# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1470579'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Co4 N4 O14'
_chemical_formula_weight         1086.53

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           135
_space_group_name_H-M_alt        'P 42/m b c'
_space_group_name_Hall           '-P 4c 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.569(7)
_cell_length_b                   25.569(7)
_cell_length_c                   16.707(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10922(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    15388
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             4432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.253
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56649
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4949
_reflns_number_gt                4235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0934P)²+21.4081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4949
_refine_ls_number_parameters     410
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.93271(2) 0.66047(2) 0.59964(2) 0.01063(17) Uani 1 1 d . . . . .
Co2 Co -0.99693(2) 0.56336(2) 0.68829(3) 0.00975(17) Uani 1 1 d . . . . .
O1 O -0.99690(9) 0.69412(9) 0.65538(14) 0.0161(5) Uani 1 1 d . . . . .
O2 O -1.04609(9) 0.62630(9) 0.69768(14) 0.0165(5) Uani 1 1 d . . . . .
O5 O -0.98049(9) 0.58964(9) 0.56701(13) 0.0127(5) Uani 1 1 d . . . . .
O4 O -0.93065(9) 0.61276(9) 0.70283(13) 0.0127(5) Uani 1 1 d . . . . .
O7 O -1.00303(8) 0.55084(9) 0.81402(13) 0.0110(5) Uani 1 1 d . . . . .
O3 O -0.86657(9) 0.61839(9) 0.56721(14) 0.0176(5) Uani 1 1 d . . . . .
O6 O -0.94690(13) 0.69824(13) 0.5000 0.0154(7) Uani 1 2 d S T P . .
N1 N -1.27955(12) 0.88364(12) 0.85026(18) 0.0196(6) Uani 1 1 d . . . . .
C4 C -0.99397(17) 0.57221(18) 0.5000 0.0107(9) Uani 1 2 d S T P . .
H4A H -1.0167 0.5428 0.5000 0.013 Uiso 1 2 calc R U P . .
C9 C -1.15497(16) 0.78199(15) 0.7720(3) 0.0280(9) Uani 1 1 d . . . . .
C7 C -1.1123(2) 0.6978(2) 0.7770(3) 0.0591(18) Uani 1 1 d . . . . .
H7A H -1.1050 0.6681 0.8071 0.071 Uiso 1 1 d R U . . .
C6 C -1.07705(14) 0.71241(14) 0.7190(2) 0.0195(7) Uani 1 1 d . . . . .
C17 C -0.84922(18) 0.60370(18) 0.5000 0.0143(10) Uani 1 2 d S T P . .
C10 C -1.1190(2) 0.79671(18) 0.7153(4) 0.0592(18) Uani 1 1 d . . . . .
H10A H -1.1208 0.8309 0.6931 0.071 Uiso 1 1 calc R U . . .
C12 C -1.19798(15) 0.81733(15) 0.7983(2) 0.0265(9) Uani 1 1 d . . . . .
C19 C -0.78389(16) 0.54707(18) 0.4281(3) 0.0389(11) Uani 1 1 d . . . . .
H19A H -0.7978 0.5591 0.3787 0.047 Uiso 1 1 calc R U . . .
C3 C -0.9585(2) 0.7519(2) 0.5000 0.0265(12) Uani 1 2 d S T P . .
H3A H -0.9644 0.7637 0.4449 0.040 Uiso 0.5 1 calc R U P . .
H3B H -0.9901 0.7581 0.5318 0.040 Uiso 0.5 1 calc R U P . .
H3C H -0.9292 0.7713 0.5233 0.040 Uiso 0.5 1 calc R U P . .
C11 C -1.0798(2) 0.76247(17) 0.6895(4) 0.0511(15) Uani 1 1 d . . . . .
H11A H -1.0555 0.7737 0.6518 0.061 Uiso 1 1 d R U . . .
C5 C -1.03634(13) 0.67462(13) 0.68822(19) 0.0139(7) Uani 1 1 d . . . . .
C2 C -1.00635(13) 0.59582(13) 0.8649(2) 0.0155(7) Uani 1 1 d . . . . .
