# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Z
_database_code_depnum_ccdc_archive 'CCDC 1061721'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-13 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            'C74 H48 Co2 N8 O20'
_chemical_formula_weight         1487.06

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.539(7)
_cell_length_b                   15.879(9)
_cell_length_c                   19.394(9)
_cell_angle_alpha                90
_cell_angle_beta                 120.25(3)
_cell_angle_gamma                90
_cell_volume                     3336(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7858
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.5

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29790
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.767
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6212
_reflns_number_gt                5416
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0706P)²+2.6396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   CONSTR
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6212
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_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_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 0.06104(4) 0.37069(3) 0.06754(3) 0.03265(16) Uani 1 1 d . . . . .
O1 O 0.0971(2) 0.49474(15) 0.10167(14) 0.0380(5) Uani 1 1 d . . . . .
O2 O -0.0249(2) 0.60722(16) 0.04995(14) 0.0422(6) Uani 1 1 d . . . . .
O3 O -0.2962(3) 0.5304(3) 0.18971(19) 0.0773(11) Uani 1 1 d . . . . .
O4 O -0.1859(3) 0.5537(3) 0.32079(17) 0.0709(10) Uani 1 1 d . . . . .
H4A H -0.2392 0.5258 0.3229 0.106 Uiso 1 1 calc R U . . .
O5 O 0.3272(3) 0.6647(2) 0.40832(18) 0.0703(9) Uani 1 1 d . . . . .
O6 O 0.2476(3) 0.5787(2) 0.46132(17) 0.0726(10) Uani 1 1 d . . . . .
H6A H 0.3152 0.5847 0.5017 0.109 Uiso 1 1 calc R U . . .
O7 O 0.3472(3) 0.7800(2) 0.1411(2) 0.0854(12) Uani 1 1 d . . . . .
H7A H 0.3754 0.8212 0.1304 0.128 Uiso 1 1 calc R U . . .
O8 O 0.5364(3) 0.7324(3) 0.1895(3) 0.1071(16) Uani 1 1 d . . . . .
O9 O 0.5507(2) 0.41994(19) 0.39459(18) 0.0583(8) Uani 1 1 d . . . . .
O10 O 0.6674(3) 0.4754(2) 0.35398(19) 0.0663(9) Uani 1 1 d . . . . .
N1 N 0.2468(2) 0.34645(18) 0.09845(16) 0.0347(6) Uani 1 1 d . . . . .
N2 N 0.0540(3) 0.24355(18) 0.03113(17) 0.0382(6) Uani 1 1 d . . . . .
N3 N -0.1225(3) 0.38052(19) 0.04939(19) 0.0424(7) Uani 1 1 d . . . . .
N4 N 0.0827(3) 0.3305(2) 0.17952(18) 0.0459(7) Uani 1 1 d . . . . .
C1 C 0.0350(3) 0.55555(19) 0.10445(18) 0.0295(6) Uani 1 1 d . . . . .
C2 C 0.0328(3) 0.5680(2) 0.18084(19) 0.0309(7) Uani 1 1 d . . . . .
C3 C -0.0789(3) 0.5606(2) 0.1791(2) 0.0365(7) Uani 1 1 d . . . . .
H3 H -0.1513 0.5518 0.1308 0.044 Uiso 1 1 calc R U . . .
C4 C -0.0831(3) 0.5663(2) 0.2493(2) 0.0371(7) Uani 1 1 d . . . . .
C5 C -0.2006(4) 0.5482(3) 0.2488(2) 0.0483(9) Uani 1 1 d . . . . .
C6 C 0.0246(3) 0.5840(2) 0.3204(2) 0.0386(8) Uani 1 1 d . . . . .
H6 H 0.0217 0.5889 0.3672 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1365(3) 0.5946(2) 0.32303(19) 0.0346(7) Uani 1 1 d . . . . .
C8 C 0.1426(3) 0.5850(2) 0.25309(19) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.2471(3) 0.6170(2) 0.4013(2) 0.0415(8) Uani 1 1 d . . . . .
C10 C 0.2630(3) 0.5904(2) 0.25539(18) 0.0313(7) Uani 1 1 d . . . . .
