# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_130105a
_database_code_depnum_ccdc_archive 'CCDC 971572'
_audit_update_record             
;
2013-11-12 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 N4 O11 Zn'
_chemical_formula_weight         910.18

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'
Zn Zn 0.2839 1.4301 '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                   10.1894(13)
_cell_length_b                   10.3988(13)
_cell_length_c                   21.838(2)
_cell_angle_alpha                92.912(9)
_cell_angle_beta                 103.316(10)
_cell_angle_gamma                111.412(12)
_cell_volume                     2072.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1345
_cell_measurement_theta_min      2.4608
_cell_measurement_theta_max      28.4642

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9188
_exptl_absorpt_correction_T_max  0.9551
_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            13831
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.1639
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7305
_reflns_number_gt                3778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7305
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_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
Zn1 Zn 0.50951(6) 0.50898(6) 0.23833(3) 0.04080(19) Uani 1 1 d . . .
N1 N 0.4013(4) 0.3539(4) 0.2875(2) 0.0372(11) Uani 1 1 d . . .
N2 N -0.0082(7) -0.1806(6) 0.4364(3) 0.086(2) Uani 1 1 d . . .
N3 N 0.3184(4) 0.4953(4) 0.1720(2) 0.0397(11) Uani 1 1 d . . .
N4 N -0.3977(4) 0.3583(4) -0.0189(2) 0.0470(12) Uani 1 1 d . . .
O1 O 0.5487(4) 0.3727(4) 0.17352(18) 0.0574(11) Uani 1 1 d . . .
O2 O 0.7198(4) 0.4905(4) 0.2586(2) 0.0760(14) Uani 1 1 d . . .
O3 O 0.0171(4) -0.1784(4) 0.17562(17) 0.0526(11) Uani 1 1 d . . .
O4 O -0.0727(4) -0.1352(4) 0.07940(17) 0.0618(12) Uani 1 1 d . . .
H4 H -0.1513 -0.1775 0.0869 0.093 Uiso 1 1 calc R . .
O5 O 0.5952(3) 0.1775(4) 0.10023(16) 0.0478(10) Uani 1 1 d . . .
O6 O 0.5426(4) 0.6766(3) 0.29469(16) 0.0483(10) Uani 1 1 d . . .
O7 O 0.6313(4) 0.7966(4) 0.22243(19) 0.0755(14) Uani 1 1 d . . .
O8 O 0.0745(6) 0.3739(5) 0.4861(2) 0.126(2) Uani 1 1 d . A .
H8 H 0.0575 0.3204 0.5122 0.189 Uiso 1 1 calc R . .
O9 O 0.290(4) 0.472(3) 0.5570(13) 0.116(6) Uani 0.48(2) 1 d P A 1
O9' O 0.294(4) 0.413(3) 0.5354(12) 0.116(6) Uani 0.52(2) 1 d P A 2
O10 O 0.3773(3) 0.8243(3) 0.32931(16) 0.0457(10) Uani 1 1 d . A .
O11 O 0.6792(3) 0.7606(4) 0.10429(17) 0.0748(14) Uani 1 1 d . . .
H11C H 0.6671 0.7725 0.1411 0.090 Uiso 1 1 d R . .
H11D H 0.5956 0.7247 0.0776 0.090 Uiso 1 1 d R . .
C1 C 0.6720(6) 0.3990(6) 0.2103(3) 0.0481(15) Uani 1 1 d . . .
C2 C 0.7611(5) 0.3170(5) 0.2001(3) 0.0352(13) Uani 1 1 d . . .
C3 C 0.7200(5) 0.2097(5) 0.1503(3) 0.0425(14) Uani 1 1 d . . .
C4 C 0.8071(6) 0.1377(6) 0.1451(3) 0.0523(16) Uani 1 1 d . . .
H4A H 0.7769 0.0661 0.1114 0.063 Uiso 1 1 calc R . .
C5 C 0.9385(6) 0.1707(6) 0.1895(3) 0.0628(18) Uani 1 1 d . . .
H5 H 0.9966 0.1208 0.1864 0.075 Uiso 1 1 calc R . .
C6 C 0.9832(6) 0.2781(6) 0.2385(3) 0.0571(17) Uani 1 1 d . . .
H6 H 1.0730 0.3022 0.2682 0.069 Uiso 1 1 calc R . .
C7 C 0.8962(5) 0.3506(5) 0.2440(3) 0.0477(15) Uani 1 1 d . . .
H7 H 0.9281 0.4230 0.2776 0.057 Uiso 1 1 calc R . .
C8 C 0.0362(6) -0.1299(5) 0.1285(3) 0.0402(14) Uani 1 1 d . . .
C9 C 0.1833(5) -0.0541(5) 0.1183(2) 0.0360(13) Uani 1 1 d . . .
C10 C 0.3046(5) -0.0568(5) 0.1616(2) 0.0358(13) Uani 1 1 d . . .
H10 H 0.2917 -0.1109 0.1941 0.043 Uiso 1 1 calc R . .
C11 C 0.4443(5) 0.0188(5) 0.1577(2) 0.0376(13) Uani 1 1 d . . .
H11 H 0.5252 0.0175 0.1875 0.045 Uiso 1 1 calc R . .
C12 C 0.4617(5) 0.0969(5) 0.1085(2) 0.0415(14) Uani 1 1 d . . .
C13 C 0.3418(5) 0.0966(5) 0.0630(2) 0.0479(15) Uani 1 1 d . . .
H13 H 0.3545 0.1466 0.0292 0.058 Uiso 1 1 calc R . .
C14 C 0.2030(5) 0.0210(5) 0.0686(2) 0.0464(15) Uani 1 1 d . . .
H14 H 0.1219 0.0209 0.0385 0.056 Uiso 1 1 calc R . .
C15 C 0.5955(5) 0.7892(6) 0.2726(3) 0.0402(14) Uani 1 1 d . . .
C16 C 0.6177(5) 0.9220(5) 0.3129(2) 0.0344(13) Uani 1 1 d . . .
C17 C 0.5168(5) 0.9313(5) 0.3439(2) 0.0389(14) Uani 1 1 d . . .
C18 C 0.5433(6) 1.0513(6) 0.3827(3) 0.0545(16) Uani 1 1 d . . .
H18 H 0.4734 1.0558 0.4027 0.065 Uiso 1 1 calc R . .
C19 C 0.6717(7) 1.1638(6) 0.3919(3) 0.071(2) Uani 1 1 d . . .
H19 H 0.6913 1.2438 0.4194 0.085 Uiso 1 1 calc R . .
C20 C 0.7720(7) 1.1584(6) 0.3601(3) 0.065(2) Uani 1 1 d . . .
H20 H 0.8592 1.2354 0.3658 0.078 Uiso 1 1 calc R . .
C21 C 0.7437(6) 1.0391(5) 0.3199(3) 0.0516(16) Uani 1 1 d . . .
H21 H 0.8102 1.0377 0.2972 0.062 Uiso 1 1 calc R . .
C22 C 0.2097(11) 0.4548(8) 0.5026(4) 0.087(3) Uani 1 1 d . . .
C23 C 0.2514(7) 0.5572(6) 0.4580(3) 0.0547(17) Uani 1 1 d . A .
C24 C 0.3957(7) 0.6399(6) 0.4676(3) 0.070(2) Uani 1 1 d . . .
H24 H 0.4642 0.6341 0.5026 0.084 Uiso 1 1 calc R A .
C25 C 0.4422(6) 0.7326(6) 0.4261(3) 0.0632(19) Uani 1 1 d . A .
H25 H 0.5408 0.7894 0.4337 0.076 Uiso 1 1 calc R . .
C26 C 0.3422(5) 0.7395(5) 0.3742(3) 0.0399(14) Uani 1 1 d . . .
C27 C 0.1959(6) 0.6573(5) 0.3630(3) 0.0559(17) Uani 1 1 d . A .
H27 H 0.1280 0.6628 0.3276 0.067 Uiso 1 1 calc R . .
C28 C 0.1512(7) 0.5660(6) 0.4052(3) 0.065(2) Uani 1 1 d . . .
H28 H 0.0525 0.5099 0.3980 0.078 Uiso 1 1 calc R A .
C29 C 0.3867(6) 0.3832(5) 0.3451(2) 0.0484(15) Uani 1 1 d . . .
H29 H 0.4324 0.4749 0.3657 0.058 Uiso 1 1 calc R . .
C30 C 0.3053(6) 0.2811(5) 0.3751(2) 0.0478(15) Uani 1 1 d . . .
H30 H 0.2989 0.3047 0.4156 0.057 Uiso 1 1 calc R . .