H2A H -0.9754 0.6167 0.8588 0.023 Uiso 1 1 d R U . . .
H2B H -1.0364 0.6162 0.8504 0.023 Uiso 1 1 d R U . . .
H2C H -1.0095 0.5848 0.9196 0.023 Uiso 1 1 d R U . . .
C1 C -0.89264(13) 0.60736(13) 0.7500 0.0132(9) Uani 1 2 d S T P . .
H1A H -0.8660 0.6340 0.7500 0.016 Uiso 1 2 d R U P . .
C20 C -0.74265(19) 0.5109(2) 0.4284(4) 0.0612(17) Uani 1 1 d . . . . .
H20A H -0.7331 0.4988 0.3656 0.073 Uiso 1 1 d R U . . .
C21 C -0.7214(3) 0.4930(3) 0.5000 0.074(3) Uani 1 2 d S T P . .
C18 C -0.80456(19) 0.5654(2) 0.5000 0.0231(11) Uani 1 2 d S T P . .
N3 N -0.3386(2) 0.1479(2) 0.0000 0.0378(13) Uani 1 2 d S T P . .
O8 O -0.2781(2) 0.2128(2) 0.0000 0.0693(17) Uani 1 2 d S T P . .
C28 C -0.3497(3) 0.0930(3) 0.0000 0.0466(18) Uani 1 2 d S T P . .
H28A H -0.3175 0.0736 0.0000 0.070 Uiso 1 2 d R U P . .
H28B H -0.3696 0.0842 0.0469 0.070 Uiso 1 1 d R U . . .
C29 C -0.2899(3) 0.1662(3) 0.0000 0.0518(19) Uani 1 2 d S T P . .
H29A H -0.2619 0.1413 0.0000 0.062 Uiso 1 2 d R U P . .
C27 C -0.3831(3) 0.1826(3) 0.0000 0.061(2) Uani 1 2 d S T P . .
H27A H -0.3706 0.2180 0.0000 0.092 Uiso 1 2 d R U P . .
H27B H -0.4040 0.1767 -0.0469 0.092 Uiso 1 1 d R U . . .
C16 C -1.2798(4) 0.8322(4) 0.8616(7) 0.023(2) Uani 0.5 1 d . . P A 1
H16A H -1.3092 0.8175 0.8881 0.027 Uiso 0.5 1 calc R U P A 1
C15 C -1.2400(4) 0.7982(5) 0.8374(8) 0.029(3) Uani 0.5 1 d . . P A 1
H15A H -1.2426 0.7618 0.8484 0.035 Uiso 0.5 1 calc R U P A 1
C13 C -1.1957(5) 0.8726(5) 0.7824(9) 0.037(3) Uani 0.5 1 d . . P A 1
H13A H -1.1666 0.8878 0.7558 0.044 Uiso 0.5 1 calc R U P A 1
C14 C -1.2384(6) 0.9034(6) 0.8079(9) 0.030(3) Uani 0.5 1 d . . P A 1
H14A H -1.2385 0.9396 0.7950 0.036 Uiso 0.5 1 calc R U P A 1
C16' C -1.2647(4) 0.8408(4) 0.8947(7) 0.029(2) Uani 0.5 1 d . . P A 2
H16B H -1.2820 0.8343 0.9440 0.035 Uiso 0.5 1 calc R U P A 2
C15' C -1.2259(5) 0.8073(4) 0.8706(8) 0.031(3) Uani 0.5 1 d . . P A 2
H15B H -1.2177 0.7774 0.9020 0.037 Uiso 0.5 1 calc R U P A 2
C13' C -1.2130(5) 0.8600(5) 0.7576(8) 0.036(3) Uani 0.5 1 d . . P A 2
H13C H -1.1959 0.8686 0.7088 0.043 Uiso 0.5 1 calc R U P A 2
C14' C -1.2528(6) 0.8918(5) 0.7853(9) 0.028(3) Uani 0.5 1 d . . P A 2
H14B H -1.2613 0.9219 0.7545 0.034 Uiso 0.5 1 calc R U P A 2
C8 C -1.1505(2) 0.7317(2) 0.8031(4) 0.066(2) Uani 1 1 d . . . . .