C11 C 0.2859(3) 0.6530(2) 0.2152(2) 0.0374(7) Uani 1 1 d . . . . .
H11 H 0.2250 0.6924 0.1851 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4008(3) 0.6575(2) 0.2195(2) 0.0418(8) Uani 1 1 d . . . . .
C13 C 0.4910(3) 0.5988(2) 0.2640(2) 0.0381(8) Uani 1 1 d . . . . .
H13 H 0.5669 0.6014 0.2663 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4694(3) 0.5358(2) 0.30516(18) 0.0316(7) Uani 1 1 d . . . . .
C15 C 0.3560(3) 0.5317(2) 0.30111(18) 0.0306(7) Uani 1 1 d . . . . .
H15 H 0.3414 0.4898 0.3288 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4354(4) 0.7267(3) 0.1823(3) 0.0610(12) Uani 1 1 d . . . . .
C17 C 0.5703(3) 0.4737(2) 0.3549(2) 0.0379(8) Uani 1 1 d . . . . .
C18 C 0.3413(3) 0.4003(3) 0.1358(2) 0.0459(9) Uani 1 1 d . . . . .
H18 H 0.3272 0.4523 0.1518 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4590(4) 0.3812(3) 0.1515(3) 0.0567(11) Uani 1 1 d . . . . .
H19 H 0.5231 0.4197 0.1778 0.068 Uiso 1 1 calc R U . . .
C20 C 0.4796(4) 0.3049(3) 0.1276(3) 0.0620(12) Uani 1 1 d . . . . .
H20 H 0.5582 0.2906 0.1377 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3824(4) 0.2489(3) 0.0882(3) 0.0549(10) Uani 1 1 d . . . . .
H21 H 0.3948 0.1973 0.0707 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2664(3) 0.2707(2) 0.0750(2) 0.0386(8) Uani 1 1 d . . . . .
C23 C 0.1580(3) 0.2141(2) 0.0354(2) 0.0380(8) Uani 1 1 d . . . . .
C24 C 0.1606(4) 0.1368(2) 0.0040(3) 0.0530(10) Uani 1 1 d . . . . .
H24 H 0.2335 0.1166 0.0086 0.064 Uiso 1 1 calc R U . . .
C25 C 0.0531(5) 0.0895(3) -0.0345(3) 0.0650(12) Uani 1 1 d . . . . .
H25 H 0.0531 0.0376 -0.0568 0.078 Uiso 1 1 calc R U . . .
C26 C -0.0521(5) 0.1194(3) -0.0396(3) 0.0614(12) Uani 1 1 d . . . . .
H26 H -0.1251 0.0885 -0.0651 0.074 Uiso 1 1 calc R U . . .
C27 C -0.0480(4) 0.1961(3) -0.0060(2) 0.0503(9) Uani 1 1 d . . . . .
H27 H -0.1199 0.2164 -0.0093 0.060 Uiso 1 1 calc R U . . .
C28 C -0.2220(4) 0.4081(3) -0.0168(3) 0.0532(10) Uani 1 1 d . . . . .
H28 H -0.2133 0.4238 -0.0599 0.064 Uiso 1 1 calc R U . . .
C29 C -0.3362(4) 0.4146(3) -0.0241(3) 0.0658(12) Uani 1 1 d . . . . .
H29 H -0.4039 0.4331 -0.0715 0.079 Uiso 1 1 calc R U . . .
C30 C -0.3479(5) 0.3930(4) 0.0401(4) 0.0819(16) Uani 1 1 d . . . . .
H30 H -0.4242 0.3972 0.0370 0.098 Uiso 1 1 calc R U . . .
C31 C -0.2462(5) 0.3651(3) 0.1095(3) 0.0727(14) Uani 1 1 d . . . . .
H31 H -0.2530 0.3511 0.1536 0.087 Uiso 1 1 calc R U . . .
C32 C -0.1347(4) 0.3582(2) 0.1125(2) 0.0459(9) Uani 1 1 d . . . . .
C33 C -0.0203(4) 0.3295(2) 0.1845(2) 0.0471(9) Uani 1 1 d . . . . .