C31 C 0.2337(5) 0.1446(5) 0.3450(2) 0.0371(13) Uani 1 1 d . . .
C32 C 0.2498(5) 0.1155(5) 0.2857(2) 0.0415(14) Uani 1 1 d . . .
H32 H 0.2043 0.0249 0.2638 0.050 Uiso 1 1 calc R . .
C33 C 0.3335(5) 0.2213(5) 0.2593(2) 0.0422(14) Uani 1 1 d . . .
H33 H 0.3436 0.1994 0.2192 0.051 Uiso 1 1 calc R . .
C34 C 0.1038(8) -0.0682(8) 0.4685(3) 0.092(3) Uani 1 1 d . . .
H34 H 0.1315 -0.0611 0.5126 0.110 Uiso 1 1 calc R . .
C35 C 0.1819(7) 0.0386(7) 0.4412(3) 0.072(2) Uani 1 1 d . . .
H35 H 0.2584 0.1163 0.4667 0.086 Uiso 1 1 calc R . .
C36 C 0.1476(6) 0.0317(6) 0.3759(3) 0.0443(14) Uani 1 1 d . . .
C37 C 0.0300(6) -0.0856(5) 0.3411(3) 0.0580(17) Uani 1 1 d . . .
H37 H 0.0017 -0.0958 0.2969 0.070 Uiso 1 1 calc R . .
C38 C -0.0459(7) -0.1887(7) 0.3735(4) 0.076(2) Uani 1 1 d . . .
H38 H -0.1261 -0.2661 0.3498 0.092 Uiso 1 1 calc R . .
C39 C 0.2392(5) 0.5644(5) 0.1860(2) 0.0419(14) Uani 1 1 d . . .
H39 H 0.2794 0.6306 0.2225 0.050 Uiso 1 1 calc R . .
C40 C 0.1010(5) 0.5435(5) 0.1495(2) 0.0369(13) Uani 1 1 d . . .
H40 H 0.0507 0.5946 0.1618 0.044 Uiso 1 1 calc R . .
C41 C 0.0378(5) 0.4467(5) 0.0949(2) 0.0312(12) Uani 1 1 d . . .
C42 C 0.1221(5) 0.3778(5) 0.0793(2) 0.0453(15) Uani 1 1 d . . .
H42 H 0.0856 0.3133 0.0423 0.054 Uiso 1 1 calc R . .
C43 C 0.2587(6) 0.4038(5) 0.1177(3) 0.0465(15) Uani 1 1 d . . .
H43 H 0.3124 0.3560 0.1058 0.056 Uiso 1 1 calc R . .
C44 C -0.3355(6) 0.4553(5) 0.0325(2) 0.0498(15) Uani 1 1 d . . .
H44 H -0.3895 0.5033 0.0439 0.060 Uiso 1 1 calc R . .
C45 C -0.1955(5) 0.4883(5) 0.0696(2) 0.0423(14) Uani 1 1 d . . .
H45 H -0.1571 0.5579 0.1048 0.051 Uiso 1 1 calc R . .
C46 C -0.1120(5) 0.4192(5) 0.0552(2) 0.0338(13) Uani 1 1 d . . .
C47 C -0.1777(6) 0.3182(5) 0.0011(2) 0.0529(16) Uani 1 1 d . . .
H47 H -0.1263 0.2685 -0.0115 0.063 Uiso 1 1 calc R . .
C48 C -0.3182(6) 0.2917(6) -0.0337(3) 0.0539(16) Uani 1 1 d . . .
H48 H -0.3594 0.2234 -0.0694 0.065 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
Zn1 O6 1.956(3) . ?
Zn1 N3 2.095(4) . ?
Zn1 N1 2.096(4) . ?
Zn1 O1 2.155(4) . ?
Zn1 O2 2.167(4) . ?
N1 C29 1.332(6) . ?
N1 C33 1.335(5) . ?
N2 C34 1.317(7) . ?
N2 C38 1.329(8) . ?
N3 C39 1.333(6) . ?
N3 C43 1.346(5) . ?
N4 C48 1.322(7) . ?
N4 C44 1.331(5) . ?
O1 C1 1.250(6) . ?
O2 C1 1.256(6) . ?
O3 C8 1.194(6) . ?
O4 C8 1.336(6) . ?
O4 H4 0.8200 . ?
O5 C12 1.371(5) . ?
O5 C3 1.392(6) . ?
O6 C15 1.270(6) . ?
O7 C15 1.229(5) . ?
O8 C22 1.277(8) . ?
O8 H8 0.8200 . ?
O9 C22 1.24(3) . ?
O9' C22 1.21(3) . ?
O10 C26 1.374(6) . ?
O10 C17 1.401(5) . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?
C1 C2 1.496(7) . ?
C2 C3 1.388(6) . ?
C2 C7 1.394(6) . ?
C3 C4 1.373(7) . ?
C4 C5 1.371(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.372(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.491(6) . ?
C9 C14 1.379(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.377(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(7) . ?
C13 C14 1.383(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.513(6) . ?
C16 C21 1.380(6) . ?
C16 C17 1.383(6) . ?
C17 C18 1.374(6) . ?
C18 C19 1.363(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.493(9) . ?
C23 C24 1.365(7) . ?
C23 C28 1.385(8) . ?
C24 C25 1.387(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.364(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(6) . ?
C27 C28 1.389(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.386(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(6) . ?
C31 C36 1.485(6) . ?
C32 C33 1.371(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.364(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(6) . ?
C37 C38 1.404(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.381(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.378(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(6) . ?
C41 C46 1.487(6) . ?
C42 C43 1.370(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.375(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.394(6) . ?
C47 C48 1.376(7) . ?
C47 H47 0.9300 . ?
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
O6 Zn1 N3 98.83(16) . . ?
O6 Zn1 N1 100.17(16) . . ?
N3 Zn1 N1 94.98(15) . . ?
O6 Zn1 O1 159.43(14) . . ?
N3 Zn1 O1 91.65(16) . . ?
N1 Zn1 O1 96.47(15) . . ?
O6 Zn1 O2 104.68(15) . . ?
N3 Zn1 O2 149.47(17) . . ?
N1 Zn1 O2 99.67(16) . . ?
O1 Zn1 O2 60.30(14) . . ?
C29 N1 C33 117.3(4) . . ?
C29 N1 Zn1 122.5(3) . . ?
C33 N1 Zn1 120.0(4) . . ?
C34 N2 C38 116.9(6) . . ?
C39 N3 C43 116.3(4) . . ?
C39 N3 Zn1 120.5(4) . . ?
C43 N3 Zn1 122.5(4) . . ?
C48 N4 C44 116.7(5) . . ?
C1 O1 Zn1 90.0(4) . . ?
C1 O2 Zn1 89.2(4) . . ?
C8 O4 H4 109.5 . . ?
C12 O5 C3 118.9(4) . . ?
C15 O6 Zn1 113.6(3) . . ?
C22 O8 H8 109.5 . . ?
C26 O10 C17 118.3(4) . . ?
H11C O11 H11D 108.3 . . ?
O1 C1 O2 120.0(6) . . ?
O1 C1 C2 121.0(5) . . ?
O2 C1 C2 118.9(5) . . ?
C3 C2 C7 117.2(5) . . ?
C3 C2 C1 125.3(5) . . ?
C7 C2 C1 117.6(5) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 O5 116.3(5) . . ?
C2 C3 O5 121.9(5) . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 O4 123.4(5) . . ?
O3 C8 C9 124.1(5) . . ?
O4 C8 C9 112.5(5) . . ?
C14 C9 C10 119.0(4) . . ?
C14 C9 C8 122.7(5) . . ?
C10 C9 C8 118.3(5) . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
O5 C12 C11 123.8(5) . . ?
O5 C12 C13 115.1(5) . . ?
C11 C12 C13 121.1(4) . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C9 C14 C13 120.9(5) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O7 C15 O6 124.7(5) . . ?
O7 C15 C16 119.3(5) . . ?
O6 C15 C16 116.0(5) . . ?
C21 C16 C17 117.9(5) . . ?
C21 C16 C15 119.4(5) . . ?
C17 C16 C15 122.7(4) . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 O10 118.6(5) . . ?
C16 C17 O10 119.6(4) . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.7(5) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
O9' C22 O9 37.1(16) . . ?
O9' C22 O8 117.3(15) . . ?
O9 C22 O8 123.2(16) . . ?
O9' C22 C23 123.6(16) . . ?
O9 C22 C23 120.9(15) . . ?
O8 C22 C23 113.5(8) . . ?
C24 C23 C28 118.5(6) . . ?