H8A H -1.1743 0.7205 0.8433 0.079 Uiso 1 1 calc R U . . .
C22 C -0.6759(7) 0.4589(8) 0.4876(13) 0.030(6) Uani 0.25 1 d G U P B -1
C23 C -0.6375(7) 0.4672(8) 0.4258(12) 0.066(8) Uani 0.25 1 d G U P B -1
H23A H -0.6422 0.4946 0.3879 0.079 Uiso 0.25 1 calc R U P B -1
C24 C -0.5921(7) 0.4341(7) 0.4213(11) 0.061(7) Uani 0.25 1 d G U P B -1
H24A H -0.5668 0.4395 0.3805 0.073 Uiso 0.25 1 calc R U P B -1
N2 N -0.5850(6) 0.3927(7) 0.4786(10) 0.049(6) Uani 0.25 1 d G U P B -1
C25 C -0.6234(7) 0.3844(8) 0.5404(11) 0.062(8) Uani 0.25 1 d G U P B -1
H25A H -0.6187 0.3571 0.5783 0.074 Uiso 0.25 1 calc R U P B -1
C26 C -0.6688(8) 0.4175(8) 0.5449(12) 0.054(8) Uani 0.25 1 d G U P B -1
H26A H -0.6941 0.4121 0.5857 0.065 Uiso 0.25 1 calc R U P B -1
C22' C -0.6777(7) 0.4504(7) 0.5345(9) 0.028(5) Uani 0.25 1 d G U P B -2
C23' C -0.6438(7) 0.4560(7) 0.5958(11) 0.056(7) Uani 0.25 1 d G U P B -2
H23B H -0.6488 0.4832 0.6338 0.067 Uiso 0.25 1 calc R U P B -2
C24' C -0.6029(7) 0.4231(7) 0.6032(11) 0.061(7) Uani 0.25 1 d G U P B -2
H24B H -0.5791 0.4270 0.6464 0.073 Uiso 0.25 1 calc R U P B -2
N2' N -0.5959(7) 0.3844(7) 0.5494(11) 0.060(6) Uani 0.25 1 d G U P B -2
C25' C -0.6297(6) 0.3788(6) 0.4880(11) 0.041(5) Uani 0.25 1 d G U P B -2
H25B H -0.6248 0.3516 0.4501 0.049 Uiso 0.25 1 calc R U P B -2
C26' C -0.6706(7) 0.4117(7) 0.4806(9) 0.030(5) Uani 0.25 1 d G U P B -2
H26B H -0.6945 0.4077 0.4374 0.035 Uiso 0.25 1 calc R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 1.9584(19) . ?
Co1 O1 2.074(2) . ?
Co1 O3 2.076(2) . ?
Co1 O4 2.113(2) . ?
Co1 N1 2.151(3) 12_577 ?
Co1 O5 2.251(2) . ?
Co2 O2 2.048(2) . ?
Co2 O7 2.069(2) 8_446 ?
Co2 O7 2.092(2) 7_366 ?
Co2 O4 2.128(2) . ?
Co2 O7 2.130(2) . ?
Co2 O5 2.176(2) . ?
O1 C5 1.252(4) . ?
O2 C5 1.270(4) . ?
O5 C4 1.253(3) . ?
O4 C1 1.259(3) . ?
O7 C2 1.433(4) . ?
O7 Co2 2.069(2) 8_446 ?
O7 Co2 2.092(2) 7_366 ?
O3 C17 1.264(3) . ?
O6 C3 1.403(6) . ?
O6 Co1 1.9584(19) 10_556 ?
N1 C14' 1.299(16) . ?
N1 C16 1.328(11) . ?
N1 C14 1.364(16) . ?
N1 C16' 1.376(10) . ?
N1 Co1 2.151(3) 11_357 ?
C4 O5 1.253(3) 10_556 ?
C4 H4A 0.9500 . ?
C9 C10 1.373(6) . ?
C9 C8 1.392(6) . ?