C34 C -0.0174(5) 0.3020(3) 0.2536(3) 0.0670(13) Uani 1 1 d . . . . .
H34 H -0.0894 0.3014 0.2563 0.080 Uiso 1 1 calc R U . . .
C35 C 0.0914(6) 0.2759(3) 0.3174(3) 0.0770(15) Uani 1 1 d . . . . .
H35 H 0.0939 0.2578 0.3637 0.092 Uiso 1 1 calc R U . . .
C36 C 0.1985(5) 0.2764(3) 0.3128(3) 0.0730(14) Uani 1 1 d . . . . .
H36 H 0.2734 0.2583 0.3553 0.088 Uiso 1 1 calc R U . . .
C37 C 0.1891(4) 0.3050(3) 0.2429(2) 0.0590(11) Uani 1 1 d . . . . .
H37 H 0.2604 0.3066 0.2395 0.071 Uiso 1 1 calc R U . . .


_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 2.055(3) . ?
Co1 O2 2.116(3) 3_565 ?
Co1 N2 2.126(3) . ?
Co1 N1 2.128(3) . ?
Co1 N4 2.145(3) . ?
Co1 N3 2.152(3) . ?
O1 C1 1.259(4) . ?
O2 C1 1.247(4) . ?
O2 Co1 2.116(3) 3_565 ?
O3 C5 1.202(5) . ?
O4 C5 1.316(5) . ?
O4 H4A 0.8200 . ?
O5 C9 1.211(5) . ?
O6 C9 1.310(5) . ?
O6 H6A 0.8200 . ?
O7 C16 1.299(5) . ?
O7 H7A 0.8200 . ?
O8 C16 1.206(6) . ?
O9 C17 1.253(4) . ?
O10 C17 1.228(4) . ?
N1 C18 1.340(5) . ?
N1 C22 1.352(5) . ?
N2 C27 1.339(5) . ?
N2 C23 1.347(5) . ?
N3 C28 1.335(5) . ?
N3 C32 1.356(5) . ?
N4 C33 1.342(5) . ?
N4 C37 1.343(5) . ?
C1 C2 1.509(4) . ?
C2 C3 1.389(5) . ?
C2 C8 1.410(4) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.389(5) . ?
C4 C5 1.497(5) . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(5) . ?
C7 C9 1.495(5) . ?
C8 C10 1.491(4) . ?
C10 C11 1.381(5) . ?
C10 C15 1.404(4) . ?
C11 C12 1.402(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(5) . ?
C12 C16 1.494(5) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(4) . ?
C14 C17 1.508(5) . ?
C15 H15 0.9300 . ?
C18 C19 1.382(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.481(5) . ?
C23 C24 1.379(5) . ?
C24 C25 1.387(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.359(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.373(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.482(6) . ?
C33 C34 1.394(6) . ?
C34 C35 1.364(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(6) . ?
C36 H36 0.9300 . ?
C37 H37 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 O2 94.64(10) . 3_565 ?
O1 Co1 N2 169.43(10) . . ?
O2 Co1 N2 81.33(11) 3_565 . ?
O1 Co1 N1 92.90(10) . . ?
O2 Co1 N1 86.78(10) 3_565 . ?
N2 Co1 N1 77.18(11) . . ?
O1 Co1 N4 93.67(11) . . ?
O2 Co1 N4 171.22(11) 3_565 . ?
N2 Co1 N4 90.96(12) . . ?
N1 Co1 N4 95.66(12) . . ?
O1 Co1 N3 91.54(10) . . ?
O2 Co1 N3 100.39(11) 3_565 . ?
N2 Co1 N3 98.78(11) . . ?
N1 Co1 N3 171.24(11) . . ?
N4 Co1 N3 76.52(13) . . ?
C1 O1 Co1 135.1(2) . . ?
C1 O2 Co1 137.1(2) . 3_565 ?
C5 O4 H4A 109.5 . . ?
C9 O6 H6A 109.5 . . ?
C16 O7 H7A 109.5 . . ?
C18 N1 C22 119.2(3) . . ?
C18 N1 Co1 125.6(3) . . ?
