# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Dr William Lewis'
_publ_contact_author_email       William.Lewis@nottingham.ac.uk
loop_
_publ_author_name
W.Yang
X.Lin
R.Matsuda
A.J.Blake
C.Wilson
W.Lewis
;
P.Hubberstey
;
S.Kitagawa
H.Sakamoto
N.R.Champness
M.Schroder

data_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 743187'
#TrackingRef '- Complex_1.CIF'

# COCNTA #6420

_refine_special_details          
;
The precision of the structure is somewhat limited by the quality of
the available crystals and therefore that of the resulting dataset.
This has resulted in an elevated R factor (0.114), high difference map
peaks and overall rather low precision. Despite this, the main features
of the structure are unambiguous and readily allow us to discern and
interpret the main features of the local and extended structure.
Both TGA and CHN analysis shown one 1,4-dioxane and 1.5 MeOH per formula:
not all of this could be located in the crystal.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H17 Co N3 O6, C4 H8 O2, 1.5(C H4 O)'
_chemical_formula_sum            'C35.5 H31 Co N3 O9.5'
_chemical_formula_weight         710.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.565(2)
_cell_length_b                   29.618(5)
_cell_length_c                   9.858(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.695(3)
_cell_angle_gamma                90.00
_cell_volume                     3531.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3046
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.9

_exptl_crystal_description       column
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Bruker SADABS v2.05'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20276
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7379
_reflns_number_gt                4137
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.196P)^2^+7.81P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   
;
'geom for ligand and dioxane; H on methanol found from difmap
and refined with a riding model'
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7195
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.167
_refine_ls_R_factor_gt           0.114
_refine_ls_wR_factor_ref         0.354
_refine_ls_wR_factor_gt          0.298
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_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 1.35709(7) 0.05754(3) 1.03802(11) 0.0506(4) Uani 1 1 d . . .
O1 O 1.3360(5) 0.01627(16) 0.8781(6) 0.0663(15) Uani 1 1 d . . .
O2 O 1.3401(5) 0.07954(16) 0.7624(6) 0.0706(15) Uani 1 1 d . . .
O3 O 1.3482(5) 0.00720(17) 0.1696(7) 0.0696(15) Uani 1 1 d . . .
O4 O 1.3931(5) 0.06925(17) 0.2857(7) 0.0704(15) Uani 1 1 d . . .
O5 O 0.9395(4) -0.23904(16) 0.6176(6) 0.0574(12) Uani 1 1 d . . .
O6 O 0.9103(5) -0.2216(2) 0.3853(7) 0.0782(17) Uani 1 1 d . . .
H6 H 0.8729 -0.1999 0.4028 0.117 Uiso 1 1 calc R . .
N1 N 1.1423(4) -0.34291(17) 0.4947(6) 0.0453(13) Uani 1 1 d . . .
N2 N 0.7715(4) -0.39675(18) 0.4846(7) 0.0498(14) Uani 1 1 d . . .
N3 N 1.4995(5) -0.40829(17) 0.4473(7) 0.0530(14) Uani 1 1 d . . .
C1 C 1.3357(6) 0.0374(3) 0.7699(10) 0.063(2) Uani 1 1 d . . .
C2 C 1.3315(7) 0.0099(2) 0.6402(9) 0.0609(19) Uani 1 1 d . . .
C3 C 1.2957(7) -0.0353(2) 0.6318(8) 0.061(2) Uani 1 1 d . . .
H3A H 1.2813 -0.0491 0.7119 0.074 Uiso 1 1 calc R . .
C4 C 1.2813(7) -0.0598(2) 0.5093(9) 0.0604(19) Uani 1 1 d . . .
C5 C 1.3076(8) -0.0384(2) 0.3961(9) 0.067(2) Uani 1 1 d . . .
H5A H 1.2993 -0.0544 0.3104 0.080 Uiso 1 1 calc R . .
C6 C 1.3457(7) 0.0059(2) 0.4063(9) 0.062(2) Uani 1 1 d . . .
C7 C 1.3561(6) 0.0302(2) 0.5293(9) 0.063(2) Uani 1 1 d . . .
H7A H 1.3802 0.0607 0.5358 0.075 Uiso 1 1 calc R . .
C8 C 1.3654(6) 0.0288(2) 0.2807(9) 0.0590(19) Uani 1 1 d . . .
C9 C 1.2398(7) -0.1071(2) 0.4963(8) 0.0599(19) Uani 1 1 d . . .
C10 C 1.2586(8) -0.1357(2) 0.3929(9) 0.072(2) Uani 1 1 d . . .
H10A H 1.2932 -0.1242 0.3256 0.086 Uiso 1 1 calc R . .
C11 C 1.2273(7) -0.1812(2) 0.3868(9) 0.066(2) Uani 1 1 d . . .
H11A H 1.2411 -0.2000 0.3154 0.080 Uiso 1 1 calc R . .
C12 C 1.1766(6) -0.1992(2) 0.4832(7) 0.0483(16) Uani 1 1 d . . .
C13 C 1.1528(6) -0.1703(2) 0.5816(8) 0.0540(17) Uani 1 1 d . . .
H13A H 1.1148 -0.1816 0.6458 0.065 Uiso 1 1 calc R . .
C14 C 1.1837(7) -0.1250(2) 0.5878(8) 0.0600(19) Uani 1 1 d . . .
H14A H 1.1661 -0.1059 0.6561 0.072 Uiso 1 1 calc R . .
C15 C 1.1580(5) -0.2488(2) 0.4844(7) 0.0458(15) Uani 1 1 d . . .
C16 C 1.2442(5) -0.2766(2) 0.4738(8) 0.0509(16) Uani 1 1 d . . .
H16A H 1.3107 -0.2637 0.4631 0.061 Uiso 1 1 calc R . .
C17 C 1.2336(5) -0.3228(2) 0.4786(8) 0.0482(16) Uani 1 1 d . . .
C18 C 1.0575(5) -0.3168(2) 0.5010(7) 0.0444(15) Uani 1 1 d . . .
C19 C 1.0616(5) -0.2696(2) 0.4969(7) 0.0450(15) Uani 1 1 d . . .
C20 C 0.9632(5) -0.2419(2) 0.5058(8) 0.0467(15) Uani 1 1 d . . .
C21 C 0.9563(5) -0.3417(2) 0.5000(8) 0.0468(15) Uani 1 1 d . . .
C22 C 0.9537(6) -0.3721(3) 0.6090(9) 0.063(2) Uani 1 1 d . . .