C9 C12 1.490(5) . ?
C7 C6 1.375(6) . ?
C7 C8 1.376(6) . ?
C7 H7A 0.9300 . ?
C6 C11 1.373(6) . ?
C6 C5 1.511(5) . ?
C17 O3 1.264(3) 10_556 ?
C17 C18 1.504(7) . ?
C10 C11 1.399(6) . ?
C10 H10A 0.9500 . ?
C12 C13' 1.343(14) . ?
C12 C15 1.349(13) . ?
C12 C15' 1.427(12) . ?
C12 C13 1.439(15) . ?
C19 C18 1.393(5) . ?
C19 C20 1.403(7) . ?
C19 H19A 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 H11A 0.9299 . ?
C2 H2A 0.9597 . ?
C2 H2B 0.9603 . ?
C2 H2C 0.9599 . ?
C1 O4 1.259(3) 7_366 ?
C1 H1A 0.9615 . ?
C20 C21 1.391(8) . ?
C20 H20A 1.1200 . ?
C21 C20 1.391(8) 10_556 ?
C21 C22 1.469(19) . ?
C21 C22' 1.665(18) . ?
C18 C19 1.393(5) 10_556 ?
N3 C29 1.330(10) . ?
N3 C28 1.432(9) . ?
N3 C27 1.443(10) . ?
O8 C29 1.229(9) . ?
C28 H28A 0.9601 . ?
C28 H28B 0.9603 . ?
C29 H29A 0.9601 . ?
C27 H27A 0.9602 . ?
C27 H27B 0.9600 . ?
C16 C15 1.399(16) . ?
C16 H16A 0.9500 . ?
C15 H15A 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C16' C15' 1.372(15) . ?
C16' H16B 0.9500 . ?
C15' H15B 0.9500 . ?
C13' C14' 1.38(2) . ?
C13' H13C 0.9500 . ?
C14' H14B 0.9500 . ?
C8 H8A 0.9500 . ?
C22 C23 1.439(12) . ?
C22 C26 1.440(12) . ?
C23 C24 1.439(12) . ?
C23 H23A 0.9500 . ?
C24 N2 1.439(12) . ?
C24 H24A 0.9500 . ?
N2 C25 1.439(12) . ?
C25 C26 1.439(12) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C22' C26' 1.349(12) . ?
C22' C23' 1.349(13) . ?
C23' C24' 1.349(13) . ?
C23' H23B 0.9500 . ?
C24' N2' 1.348(12) . ?
C24' H24B 0.9500 . ?
N2' C25' 1.349(12) . ?
C25' C26' 1.349(12) . ?
C25' H25B 0.9500 . ?
C26' H26B 0.9500 . ?

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 O1 91.75(11) . . ?
O6 Co1 O3 100.63(11) . . ?
O1 Co1 O3 167.62(10) . . ?
O6 Co1 O4 169.43(12) . . ?
O1 Co1 O4 83.86(9) . . ?
O3 Co1 O4 83.88(9) . . ?
O6 Co1 N1 95.00(12) . 12_577 ?
O1 Co1 N1 89.49(10) . 12_577 ?
O3 Co1 N1 89.76(11) . 12_577 ?
O4 Co1 N1 94.57(10) . 12_577 ?
O6 Co1 O5 95.18(11) . . ?
O1 Co1 O5 90.75(9) . . ?
O3 Co1 O5 87.82(9) . . ?
O4 Co1 O5 75.33(9) . . ?
N1 Co1 O5 169.80(10) 12_577 . ?
O2 Co2 O7 100.28(9) . 8_446 ?
O2 Co2 O7 175.98(9) . 7_366 ?
O7 Co2 O7 77.51(10) 8_446 7_366 ?
O2 Co2 O4 90.78(9) . . ?
O7 Co2 O4 167.27(9) 8_446 . ?
O7 Co2 O4 91.07(9) 7_366 . ?
O2 Co2 O7 89.87(9) . . ?
O7 Co2 O7 81.82(9) 8_446 . ?
O7 Co2 O7 86.50(9) 7_366 . ?
O4 Co2 O7 92.00(9) . . ?