C22 N1 Co1 115.2(2) . . ?
C27 N2 C23 118.1(3) . . ?
C27 N2 Co1 125.5(3) . . ?
C23 N2 Co1 115.6(2) . . ?
C28 N3 C32 118.6(3) . . ?
C28 N3 Co1 125.8(3) . . ?
C32 N3 Co1 115.6(3) . . ?
C33 N4 C37 118.6(3) . . ?
C33 N4 Co1 116.1(3) . . ?
C37 N4 Co1 125.3(3) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 116.4(3) . . ?
O1 C1 C2 117.4(3) . . ?
C3 C2 C8 120.5(3) . . ?
C3 C2 C1 118.9(3) . . ?
C8 C2 C1 120.6(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C6 C4 C3 119.2(3) . . ?
C6 C4 C5 120.5(3) . . ?
C3 C4 C5 120.2(3) . . ?
O3 C5 O4 124.5(4) . . ?
O3 C5 C4 123.8(3) . . ?
O4 C5 C4 111.7(3) . . ?
C7 C6 C4 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C4 C6 H6 119.3 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 C9 118.0(3) . . ?
C8 C7 C9 122.2(3) . . ?
C7 C8 C2 118.7(3) . . ?
C7 C8 C10 120.8(3) . . ?
C2 C8 C10 120.5(3) . . ?
O5 C9 O6 124.0(4) . . ?
O5 C9 C7 123.8(3) . . ?
O6 C9 C7 112.2(3) . . ?
C11 C10 C15 119.5(3) . . ?
C11 C10 C8 121.4(3) . . ?
C15 C10 C8 119.2(3) . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 C16 116.9(3) . . ?
C11 C12 C16 123.2(3) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 C17 120.8(3) . . ?
C13 C14 C17 119.7(3) . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
O8 C16 O7 122.8(4) . . ?
O8 C16 C12 122.9(4) . . ?
O7 C16 C12 114.3(4) . . ?
O10 C17 O9 121.7(3) . . ?
O10 C17 C14 119.7(3) . . ?
O9 C17 C14 118.6(3) . . ?
N1 C18 C19 122.4(4) . . ?
N1 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 118.8(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N1 C22 C21 120.7(3) . . ?
N1 C22 C23 116.0(3) . . ?
C21 C22 C23 123.3(4) . . ?
N2 C23 C24 121.3(3) . . ?
N2 C23 C22 115.4(3) . . ?
C24 C23 C22 123.3(3) . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 118.2(4) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
N2 C27 C26 123.6(4) . . ?
N2 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
N3 C28 C29 123.1(4) . . ?
N3 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C30 118.2(5) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N3 C32 C31 121.0(4) . . ?
N3 C32 C33 115.7(3) . . ?
C31 C32 C33 123.2(4) . . ?
N4 C33 C34 120.9(4) . . ?
N4 C33 C32 116.1(3) . . ?
C34 C33 C32 123.1(4) . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 117.3(5) . . ?
C37 C36 H36 121.3 . . ?
C35 C36 H36 121.3 . . ?
N4 C37 C36 123.6(5) . . ?
N4 C37 H37 118.2 . . ?
C36 C37 H37 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
Co1 O2 C1 O1 -0.4(5) 3_565 . . . ?
Co1 O2 C1 C2 179.2(2) 3_565 . . . ?
Co1 O1 C1 O2 -89.9(4) . . . . ?
Co1 O1 C1 C2 90.5(3) . . . . ?
O2 C1 C2 C3 63.6(4) . . . . ?
O1 C1 C2 C3 -116.8(3) . . . . ?
O2 C1 C2 C8 -117.8(3) . . . . ?
O1 C1 C2 C8 61.8(4) . . . . ?
C8 C2 C3 C4 -2.7(5) . . . . ?
C1 C2 C3 C4 175.8(3) . . . . ?
C2 C3 C4 C6 3.5(5) . . . . ?
C2 C3 C4 C5 -172.7(3) . . . . ?
C6 C4 C5 O3 -178.1(4) . . . . ?
C3 C4 C5 O3 -2.0(7) . . . . ?