C24 C23 C22 118.5(7) . . ?
C28 C23 C22 122.8(6) . . ?
C23 C24 C25 121.3(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 O10 124.0(5) . . ?
C25 C26 C27 120.9(5) . . ?
O10 C26 C27 115.1(5) . . ?
C26 C27 C28 118.9(6) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 120.9(5) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
N1 C29 C30 122.0(5) . . ?
N1 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 117.2(5) . . ?
C32 C31 C36 120.8(5) . . ?
C30 C31 C36 122.0(5) . . ?
C33 C32 C31 119.4(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N1 C33 C32 123.9(5) . . ?
N1 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
N2 C34 C35 124.3(7) . . ?
N2 C34 H34 117.9 . . ?
C35 C34 H34 117.9 . . ?
C34 C35 C36 120.2(6) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 116.7(5) . . ?
C35 C36 C31 121.2(5) . . ?
C37 C36 C31 122.1(5) . . ?
C36 C37 C38 119.1(6) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
N2 C38 C37 122.9(6) . . ?
N2 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
N3 C39 C40 123.8(5) . . ?
N3 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 116.2(5) . . ?
C40 C41 C46 121.4(5) . . ?
C42 C41 C46 122.3(4) . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
N3 C43 C42 122.9(5) . . ?
N3 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
N4 C44 C45 123.4(5) . . ?
N4 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 115.8(5) . . ?
C45 C46 C41 122.8(4) . . ?
C47 C46 C41 121.4(5) . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
N4 C48 C47 123.4(5) . . ?
N4 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?

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
O6 Zn1 N1 C29 -7.2(4) . . . . ?
N3 Zn1 N1 C29 -107.1(4) . . . . ?
O1 Zn1 N1 C29 160.7(4) . . . . ?
O2 Zn1 N1 C29 99.8(4) . . . . ?
O6 Zn1 N1 C33 167.3(4) . . . . ?
N3 Zn1 N1 C33 67.4(4) . . . . ?
O1 Zn1 N1 C33 -24.9(4) . . . . ?
O2 Zn1 N1 C33 -85.8(4) . . . . ?
O6 Zn1 N3 C39 -17.4(4) . . . . ?
N1 Zn1 N3 C39 83.8(4) . . . . ?
O1 Zn1 N3 C39 -179.6(4) . . . . ?
O2 Zn1 N3 C39 -157.6(4) . . . . ?
O6 Zn1 N3 C43 172.0(4) . . . . ?
N1 Zn1 N3 C43 -86.9(4) . . . . ?
O1 Zn1 N3 C43 9.7(4) . . . . ?
O2 Zn1 N3 C43 31.8(5) . . . . ?
O6 Zn1 O1 C1 50.2(6) . . . . ?
N3 Zn1 O1 C1 171.1(3) . . . . ?
N1 Zn1 O1 C1 -93.7(3) . . . . ?
O2 Zn1 O1 C1 3.8(3) . . . . ?
O6 Zn1 O2 C1 -168.5(3) . . . . ?
N3 Zn1 O2 C1 -29.3(5) . . . . ?
N1 Zn1 O2 C1 88.2(3) . . . . ?
O1 Zn1 O2 C1 -3.8(3) . . . . ?
N3 Zn1 O6 C15 -76.7(4) . . . . ?
N1 Zn1 O6 C15 -173.4(3) . . . . ?
O1 Zn1 O6 C15 43.1(6) . . . . ?
O2 Zn1 O6 C15 83.6(4) . . . . ?
Zn1 O1 C1 O2 -6.5(5) . . . . ?
Zn1 O1 C1 C2 169.8(4) . . . . ?
Zn1 O2 C1 O1 6.5(5) . . . . ?
Zn1 O2 C1 C2 -169.9(4) . . . . ?
O1 C1 C2 C3 1.2(8) . . . . ?
O2 C1 C2 C3 177.6(5) . . . . ?
O1 C1 C2 C7 -178.6(5) . . . . ?
O2 C1 C2 C7 -2.2(7) . . . . ?
C7 C2 C3 C4 1.2(8) . . . . ?
C1 C2 C3 C4 -178.6(5) . . . . ?
C7 C2 C3 O5 -173.1(4) . . . . ?
C1 C2 C3 O5 7.1(8) . . . . ?
C12 O5 C3 C4 104.4(6) . . . . ?
C12 O5 C3 C2 -81.1(6) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
O5 C3 C4 C5 174.5(4) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
C3 C2 C7 C6 -1.1(8) . . . . ?
C1 C2 C7 C6 178.7(5) . . . . ?
O3 C8 C9 C14 -168.6(5) . . . . ?
O4 C8 C9 C14 10.1(7) . . . . ?
O3 C8 C9 C10 9.7(8) . . . . ?
O4 C8 C9 C10 -171.7(4) . . . . ?
C14 C9 C10 C11 3.0(8) . . . . ?
C8 C9 C10 C11 -175.4(4) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C3 O5 C12 C11 -15.3(8) . . . . ?
C3 O5 C12 C13 165.5(5) . . . . ?
C10 C11 C12 O5 179.2(5) . . . . ?
C10 C11 C12 C13 -1.7(8) . . . . ?
O5 C12 C13 C14 -178.3(5) . . . . ?
C11 C12 C13 C14 2.5(8) . . . . ?
C10 C9 C14 C13 -2.1(8) . . . . ?
C8 C9 C14 C13 176.1(5) . . . . ?
C12 C13 C14 C9 -0.5(8) . . . . ?
Zn1 O6 C15 O7 -3.9(7) . . . . ?
Zn1 O6 C15 C16 177.6(3) . . . . ?
O7 C15 C16 C21 -40.3(7) . . . . ?
O6 C15 C16 C21 138.3(5) . . . . ?
O7 C15 C16 C17 140.1(5) . . . . ?
O6 C15 C16 C17 -41.2(7) . . . . ?
C21 C16 C17 C18 -2.7(8) . . . . ?
C15 C16 C17 C18 176.8(5) . . . . ?
C21 C16 C17 O10 168.7(5) . . . . ?
C15 C16 C17 O10 -11.8(7) . . . . ?
C26 O10 C17 C18 -78.3(6) . . . . ?
C26 O10 C17 C16 110.0(5) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
O10 C17 C18 C19 -172.3(5) . . . . ?
C17 C18 C19 C20 2.5(10) . . . . ?
C18 C19 C20 C21 -0.8(10) . . . . ?
C17 C16 C21 C20 4.4(8) . . . . ?
C15 C16 C21 C20 -175.1(5) . . . . ?
C19 C20 C21 C16 -2.7(9) . . . . ?
O9' C22 C23 C24 -20.9(17) . . . . ?
O9 C22 C23 C24 23(2) . . . . ?
O8 C22 C23 C24 -173.9(6) . . . . ?
O9' C22 C23 C28 155.2(15) . . . . ?
O9 C22 C23 C28 -161(2) . . . . ?
O8 C22 C23 C28 2.2(10) . . . . ?
C28 C23 C24 C25 0.8(10) . . . . ?
C22 C23 C24 C25 177.0(6) . . . . ?
C23 C24 C25 C26 -1.1(10) . . . . ?
C24 C25 C26 O10 -177.9(5) . . . . ?
C24 C25 C26 C27 0.9(10) . . . . ?
C17 O10 C26 C25 -14.6(8) . . . . ?
C17 O10 C26 C27 166.5(5) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
O10 C26 C27 C28 178.5(5) . . . . ?
C24 C23 C28 C27 -0.3(10) . . . . ?
C22 C23 C28 C27 -176.3(6) . . . . ?
C26 C27 C28 C23 0.1(9) . . . . ?
C33 N1 C29 C30 0.3(8) . . . . ?
Zn1 N1 C29 C30 174.9(4) . . . . ?
N1 C29 C30 C31 -1.3(9) . . . . ?
C29 C30 C31 C32 1.4(8) . . . . ?
C29 C30 C31 C36 178.9(5) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
C36 C31 C32 C33 -178.1(5) . . . . ?
C29 N1 C33 C32 0.6(8) . . . . ?
Zn1 N1 C33 C32 -174.2(4) . . . . ?
C31 C32 C33 N1 -0.4(8) . . . . ?
C38 N2 C34 C35 0.0(12) . . . . ?
N2 C34 C35 C36 -1.6(12) . . . . ?
C34 C35 C36 C37 1.6(10) . . . . ?
C34 C35 C36 C31 -178.2(6) . . . . ?
C32 C31 C36 C35 149.3(6) . . . . ?
C30 C31 C36 C35 -28.2(9) . . . . ?