O2 Co2 O5 86.97(9) . . ?
O7 Co2 O5 109.98(9) 8_446 . ?
O7 Co2 O5 96.93(8) 7_366 . ?
O4 Co2 O5 76.65(9) . . ?
O7 Co2 O5 168.16(9) . . ?
C5 O1 Co1 132.0(2) . . ?
C5 O2 Co2 129.4(2) . . ?
C4 O5 Co2 132.0(2) . . ?
C4 O5 Co1 130.7(2) . . ?
Co2 O5 Co1 97.34(9) . . ?
C1 O4 Co1 126.4(2) . . ?
C1 O4 Co2 128.4(2) . . ?
Co1 O4 Co2 103.28(10) . . ?
C2 O7 Co2 120.10(19) . 8_446 ?
C2 O7 Co2 121.87(19) . 7_366 ?
Co2 O7 Co2 102.46(10) 8_446 7_366 ?
C2 O7 Co2 117.95(19) . . ?
Co2 O7 Co2 97.83(9) 8_446 . ?
Co2 O7 Co2 90.58(8) 7_366 . ?
C17 O3 Co1 132.2(2) . . ?
C3 O6 Co1 121.41(9) . . ?
C3 O6 Co1 121.41(9) . 10_556 ?
Co1 O6 Co1 116.43(17) . 10_556 ?
C16 N1 C14 116.4(8) . . ?
C14' N1 C16' 115.7(8) . . ?
C14' N1 Co1 127.3(7) . 11_357 ?
C16 N1 Co1 121.2(5) . 11_357 ?
C14 N1 Co1 122.4(7) . 11_357 ?
C16' N1 Co1 116.8(5) . 11_357 ?
O5 C4 O5 126.6(4) . 10_556 ?
O5 C4 H4A 116.7 . . ?
O5 C4 H4A 116.7 10_556 . ?
C10 C9 C8 117.1(4) . . ?
C10 C9 C12 122.2(4) . . ?
C8 C9 C12 120.7(4) . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 H7A 118.1 . . ?
C8 C7 H7A 119.0 . . ?
C11 C6 C7 118.2(4) . . ?
C11 C6 C5 120.6(3) . . ?
C7 C6 C5 121.2(3) . . ?
O3 C17 O3 125.3(4) . 10_556 ?
O3 C17 C18 117.4(2) . . ?
O3 C17 C18 117.4(2) 10_556 . ?
C9 C10 C11 121.4(4) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C13' C12 C15' 115.7(7) . . ?
C15 C12 C13 118.5(8) . . ?
C13' C12 C9 123.7(6) . . ?
C15 C12 C9 120.7(6) . . ?
C15' C12 C9 120.7(5) . . ?
C13 C12 C9 120.8(7) . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
O6 C3 H3A 109.5 . . ?
O6 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O6 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C11 C10 120.6(4) . . ?
C6 C11 H11A 119.8 . . ?
C10 C11 H11A 119.6 . . ?
O1 C5 O2 126.9(3) . . ?
O1 C5 C6 116.7(3) . . ?
O2 C5 C6 116.4(3) . . ?
O7 C2 H2A 109.5 . . ?
O7 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O7 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.4 . . ?
O4 C1 O4 124.1(4) 7_366 . ?
O4 C1 H1A 117.9 7_366 . ?
O4 C1 H1A 117.9 . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20A 129.1 . . ?
C19 C20 H20A 110.0 . . ?
C20 C21 C20 118.7(6) 10_556 . ?
C20 C21 C22 128.7(9) 10_556 . ?
C20 C21 C22 112.5(9) . . ?
C20 C21 C22' 100.3(6) 10_556 . ?
C20 C21 C22' 140.8(7) . . ?
C19 C18 C19 119.0(5) 10_556 . ?
C19 C18 C17 120.5(3) 10_556 . ?
C19 C18 C17 120.5(3) . . ?
C29 N3 C28 122.1(7) . . ?
C29 N3 C27 121.4(6) . . ?
C28 N3 C27 116.5(6) . . ?
N3 C28 H28A 109.6 . . ?