C6 C4 C5 O4 1.6(5) . . . . ?
C3 C4 C5 O4 177.7(4) . . . . ?
C3 C4 C6 C7 -1.2(5) . . . . ?
C5 C4 C6 C7 175.0(3) . . . . ?
C4 C6 C7 C8 -1.8(5) . . . . ?
C4 C6 C7 C9 177.6(3) . . . . ?
C6 C7 C8 C2 2.5(5) . . . . ?
C9 C7 C8 C2 -176.8(3) . . . . ?
C6 C7 C8 C10 -175.9(3) . . . . ?
C9 C7 C8 C10 4.7(5) . . . . ?
C3 C2 C8 C7 -0.3(5) . . . . ?
C1 C2 C8 C7 -178.8(3) . . . . ?
C3 C2 C8 C10 178.2(3) . . . . ?
C1 C2 C8 C10 -0.4(5) . . . . ?
C6 C7 C9 O5 -142.9(4) . . . . ?
C8 C7 C9 O5 36.5(6) . . . . ?
C6 C7 C9 O6 37.4(5) . . . . ?
C8 C7 C9 O6 -143.2(4) . . . . ?
C7 C8 C10 C11 -116.6(4) . . . . ?
C2 C8 C10 C11 65.0(4) . . . . ?
C7 C8 C10 C15 61.7(4) . . . . ?
C2 C8 C10 C15 -116.7(3) . . . . ?
C15 C10 C11 C12 0.5(5) . . . . ?
C8 C10 C11 C12 178.9(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C10 C11 C12 C16 -175.7(4) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C16 C12 C13 C14 175.4(4) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C12 C13 C14 C17 -178.5(3) . . . . ?
C13 C14 C15 C10 0.3(5) . . . . ?
C17 C14 C15 C10 179.2(3) . . . . ?
C11 C10 C15 C14 -0.8(5) . . . . ?
C8 C10 C15 C14 -179.2(3) . . . . ?
C13 C12 C16 O8 0.3(7) . . . . ?
C11 C12 C16 O8 176.3(5) . . . . ?
C13 C12 C16 O7 179.8(4) . . . . ?
C11 C12 C16 O7 -4.2(7) . . . . ?
C15 C14 C17 O10 175.7(3) . . . . ?
C13 C14 C17 O10 -5.4(5) . . . . ?
C15 C14 C17 O9 -2.2(5) . . . . ?
C13 C14 C17 O9 176.7(3) . . . . ?
C22 N1 C18 C19 0.0(5) . . . . ?
Co1 N1 C18 C19 -177.6(3) . . . . ?
N1 C18 C19 C20 0.4(6) . . . . ?
C18 C19 C20 C21 0.3(7) . . . . ?
C19 C20 C21 C22 -1.3(7) . . . . ?
C18 N1 C22 C21 -1.0(5) . . . . ?
Co1 N1 C22 C21 176.9(3) . . . . ?
C18 N1 C22 C23 178.9(3) . . . . ?
Co1 N1 C22 C23 -3.2(4) . . . . ?
C20 C21 C22 N1 1.7(6) . . . . ?
C20 C21 C22 C23 -178.3(4) . . . . ?
C27 N2 C23 C24 -1.3(5) . . . . ?
Co1 N2 C23 C24 -171.5(3) . . . . ?
C27 N2 C23 C22 178.2(3) . . . . ?
Co1 N2 C23 C22 8.0(4) . . . . ?
N1 C22 C23 N2 -3.2(4) . . . . ?
C21 C22 C23 N2 176.8(3) . . . . ?
N1 C22 C23 C24 176.2(3) . . . . ?
C21 C22 C23 C24 -3.8(6) . . . . ?
N2 C23 C24 C25 1.7(6) . . . . ?
C22 C23 C24 C25 -177.7(4) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C24 C25 C26 C27 0.1(7) . . . . ?
C23 N2 C27 C26 0.3(6) . . . . ?
Co1 N2 C27 C26 169.4(3) . . . . ?
C25 C26 C27 N2 0.3(7) . . . . ?
C32 N3 C28 C29 -0.4(6) . . . . ?