C32 C31 C36 C37 -30.5(8) . . . . ?
C30 C31 C36 C37 152.1(5) . . . . ?
C35 C36 C37 C38 -0.2(9) . . . . ?
C31 C36 C37 C38 179.6(5) . . . . ?
C34 N2 C38 C37 1.5(11) . . . . ?
C36 C37 C38 N2 -1.4(10) . . . . ?
C43 N3 C39 C40 2.1(8) . . . . ?
Zn1 N3 C39 C40 -169.1(4) . . . . ?
N3 C39 C40 C41 -0.2(8) . . . . ?
C39 C40 C41 C42 -1.7(7) . . . . ?
C39 C40 C41 C46 178.7(4) . . . . ?
C40 C41 C42 C43 1.7(7) . . . . ?
C46 C41 C42 C43 -178.7(4) . . . . ?
C39 N3 C43 C42 -2.1(7) . . . . ?
Zn1 N3 C43 C42 168.9(4) . . . . ?
C41 C42 C43 N3 0.2(8) . . . . ?
C48 N4 C44 C45 0.3(8) . . . . ?
N4 C44 C45 C46 -0.8(8) . . . . ?
C44 C45 C46 C47 1.0(8) . . . . ?
C44 C45 C46 C41 -177.6(4) . . . . ?
C40 C41 C46 C45 0.6(7) . . . . ?
C42 C41 C46 C45 -178.9(5) . . . . ?
C40 C41 C46 C47 -177.9(5) . . . . ?
C42 C41 C46 C47 2.5(7) . . . . ?
C45 C46 C47 C48 -0.8(8) . . . . ?
C41 C46 C47 C48 177.9(5) . . . . ?
C44 N4 C48 C47 0.0(8) . . . . ?
C46 C47 C48 N4 0.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_130111e
_database_code_depnum_ccdc_archive 'CCDC 971573'
_audit_update_record             
;
2013-11-12 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H66 Co3 N6 O24'
_chemical_formula_weight         1744.24

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   P2(1)/n

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

_cell_length_a                   9.9601(5)
_cell_length_b                   32.5682(13)
_cell_length_c                   12.2300(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.435(2)
_cell_angle_gamma                90.00
_cell_volume                     3784.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4465
_cell_measurement_theta_min      2.4766
_cell_measurement_theta_max      28.3940

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1794
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_T_max  0.9038
_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            24330
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6680
_reflns_number_gt                5050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0251P)²+3.0132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6680
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.32008(4) 0.643239(13) 0.49894(3) 0.02874(12) Uani 1 1 d . . .
Co2 Co 1.0000 0.5000 0.0000 0.02672(15) Uani 1 2 d S . .
N1 N 0.4411(3) 0.61574(8) 0.4043(2) 0.0311(6) Uani 1 1 d . . .
N2 N 0.8559(3) 0.53001(8) 0.0796(2) 0.0340(6) Uani 1 1 d . . .
N3 N 0.1930(3) 0.59171(8) 0.4979(2) 0.0311(6) Uani 1 1 d . . .
O1 O 0.4540(2) 0.64012(6) 0.66195(17) 0.0356(5) Uani 1 1 d . . .
O2 O 0.4900(2) 0.69112(6) 0.55734(17) 0.0364(5) Uani 1 1 d . . .
O3 O 0.1968(2) 0.67864(7) 1.14967(19) 0.0455(6) Uani 1 1 d . . .
H3 H 0.1457 0.6766 1.1910 0.068 Uiso 1 1 calc R . .
O4 O 0.1735(3) 0.61085(7) 1.1460(2) 0.0508(7) Uani 1 1 d . . .
O5 O 0.6233(2) 0.63251(6) 0.87876(17) 0.0347(5) Uani 1 1 d . . .
O6 O 0.1678(2) 0.68374(7) 0.52575(19) 0.0453(6) Uani 1 1 d . . .
O7 O 0.1539(2) 0.66926(7) 0.34894(18) 0.0411(6) Uani 1 1 d . . .
O8 O -0.0210(2) 0.54892(6) 0.88779(17) 0.0367(5) Uani 1 1 d . . .
O9 O -0.2099(2) 0.53038(7) 0.74465(19) 0.0495(6) Uani 1 1 d . . .
O10 O -0.0717(2) 0.70480(6) 0.57012(16) 0.0331(5) Uani 1 1 d . . .
O11 O 1.1800(2) 0.52830(6) 0.10734(17) 0.0381(5) Uani 1 1 d . . .
H11B H 1.2030 0.5174 0.1736 0.046 Uiso 1 1 d R . .
H11C H 1.1651 0.5537 0.1139 0.046 Uiso 1 1 d R . .
O12 O 0.4980(3) 0.45028(8) 0.3022(2) 0.0675(8) Uani 1 1 d . . .
H12C H 0.5097 0.4245 0.3122 0.081 Uiso 1 1 d R . .
H12D H 0.4109 0.4555 0.2883 0.081 Uiso 1 1 d R . .
C1 C 0.5219(3) 0.67221(9) 0.6508(2) 0.0283(7) Uani 1 1 d . . .
C2 C 0.6403(3) 0.68764(9) 0.7502(2) 0.0274(7) Uani 1 1 d . . .
C3 C 0.6874(3) 0.66825(9) 0.8559(3) 0.0319(7) Uani 1 1 d . . .
C4 C 0.7988(4) 0.68366(11) 0.9430(3) 0.0434(9) Uani 1 1 d . . .
H4 H 0.8305 0.6697 1.0123 0.052 Uiso 1 1 calc R . .
C5 C 0.8631(4) 0.71989(11) 0.9270(3) 0.0454(9) Uani 1 1 d . . .
H5 H 0.9375 0.7305 0.9857 0.055 Uiso 1 1 calc R . .
C6 C 0.8166(3) 0.74001(10) 0.8241(3) 0.0414(8) Uani 1 1 d . . .
H6 H 0.8584 0.7646 0.8135 0.050 Uiso 1 1 calc R . .
C7 C 0.7082(3) 0.72390(9) 0.7366(3) 0.0333(7) Uani 1 1 d . . .
H7 H 0.6795 0.7375 0.6666 0.040 Uiso 1 1 calc R . .
C8 C 0.2205(3) 0.64166(10) 1.1144(3) 0.0340(7) Uani 1 1 d . . .
C9 C 0.3127(3) 0.64131(10) 1.0397(2) 0.0312(7) Uani 1 1 d . . .
C10 C 0.3740(3) 0.67685(10) 1.0155(3) 0.0394(8) Uani 1 1 d . . .
H10 H 0.3475 0.7021 1.0381 0.047 Uiso 1 1 calc R . .
C11 C 0.4746(4) 0.67533(10) 0.9581(3) 0.0420(8) Uani 1 1 d . . .
H11 H 0.5139 0.6994 0.9407 0.050 Uiso 1 1 calc R . .
C12 C 0.5162(3) 0.63774(9) 0.9267(2) 0.0302(7) Uani 1 1 d . . .
C13 C 0.4524(3) 0.60183(10) 0.9471(3) 0.0373(8) Uani 1 1 d . . .
H13 H 0.4776 0.5767 0.9232 0.045 Uiso 1 1 calc R . .
C14 C 0.3515(4) 0.60384(10) 1.0031(3) 0.0421(8) Uani 1 1 d . . .
H14 H 0.3086 0.5798 1.0167 0.051 Uiso 1 1 calc R . .
C15 C 0.1012(3) 0.68545(9) 0.4216(3) 0.0309(7) Uani 1 1 d . . .
C16 C -0.0419(3) 0.70425(9) 0.3806(2) 0.0280(7) Uani 1 1 d . . .
C17 C -0.1260(3) 0.71039(9) 0.4524(2) 0.0277(7) Uani 1 1 d . . .
C18 C -0.2625(3) 0.72511(9) 0.4085(3) 0.0354(8) Uani 1 1 d . . .
H18 H -0.3192 0.7279 0.4563 0.043 Uiso 1 1 calc R . .
C19 C -0.3142(3) 0.73560(10) 0.2946(3) 0.0411(8) Uani 1 1 d . . .
H19 H -0.4054 0.7456 0.2657 0.049 Uiso 1 1 calc R . .
C20 C -0.2313(4) 0.73134(11) 0.2231(3) 0.0465(9) Uani 1 1 d . . .
H20 H -0.2651 0.7392 0.1466 0.056 Uiso 1 1 calc R . .
C21 C -0.0977(3) 0.71529(10) 0.2661(3) 0.0394(8) Uani 1 1 d . . .
H21 H -0.0432 0.7117 0.2169 0.047 Uiso 1 1 calc R . .