H22A H 1.0151 -0.3748 0.6896 0.076 Uiso 1 1 calc R . .
C23 C 0.8592(7) -0.3978(3) 0.5959(9) 0.064(2) Uani 1 1 d . . .
H23A H 0.8571 -0.4175 0.6712 0.077 Uiso 1 1 calc R . .
C24 C 0.7746(7) -0.3665(3) 0.3814(10) 0.067(2) Uani 1 1 d . . .
H24A H 0.7130 -0.3647 0.3006 0.081 Uiso 1 1 calc R . .
C25 C 0.8638(6) -0.3385(3) 0.3901(10) 0.065(2) Uani 1 1 d . . .
H25A H 0.8607 -0.3167 0.3185 0.078 Uiso 1 1 calc R . .
C26 C 1.3241(5) -0.3535(2) 0.4649(8) 0.0484(16) Uani 1 1 d . . .
C27 C 1.3375(6) -0.3959(2) 0.5218(8) 0.0534(18) Uani 1 1 d . . .
H27A H 1.2857 -0.4075 0.5675 0.064 Uiso 1 1 calc R . .
C28 C 1.4267(6) -0.4219(2) 0.5124(9) 0.0555(18) Uani 1 1 d . . .
H28A H 1.4357 -0.4509 0.5549 0.067 Uiso 1 1 calc R . .
C29 C 1.4810(6) -0.3689(3) 0.3795(9) 0.065(2) Uani 1 1 d . . .
H29A H 1.5287 -0.3602 0.3239 0.078 Uiso 1 1 calc R . .
C30 C 1.3970(6) -0.3405(3) 0.3860(9) 0.062(2) Uani 1 1 d . . .
H30A H 1.3878 -0.3123 0.3379 0.075 Uiso 1 1 calc R . .
O7 O 0.7732(7) -0.1451(3) 0.4077(9) 0.048(2) Uiso 0.50 1 d P . .
H7 H 0.7888 -0.1358 0.3349 0.072 Uiso 0.50 1 calc PR . .
C31 C 0.8361(14) -0.1247(6) 0.5184(18) 0.071(4) Uiso 0.50 1 d P . .
H31A H 0.7905 -0.1139 0.5781 0.106 Uiso 0.50 1 calc PR . .
H31B H 0.8734 -0.0991 0.4882 0.106 Uiso 0.50 1 calc PR . .
H31C H 0.8914 -0.1460 0.5719 0.106 Uiso 0.50 1 calc PR . .
O8 O 0.6105(12) -0.3114(5) 0.1492(15) 0.094(4) Uiso 0.50 1 d P . .
O9 O 0.5170(11) -0.2601(5) -0.0926(14) 0.087(4) Uiso 0.50 1 d P . .
C35 C 0.5195(16) -0.3261(7) 0.047(2) 0.082(5) Uiso 0.50 1 d P . .
H35A H 0.4520 -0.3174 0.0742 0.098 Uiso 0.50 1 calc PR . .
H35B H 0.5213 -0.3595 0.0429 0.098 Uiso 0.50 1 calc PR . .
C34 C 0.5132(17) -0.3072(7) -0.098(2) 0.087(5) Uiso 0.50 1 d P . .
H34A H 0.5758 -0.3188 -0.1306 0.104 Uiso 0.50 1 calc PR . .
H34B H 0.4436 -0.3171 -0.1652 0.104 Uiso 0.50 1 calc PR . .
C32 C 0.615(2) -0.2606(9) 0.150(3) 0.116(8) Uiso 0.50 1 d P . .
H32A H 0.5515 -0.2480 0.1788 0.139 Uiso 0.50 1 calc PR . .
H32B H 0.6840 -0.2500 0.2166 0.139 Uiso 0.50 1 calc PR . .
C33 C 0.611(2) -0.2456(11) 0.006(3) 0.128(9) Uiso 0.50 1 d P . .
H33A H 0.6132 -0.2122 0.0037 0.154 Uiso 0.50 1 calc PR . .
H33B H 0.6765 -0.2571 -0.0201 0.154 Uiso 0.50 1 calc PR . .
O10 O 1.080(3) -0.4747(11) 1.549(3) 0.105(9) Uiso 0.25 1 d P . .
H10 H 1.0759 -0.4503 1.5907 0.158 Uiso 0.25 1 calc PR . .
C36 C 1.090(4) -0.4652(17) 1.409(5) 0.097(12) Uiso 0.25 1 d P . .
H36B H 1.0563 -0.4359 1.3773 0.146 Uiso 0.25 1 calc PR . .
H36A H 1.0518 -0.4888 1.3439 0.146 Uiso 0.25 1 calc PR . .
H36C H 1.1682 -0.4646 1.4100 0.146 Uiso 0.25 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0499(6) 0.0256(5) 0.0808(8) -0.0046(4) 0.0254(5) -0.0050(4)
O1 0.089(4) 0.031(2) 0.087(4) -0.008(2) 0.038(3) -0.012(2)
O2 0.081(4) 0.032(3) 0.101(4) -0.013(3) 0.028(3) 0.001(2)
O3 0.079(4) 0.038(3) 0.102(4) 0.002(3) 0.042(3) -0.002(3)
O4 0.076(4) 0.035(3) 0.108(4) 0.010(3) 0.038(3) 0.002(2)
O5 0.066(3) 0.044(3) 0.067(3) 0.003(2) 0.027(3) 0.008(2)
O6 0.079(4) 0.053(3) 0.102(5) 0.010(3) 0.024(3) 0.015(3)
N1 0.041(3) 0.027(3) 0.070(4) 0.004(2) 0.018(3) -0.003(2)
N2 0.039(3) 0.035(3) 0.077(4) 0.010(3) 0.020(3) 0.004(2)
N3 0.051(3) 0.028(3) 0.084(4) 0.009(3) 0.025(3) 0.003(2)
C1 0.063(5) 0.041(4) 0.093(6) -0.013(4) 0.036(4) -0.006(3)
C2 0.070(5) 0.040(4) 0.083(5) -0.006(3) 0.038(4) -0.001(3)
C3 0.090(6) 0.035(4) 0.069(5) -0.002(3) 0.037(4) -0.004(4)
C4 0.077(5) 0.030(3) 0.081(5) 0.003(3) 0.033(4) -0.003(3)
C5 0.100(6) 0.032(4) 0.074(5) -0.004(3) 0.032(5) 0.000(4)
C6 0.072(5) 0.034(4) 0.091(6) 0.000(3) 0.039(4) 0.004(3)
C7 0.064(5) 0.032(4) 0.101(6) -0.006(4) 0.039(4) 0.000(3)
C8 0.064(5) 0.037(4) 0.083(5) -0.006(4) 0.032(4) 0.001(3)
C9 0.085(5) 0.031(3) 0.067(5) -0.004(3) 0.026(4) -0.003(3)
C10 0.124(7) 0.033(4) 0.072(5) -0.003(3) 0.049(5) -0.017(4)
C11 0.105(6) 0.028(3) 0.076(5) -0.003(3) 0.041(5) -0.008(4)
C12 0.055(4) 0.029(3) 0.060(4) 0.004(3) 0.015(3) 0.003(3)
C13 0.067(4) 0.036(3) 0.060(4) 0.000(3) 0.019(4) -0.003(3)
C14 0.081(5) 0.037(4) 0.066(5) -0.008(3) 0.028(4) 0.000(3)
C15 0.051(4) 0.031(3) 0.054(4) 0.002(3) 0.013(3) -0.001(3)
C16 0.043(4) 0.035(3) 0.076(5) 0.003(3) 0.017(3) -0.006(3)
C17 0.043(3) 0.032(3) 0.073(5) 0.003(3) 0.022(3) 0.005(3)
C18 0.045(3) 0.032(3) 0.058(4) 0.005(3) 0.017(3) 0.002(3)
C19 0.051(4) 0.031(3) 0.053(4) 0.002(3) 0.016(3) 0.004(3)
C20 0.050(4) 0.029(3) 0.061(4) -0.001(3) 0.016(3) 0.004(3)
C21 0.042(3) 0.031(3) 0.070(4) 0.000(3) 0.021(3) 0.003(3)
C22 0.055(4) 0.059(5) 0.072(5) 0.015(4) 0.013(4) -0.003(4)
C23 0.065(5) 0.058(5) 0.073(5) 0.011(4) 0.023(4) -0.005(4)
C24 0.055(4) 0.048(4) 0.094(6) 0.016(4) 0.010(4) -0.002(3)
C25 0.054(4) 0.044(4) 0.098(6) 0.017(4) 0.021(4) -0.002(3)
C26 0.043(3) 0.028(3) 0.076(5) 0.007(3) 0.020(3) -0.002(3)
C27 0.053(4) 0.026(3) 0.089(5) 0.001(3) 0.032(4) -0.003(3)
C28 0.047(4) 0.031(3) 0.091(5) 0.001(3) 0.022(4) -0.004(3)
C29 0.056(4) 0.051(4) 0.097(6) 0.017(4) 0.036(4) 0.007(3)
C30 0.055(4) 0.042(4) 0.099(6) 0.016(4) 0.036(4) 0.011(3)