Co1 N3 C28 C29 -178.6(3) . . . . ?
N3 C28 C29 C30 1.2(8) . . . . ?
C28 C29 C30 C31 -0.5(9) . . . . ?
C29 C30 C31 C32 -0.9(9) . . . . ?
C28 N3 C32 C31 -1.1(6) . . . . ?
Co1 N3 C32 C31 177.3(3) . . . . ?
C28 N3 C32 C33 -179.0(3) . . . . ?
Co1 N3 C32 C33 -0.6(4) . . . . ?
C30 C31 C32 N3 1.8(7) . . . . ?
C30 C31 C32 C33 179.5(5) . . . . ?
C37 N4 C33 C34 -0.5(6) . . . . ?
Co1 N4 C33 C34 178.0(3) . . . . ?
C37 N4 C33 C32 -179.8(4) . . . . ?
Co1 N4 C33 C32 -1.4(4) . . . . ?
N3 C32 C33 N4 1.3(5) . . . . ?
C31 C32 C33 N4 -176.5(4) . . . . ?
N3 C32 C33 C34 -178.0(4) . . . . ?
C31 C32 C33 C34 4.2(6) . . . . ?
N4 C33 C34 C35 0.2(7) . . . . ?
C32 C33 C34 C35 179.5(4) . . . . ?
C33 C34 C35 C36 -0.4(8) . . . . ?
C34 C35 C36 C37 0.8(8) . . . . ?
C33 N4 C37 C36 1.0(7) . . . . ?
Co1 N4 C37 C36 -177.3(4) . . . . ?
C35 C36 C37 N4 -1.2(8) . . . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_Z
_database_code_depnum_ccdc_archive 'CCDC 1061722'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-13 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            'C37 H24 Co2 N4 O11'
_chemical_formula_weight         818.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.610(7)
_cell_length_b                   15.935(9)
_cell_length_c                   17.477(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.498(8)
_cell_angle_gamma                90
_cell_volume                     3441(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6770
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.034
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29445
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.700
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             6167
_reflns_number_gt                4633
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1253P)²+1.9704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6167
_refine_ls_number_parameters     490
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2250
_refine_ls_wR_factor_gt          0.2013
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.079
_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_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 0.50108(6) 0.37334(5) 0.06782(4) 0.0300(2) Uani 1 1 d . . . . .
Co2 Co 0.32850(7) 0.33817(6) 0.44337(5) 0.0471(3) Uani 1 1 d . . . . .
O1 O 0.5054(3) 0.4979(2) 0.1011(2) 0.0341(9) Uani 1 1 d . . . . .
O2 O 0.5811(3) 0.6043(3) 0.0485(2) 0.0361(9) Uani 1 1 d . . . . .
O3 O 0.9913(3) 0.5426(4) 0.1985(3) 0.0581(14) Uani 1 1 d . . . . .
O4 O 1.0108(3) 0.5522(4) 0.3279(3) 0.0639(16) Uani 1 1 d . . . . .
H4A H 1.0687 0.5287 0.3281 0.096 Uiso 1 1 calc R U . . .
O5 O 0.7070(4) 0.6186(4) 0.4557(3) 0.0633(15) Uani 1 1 d . . . . .
O6 O 0.5779(4) 0.6911(4) 0.3806(3) 0.0661(15) Uani 1 1 d . . . . .
O7 O 0.3654(4) 0.4309(3) 0.3863(3) 0.0560(13) Uani 1 1 d . . . . .
O8 O 0.1994(3) 0.4835(3) 0.3545(3) 0.0501(12) Uani 1 1 d . . . . .
O9 O 0.1526(4) 0.7333(4) 0.1669(3) 0.0693(17) Uani 1 1 d . . . . .
O10 O 0.2870(4) 0.7643(3) 0.1086(3) 0.0546(13) Uani 1 1 d . . . . .
O11 O 0.4743(4) 0.2848(4) 0.4872(3) 0.0688(15) Uani 1 1 d D . . . .
H11A H 0.4839 0.2833 0.5349 0.103 Uiso 1 1 calc DR U . . .