C22 C -0.1123(3) 0.55514(9) 0.7929(3) 0.0330(7) Uani 1 1 d . . .
C23 C -0.1018(3) 0.59446(9) 0.7319(2) 0.0299(7) Uani 1 1 d . . .
C24 C -0.0069(3) 0.62440(10) 0.7846(2) 0.0341(7) Uani 1 1 d . . .
H24 H 0.0506 0.6203 0.8592 0.041 Uiso 1 1 calc R . .
C25 C 0.0045(3) 0.66053(10) 0.7285(3) 0.0382(8) Uani 1 1 d . . .
H25 H 0.0692 0.6805 0.7651 0.046 Uiso 1 1 calc R . .
C26 C -0.0809(3) 0.66671(9) 0.6180(2) 0.0277(7) Uani 1 1 d . . .
C27 C -0.1741(3) 0.63673(10) 0.5623(3) 0.0398(8) Uani 1 1 d . . .
H27 H -0.2296 0.6406 0.4870 0.048 Uiso 1 1 calc R . .
C28 C -0.1839(3) 0.60081(10) 0.6201(3) 0.0399(8) Uani 1 1 d . . .
H28 H -0.2469 0.5806 0.5829 0.048 Uiso 1 1 calc R . .
C29 C 0.4701(3) 0.57547(10) 0.4082(3) 0.0385(8) Uani 1 1 d . . .
H29 H 0.4357 0.5587 0.4554 0.046 Uiso 1 1 calc R . .
C30 C 0.5492(3) 0.55776(10) 0.3450(3) 0.0389(8) Uani 1 1 d . . .
H30 H 0.5659 0.5296 0.3495 0.047 Uiso 1 1 calc R . .
C31 C 0.6036(3) 0.58192(9) 0.2748(2) 0.0288(7) Uani 1 1 d . . .
C32 C 0.5746(3) 0.62362(9) 0.2721(2) 0.0316(7) Uani 1 1 d . . .
H32 H 0.6091 0.6411 0.2267 0.038 Uiso 1 1 calc R . .
C33 C 0.4945(3) 0.63903(10) 0.3370(3) 0.0329(7) Uani 1 1 d . . .
H33 H 0.4764 0.6671 0.3340 0.040 Uiso 1 1 calc R . .
C34 C 0.8638(3) 0.56973(10) 0.1071(3) 0.0371(8) Uani 1 1 d . . .
H34 H 0.9255 0.5862 0.0828 0.045 Uiso 1 1 calc R . .
C35 C 0.7849(3) 0.58756(10) 0.1699(3) 0.0366(8) Uani 1 1 d . . .
H35 H 0.7958 0.6153 0.1883 0.044 Uiso 1 1 calc R . .
C36 C 0.6894(3) 0.56414(9) 0.2055(2) 0.0296(7) Uani 1 1 d . . .
C37 C 0.6782(3) 0.52307(10) 0.1743(3) 0.0397(8) Uani 1 1 d . . .
H37 H 0.6146 0.5061 0.1948 0.048 Uiso 1 1 calc R . .
C38 C 0.7627(4) 0.50762(10) 0.1123(3) 0.0423(9) Uani 1 1 d . . .
H38 H 0.7539 0.4800 0.0922 0.051 Uiso 1 1 calc R . .
C39 C 0.1765(3) 0.57685(10) 0.5941(3) 0.0372(8) Uani 1 1 d . . .
H39 H 0.2173 0.5910 0.6620 0.045 Uiso 1 1 calc R . .
C40 C 0.1022(3) 0.54161(10) 0.5983(3) 0.0374(8) Uani 1 1 d . . .
H40 H 0.0936 0.5327 0.6681 0.045 Uiso 1 1 calc R . .
C41 C 0.0399(3) 0.51920(9) 0.4995(3) 0.0319(7) Uani 1 1 d . . .
C42 C 0.0549(4) 0.53563(11) 0.3991(3) 0.0461(9) Uani 1 1 d . . .
H42 H 0.0139 0.5225 0.3296 0.055 Uiso 1 1 calc R . .
C43 C 0.1298(4) 0.57110(11) 0.4017(3) 0.0454(9) Uani 1 1 d . . .
H43 H 0.1370 0.5814 0.3328 0.054 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
Co1 O1 2.042(2) . ?
Co1 N3 2.100(2) . ?
Co1 N1 2.104(2) . ?
Co1 O6 2.109(2) . ?
Co1 O7 2.237(2) . ?
Co1 O2 2.255(2) . ?
Co2 O8 2.0719(19) 3_666 ?
Co2 O8 2.0719(19) 1_654 ?
Co2 O11 2.092(2) 3_765 ?
Co2 O11 2.092(2) . ?
Co2 N2 2.191(2) 3_765 ?
Co2 N2 2.191(2) . ?
N1 C33 1.341(4) . ?
N1 C29 1.341(4) . ?
N2 C38 1.332(4) . ?
N2 C34 1.333(4) . ?
N3 C39 1.327(4) . ?
N3 C43 1.337(4) . ?
O1 C1 1.274(3) . ?
O2 C1 1.253(3) . ?
O3 C8 1.324(4) . ?
O3 H3 0.8200 . ?
O4 C8 1.219(4) . ?
O5 C12 1.373(3) . ?
O5 C3 1.395(3) . ?
O6 C15 1.249(3) . ?
O7 C15 1.274(3) . ?
O8 C22 1.258(4) . ?
O8 Co2 2.0719(19) 1_456 ?
O9 C22 1.264(4) . ?
O10 C26 1.386(3) . ?
O10 C17 1.391(3) . ?
O11 H11B 0.8500 . ?
O11 H11C 0.8501 . ?
O12 H12C 0.8501 . ?
O12 H12D 0.8500 . ?
C1 C2 1.503(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.476(4) . ?
C9 C10 1.381(4) . ?
C9 C14 1.394(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.493(4) . ?
C16 C21 1.390(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.501(4) . ?
C23 C24 1.377(4) . ?
C23 C28 1.382(4) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(4) . ?
C27 C28 1.385(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(4) . ?
C31 C36 1.489(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(4) . ?
C37 C38 1.386(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.375(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.389(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.388(4) . ?
C41 C41 1.484(6) 3_566 ?
C42 C43 1.370(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N3 100.50(9) . . ?
O1 Co1 N1 101.62(9) . . ?
N3 Co1 N1 95.74(10) . . ?
O1 Co1 O6 99.74(9) . . ?
N3 Co1 O6 92.31(10) . . ?
N1 Co1 O6 155.35(9) . . ?
O1 Co1 O7 157.80(8) . . ?
N3 Co1 O7 90.08(9) . . ?
N1 Co1 O7 96.62(9) . . ?
O6 Co1 O7 60.04(8) . . ?
O1 Co1 O2 61.07(8) . . ?
N3 Co1 O2 161.57(9) . . ?
N1 Co1 O2 88.24(9) . . ?
O6 Co1 O2 91.43(9) . . ?
O7 Co1 O2 107.38(8) . . ?
O8 Co2 O8 180.00(7) 3_666 1_654 ?
O8 Co2 O11 88.54(8) 3_666 3_765 ?
O8 Co2 O11 91.46(8) 1_654 3_765 ?
O8 Co2 O11 91.46(8) 3_666 . ?
O8 Co2 O11 88.54(8) 1_654 . ?
O11 Co2 O11 180.00(10) 3_765 . ?
O8 Co2 N2 90.09(9) 3_666 3_765 ?
O8 Co2 N2 89.91(9) 1_654 3_765 ?
O11 Co2 N2 94.41(9) 3_765 3_765 ?
O11 Co2 N2 85.59(9) . 3_765 ?
O8 Co2 N2 89.91(9) 3_666 . ?
O8 Co2 N2 90.09(9) 1_654 . ?
O11 Co2 N2 85.59(9) 3_765 . ?
O11 Co2 N2 94.41(9) . . ?
N2 Co2 N2 180.00(12) 3_765 . ?
C33 N1 C29 117.0(3) . . ?
C33 N1 Co1 119.6(2) . . ?
C29 N1 Co1 123.4(2) . . ?
C38 N2 C34 116.7(3) . . ?
C38 N2 Co2 119.8(2) . . ?
C34 N2 Co2 123.2(2) . . ?
C39 N3 C43 116.5(3) . . ?
C39 N3 Co1 121.4(2) . . ?
C43 N3 Co1 122.1(2) . . ?
C1 O1 Co1 93.86(17) . . ?
C1 O2 Co1 84.84(18) . . ?
C8 O3 H3 109.5 . . ?