_geom_special_details            
;
;

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 O1 1.956(5) . ?
Co1 O3 1.999(5) 1_556 ?
Co1 O4 2.385(6) 1_556 ?
Co1 N2 2.073(5) 2_756 ?
Co1 N3 2.037(6) 2_856 ?
Co1 C8 2.515(8) 1_556 ?
O1 C1 1.235(10) . ?
O2 C1 1.252(9) . ?
O3 C8 1.235(9) . ?
O3 Co1 1.999(5) 1_554 ?
O4 C8 1.246(9) . ?
O4 Co1 2.385(6) 1_554 ?
O5 C20 1.220(8) . ?
O6 C20 1.337(9) . ?
O6 H6 0.8400 . ?
N1 C18 1.331(8) . ?
N1 C17 1.340(8) . ?
N2 C23 1.329(10) . ?
N2 C24 1.364(10) . ?
N2 Co1 2.073(5) 2_746 ?
N3 C28 1.315(9) . ?
N3 C29 1.333(9) . ?
N3 Co1 2.037(6) 2_846 ?
C1 C2 1.505(11) . ?
C2 C7 1.355(11) . ?
C2 C3 1.407(10) . ?
C3 C4 1.378(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.399(11) . ?
C4 C9 1.488(9) . ?
C5 C6 1.390(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.385(11) . ?
C6 C8 1.490(11) . ?
C7 H7A 0.9500 . ?
C8 Co1 2.515(8) 1_554 ?
C9 C14 1.392(11) . ?
C9 C10 1.395(10) . ?
C10 C11 1.399(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(10) . ?
C12 C15 1.489(9) . ?
C13 C14 1.394(9) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(9) . ?
C15 C19 1.394(9) . ?
C16 C17 1.378(9) . ?
C16 H16A 0.9500 . ?
C17 C26 1.490(9) . ?
C18 C19 1.401(8) . ?
C18 C21 1.467(9) . ?
C19 C20 1.505(9) . ?
C21 C25 1.361(10) . ?
C21 C22 1.409(10) . ?
C22 C23 1.388(11) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(10) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.367(9) . ?
C26 C30 1.406(9) . ?
C27 C28 1.383(9) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.366(10) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
O7 C31 1.308(18) . ?
O7 H7 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O8 C35 1.37(2) . ?
O8 C32 1.51(3) . ?
O9 C33 1.37(3) . ?
O9 C34 1.39(2) . ?
C35 C34 1.52(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C32 C33 1.47(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O10 C36 1.45(5) . ?
O10 H10 0.8400 . ?
C36 H36B 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 92.2(2) . 1_556 ?
O1 Co1 N3 107.0(2) . 2_856 ?
O3 Co1 N3 121.9(3) 1_556 2_856 ?
O1 Co1 N2 112.9(2) . 2_756 ?
O3 Co1 N2 112.2(2) 1_556 2_756 ?
N3 Co1 N2 109.4(2) 2_856 2_756 ?
O1 Co1 O4 149.7(2) . 1_556 ?
O3 Co1 O4 58.2(2) 1_556 1_556 ?
N3 Co1 O4 86.3(2) 2_856 1_556 ?
N2 Co1 O4 86.6(2) 2_756 1_556 ?
O1 Co1 C8 121.1(2) . 1_556 ?
O3 Co1 C8 29.0(2) 1_556 1_556 ?
N3 Co1 C8 107.0(3) 2_856 1_556 ?
N2 Co1 C8 98.9(2) 2_756 1_556 ?
O4 Co1 C8 29.3(2) 1_556 1_556 ?
C1 O1 Co1 110.3(5) . . ?
C8 O3 Co1 99.3(5) . 1_554 ?
C8 O4 Co1 81.1(5) . 1_554 ?
C20 O6 H6 109.5 . . ?
C18 N1 C17 118.0(5) . . ?
C23 N2 C24 116.6(6) . . ?
C23 N2 Co1 121.4(5) . 2_746 ?
C24 N2 Co1 121.8(5) . 2_746 ?
C28 N3 C29 117.6(6) . . ?
C28 N3 Co1 122.1(5) . 2_846 ?
C29 N3 Co1 120.1(5) . 2_846 ?
O1 C1 O2 124.5(7) . . ?
O1 C1 C2 116.8(7) . . ?
O2 C1 C2 118.7(8) . . ?
C7 C2 C3 120.9(7) . . ?
C7 C2 C1 118.9(7) . . ?
C3 C2 C1 120.1(7) . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 117.2(7) . . ?
C3 C4 C9 122.1(7) . . ?
C5 C4 C9 120.7(7) . . ?
C6 C5 C4 121.4(7) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 C8 119.6(7) . . ?
C5 C6 C8 119.9(7) . . ?
C2 C7 C6 119.2(7) . . ?
C2 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
O3 C8 O4 120.9(8) . . ?
O3 C8 C6 118.3(7) . . ?
O4 C8 C6 120.7(7) . . ?
O3 C8 Co1 51.7(4) . 1_554 ?
O4 C8 Co1 69.6(5) . 1_554 ?
C6 C8 Co1 166.2(6) . 1_554 ?
C14 C9 C10 117.2(7) . . ?
C14 C9 C4 122.0(7) . . ?
C10 C9 C4 120.8(7) . . ?
C9 C10 C11 121.1(7) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 121.1(7) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C13 C12 C11 118.0(6) . . ?
C13 C12 C15 122.6(6) . . ?
C11 C12 C15 119.1(6) . . ?
C12 C13 C14 120.9(7) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C9 C14 C13 121.6(7) . . ?
C9 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C16 C15 C19 117.4(6) . . ?
C16 C15 C12 117.3(6) . . ?
C19 C15 C12 125.3(6) . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
N1 C17 C16 122.6(6) . . ?
N1 C17 C26 116.1(5) . . ?
C16 C17 C26 121.3(6) . . ?
N1 C18 C19 122.9(6) . . ?
N1 C18 C21 114.2(5) . . ?
C19 C18 C21 122.7(6) . . ?
C15 C19 C18 118.8(6) . . ?
C15 C19 C20 120.8(6) . . ?
C18 C19 C20 120.3(6) . . ?
O5 C20 O6 126.0(6) . . ?
O5 C20 C19 119.7(6) . . ?
O6 C20 C19 114.3(6) . . ?
C25 C21 C22 117.4(6) . . ?
C25 C21 C18 121.5(6) . . ?
C22 C21 C18 121.0(6) . . ?
C23 C22 C21 118.5(7) . . ?
C23 C22 H22A 120.8 . . ?
C21 C22 H22A 120.8 . . ?
N2 C23 C22 124.1(7) . . ?
N2 C23 H23A 117.9 . . ?
C22 C23 H23A 117.9 . . ?
N2 C24 C25 122.4(8) . . ?
N2 C24 H24A 118.8 . . ?
C25 C24 H24A 118.8 . . ?
C21 C25 C24 120.8(7) . . ?
C21 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C30 116.9(6) . . ?
C27 C26 C17 122.3(6) . . ?
C30 C26 C17 120.6(6) . . ?
C26 C27 C28 119.7(6) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
N3 C28 C27 123.0(6) . . ?
N3 C28 H28A 118.5 . . ?
C27 C28 H28A 118.5 . . ?
N3 C29 C30 123.2(7) . . ?
N3 C29 H29A 118.4 . . ?
C30 C29 H29A 118.4 . . ?
C29 C30 C26 118.9(7) . . ?
C29 C30 H30A 120.5 . . ?
C26 C30 H30A 120.5 . . ?
C31 O7 H7 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 O8 C32 110.0(17) . . ?
C33 O9 C34 110.7(19) . . ?
O8 C35 C34 113.1(17) . . ?
O8 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
O8 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
O9 C34 C35 110.1(17) . . ?
O9 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
O9 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C33 C32 O8 108(2) . . ?
C33 C32 H32A 110.1 . . ?
O8 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
O8 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O9 C33 C32 113(2) . . ?
O9 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
O9 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C36 O10 H10 109.5 . . ?
O10 C36 H36B 109.5 . . ?
O10 C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Co1 O1 C1 179.2(5) 1_556 . . . ?
N3 Co1 O1 C1 -56.5(6) 2_856 . . . ?
N2 Co1 O1 C1 63.9(6) 2_756 . . . ?
O4 Co1 O1 C1 -169.4(5) 1_556 . . . ?
C8 Co1 O1 C1 -179.2(5) 1_556 . . . ?
Co1 O1 C1 O2 -4.8(10) . . . . ?
Co1 O1 C1 C2 174.1(5) . . . . ?
O1 C1 C2 C7 -165.1(8) . . . . ?
O2 C1 C2 C7 13.9(12) . . . . ?
O1 C1 C2 C3 18.9(12) . . . . ?
O2 C1 C2 C3 -162.1(8) . . . . ?
C7 C2 C3 C4 -2.1(13) . . . . ?
C1 C2 C3 C4 173.8(8) . . . . ?
C2 C3 C4 C5 2.3(13) . . . . ?
C2 C3 C4 C9 -177.8(8) . . . . ?
C3 C4 C5 C6 -0.6(13) . . . . ?
C9 C4 C5 C6 179.5(8) . . . . ?
C4 C5 C6 C7 -1.4(13) . . . . ?
C4 C5 C6 C8 -175.7(8) . . . . ?
C3 C2 C7 C6 0.0(12) . . . . ?
C1 C2 C7 C6 -175.9(7) . . . . ?
C5 C6 C7 C2 1.7(12) . . . . ?
C8 C6 C7 C2 176.0(7) . . . . ?
Co1 O3 C8 O4 -7.6(8) 1_554 . . . ?
Co1 O3 C8 C6 168.7(6) 1_554 . . . ?
Co1 O4 C8 O3 6.3(7) 1_554 . . . ?
Co1 O4 C8 C6 -169.9(7) 1_554 . . . ?
C7 C6 C8 O3 -175.1(7) . . . . ?
C5 C6 C8 O3 -0.7(12) . . . . ?
C7 C6 C8 O4 1.2(12) . . . . ?
C5 C6 C8 O4 175.6(8) . . . . ?
C7 C6 C8 Co1 -134.9(19) . . . 1_554 ?
C5 C6 C8 Co1 40(3) . . . 1_554 ?
C3 C4 C9 C14 19.0(13) . . . . ?
C5 C4 C9 C14 -161.2(8) . . . . ?
C3 C4 C9 C10 -159.2(9) . . . . ?
C5 C4 C9 C10 20.6(13) . . . . ?
C14 C9 C10 C11 -3.2(14) . . . . ?
C4 C9 C10 C11 175.1(8) . . . . ?
C9 C10 C11 C12 0.0(15) . . . . ?
C10 C11 C12 C13 3.1(13) . . . . ?
C10 C11 C12 C15 -172.1(8) . . . . ?
C11 C12 C13 C14 -3.1(11) . . . . ?
C15 C12 C13 C14 172.0(7) . . . . ?
C10 C9 C14 C13 3.3(13) . . . . ?
C4 C9 C14 C13 -174.9(8) . . . . ?
C12 C13 C14 C9 -0.2(12) . . . . ?
C13 C12 C15 C16 -131.2(8) . . . . ?
C11 C12 C15 C16 43.8(10) . . . . ?
C13 C12 C15 C19 48.0(10) . . . . ?
C11 C12 C15 C19 -136.9(8) . . . . ?
C19 C15 C16 C17 -1.3(10) . . . . ?
C12 C15 C16 C17 178.0(7) . . . . ?
C18 N1 C17 C16 2.5(10) . . . . ?
C18 N1 C17 C26 -177.1(6) . . . . ?
C15 C16 C17 N1 -0.6(11) . . . . ?
C15 C16 C17 C26 178.9(7) . . . . ?
C17 N1 C18 C19 -2.5(10) . . . . ?
C17 N1 C18 C21 172.4(6) . . . . ?
C16 C15 C19 C18 1.3(10) . . . . ?
C12 C15 C19 C18 -177.9(6) . . . . ?
C16 C15 C19 C20 -178.6(6) . . . . ?
C12 C15 C19 C20 2.1(10) . . . . ?
N1 C18 C19 C15 0.6(10) . . . . ?
C21 C18 C19 C15 -173.8(6) . . . . ?
N1 C18 C19 C20 -179.4(6) . . . . ?
C21 C18 C19 C20 6.1(10) . . . . ?
C15 C19 C20 O5 -107.6(8) . . . . ?
C18 C19 C20 O5 72.4(9) . . . . ?
C15 C19 C20 O6 71.1(8) . . . . ?
C18 C19 C20 O6 -108.8(7) . . . . ?
N1 C18 C21 C25 -113.6(8) . . . . ?
C19 C18 C21 C25 61.3(10) . . . . ?
N1 C18 C21 C22 62.4(9) . . . . ?
C19 C18 C21 C22 -122.7(8) . . . . ?
C25 C21 C22 C23 2.1(11) . . . . ?
C18 C21 C22 C23 -174.0(7) . . . . ?
C24 N2 C23 C22 -3.3(12) . . . . ?
Co1 N2 C23 C22 171.7(7) 2_746 . . . ?
C21 C22 C23 N2 2.0(13) . . . . ?
C23 N2 C24 C25 0.4(12) . . . . ?
Co1 N2 C24 C25 -174.5(6) 2_746 . . . ?
C22 C21 C25 C24 -4.9(12) . . . . ?
C18 C21 C25 C24 171.2(7) . . . . ?
N2 C24 C25 C21 3.7(13) . . . . ?
N1 C17 C26 C27 -26.7(10) . . . . ?
C16 C17 C26 C27 153.7(8) . . . . ?
N1 C17 C26 C30 150.1(7) . . . . ?
C16 C17 C26 C30 -29.5(11) . . . . ?
C30 C26 C27 C28 6.6(11) . . . . ?
C17 C26 C27 C28 -176.4(7) . . . . ?
C29 N3 C28 C27 -4.8(12) . . . . ?
Co1 N3 C28 C27 169.8(6) 2_846 . . . ?
C26 C27 C28 N3 -1.8(12) . . . . ?
C28 N3 C29 C30 6.5(13) . . . . ?
Co1 N3 C29 C30 -168.2(7) 2_846 . . . ?
N3 C29 C30 C26 -1.6(13) . . . . ?
C27 C26 C30 C29 -5.0(12) . . . . ?
C17 C26 C30 C29 178.0(7) . . . . ?
C32 O8 C35 C34 54(2) . . . . ?
C33 O9 C34 C35 56(2) . . . . ?
O8 C35 C34 O9 -55(2) . . . . ?
C35 O8 C32 C33 -54(2) . . . . ?
C34 O9 C33 C32 -62(3) . . . . ?
O8 C32 C33 O9 59(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         2.00
_refine_diff_density_min         -0.63
_refine_diff_density_rms         0.16