N3 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
O8 C29 N3 124.9(8) . . ?
O8 C29 H29A 117.3 . . ?
N3 C29 H29A 117.7 . . ?
N3 C27 H27A 108.5 . . ?
N3 C27 H27B 109.9 . . ?
H27A C27 H27B 109.5 . . ?
N1 C16 C15 124.9(9) . . ?
N1 C16 H16A 117.6 . . ?
C15 C16 H16A 117.6 . . ?
C12 C15 C16 119.6(10) . . ?
C12 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C14 C13 C12 117.5(12) . . ?
C14 C13 H13A 121.3 . . ?
C12 C13 H13A 121.3 . . ?
N1 C14 C13 123.1(13) . . ?
N1 C14 H14A 118.5 . . ?
C13 C14 H14A 118.5 . . ?
C15' C16' N1 122.6(9) . . ?
C15' C16' H16B 118.7 . . ?
N1 C16' H16B 118.7 . . ?
C16' C15' C12 119.8(9) . . ?
C16' C15' H15B 120.1 . . ?
C12 C15' H15B 120.1 . . ?
C12 C13' C14' 121.2(11) . . ?
C12 C13' H13C 119.4 . . ?
C14' C13' H13C 119.4 . . ?
N1 C14' C13' 124.9(12) . . ?
N1 C14' H14B 117.5 . . ?
C13' C14' H14B 117.5 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C23 C22 C26 120.0 . . ?
C23 C22 C21 123.6(12) . . ?
C26 C22 C21 116.2(12) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
N2 C24 C23 120.0 . . ?
N2 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 N2 C25 120.0 . . ?
N2 C25 C26 120.0 . . ?
N2 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C22 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C22 C26 H26A 120.0 . . ?
C26' C22' C23' 120.0 . . ?
C26' C22' C21 109.8(9) . . ?
C23' C22' C21 128.6(10) . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C24' C23' H23B 120.0 . . ?
N2' C24' C23' 120.0 . . ?
N2' C24' H24B 120.0 . . ?
C23' C24' H24B 120.0 . . ?
C24' N2' C25' 120.0 . . ?
C26' C25' N2' 120.0 . . ?
C26' C25' H25B 120.0 . . ?
N2' C25' H25B 120.0 . . ?
C25' C26' C22' 120.0 . . ?
C25' C26' H26B 120.0 . . ?
C22' C26' H26B 120.0 . . ?

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
Co2 O5 C4 O5 -177.2(2) . . . 10_556 ?
Co1 O5 C4 O5 4.8(7) . . . 10_556 ?
C8 C7 C6 C11 2.1(9) . . . . ?
C8 C7 C6 C5 -177.8(6) . . . . ?
Co1 O3 C17 O3 10.2(7) . . . 10_556 ?
Co1 O3 C17 C18 -169.4(3) . . . . ?
C8 C9 C10 C11 0.5(10) . . . . ?
C12 C9 C10 C11 -178.1(5) . . . . ?
C10 C9 C12 C13' 16.3(11) . . . . ?
C8 C9 C12 C13' -162.2(9) . . . . ?
C10 C9 C12 C15 162.7(8) . . . . ?
C8 C9 C12 C15 -15.8(9) . . . . ?
C10 C9 C12 C15' -163.3(8) . . . . ?
C8 C9 C12 C15' 18.2(9) . . . . ?
C10 C9 C12 C13 -17.0(10) . . . . ?
C8 C9 C12 C13 164.4(8) . . . . ?
C7 C6 C11 C10 -2.9(9) . . . . ?
C5 C6 C11 C10 177.0(5) . . . . ?
C9 C10 C11 C6 1.6(10) . . . . ?
Co1 O1 C5 O2 2.3(5) . . . . ?
Co1 O1 C5 C6 -176.8(2) . . . . ?
Co2 O2 C5 O1 15.6(5) . . . . ?
Co2 O2 C5 C6 -165.3(2) . . . . ?
C11 C6 C5 O1 21.2(6) . . . . ?
C7 C6 C5 O1 -158.8(5) . . . . ?