C12 O5 C3 116.3(2) . . ?
C15 O6 Co1 93.20(18) . . ?
C15 O7 Co1 86.74(18) . . ?
C22 O8 Co2 129.6(2) . 1_456 ?
C26 O10 C17 120.0(2) . . ?
Co2 O11 H11B 110.5 . . ?
Co2 O11 H11C 110.3 . . ?
H11B O11 H11C 108.7 . . ?
H12C O12 H12D 108.4 . . ?
O2 C1 O1 120.2(3) . . ?
O2 C1 C2 119.8(3) . . ?
O1 C1 C2 120.0(3) . . ?
C3 C2 C7 117.1(3) . . ?
C3 C2 C1 124.4(3) . . ?
C7 C2 C1 118.5(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 O5 117.3(3) . . ?
C2 C3 O5 121.2(3) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
O4 C8 O3 121.4(3) . . ?
O4 C8 C9 124.1(3) . . ?
O3 C8 C9 114.4(3) . . ?
C10 C9 C14 118.8(3) . . ?
C10 C9 C8 121.5(3) . . ?
C14 C9 C8 119.3(3) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O5 C12 C11 124.3(3) . . ?
O5 C12 C13 115.3(3) . . ?
C11 C12 C13 120.3(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
O6 C15 O7 119.3(3) . . ?
O6 C15 C16 121.5(3) . . ?
O7 C15 C16 119.1(3) . . ?
C21 C16 C17 117.5(3) . . ?
C21 C16 C15 119.9(3) . . ?
C17 C16 C15 122.6(3) . . ?
C18 C17 O10 118.5(3) . . ?
C18 C17 C16 120.6(3) . . ?
O10 C17 C16 120.7(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C16 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
O8 C22 O9 124.7(3) . . ?
O8 C22 C23 117.2(3) . . ?
O9 C22 C23 118.1(3) . . ?
C24 C23 C28 118.5(3) . . ?
C24 C23 C22 120.8(3) . . ?
C28 C23 C22 120.7(3) . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 O10 123.0(3) . . ?
C25 C26 O10 116.5(3) . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C23 C28 C27 121.3(3) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
N1 C29 C30 122.7(3) . . ?
N1 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 116.9(3) . . ?
C32 C31 C36 121.2(3) . . ?
C30 C31 C36 121.9(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
N1 C33 C32 123.5(3) . . ?
N1 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
N2 C34 C35 123.2(3) . . ?
N2 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 116.7(3) . . ?
C37 C36 C31 121.3(3) . . ?
C35 C36 C31 122.0(3) . . ?
C36 C37 C38 119.3(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
N2 C38 C37 123.9(3) . . ?
N2 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
N3 C39 C40 123.3(3) . . ?
N3 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 115.4(3) . . ?
C42 C41 C41 122.2(4) . 3_566 ?
C40 C41 C41 122.4(3) . 3_566 ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
N3 C43 C42 123.6(3) . . ?
N3 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 N1 C33 -108.1(2) . . . . ?
N3 Co1 N1 C33 149.9(2) . . . . ?
O6 Co1 N1 C33 41.5(4) . . . . ?
O7 Co1 N1 C33 59.2(2) . . . . ?
O2 Co1 N1 C33 -48.1(2) . . . . ?
O1 Co1 N1 C29 71.1(2) . . . . ?
N3 Co1 N1 C29 -30.9(3) . . . . ?
O6 Co1 N1 C29 -139.3(3) . . . . ?
O7 Co1 N1 C29 -121.6(2) . . . . ?
O2 Co1 N1 C29 131.1(2) . . . . ?
O8 Co2 N2 C38 -38.7(2) 3_666 . . . ?
O8 Co2 N2 C38 141.3(2) 1_654 . . . ?
O11 Co2 N2 C38 49.9(2) 3_765 . . . ?
O11 Co2 N2 C38 -130.1(2) . . . . ?
N2 Co2 N2 C38 -138(100) 3_765 . . . ?
O8 Co2 N2 C34 135.2(2) 3_666 . . . ?
O8 Co2 N2 C34 -44.8(2) 1_654 . . . ?
O11 Co2 N2 C34 -136.3(2) 3_765 . . . ?
O11 Co2 N2 C34 43.7(2) . . . . ?
N2 Co2 N2 C34 36(100) 3_765 . . . ?
O1 Co1 N3 C39 25.1(3) . . . . ?
N1 Co1 N3 C39 128.0(2) . . . . ?
O6 Co1 N3 C39 -75.3(2) . . . . ?
O7 Co1 N3 C39 -135.3(2) . . . . ?
O2 Co1 N3 C39 26.3(4) . . . . ?
O1 Co1 N3 C43 -151.9(3) . . . . ?
N1 Co1 N3 C43 -48.9(3) . . . . ?
O6 Co1 N3 C43 107.8(3) . . . . ?
O7 Co1 N3 C43 47.7(3) . . . . ?
O2 Co1 N3 C43 -150.7(3) . . . . ?
N3 Co1 O1 C1 -179.66(17) . . . . ?
N1 Co1 O1 C1 82.18(18) . . . . ?
O6 Co1 O1 C1 -85.44(18) . . . . ?
O7 Co1 O1 C1 -62.4(3) . . . . ?
O2 Co1 O1 C1 0.77(16) . . . . ?
O1 Co1 O2 C1 -0.79(16) . . . . ?
N3 Co1 O2 C1 -2.1(4) . . . . ?
N1 Co1 O2 C1 -105.10(17) . . . . ?
O6 Co1 O2 C1 99.56(17) . . . . ?
O7 Co1 O2 C1 158.52(16) . . . . ?
O1 Co1 O6 C15 175.10(18) . . . . ?
N3 Co1 O6 C15 -83.83(19) . . . . ?
N1 Co1 O6 C15 25.3(3) . . . . ?
O7 Co1 O6 C15 4.92(17) . . . . ?
O2 Co1 O6 C15 114.22(19) . . . . ?
O1 Co1 O7 C15 -31.3(3) . . . . ?
N3 Co1 O7 C15 87.80(18) . . . . ?
N1 Co1 O7 C15 -176.41(18) . . . . ?
O6 Co1 O7 C15 -4.83(17) . . . . ?
O2 Co1 O7 C15 -86.19(18) . . . . ?
Co1 O2 C1 O1 1.3(3) . . . . ?
Co1 O2 C1 C2 -178.4(2) . . . . ?
Co1 O1 C1 O2 -1.4(3) . . . . ?
Co1 O1 C1 C2 178.3(2) . . . . ?
O2 C1 C2 C3 -177.6(3) . . . . ?
O1 C1 C2 C3 2.7(4) . . . . ?
O2 C1 C2 C7 2.5(4) . . . . ?
O1 C1 C2 C7 -177.1(3) . . . . ?
C7 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C4 178.7(3) . . . . ?
C7 C2 C3 O5 178.1(3) . . . . ?
C1 C2 C3 O5 -1.8(4) . . . . ?
C12 O5 C3 C4 87.9(3) . . . . ?
C12 O5 C3 C2 -91.7(3) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
O5 C3 C4 C5 -177.5(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C5 C6 C7 C2 1.7(5) . . . . ?
C3 C2 C7 C6 -0.4(4) . . . . ?
C1 C2 C7 C6 179.5(3) . . . . ?
O4 C8 C9 C10 -173.6(3) . . . . ?
O3 C8 C9 C10 3.5(4) . . . . ?
O4 C8 C9 C14 -0.9(5) . . . . ?
O3 C8 C9 C14 176.2(3) . . . . ?
C14 C9 C10 C11 -1.4(5) . . . . ?
C8 C9 C10 C11 171.4(3) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C3 O5 C12 C11 -3.4(4) . . . . ?
C3 O5 C12 C13 179.1(3) . . . . ?
C10 C11 C12 O5 -174.0(3) . . . . ?
C10 C11 C12 C13 3.4(5) . . . . ?
O5 C12 C13 C14 175.0(3) . . . . ?
C11 C12 C13 C14 -2.7(5) . . . . ?
C12 C13 C14 C9 -0.1(5) . . . . ?
C10 C9 C14 C13 2.1(5) . . . . ?
C8 C9 C14 C13 -170.8(3) . . . . ?
Co1 O6 C15 O7 -8.6(3) . . . . ?
Co1 O6 C15 C16 168.3(2) . . . . ?
Co1 O7 C15 O6 8.1(3) . . . . ?
Co1 O7 C15 C16 -168.9(2) . . . . ?
O6 C15 C16 C21 163.5(3) . . . . ?
O7 C15 C16 C21 -19.6(4) . . . . ?