#=== END of CIF

# Attachment '- Complex_2.CIF'

data_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 743188'
#TrackingRef '- Complex_2.CIF'

# CONACN #6751

_refine_special_details          
;
Due to the presence of diffuse solvent regions, only some
of the seriously disordered solvents could be found from
Fourier syntheses and, as a result, the R or wR values
were seriously elevated. Therefore, PLATON SQUEEZE was used
to calculate the number of the disordered solvents, according
to the electron counts per cell for solvents. Eight DMF and
four water molecules per cell were estimated based on 360
electrons for solvents, giving a calculated crystal density
of 1.312 g/cm3, which is is reasonable for a metal-organic
framework.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H34 Co2 N6 O12, 4(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C72 H66 Co2 N10 O18'
_chemical_formula_weight         1477.21

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                   10.090(2)
_cell_length_b                   16.362(3)
_cell_length_c                   24.453(5)
_cell_angle_alpha                106.75(3)
_cell_angle_beta                 92.97(3)
_cell_angle_gamma                103.16(3)
_cell_volume                     3734(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5546
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.35

_exptl_crystal_description       tablet
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1532
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Bruker SADABS v2.05'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33315
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.084
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.44
_reflns_number_total             16720
_reflns_number_gt                8858
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    ' ?'
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16667
_refine_ls_number_parameters     720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.222
_refine_ls_wR_factor_gt          0.202
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_restrained_S_all      0.95
_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
Co1 Co 1.40128(5) 1.84431(3) -0.03782(2) 0.03009(15) Uani 1 1 d . . .
Co2 Co 1.95896(6) 1.34862(3) 0.45946(2) 0.03783(16) Uani 1 1 d . . .
O1 O 1.5679(2) 1.91042(18) -0.06041(11) 0.0398(6) Uani 1 1 d . . .
O2 O 1.6399(3) 1.81011(19) -0.03231(13) 0.0508(7) Uani 1 1 d . . .
O3 O 2.2749(3) 1.90682(16) -0.06209(11) 0.0368(6) Uani 1 1 d . . .
O4 O 2.1424(3) 1.81869(17) -0.02239(11) 0.0406(6) Uani 1 1 d . . .
O9 O 1.8377(3) 1.41718(19) 0.43946(12) 0.0479(7) Uani 1 1 d . . .
O10 O 1.7047(3) 1.3337(2) 0.48118(13) 0.0571(8) Uani 1 1 d . . .
O11 O 1.1992(3) 1.30701(19) 0.46008(13) 0.0551(8) Uani 1 1 d . . .
O12 O 1.1265(3) 1.40946(18) 0.43503(12) 0.0484(7) Uani 1 1 d . . .
N1 N 2.1146(3) 2.4394(2) -0.24633(13) 0.0369(7) Uani 1 1 d . . .
N2 N 2.3339(3) 2.7154(2) -0.08824(14) 0.0378(7) Uani 1 1 d . . .
N3 N 1.6311(3) 1.9449(2) 0.25225(13) 0.0370(7) Uani 1 1 d . . .
N4 N 1.4337(3) 1.85405(19) 0.04664(13) 0.0334(7) Uani 1 1 d . . .
N5 N 1.8804(4) 2.2208(2) 0.40722(14) 0.0437(8) Uani 1 1 d . . .
N6 N 1.9854(3) 2.3514(2) -0.45658(13) 0.0379(7) Uani 1 1 d . . .
C1 C 1.6626(3) 1.8739(2) -0.05062(16) 0.0325(8) Uani 1 1 d . . .
C2 C 1.8032(3) 1.9108(2) -0.06358(15) 0.0321(8) Uani 1 1 d . . .
C3 C 1.8270(4) 1.9776(2) -0.09004(16) 0.0356(8) Uani 1 1 d . . .
H3A H 1.7547 2.0001 -0.0988 0.043 Uiso 1 1 calc R . .
C4 C 1.9562(4) 2.0107(2) -0.10337(16) 0.0354(8) Uani 1 1 d . A .
C5 C 2.0640(4) 1.9765(2) -0.08954(15) 0.0318(8) Uani 1 1 d . . .
H5A H 2.1512 1.9978 -0.0983 0.038 Uiso 1 1 calc R . .
C6 C 2.0423(3) 1.9108(2) -0.06291(15) 0.0284(7) Uani 1 1 d . . .
C7 C 1.9121(3) 1.8785(2) -0.04954(15) 0.0303(8) Uani 1 1 d . . .
H7A H 1.8980 1.8353 -0.0312 0.036 Uiso 1 1 calc R . .
C8 C 2.1583(3) 1.8756(2) -0.04713(15) 0.0306(8) Uani 1 1 d . . .
C9 C 1.9810(4) 2.0815(3) -0.13118(17) 0.0367(9) Uani 1 1 d . . .
C12 C 2.0322(4) 2.2179(3) -0.18107(17) 0.0393(9) Uani 1 1 d . . .
C10 C 2.0584(5) 2.0763(3) -0.1781(2) 0.0380(12) Uiso 0.778(4) 1 d P A 1
H10A H 2.0921 2.0270 -0.1926 0.046 Uiso 0.778(4) 1 calc PR A 1
C11 C 2.0848(5) 2.1444(3) -0.2028(2) 0.0387(12) Uiso 0.778(4) 1 d P A 1
H11A H 2.1367 2.1410 -0.2333 0.046 Uiso 0.778(4) 1 calc PR A 1
C13 C 1.9523(6) 2.2204(4) -0.1370(2) 0.0471(14) Uiso 0.778(4) 1 d P A 1
H13A H 1.9148 2.2682 -0.1232 0.057 Uiso 0.778(4) 1 calc PR A 1
C14 C 1.9274(6) 2.1524(4) -0.1132(2) 0.0472(14) Uiso 0.778(4) 1 d P A 1
H14A H 1.8722 2.1552 -0.0837 0.057 Uiso 0.778(4) 1 calc PR A 1
C10' C 1.882(2) 2.0980(13) -0.1580(8) 0.051(5) Uiso 0.222(4) 1 d P A -2
H10B H 1.7921 2.0657 -0.1592 0.061 Uiso 0.222(4) 1 calc PR A -2
C11' C 1.906(2) 2.1646(13) -0.1858(8) 0.049(5) Uiso 0.222(4) 1 d P A -2
H11B H 1.8338 2.1713 -0.2077 0.059 Uiso 0.222(4) 1 calc PR A -2
C13' C 2.137(2) 2.2150(13) -0.1412(8) 0.051(5) Uiso 0.222(4) 1 d P A -2
H13B H 2.2233 2.2547 -0.1334 0.061 Uiso 0.222(4) 1 calc PR A -2
C14' C 2.1050(18) 2.1484(11) -0.1139(7) 0.039(4) Uiso 0.222(4) 1 d P A -2
H14B H 2.1666 2.1488 -0.0842 0.047 Uiso 0.222(4) 1 calc PR A -2
C15 C 2.0629(4) 2.2934(2) -0.20519(17) 0.0377(9) Uani 1 1 d . A .
