665 . . . ? 
O1 Ni1 C45 C46 -42(68) . . . . ? 
N1 Ni1 C45 C46 53(68) . . . . ? 
N2 Ni1 C45 C46 -129(68) . . . . ? 
O8 Ni1 C45 C46 140(68) . . . . ? 
O7 Ni1 C45 C46 -40(67) . . . . ? 
O7 C45 C46 C47 10.9(12) . . . . ? 
O8 C45 C46 C47 -169.6(8) . . . . ? 
Ni1 C45 C46 C47 51(68) . . . . ? 
O7 C45 C46 C51 -167.3(8) . . . . ? 
O8 C45 C46 C51 12.2(12) . . . . ? 
Ni1 C45 C46 C51 -128(67) . . . . ? 
C51 C46 C47 C48 -1.3(15) . . . . ? 
C45 C46 C47 C48 -179.6(9) . . . . ? 
C46 C47 C48 C49 2.5(19) . . . . ? 
C47 C48 C49 C50 -2(2) . . . . ? 
C47 C48 C49 O9 168.2(11) . . . . ? 
C52 O9 C49 C50 -132.6(13) . . . . ? 
C52 O9 C49 C48 57.6(19) . . . . ? 
C48 C49 C50 C51 -0.4(18) . . . . ? 
O9 C49 C50 C51 -170.6(10) . . . . ? 
C47 C46 C51 C50 -0.6(13) . . . . ? 
C45 C46 C51 C50 177.6(8) . . . . ? 
C49 C50 C51 C46 1.5(15) . . . . ? 
C49 O9 C52 C53 -159.5(12) . . . . ? 
C49 O9 C52 C57 27(2) . . . . ? 
O9 C52 C53 C54 -176.6(10) . . . . ? 
C57 C52 C53 C54 -2.6(18) . . . . ? 
C52 C53 C54 C55 3.8(16) . . . . ? 
C53 C54 C55 C56 -4.1(13) . . . . ? 
C53 C54 C55 C58 179.2(9) . . . . ? 
C54 C55 C56 C57 3.3(14) . . . . ? 
C58 C55 C56 C57 179.8(9) . . . . ? 
C55 C56 C57 C52 -2.2(16) . . . . ? 
O9 C52 C57 C56 175.0(11) . . . . ? 
C53 C52 C57 C56 1.8(18) . . . . ? 
Ni2 O10 C58 O11 -12.4(14) 1_544 . . . ? 
Ni2 O10 C58 C55 166.6(5) 1_544 . . . ? 
C56 C55 C58 O10 168.4(8) . . . . ? 
C54 C55 C58 O10 -15.0(12) . . . . ? 
C56 C55 C58 O11 -12.5(13) . . . . ? 
C54 C55 C58 O11 164.0(8) . . . . ? 
C63 N2 C59 C60 -3.4(15) . . . . ? 
Ni1 N2 C59 C60 170.8(8) . . . . ? 
N2 C59 C60 C61 3.5(16) . . . . ? 
C59 C60 C61 C62 -2.8(15) . . . . ? 
C59 C60 C61 C41 177.8(9) . . . . ? 
C42 C41 C61 C62 22.7(13) . . . . ? 
C40 C41 C61 C62 -157.2(9) . . . . ? 
C42 C41 C61 C60 -157.9(10) . . . . ? 
C40 C41 C61 C60 22.1(13) . . . . ? 
C60 C61 C62 C63 2.3(14) . . . . ? 
C41 C61 C62 C63 -178.4(8) . . . . ? 
C59 N2 C63 C62 2.8(15) . . . . ? 
Ni1 N2 C63 C62 -171.6(8) . . . . ? 
C61 C62 C63 N2 -2.4(16) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              25.35 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    0.553 
_refine_diff_density_min   -0.492 
_refine_diff_density_rms    0.101 

#===END 