H11B H 0.506(7) 0.244(4) 0.4686(13) 0.103 Uiso 1 1 d D U . . .
N1 N 0.3479(4) 0.3510(3) 0.0966(3) 0.0341(11) Uani 1 1 d . . . . .
N2 N 0.4674(5) 0.2462(3) 0.0334(3) 0.0422(12) Uani 1 1 d . . . . .
N3 N 0.6675(4) 0.3810(3) 0.0579(3) 0.0368(11) Uani 1 1 d . . . . .
N4 N 0.5890(4) 0.3345(3) 0.1814(3) 0.0426(12) Uani 1 1 d . . . . .
C1 C 0.5727(4) 0.5555(3) 0.1040(3) 0.0260(11) Uani 1 1 d . . . . .
C2 C 0.6503(4) 0.5719(3) 0.1807(3) 0.0249(10) Uani 1 1 d . . . . .
C3 C 0.7621(4) 0.5639(4) 0.1835(3) 0.0303(11) Uani 1 1 d . . . . .
H3 H 0.7868 0.5539 0.1377 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8361(4) 0.5706(3) 0.2538(3) 0.0274(11) Uani 1 1 d . . . . .
C5 C 0.7996(4) 0.5916(4) 0.3213(3) 0.0324(12) Uani 1 1 d . . . . .
H5 H 0.8489 0.5978 0.3682 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6893(4) 0.6034(4) 0.3191(3) 0.0312(12) Uani 1 1 d . . . . .
C7 C 0.6129(4) 0.5903(3) 0.2492(3) 0.0265(11) Uani 1 1 d . . . . .
C8 C 0.9535(5) 0.5540(4) 0.2564(4) 0.0394(14) Uani 1 1 d . . . . .
C9 C 0.6542(5) 0.6385(4) 0.3911(3) 0.0420(15) Uani 1 1 d . . . . .
C10 C 0.4951(4) 0.5958(3) 0.2488(3) 0.0266(11) Uani 1 1 d . . . . .
C11 C 0.4504(4) 0.5405(4) 0.2961(3) 0.0287(11) Uani 1 1 d . . . . .
H11 H 0.4944 0.5007 0.3258 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3402(4) 0.5442(3) 0.2991(3) 0.0278(11) Uani 1 1 d . . . . .
C13 C 0.2739(4) 0.6035(4) 0.2530(3) 0.0334(12) Uani 1 1 d . . . . .
H13 H 0.2007 0.6063 0.2548 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3161(4) 0.6575(4) 0.2054(3) 0.0335(12) Uani 1 1 d . . . . .
C15 C 0.4282(4) 0.6537(4) 0.2020(3) 0.0315(12) Uani 1 1 d . . . . .
H15 H 0.4565 0.6893 0.1690 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2964(4) 0.4827(4) 0.3489(3) 0.0351(13) Uani 1 1 d . . . . .
C17 C 0.2463(5) 0.7218(4) 0.1590(4) 0.0424(14) Uani 1 1 d . . . . .
C18 C 0.2953(5) 0.4070(5) 0.1347(4) 0.0415(14) Uani 1 1 d . . . . .
H18 H 0.3243 0.4605 0.1448 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1997(6) 0.3872(5) 0.1591(4) 0.0535(18) Uani 1 1 d . . . . .
H19 H 0.1647 0.4264 0.1846 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1591(6) 0.3080(6) 0.1442(5) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.0962 0.2925 0.1608 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2097(6) 0.2515(5) 0.1051(5) 0.0573(19) Uani 1 1 d . . . . .
H21 H 0.1805 0.1982 0.0941 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3056(5) 0.2739(4) 0.0816(3) 0.0399(14) Uani 1 1 d . . . . .
C23 C 0.3694(5) 0.2169(4) 0.0403(4) 0.0446(15) Uani 1 1 d . . . . .
C24 C 0.3320(8) 0.1394(5) 0.0113(5) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.2651 0.1192 0.0177 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3986(10) 0.0917(6) -0.0283(6) 0.084(3) Uani 1 1 d . . . . .
H25 H 0.3754 0.0398 -0.0497 0.101 Uiso 1 1 calc R U . . .