C16 C 2.1305(4) 2.3765(3) -0.16913(17) 0.0417(9) Uani 1 1 d . . .
C17 C 2.1531(4) 2.4491(3) -0.19146(16) 0.0375(9) Uani 1 1 d . A .
C18 C 2.0517(4) 2.3579(2) -0.28193(16) 0.0380(9) Uani 1 1 d . A .
C19 C 2.0223(4) 2.2840(3) -0.26251(17) 0.0418(9) Uani 1 1 d . . .
C20 C 2.2185(4) 2.5401(3) -0.15490(17) 0.0390(9) Uani 1 1 d . . .
C21 C 2.3239(6) 2.5630(4) -0.1091(2) 0.0510(15) Uiso 0.806(6) 1 d P A 1
H21A H 2.3573 2.5195 -0.0998 0.061 Uiso 0.806(6) 1 calc PR A 1
C22 C 2.3761(5) 2.6491(3) -0.0787(2) 0.0444(13) Uiso 0.806(6) 1 d P A 1
H22A H 2.4467 2.6627 -0.0490 0.053 Uiso 0.806(6) 1 calc PR A 1
C23 C 2.2353(6) 2.6947(4) -0.1325(2) 0.0480(14) Uiso 0.806(6) 1 d P A 1
H23A H 2.2059 2.7403 -0.1408 0.058 Uiso 0.806(6) 1 calc PR A 1
C24 C 2.1751(6) 2.6093(4) -0.1665(2) 0.0505(14) Uiso 0.806(6) 1 d P A 1
H24A H 2.1065 2.5979 -0.1966 0.061 Uiso 0.806(6) 1 calc PR A 1
C21' C 2.267(4) 2.598(2) -0.1744(16) 0.093(10) Uiso 0.194(6) 1 d P A -2
H21B H 2.2496 2.5893 -0.2137 0.112 Uiso 0.194(6) 1 calc PR A -2
C22' C 2.352(3) 2.683(2) -0.1373(14) 0.084(9) Uiso 0.194(6) 1 d P A -2
H22B H 2.4241 2.7130 -0.1521 0.101 Uiso 0.194(6) 1 calc PR A -2
C23' C 2.227(4) 2.653(2) -0.0692(17) 0.106(12) Uiso 0.194(6) 1 d P A -2
H23B H 2.1944 2.6731 -0.0342 0.127 Uiso 0.194(6) 1 calc PR A -2
C24' C 2.178(4) 2.568(2) -0.1031(16) 0.105(12) Uiso 0.194(6) 1 d P A -2
H24B H 2.1157 2.5291 -0.0901 0.127 Uiso 0.194(6) 1 calc PR A -2
C25 C 2.0208(4) 2.3533(2) -0.34235(16) 0.0386(9) Uani 1 1 d . . .
C26 C 1.9819(5) 2.4188(3) -0.35807(18) 0.0558(13) Uani 1 1 d . A .
H26A H 1.9672 2.4668 -0.3299 0.067 Uiso 1 1 calc R . .
C27 C 1.9642(5) 2.4149(3) -0.41455(18) 0.0473(10) Uani 1 1 d . . .
H27A H 1.9353 2.4601 -0.4235 0.057 Uiso 1 1 calc R A .
C28 C 2.0361(5) 2.2893(3) -0.4419(2) 0.0609(13) Uani 1 1 d . . .
H28A H 2.0615 2.2465 -0.4706 0.073 Uiso 1 1 calc R A .
C29 C 2.0511(5) 2.2876(3) -0.3859(2) 0.0633(13) Uani 1 1 d . A .
H29A H 2.0814 2.2424 -0.3775 0.076 Uiso 1 1 calc R . .
C30 C 2.1703(12) 2.3883(8) -0.1087(5) 0.053(3) Uani 0.40 1 d P A .
O5 O 2.0964(12) 2.4188(7) -0.0711(5) 0.102(3) Uiso 0.40 1 d P . .
O6 O 2.2790(11) 2.3589(7) -0.0939(5) 0.091(3) Uiso 0.40 1 d P . .
H6 H 2.2663 2.3432 -0.0652 0.137 Uiso 0.40 1 calc PR A .
C31 C 1.9232(8) 2.1993(4) -0.2988(3) 0.0486(18) Uani 0.60 1 d P A .
O7 O 1.7870(7) 2.1947(4) -0.3013(3) 0.088(2) Uiso 0.60 1 d P . .
H7 H 1.7439 2.1467 -0.3233 0.132 Uiso 0.60 1 calc PR A .
O8 O 1.9708(6) 2.1365(4) -0.3268(3) 0.0765(17) Uiso 0.60 1 d P . .
C32 C 1.2223(4) 1.3729(3) 0.44377(17) 0.0446(10) Uani 1 1 d . . .
C33 C 1.3619(4) 1.4133(2) 0.43301(16) 0.0382(9) Uani 1 1 d . . .
C34 C 1.4739(4) 1.3842(2) 0.44823(16) 0.0389(9) Uani 1 1 d . . .
H34A H 1.4611 1.3401 0.4658 0.047 Uiso 1 1 calc R . .
C35 C 1.6037(4) 1.4204(2) 0.43742(16) 0.0378(9) Uani 1 1 d . . .
C36 C 1.6216(4) 1.4858(3) 0.41021(16) 0.0408(9) Uani 1 1 d . . .
H36A H 1.7083 1.5087 0.4017 0.049 Uiso 1 1 calc R . .
C37 C 1.5116(4) 1.5174(2) 0.39553(16) 0.0389(9) Uani 1 1 d . . .
C38 C 1.3827(4) 1.4801(3) 0.40731(16) 0.0423(10) Uani 1 1 d . . .
H38A H 1.3083 1.5002 0.3978 0.051 Uiso 1 1 calc R . .
C39 C 1.7215(5) 1.3884(3) 0.45429(17) 0.0428(10) Uani 1 1 d . . .
C40 C 1.5297(4) 1.5896(3) 0.36952(17) 0.0403(9) Uani 1 1 d . . .
C41 C 1.4699(5) 1.6591(3) 0.39032(19) 0.0544(12) Uani 1 1 d . . .
H41A H 1.4178 1.6601 0.4207 0.065 Uiso 1 1 calc R . .
C42 C 1.4874(5) 1.7280(3) 0.36582(19) 0.0555(12) Uani 1 1 d . . .
H42A H 1.4479 1.7746 0.3803 0.067 Uiso 1 1 calc R . .
C43 C 1.5644(4) 1.7267(3) 0.31962(17) 0.0427(10) Uani 1 1 d . . .
C44 C 1.6179(4) 1.6551(3) 0.29734(17) 0.0429(10) Uani 1 1 d . . .
H44A H 1.6641 1.6518 0.2651 0.051 Uiso 1 1 calc R . .
C45 C 1.6037(4) 1.5884(3) 0.32227(17) 0.0436(10) Uani 1 1 d . . .
H45A H 1.6436 1.5420 0.3076 0.052 Uiso 1 1 calc R . .
C46 C 1.5864(4) 1.8019(3) 0.29572(17) 0.0394(9) Uani 1 1 d . . .
C47 C 1.5408(4) 1.7904(3) 0.23893(17) 0.0421(9) Uani 1 1 d . . .
C48 C 1.5625(4) 1.8637(3) 0.21897(16) 0.0385(9) Uani 1 1 d . . .
C49 C 1.6758(4) 1.9559(3) 0.30711(17) 0.0416(9) Uani 1 1 d . B .
C50 C 1.6569(5) 1.8859(3) 0.32993(18) 0.0458(10) Uani 1 1 d . . .
C51 C 1.5130(4) 1.8589(2) 0.15958(16) 0.0360(8) Uani 1 1 d . . .
C52 C 1.4098(5) 1.7909(3) 0.1239(2) 0.0671(15) Uani 1 1 d . . .
H52A H 1.3650 1.7452 0.1370 0.080 Uiso 1 1 calc R . .
C53 C 1.3728(5) 1.7907(3) 0.06829(19) 0.0623(14) Uani 1 1 d . . .
H53A H 1.3026 1.7444 0.0450 0.075 Uiso 1 1 calc R . .
C54 C 1.5260(4) 1.9208(2) 0.08177(17) 0.0430(10) Uani 1 1 d . . .
H54A H 1.5668 1.9670 0.0683 0.052 Uiso 1 1 calc R . .
C55 C 1.5659(5) 1.9262(3) 0.13772(17) 0.0472(11) Uani 1 1 d . . .
H55A H 1.6298 1.9763 0.1611 0.057 Uiso 1 1 calc R . .
C56 C 1.7501(4) 2.0472(3) 0.34152(17) 0.0406(9) Uani 1 1 d . . .
C57 C 1.7059(7) 2.1173(4) 0.3343(3) 0.0501(18) Uiso 0.654(5) 1 d P B 1
H57A H 1.6322 2.1081 0.3069 0.060 Uiso 0.654(5) 1 calc PR B 1
C58 C 1.7731(7) 2.2021(4) 0.3686(3) 0.0497(17) Uiso 0.654(5) 1 d P B 1
H58A H 1.7402 2.2487 0.3639 0.060 Uiso 0.654(5) 1 calc PR B 1
C59 C 1.9344(7) 2.1538(4) 0.4089(3) 0.0497(17) Uiso 0.654(5) 1 d P B 1
H59A H 2.0161 2.1665 0.4327 0.060 Uiso 0.654(5) 1 calc PR B 1
C60 C 1.8762(7) 2.0681(5) 0.3777(3) 0.0530(18) Uiso 0.654(5) 1 d P B 1
H60A H 1.9182 2.0239 0.3799 0.064 Uiso 0.654(5) 1 calc PR B 1