C11 C6 C5 O2 -158.0(4) . . . . ?
C7 C6 C5 O2 22.0(6) . . . . ?
Co1 O4 C1 O4 -160.1(2) . . . 7_366 ?
Co2 O4 C1 O4 1.54(11) . . . 7_366 ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C19 C20 C21 C20 1.5(11) . . . 10_556 ?
C19 C20 C21 C22 -175.1(10) . . . . ?
C19 C20 C21 C22' 175.1(12) . . . . ?
C20 C19 C18 C19 -0.4(8) . . . 10_556 ?
C20 C19 C18 C17 -179.2(4) . . . . ?
O3 C17 C18 C19 0.4(7) . . . 10_556 ?
O3 C17 C18 C19 -179.2(4) 10_556 . . 10_556 ?
O3 C17 C18 C19 179.2(4) . . . . ?
O3 C17 C18 C19 -0.4(7) 10_556 . . . ?
C28 N3 C29 O8 180.0 . . . . ?
C27 N3 C29 O8 0.0 . . . . ?
C14 N1 C16 C15 3.8(15) . . . . ?
Co1 N1 C16 C15 -174.0(9) 11_357 . . . ?
C13 C12 C15 C16 -0.3(15) . . . . ?
C9 C12 C15 C16 179.9(8) . . . . ?
N1 C16 C15 C12 -1.1(17) . . . . ?
C15 C12 C13 C14 -0.9(16) . . . . ?
C9 C12 C13 C14 178.8(10) . . . . ?
C16 N1 C14 C13 -5.1(16) . . . . ?
Co1 N1 C14 C13 172.6(10) 11_357 . . . ?
C12 C13 C14 N1 4(2) . . . . ?
C14' N1 C16' C15' -3.0(16) . . . . ?
Co1 N1 C16' C15' -178.2(10) 11_357 . . . ?
N1 C16' C15' C12 2.4(19) . . . . ?
C13' C12 C15' C16' -0.9(16) . . . . ?
C9 C12 C15' C16' 178.7(10) . . . . ?
C15' C12 C13' C14' 0.3(18) . . . . ?
C9 C12 C13' C14' -179.3(10) . . . . ?
C16' N1 C14' C13' 2.4(17) . . . . ?
Co1 N1 C14' C13' 176.9(10) 11_357 . . . ?
C12 C13' C14' N1 -1(2) . . . . ?
C6 C7 C8 C9 0.0(11) . . . . ?
C10 C9 C8 C7 -1.4(10) . . . . ?
C12 C9 C8 C7 177.3(6) . . . . ?
C20 C21 C22 C23 -138.8(11) 10_556 . . . ?
C20 C21 C22 C23 37.4(15) . . . . ?
C20 C21 C22 C26 37.0(17) 10_556 . . . ?
C20 C21 C22 C26 -146.8(10) . . . . ?
C26 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 175.6(17) . . . . ?
C22 C23 C24 N2 0.0 . . . . ?
C23 C24 N2 C25 0.0 . . . . ?
C24 N2 C25 C26 0.0 . . . . ?
N2 C25 C26 C22 0.0 . . . . ?
C23 C22 C26 C25 0.0 . . . . ?
C21 C22 C26 C25 -175.9(16) . . . . ?
C20 C21 C22' C26' 150.5(8) 10_556 . . . ?
C20 C21 C22' C26' -23.8(17) . . . . ?
C20 C21 C22' C23' -44.4(12) 10_556 . . . ?
C20 C21 C22' C23' 141.3(12) . . . . ?
C26' C22' C23' C24' 0.0 . . . . ?
C21 C22' C23' C24' -163.7(15) . . . . ?
C22' C23' C24' N2' 0.0 . . . . ?
C23' C24' N2' C25' 0.0 . . . . ?
C24' N2' C25' C26' 0.0 . . . . ?
N2' C25' C26' C22' 0.0 . . . . ?
C23' C22' C26' C25' 0.0 . . . . ?
C21 C22' C26' C25' 166.5(13) . . . . ?

_refine_diff_density_max         1.349
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.120