O6 C15 C16 C17 -18.4(4) . . . . ?
O7 C15 C16 C17 158.5(3) . . . . ?
C26 O10 C17 C18 93.9(3) . . . . ?
C26 O10 C17 C16 -90.7(3) . . . . ?
C21 C16 C17 C18 3.1(4) . . . . ?
C15 C16 C17 C18 -175.1(3) . . . . ?
C21 C16 C17 O10 -172.2(3) . . . . ?
C15 C16 C17 O10 9.7(4) . . . . ?
O10 C17 C18 C19 172.4(3) . . . . ?
C16 C17 C18 C19 -3.0(5) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 C21 2.0(5) . . . . ?
C19 C20 C21 C16 -1.8(5) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
C15 C16 C21 C20 177.6(3) . . . . ?
Co2 O8 C22 O9 -3.0(5) 1_456 . . . ?
Co2 O8 C22 C23 178.48(19) 1_456 . . . ?
O8 C22 C23 C24 -7.7(4) . . . . ?
O9 C22 C23 C24 173.6(3) . . . . ?
O8 C22 C23 C28 170.0(3) . . . . ?
O9 C22 C23 C28 -8.7(5) . . . . ?
C28 C23 C24 C25 1.5(5) . . . . ?
C22 C23 C24 C25 179.3(3) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C27 -1.8(5) . . . . ?
C24 C25 C26 O10 175.2(3) . . . . ?
C17 O10 C26 C27 -18.9(4) . . . . ?
C17 O10 C26 C25 164.2(3) . . . . ?
C25 C26 C27 C28 1.9(5) . . . . ?
O10 C26 C27 C28 -174.9(3) . . . . ?
C24 C23 C28 C27 -1.5(5) . . . . ?
C22 C23 C28 C27 -179.2(3) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?
C33 N1 C29 C30 -1.1(5) . . . . ?
Co1 N1 C29 C30 179.6(2) . . . . ?
N1 C29 C30 C31 0.8(5) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C29 C30 C31 C36 179.9(3) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C36 C31 C32 C33 179.8(3) . . . . ?
C29 N1 C33 C32 0.8(4) . . . . ?
Co1 N1 C33 C32 -179.9(2) . . . . ?
C31 C32 C33 N1 -0.1(5) . . . . ?
C38 N2 C34 C35 2.4(5) . . . . ?
Co2 N2 C34 C35 -171.7(2) . . . . ?
N2 C34 C35 C36 -1.4(5) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C34 C35 C36 C31 179.1(3) . . . . ?
C32 C31 C36 C37 -156.5(3) . . . . ?
C30 C31 C36 C37 23.6(5) . . . . ?
C32 C31 C36 C35 24.1(4) . . . . ?
C30 C31 C36 C35 -155.9(3) . . . . ?
C35 C36 C37 C38 1.1(5) . . . . ?
C31 C36 C37 C38 -178.4(3) . . . . ?
C34 N2 C38 C37 -1.6(5) . . . . ?
Co2 N2 C38 C37 172.7(3) . . . . ?
C36 C37 C38 N2 -0.1(5) . . . . ?
C43 N3 C39 C40 1.7(5) . . . . ?
Co1 N3 C39 C40 -175.4(2) . . . . ?
N3 C39 C40 C41 0.4(5) . . . . ?
C39 C40 C41 C42 -1.9(5) . . . . ?
C39 C40 C41 C41 179.4(4) . . . 3_566 ?
C40 C41 C42 C43 1.5(5) . . . . ?
C41 C41 C42 C43 -179.8(4) 3_566 . . . ?
C39 N3 C43 C42 -2.2(5) . . . . ?
Co1 N3 C43 C42 174.9(3) . . . . ?
C41 C42 C43 N3 0.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_130111f
_database_code_depnum_ccdc_archive 'CCDC 971574'
_audit_update_record             
;
2013-11-12 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 Co N2 O14'
_chemical_formula_weight         801.60

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   P2/n

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

_cell_length_a                   12.3741(6)
_cell_length_b                   11.3562(5)
_cell_length_c                   13.6838(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.309(2)
_cell_angle_gamma                90.00
_cell_volume                     1835.81(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1578
_cell_measurement_theta_min      2.6410
_cell_measurement_theta_max      28.3779

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_T_max  0.8949
_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            6681
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3245
_reflns_number_gt                2488
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.4553P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3245
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.2500 0.35050(4) 0.2500 0.02363(17) Uani 1 2 d S . .
N1 N 0.2500 0.5401(3) 0.2500 0.0274(7) Uani 1 2 d S . .
N2 N 0.2500 0.1621(3) 0.2500 0.0313(8) Uani 1 2 d S . .
O1 O 0.29078(13) 0.35057(15) 0.41130(13) 0.0267(4) Uani 1 1 d . . .
O2 O 0.47611(16) 0.3205(3) 0.45565(15) 0.0638(8) Uani 1 1 d . . .
O3 O 0.16669(18) -0.3588(2) 0.5648(2) 0.0669(8) Uani 1 1 d . . .
O4 O 0.02757(17) -0.23507(19) 0.56230(19) 0.0607(7) Uani 1 1 d . . .
H4 H -0.0090 -0.2964 0.5551 0.091 Uiso 1 1 calc R . .
O5 O 0.42751(18) 0.12716(18) 0.60203(18) 0.0503(6) Uani 1 1 d . . .
O6 O 0.07828(14) 0.34230(16) 0.24388(14) 0.0348(5) Uani 1 1 d . . .
H6B H 0.0343 0.3597 0.1850 0.042 Uiso 1 1 d R . .
H6C H 0.0636 0.3853 0.2891 0.042 Uiso 1 1 d R . .
O7 O 0.59825(15) 0.57321(18) 0.95132(16) 0.0475(6) Uani 1 1 d . . .
H7C H 0.6566 0.5992 0.9377 0.057 Uiso 1 1 d R . .
H7D H 0.6160 0.5096 0.9850 0.057 Uiso 1 1 d R . .
C1 C 0.3865(2) 0.3332(2) 0.4769(2) 0.0298(6) Uani 1 1 d . . .
C2 C 0.3895(2) 0.3337(2) 0.5874(2) 0.0275(6) Uani 1 1 d . . .
C3 C 0.4104(2) 0.2331(3) 0.6464(2) 0.0360(7) Uani 1 1 d . . .
C4 C 0.4194(3) 0.2373(3) 0.7497(3) 0.0555(9) Uani 1 1 d . . .
H4A H 0.4347 0.1690 0.7889 0.067 Uiso 1 1 calc R . .
C5 C 0.4057(3) 0.3422(4) 0.7938(3) 0.0605(10) Uani 1 1 d . . .
H5 H 0.4124 0.3451 0.8633 0.073 Uiso 1 1 calc R . .
C6 C 0.3823(3) 0.4430(3) 0.7365(3) 0.0507(9) Uani 1 1 d . . .
H6 H 0.3718 0.5138 0.7666 0.061 Uiso 1 1 calc R . .
C7 C 0.3744(2) 0.4393(3) 0.6338(2) 0.0396(7) Uani 1 1 d . . .
H7 H 0.3588 0.5080 0.5951 0.048 Uiso 1 1 calc R . .
C8 C 0.1341(3) -0.2595(3) 0.5699(3) 0.0442(8) Uani 1 1 d . . .
C9 C 0.2082(2) -0.1546(3) 0.5829(2) 0.0401(8) Uani 1 1 d . . .
C10 C 0.1695(2) -0.0407(3) 0.5886(3) 0.0461(8) Uani 1 1 d . . .
H10 H 0.0946 -0.0285 0.5869 0.055 Uiso 1 1 calc R . .
C11 C 0.2411(3) 0.0547(3) 0.5968(3) 0.0473(8) Uani 1 1 d . . .
H11 H 0.2147 0.1307 0.6009 0.057 Uiso 1 1 calc R . .
C12 C 0.3521(2) 0.0362(3) 0.5990(2) 0.0406(8) Uani 1 1 d . . .
C13 C 0.3925(3) -0.0758(3) 0.5945(3) 0.0469(9) Uani 1 1 d . . .
H13 H 0.4676 -0.0877 0.5967 0.056 Uiso 1 1 calc R . .
C14 C 0.3205(2) -0.1703(3) 0.5866(3) 0.0476(9) Uani 1 1 d . . .
H14 H 0.3477 -0.2461 0.5838 0.057 Uiso 1 1 calc R . .
C15 C 0.1880(2) 0.6016(2) 0.1699(2) 0.0357(7) Uani 1 1 d . . .
H15 H 0.1435 0.5604 0.1135 0.043 Uiso 1 1 calc R . .