C57' C 1.823(2) 2.1033(12) 0.3205(8) 0.092(6) Uiso 0.346(5) 1 d P B -2
H57B H 1.8284 2.0875 0.2811 0.111 Uiso 0.346(5) 1 calc PR B -2
C58' C 1.8985(16) 2.1910(10) 0.3570(7) 0.067(4) Uiso 0.346(5) 1 d P B -2
H58B H 1.9626 2.2257 0.3415 0.081 Uiso 0.346(5) 1 calc PR B -2
C59' C 1.7959(19) 2.1670(12) 0.4319(8) 0.089(6) Uiso 0.346(5) 1 d P B -2
H59B H 1.7870 2.1892 0.4707 0.107 Uiso 0.346(5) 1 calc PR B -2
C60' C 1.722(2) 2.0803(12) 0.4017(8) 0.090(6) Uiso 0.346(5) 1 d P B -2
H60B H 1.6601 2.0462 0.4183 0.108 Uiso 0.346(5) 1 calc PR B -2
O13 O 1.3018(8) 1.6680(5) 0.2154(4) 0.090(2) Uiso 0.50 1 d P . .
H13 H 1.2762 1.6144 0.2004 0.134 Uiso 0.50 1 calc PR . .
O14 O 1.5020(8) 1.6495(5) 0.1659(3) 0.083(2) Uiso 0.50 1 d P . .
C61 C 1.4500(10) 1.7007(6) 0.2057(4) 0.053(2) Uiso 0.50 1 d P . .
O15 O 1.8011(9) 1.8797(6) 0.4076(4) 0.089(2) Uiso 0.50 1 d P . .
H15 H 1.8215 1.9003 0.4426 0.134 Uiso 0.50 1 calc PR . .
O16 O 1.6320(9) 1.9447(6) 0.4294(4) 0.098(3) Uiso 0.50 1 d P . .
C62 C 1.7016(9) 1.9051(5) 0.3926(4) 0.045(2) Uiso 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0283(3) 0.0297(3) 0.0352(3) 0.0177(2) -0.0021(2) 0.0044(2)
Co2 0.0485(4) 0.0321(3) 0.0356(3) 0.0183(2) 0.0003(2) 0.0064(2)
O1 0.0235(13) 0.0521(17) 0.0521(16) 0.0274(14) 0.0020(11) 0.0119(12)
O2 0.0308(15) 0.0587(19) 0.072(2) 0.0391(16) 0.0073(14) 0.0054(13)
O3 0.0291(14) 0.0324(14) 0.0544(17) 0.0234(12) 0.0047(12) 0.0059(11)
O4 0.0385(15) 0.0440(16) 0.0509(16) 0.0287(13) 0.0051(12) 0.0152(12)
O9 0.0447(18) 0.0514(18) 0.0571(18) 0.0251(15) 0.0124(14) 0.0191(14)
O10 0.058(2) 0.072(2) 0.065(2) 0.0427(18) 0.0147(16) 0.0329(17)
O11 0.0508(19) 0.0487(18) 0.072(2) 0.0341(16) 0.0056(15) 0.0044(14)
O12 0.0446(17) 0.0454(17) 0.0570(18) 0.0210(14) 0.0046(14) 0.0089(14)
N1 0.0446(19) 0.0300(17) 0.0372(18) 0.0143(14) 0.0044(14) 0.0066(14)
N2 0.0422(19) 0.0331(17) 0.0396(19) 0.0161(15) -0.0001(14) 0.0076(14)
N3 0.0424(19) 0.0318(17) 0.0364(18) 0.0141(14) -0.0002(14) 0.0054(14)
N4 0.0327(17) 0.0317(16) 0.0370(17) 0.0178(14) -0.0009(13) 0.0024(13)
N5 0.053(2) 0.0376(19) 0.0402(19) 0.0157(15) -0.0014(16) 0.0072(16)
N6 0.052(2) 0.0301(17) 0.0355(18) 0.0164(14) 0.0014(15) 0.0103(15)
C1 0.0208(18) 0.036(2) 0.044(2) 0.0200(17) 0.0019(15) 0.0045(15)
C2 0.0217(18) 0.040(2) 0.038(2) 0.0168(17) 0.0010(15) 0.0090(15)
C3 0.0234(19) 0.044(2) 0.046(2) 0.0221(18) 0.0033(16) 0.0119(16)
C4 0.032(2) 0.042(2) 0.041(2) 0.0245(18) 0.0056(16) 0.0107(17)
C5 0.0216(18) 0.038(2) 0.040(2) 0.0176(17) 0.0033(15) 0.0071(15)
C6 0.0213(18) 0.0317(19) 0.0323(19) 0.0122(15) -0.0004(14) 0.0049(14)
C7 0.0269(19) 0.0306(19) 0.035(2) 0.0150(16) 0.0004(15) 0.0060(15)
C8 0.0235(19) 0.0330(19) 0.034(2) 0.0089(16) -0.0035(14) 0.0077(15)
C9 0.0256(19) 0.045(2) 0.049(2) 0.0271(19) 0.0078(17) 0.0114(16)
C12 0.046(2) 0.041(2) 0.041(2) 0.0272(18) 0.0060(18) 0.0120(18)
C15 0.042(2) 0.036(2) 0.040(2) 0.0203(18) 0.0084(17) 0.0098(17)
C16 0.051(3) 0.041(2) 0.036(2) 0.0178(18) -0.0013(18) 0.0104(19)
C17 0.041(2) 0.039(2) 0.035(2) 0.0141(17) 0.0052(17) 0.0095(17)
C18 0.044(2) 0.035(2) 0.037(2) 0.0166(17) 0.0008(17) 0.0080(17)
C19 0.049(2) 0.034(2) 0.043(2) 0.0164(18) 0.0019(18) 0.0086(18)
C20 0.045(2) 0.036(2) 0.036(2) 0.0132(17) 0.0047(17) 0.0075(18)
C25 0.047(2) 0.030(2) 0.039(2) 0.0165(17) 0.0019(18) 0.0041(17)
C26 0.104(4) 0.031(2) 0.037(2) 0.0126(19) 0.000(2) 0.025(2)
C27 0.061(3) 0.038(2) 0.049(3) 0.020(2) 0.001(2) 0.017(2)
C28 0.080(4) 0.060(3) 0.053(3) 0.023(2) 0.006(2) 0.031(3)
C29 0.090(4) 0.056(3) 0.057(3) 0.029(2) 0.000(3) 0.032(3)
C30 0.060(7) 0.062(7) 0.048(7) 0.026(6) 0.000(5) 0.026(6)
C31 0.072(5) 0.032(4) 0.046(4) 0.013(3) 0.008(4) 0.019(3)
C32 0.047(3) 0.045(2) 0.042(2) 0.015(2) -0.0034(19) 0.012(2)
C33 0.049(2) 0.031(2) 0.034(2) 0.0123(17) 0.0045(17) 0.0074(17)
C34 0.054(3) 0.030(2) 0.036(2) 0.0160(17) 0.0043(18) 0.0104(18)
C35 0.045(2) 0.036(2) 0.036(2) 0.0136(17) 0.0036(17) 0.0119(18)
C36 0.050(3) 0.040(2) 0.036(2) 0.0186(18) 0.0054(18) 0.0113(19)
C37 0.047(2) 0.034(2) 0.039(2) 0.0187(17) 0.0051(18) 0.0095(18)
C38 0.051(3) 0.042(2) 0.039(2) 0.0178(18) 0.0005(18) 0.0171(19)
C39 0.054(3) 0.042(2) 0.038(2) 0.0133(19) 0.0078(19) 0.023(2)
C40 0.048(2) 0.041(2) 0.037(2) 0.0199(18) 0.0018(18) 0.0096(18)
C41 0.075(3) 0.052(3) 0.056(3) 0.033(2) 0.027(2) 0.029(2)
C42 0.079(3) 0.050(3) 0.056(3) 0.031(2) 0.023(2) 0.030(2)
C43 0.057(3) 0.040(2) 0.034(2) 0.0187(18) -0.0041(18) 0.0095(19)
C44 0.043(2) 0.046(2) 0.044(2) 0.0209(19) 0.0089(18) 0.0096(19)
C45 0.053(3) 0.039(2) 0.048(2) 0.0233(19) 0.011(2) 0.0165(19)
C46 0.048(2) 0.037(2) 0.037(2) 0.0176(17) 0.0030(17) 0.0112(18)
C47 0.050(3) 0.038(2) 0.043(2) 0.0209(19) 0.0046(18) 0.0099(18)
C48 0.043(2) 0.037(2) 0.037(2) 0.0145(17) 0.0015(17) 0.0071(17)
C49 0.047(2) 0.039(2) 0.041(2) 0.0178(18) -0.0014(18) 0.0082(18)
C50 0.057(3) 0.035(2) 0.045(2) 0.0193(19) -0.002(2) 0.0041(19)
C51 0.040(2) 0.036(2) 0.035(2) 0.0164(17) 0.0016(16) 0.0079(17)
C52 0.084(4) 0.053(3) 0.053(3) 0.030(2) -0.006(3) -0.019(3)
C53 0.066(3) 0.058(3) 0.047(3) 0.023(2) -0.007(2) -0.021(2)
C54 0.057(3) 0.028(2) 0.041(2) 0.0179(17) -0.0042(19) -0.0021(18)
C55 0.067(3) 0.029(2) 0.038(2) 0.0146(17) -0.007(2) -0.0045(19)
C56 0.051(3) 0.034(2) 0.037(2) 0.0167(17) -0.0034(18) 0.0065(18)

_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 O1 1.979(3) . ?
Co1 O3 1.972(2) 1_455 ?
Co1 N2 2.047(3) 1_445 ?
Co1 N4 2.028(3) . ?
Co2 N5 2.057(3) 1_545 ?
Co2 N6 2.042(3) 1_546 ?
Co2 O9 1.968(3) . ?
Co2 O12 1.971(3) 1_655 ?
O1 C1 1.283(4) . ?
O2 C1 1.230(4) . ?
O3 C8 1.287(4) . ?
O4 C8 1.236(4) . ?
O9 C39 1.273(5) . ?
O10 C39 1.242(5) . ?
O11 C32 1.233(5) . ?
O12 C32 1.286(5) . ?
N1 C17 1.331(5) . ?
N1 C18 1.352(5) . ?
N2 C22' 1.21(3) . ?
N2 C22 1.326(6) . ?
N2 C23 1.342(6) . ?
N2 C23' 1.49(4) . ?
N3 C49 1.341(5) . ?
N3 C48 1.344(5) . ?
N4 C54 1.308(5) . ?
N4 C53 1.339(5) . ?
N5 C58' 1.225(16) . ?
N5 C58 1.318(7) . ?
N5 C59 1.340(7) . ?
N5 C59' 1.373(19) . ?
N6 C27 1.299(5) . ?
N6 C28 1.362(5) . ?
C1 C2 1.498(5) . ?
C2 C7 1.391(5) . ?
C2 C3 1.406(5) . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.400(5) . ?
C4 C9 1.486(5) . ?
C5 C6 1.391(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.393(5) . ?
C6 C8 1.496(5) . ?
C7 H7A 0.9300 . ?
C9 C10' 1.29(2) . ?
C9 C14 1.359(6) . ?
C9 C14' 1.412(18) . ?
C9 C10 1.414(6) . ?
C12 C11' 1.34(2) . ?
C12 C13 1.375(7) . ?
C12 C11 1.402(6) . ?
C12 C13' 1.42(2) . ?
C12 C15 1.494(5) . ?
C10 C11 1.395(7) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C13 C14 1.379(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C10' C11' 1.43(3) . ?
C10' H10B 0.9300 . ?
C11' H11B 0.9300 . ?
C13' C14' 1.42(2) . ?
C13' H13B 0.9300 . ?
C14' H14B 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C19 1.394(5) . ?
C16 C17 1.423(5) . ?
C16 C30 1.455(11) . ?
C17 C20 1.475(5) . ?
C18 C19 1.400(5) . ?
C18 C25 1.470(5) . ?
C19 C31 1.507(8) . ?
C20 C21' 1.20(4) . ?
C20 C24' 1.34(4) . ?
C20 C24 1.396(7) . ?
C20 C21 1.406(7) . ?
C21 C22 1.354(7) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.380(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C21' C22' 1.46(4) . ?
C21' H21B 0.9300 . ?
C22' H22B 0.9300 . ?
C23' C24' 1.36(5) . ?
C23' H23B 0.9300 . ?
C24' H24B 0.9300 . ?
C25 C26 1.366(5) . ?
C25 C29 1.381(6) . ?
C26 C27 1.364(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.378(6) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 O5 1.275(15) . ?
C30 O6 1.366(14) . ?
O6 H6 0.8200 . ?
C31 O8 1.268(9) . ?
C31 O7 1.357(10) . ?
O7 H7 0.8200 . ?
C32 C33 1.485(6) . ?
C33 C38 1.392(5) . ?
C33 C34 1.395(5) . ?
C34 C35 1.381(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.398(5) . ?
C35 C39 1.489(5) . ?
C36 C37 1.398(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.388(6) . ?
C37 C40 1.477(5) . ?
C38 H38A 0.9300 . ?
C40 C41 1.389(6) . ?
C40 C45 1.406(5) . ?
C41 C42 1.402(5) . ?
C41 H41A 0.9300 . ?
C42 C43 1.401(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.383(6) . ?
C43 C46 1.485(5) . ?
C44 C45 1.380(5) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C47 1.386(5) . ?
C46 C50 1.388(5) . ?
C47 C48 1.398(5) . ?
C47 C61 1.509(10) . ?
C48 C51 1.485(5) . ?
C49 C50 1.393(5) . ?
C49 C56 1.484(5) . ?
C50 C62 1.496(9) . ?
C51 C55 1.373(5) . ?
C51 C52 1.380(6) . ?
C52 C53 1.389(6) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C55 1.378(5) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 C57' 1.288(19) . ?
C56 C57 1.374(7) . ?
C56 C60 1.424(8) . ?
C56 C60' 1.482(18) . ?
C57 C58 1.390(9) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C60 1.362(9) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C57' C58' 1.46(2) . ?
C57' H57B 0.9300 . ?
C58' H58B 0.9300 . ?
C59' C60' 1.40(2) . ?
C59' H59B 0.9300 . ?
C60' H60B 0.9300 . ?
O13 C61 1.524(12) . ?
O13 H13 0.8200 . ?
O14 C61 1.305(11) . ?
O15 C62 1.247(11) . ?
O15 H15 0.8200 . ?
O16 C62 1.287(11) . ?