C16 C 0.1863(2) 0.7225(2) 0.1663(2) 0.0360(7) Uani 1 1 d . . .
H16 H 0.1428 0.7615 0.1080 0.043 Uiso 1 1 calc R . .
C17 C 0.2500 0.7859(3) 0.2500 0.0258(9) Uani 1 2 d S . .
C18 C 0.2860(3) 0.1013(3) 0.1830(2) 0.0419(8) Uani 1 1 d . . .
H18 H 0.3124 0.1425 0.1360 0.050 Uiso 1 1 calc R . .
C19 C 0.2861(3) -0.0204(3) 0.1794(2) 0.0431(8) Uani 1 1 d . . .
H19 H 0.3102 -0.0594 0.1299 0.052 Uiso 1 1 calc R . .
C20 C 0.2500 -0.0832(3) 0.2500 0.0269(9) Uani 1 2 d S . .


_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 O6 2.1035(17) . ?
Co1 O6 2.1035(17) 2 ?
Co1 O1 2.1127(17) . ?
Co1 O1 2.1127(17) 2 ?
Co1 N2 2.139(3) . ?
Co1 N1 2.153(3) . ?
N1 C15 1.333(3) 2 ?
N1 C15 1.333(3) . ?
N2 C18 1.327(3) 2 ?
N2 C18 1.327(3) . ?
O1 C1 1.271(3) . ?
O2 C1 1.236(3) . ?
O3 C8 1.206(3) . ?
O4 C8 1.321(4) . ?
O4 H4 0.8200 . ?
O5 C12 1.384(3) . ?
O5 C3 1.392(3) . ?
O6 H6B 0.8501 . ?
O6 H6C 0.8499 . ?
O7 H7C 0.8500 . ?
O7 H7D 0.8501 . ?
C1 C2 1.501(4) . ?
C2 C3 1.378(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.369(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.369(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.482(4) . ?
C9 C14 1.386(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.383(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(4) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.374(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9300 . ?
C17 C16 1.383(3) 2 ?
C17 C20 1.487(5) 1_565 ?
C18 C19 1.382(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C19 1.378(3) 2 ?
C20 C17 1.487(5) 1_545 ?

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 Co1 O6 174.92(10) . 2 ?
O6 Co1 O1 88.05(7) . . ?
O6 Co1 O1 91.95(7) 2 . ?
O6 Co1 O1 91.95(7) . 2 ?
O6 Co1 O1 88.05(7) 2 2 ?
O1 Co1 O1 179.96(9) . 2 ?
O6 Co1 N2 87.46(5) . . ?
O6 Co1 N2 87.46(5) 2 . ?
O1 Co1 N2 90.02(5) . . ?
O1 Co1 N2 90.02(5) 2 . ?
O6 Co1 N1 92.54(5) . . ?
O6 Co1 N1 92.54(5) 2 . ?
O1 Co1 N1 89.98(5) . . ?
O1 Co1 N1 89.98(5) 2 . ?
N2 Co1 N1 180.0 . . ?
C15 N1 C15 116.9(3) 2 . ?
C15 N1 Co1 121.57(16) 2 . ?
C15 N1 Co1 121.57(16) . . ?
C18 N2 C18 117.2(3) 2 . ?
C18 N2 Co1 121.38(17) 2 . ?
C18 N2 Co1 121.38(17) . . ?
C1 O1 Co1 128.37(17) . . ?
C8 O4 H4 109.5 . . ?
C12 O5 C3 118.1(2) . . ?
Co1 O6 H6B 112.4 . . ?
Co1 O6 H6C 112.2 . . ?
H6B O6 H6C 110.0 . . ?
H7C O7 H7D 108.3 . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 118.8(2) . . ?
O1 C1 C2 116.7(2) . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 122.1(3) . . ?
C7 C2 C1 119.7(2) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 O5 119.2(3) . . ?
C4 C3 O5 119.9(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O3 C8 O4 122.3(3) . . ?
O3 C8 C9 123.6(3) . . ?
O4 C8 C9 114.1(3) . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C8 118.6(3) . . ?
C10 C9 C8 122.9(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 O5 116.2(3) . . ?
C11 C12 O5 122.9(3) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
N1 C15 C16 123.5(3) . . ?
N1 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C16 117.4(3) . 2 ?
C16 C17 C20 121.31(17) . 1_565 ?
C16 C17 C20 121.31(17) 2 1_565 ?
N2 C18 C19 123.3(3) . . ?
N2 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C19 117.6(3) 2 . ?
C19 C20 C17 121.20(17) 2 1_545 ?
C19 C20 C17 121.20(17) . 1_545 ?

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 Co1 N1 C15 115.06(17) . . . 2 ?
O6 Co1 N1 C15 -64.94(17) 2 . . 2 ?
O1 Co1 N1 C15 27.00(17) . . . 2 ?
O1 Co1 N1 C15 -153.00(17) 2 . . 2 ?
N2 Co1 N1 C15 -67(100) . . . 2 ?
O6 Co1 N1 C15 -64.94(17) . . . . ?
O6 Co1 N1 C15 115.06(17) 2 . . . ?
O1 Co1 N1 C15 -153.00(17) . . . . ?
O1 Co1 N1 C15 27.00(17) 2 . . . ?
N2 Co1 N1 C15 113(100) . . . . ?
O6 Co1 N2 C18 -52.84(16) . . . 2 ?
O6 Co1 N2 C18 127.16(16) 2 . . 2 ?
O1 Co1 N2 C18 35.21(16) . . . 2 ?
O1 Co1 N2 C18 -144.79(16) 2 . . 2 ?
N1 Co1 N2 C18 129(100) . . . 2 ?
O6 Co1 N2 C18 127.16(16) . . . . ?
O6 Co1 N2 C18 -52.84(16) 2 . . . ?
O1 Co1 N2 C18 -144.79(16) . . . . ?
O1 Co1 N2 C18 35.21(16) 2 . . . ?
N1 Co1 N2 C18 -51(100) . . . . ?
O6 Co1 O1 C1 166.0(2) . . . . ?
O6 Co1 O1 C1 -8.9(2) 2 . . . ?
O1 Co1 O1 C1 -101(100) 2 . . . ?
N2 Co1 O1 C1 78.5(2) . . . . ?
N1 Co1 O1 C1 -101.5(2) . . . . ?
Co1 O1 C1 O2 5.2(4) . . . . ?
Co1 O1 C1 C2 -177.62(16) . . . . ?
O2 C1 C2 C3 -71.1(4) . . . . ?
O1 C1 C2 C3 111.5(3) . . . . ?
O2 C1 C2 C7 106.8(3) . . . . ?
O1 C1 C2 C7 -70.6(3) . . . . ?
C7 C2 C3 C4 -1.8(4) . . . . ?
C1 C2 C3 C4 176.1(3) . . . . ?
C7 C2 C3 O5 -179.0(2) . . . . ?
C1 C2 C3 O5 -1.1(4) . . . . ?
C12 O5 C3 C2 -118.2(3) . . . . ?
C12 O5 C3 C4 64.5(4) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
O5 C3 C4 C5 178.2(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C2 0.3(4) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C1 C2 C7 C6 -176.8(3) . . . . ?
O3 C8 C9 C14 1.9(5) . . . . ?
O4 C8 C9 C14 -176.9(3) . . . . ?
O3 C8 C9 C10 -180.0(3) . . . . ?
O4 C8 C9 C10 1.2(5) . . . . ?
C14 C9 C10 C11 0.6(5) . . . . ?
C8 C9 C10 C11 -177.5(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C10 C11 C12 O5 176.8(3) . . . . ?
C3 O5 C12 C13 -154.8(3) . . . . ?
C3 O5 C12 C11 27.5(4) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
O5 C12 C13 C14 -177.1(3) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C10 C9 C14 C13 -0.8(5) . . . . ?
C8 C9 C14 C13 177.3(3) . . . . ?
C15 N1 C15 C16 0.7(2) 2 . . . ?
Co1 N1 C15 C16 -179.3(2) . . . . ?
N1 C15 C16 C17 -1.3(5) . . . . ?
C15 C16 C17 C16 0.6(2) . . . 2 ?
C15 C16 C17 C20 -179.4(2) . . . 1_565 ?
C18 N2 C18 C19 0.9(2) 2 . . . ?
Co1 N2 C18 C19 -179.1(2) . . . . ?
N2 C18 C19 C20 -1.7(5) . . . . ?
C18 C19 C20 C19 0.8(2) . . . 2 ?
C18 C19 C20 C17 -179.2(2) . . . 1_545 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.058