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 Co1 O1 96.24(10) 1_455 . ?
O3 Co1 N4 119.08(12) 1_455 . ?
O1 Co1 N4 109.64(12) . . ?
O3 Co1 N2 105.99(12) 1_455 1_445 ?
O1 Co1 N2 113.75(13) . 1_445 ?
N4 Co1 N2 111.45(12) . 1_445 ?
O9 Co2 O12 97.04(12) . 1_655 ?
O9 Co2 N6 117.49(13) . 1_546 ?
O12 Co2 N6 112.79(13) 1_655 1_546 ?
O9 Co2 N5 105.97(13) . 1_545 ?
O12 Co2 N5 112.92(13) 1_655 1_545 ?
N6 Co2 N5 110.02(13) 1_546 1_545 ?
C1 O1 Co1 105.0(2) . . ?
C8 O3 Co1 105.5(2) . 1_655 ?
C39 O9 Co2 106.4(2) . . ?
C32 O12 Co2 107.7(3) . 1_455 ?
C17 N1 C18 118.9(3) . . ?
C22 N2 C23 116.7(4) . . ?
C22' N2 C23' 111(2) . . ?
C22' N2 Co1 128.4(16) . 1_665 ?
C22 N2 Co1 124.6(3) . 1_665 ?
C23 N2 Co1 118.6(3) . 1_665 ?
C23' N2 Co1 119.2(15) . 1_665 ?
C49 N3 C48 118.3(3) . . ?
C54 N4 C53 116.6(3) . . ?
C54 N4 Co1 120.2(2) . . ?
C53 N4 Co1 122.9(3) . . ?
C58 N5 C59 116.6(5) . . ?
C58' N5 C59' 118.9(12) . . ?
C58' N5 Co2 126.1(8) . 1_565 ?
C58 N5 Co2 119.7(4) . 1_565 ?
C59 N5 Co2 123.7(4) . 1_565 ?
C59' N5 Co2 114.9(8) . 1_565 ?
C27 N6 C28 116.7(4) . . ?
C27 N6 Co2 122.4(3) . 1_564 ?
C28 N6 Co2 120.7(3) . 1_564 ?
O2 C1 O1 122.1(3) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 C2 117.3(3) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 C9 121.2(3) . . ?
C5 C4 C9 120.3(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 C8 120.7(3) . . ?
C7 C6 C8 119.3(3) . . ?
C2 C7 C6 120.1(3) . . ?
C2 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
O4 C8 O3 122.1(3) . . ?
O4 C8 C6 122.0(3) . . ?
O3 C8 C6 115.9(3) . . ?
C10' C9 C14' 117.0(12) . . ?
C14 C9 C10 117.9(4) . . ?
C10' C9 C4 121.4(10) . . ?
C14 C9 C4 121.0(4) . . ?
C14' C9 C4 118.9(8) . . ?
C10 C9 C4 121.0(4) . . ?
C13 C12 C11 119.4(4) . . ?
C11' C12 C13' 118.3(12) . . ?
C11' C12 C15 124.2(9) . . ?
C13 C12 C15 120.1(4) . . ?
C11 C12 C15 120.5(4) . . ?
C13' C12 C15 116.2(9) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C9 C14 C13 122.2(5) . . ?
C9 C14 H14A 118.9 . . ?
C13 C14 H14A 118.9 . . ?
C9 C10' C11' 121.2(18) . . ?
C9 C10' H10B 119.4 . . ?
C11' C10' H10B 119.4 . . ?
C12 C11' C10' 121.6(17) . . ?
C12 C11' H11B 119.2 . . ?
C10' C11' H11B 119.2 . . ?
C14' C13' C12 116.8(16) . . ?
C14' C13' H13B 121.6 . . ?
C12 C13' H13B 121.6 . . ?
C9 C14' C13' 121.3(15) . . ?
C9 C14' H14B 119.4 . . ?
C13' C14' H14B 119.4 . . ?
C16 C15 C19 118.4(3) . . ?
C16 C15 C12 119.1(3) . . ?
C19 C15 C12 122.5(4) . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 C30 119.3(6) . . ?
C17 C16 C30 121.6(6) . . ?
N1 C17 C16 122.1(4) . . ?
N1 C17 C20 115.9(3) . . ?
C16 C17 C20 122.0(3) . . ?
N1 C18 C19 122.1(3) . . ?
N1 C18 C25 114.7(3) . . ?
C19 C18 C25 123.2(3) . . ?
C15 C19 C18 119.5(4) . . ?
C15 C19 C31 118.8(4) . . ?
C18 C19 C31 120.6(4) . . ?
C21' C20 C24' 114(2) . . ?
C24 C20 C21 116.9(4) . . ?
C21' C20 C17 122.7(18) . . ?
C24' C20 C17 118.2(17) . . ?
C24 C20 C17 118.4(4) . . ?
C21 C20 C17 124.6(4) . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
N2 C22 C21 124.7(5) . . ?
N2 C22 H22A 117.6 . . ?
C21 C22 H22A 117.6 . . ?
N2 C23 C24 123.4(5) . . ?
N2 C23 H23A 118.3 . . ?
C24 C23 H23A 118.3 . . ?
C23 C24 C20 119.0(5) . . ?
C23 C24 H24A 120.5 . . ?
C20 C24 H24A 120.5 . . ?
C20 C21' C22' 121(3) . . ?
C20 C21' H21B 119.5 . . ?
C22' C21' H21B 119.5 . . ?
N2 C22' C21' 123(3) . . ?
N2 C22' H22B 118.6 . . ?
C21' C22' H22B 118.6 . . ?
C24' C23' N2 120(3) . . ?
C24' C23' H23B 120.0 . . ?
N2 C23' H23B 120.0 . . ?
C20 C24' C23' 121(3) . . ?
C20 C24' H24B 119.5 . . ?
C23' C24' H24B 119.5 . . ?
C26 C25 C29 116.4(4) . . ?
C26 C25 C18 122.9(4) . . ?
C29 C25 C18 120.0(4) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
N6 C27 C26 123.7(4) . . ?
N6 C27 H27A 118.2 . . ?
C26 C27 H27A 118.2 . . ?
N6 C28 C29 122.2(4) . . ?
N6 C28 H28A 118.9 . . ?
C29 C28 H28A 118.9 . . ?
C28 C29 C25 119.7(4) . . ?
C28 C29 H29A 120.2 . . ?
C25 C29 H29A 120.2 . . ?
O5 C30 O6 120.8(11) . . ?
O5 C30 C16 119.6(10) . . ?
O6 C30 C16 119.3(10) . . ?
C30 O6 H6 109.5 . . ?
O8 C31 O7 122.9(7) . . ?
O8 C31 C19 118.7(7) . . ?
O7 C31 C19 118.4(6) . . ?
C31 O7 H7 109.5 . . ?
O11 C32 O12 121.5(4) . . ?
O11 C32 C33 121.5(4) . . ?
O12 C32 C33 117.1(4) . . ?
C38 C33 C34 119.2(4) . . ?
C38 C33 C32 120.6(4) . . ?
C34 C33 C32 120.2(3) . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 119.3(4) . . ?
C34 C35 C39 119.5(3) . . ?
C36 C35 C39 121.2(4) . . ?
C37 C36 C35 121.3(4) . . ?
C37 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C38 C37 C36 118.0(3) . . ?
C38 C37 C40 119.9(4) . . ?
C36 C37 C40 122.1(4) . . ?
C37 C38 C33 121.7(4) . . ?
C37 C38 H38A 119.2 . . ?
C33 C38 H38A 119.2 . . ?
O10 C39 O9 121.6(4) . . ?
O10 C39 C35 120.2(4) . . ?
O9 C39 C35 118.2(4) . . ?
C41 C40 C45 118.4(3) . . ?
C41 C40 C37 120.4(4) . . ?
C45 C40 C37 121.2(4) . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C44 C43 C42 118.9(4) . . ?
C44 C43 C46 121.6(4) . . ?
C42 C43 C46 119.5(4) . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C44 C45 C40 121.0(4) . . ?
C44 C45 H45A 119.5 . . ?
C40 C45 H45A 119.5 . . ?
C47 C46 C50 118.1(4) . . ?
C47 C46 C43 121.6(4) . . ?
C50 C46 C43 120.2(3) . . ?
C46 C47 C48 119.2(4) . . ?
C46 C47 C61 116.0(5) . . ?
C48 C47 C61 124.0(5) . . ?
N3 C48 C47 122.4(3) . . ?
N3 C48 C51 114.3(3) . . ?
C47 C48 C51 123.3(4) . . ?
N3 C49 C50 122.3(4) . . ?
N3 C49 C56 115.5(3) . . ?
C50 C49 C56 122.2(4) . . ?
C46 C50 C49 119.6(4) . . ?
C46 C50 C62 121.5(4) . . ?
C49 C50 C62 118.6(5) . . ?
C55 C51 C52 115.6(4) . . ?
C55 C51 C48 120.4(4) . . ?
C52 C51 C48 123.9(3) . . ?
C51 C52 C53 119.9(4) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
N4 C53 C52 123.0(4) . . ?
N4 C53 H53A 118.5 . . ?
C52 C53 H53A 118.5 . . ?
N4 C54 C55 123.4(3) . . ?
N4 C54 H54A 118.3 . . ?
C55 C54 H54A 118.3 . . ?
C51 C55 C54 121.1(4) . . ?
C51 C55 H55A 119.4 . . ?
C54 C55 H55A 119.4 . . ?
C57 C56 C60 116.4(5) . . ?
C57' C56 C60' 117.3(12) . . ?
C57' C56 C49 124.1(9) . . ?
C57 C56 C49 119.8(4) . . ?
C60 C56 C49 123.4(4) . . ?
C60' C56 C49 118.0(8) . . ?
C56 C57 C58 119.0(6) . . ?
C56 C57 H57A 120.5 . . ?
C58 C57 H57A 120.5 . . ?
N5 C58 C57 124.2(6) . . ?
N5 C58 H58A 117.9 . . ?
C57 C58 H58A 117.9 . . ?
N5 C59 C60 123.7(6) . . ?
N5 C59 H59A 118.1 . . ?
C60 C59 H59A 118.1 . . ?
C59 C60 C56 119.0(6) . . ?
C59 C60 H60A 120.5 . . ?
C56 C60 H60A 120.5 . . ?
C56 C57' C58' 121.5(16) . . ?
C56 C57' H57B 119.2 . . ?
C58' C57' H57B 119.2 . . ?
N5 C58' C57' 122.5(15) . . ?
N5 C58' H58B 118.8 . . ?
C57' C58' H58B 118.8 . . ?
N5 C59' C60' 123.6(17) . . ?
N5 C59' H59B 118.2 . . ?
C60' C59' H59B 118.2 . . ?
C59' C60' C56 115.0(16) . . ?
C59' C60' H60B 122.5 . . ?
C56 C60' H60B 122.5 . . ?
C61 O13 H13 109.5 . . ?
O14 C61 C47 117.4(8) . . ?
O14 C61 O13 119.0(8) . . ?
C47 C61 O13 123.7(7) . . ?
C62 O15 H15 109.5 . . ?
O15 C62 O16 122.1(9) . . ?
O15 C62 C50 119.4(7) . . ?
O16 C62 C50 118.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.978

_refine_diff_density_max         1.60
_refine_diff_density_min         -0.73
_refine_diff_density_rms         0.09

#===END of CIF