C26 C 0.4964(10) 0.1223(6) -0.0347(5) 0.077(3) Uani 1 1 d . . . . .
H26 H 0.5407 0.0916 -0.0610 0.092 Uiso 1 1 calc R U . . .
C27 C 0.5298(7) 0.1977(5) -0.0029(5) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.5984 0.2168 -0.0062 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7023(5) 0.4101(5) -0.0058(4) 0.0437(15) Uani 1 1 d . . . . .
H28 H 0.6517 0.4227 -0.0508 0.052 Uiso 1 1 calc R U . . .
C29 C 0.8110(5) 0.4215(5) -0.0056(4) 0.0492(16) Uani 1 1 d . . . . .
H29 H 0.8331 0.4411 -0.0500 0.059 Uiso 1 1 calc R U . . .
C30 C 0.8870(5) 0.4035(5) 0.0614(5) 0.0589(19) Uani 1 1 d . . . . .
H30 H 0.9605 0.4110 0.0628 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8510(5) 0.3743(5) 0.1258(4) 0.0524(17) Uani 1 1 d . . . . .
H31 H 0.9007 0.3627 0.1714 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7414(5) 0.3620(4) 0.1235(4) 0.0415(14) Uani 1 1 d . . . . .
C33 C 0.6975(5) 0.3321(4) 0.1902(4) 0.0375(13) Uani 1 1 d . . . . .
C34 C 0.7617(6) 0.3047(5) 0.2601(4) 0.0526(17) Uani 1 1 d . . . . .
H34 H 0.8366 0.3038 0.2657 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7152(8) 0.2792(5) 0.3202(4) 0.066(2) Uani 1 1 d . . . . .
H35 H 0.7576 0.2585 0.3660 0.080 Uiso 1 1 calc R U . . .
C36 C 0.6048(8) 0.2846(6) 0.3119(5) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.5720 0.2699 0.3531 0.085 Uiso 1 1 calc R U . . .
C37 C 0.5431(6) 0.3117(5) 0.2426(4) 0.0529(17) Uani 1 1 d . . . . .
H37 H 0.4683 0.3146 0.2373 0.064 Uiso 1 1 calc R U . . .


_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 2.066(4) . ?
Co1 O2 2.120(4) 3_665 ?
Co1 N1 2.121(5) . ?
Co1 N2 2.132(5) . ?
Co1 N3 2.143(5) . ?
Co1 N4 2.162(5) . ?
Co2 O7 1.892(5) . ?
Co2 O10 1.951(5) 2_545 ?
Co2 O5 2.025(5) 3_666 ?
Co2 O11 2.032(6) . ?
O1 C1 1.244(6) . ?
O2 C1 1.265(7) . ?
O2 Co1 2.120(4) 3_665 ?
O3 C8 1.215(7) . ?
O4 C8 1.313(8) . ?
O4 H4A 0.8200 . ?
O5 C9 1.232(8) . ?
O5 Co2 2.025(5) 3_666 ?
O6 C9 1.262(9) . ?
O7 C16 1.280(7) . ?
O8 C16 1.247(7) . ?
O9 C17 1.230(8) . ?
O10 C17 1.295(8) . ?
O10 Co2 1.951(5) 2 ?
O11 H11A 0.8200 . ?
O11 H11B 0.851(10) . ?
N1 C22 1.345(8) . ?
N1 C18 1.362(8) . ?
N2 C27 1.347(9) . ?
N2 C23 1.349(9) . ?
N3 C28 1.358(8) . ?
N3 C32 1.360(8) . ?
N4 C33 1.347(8) . ?
N4 C37 1.364(8) . ?
C1 C2 1.516(7) . ?
C2 C7 1.401(7) . ?
C2 C3 1.406(7) . ?
C3 C4 1.391(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(8) . ?
C4 C8 1.495(7) . ?
C5 C6 1.397(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.413(7) . ?
C6 C9 1.522(8) . ?
C7 C10 1.487(7) . ?
C10 C11 1.400(8) . ?
C10 C15 1.400(8) . ?
C11 C12 1.403(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(8) . ?
C12 C16 1.489(8) . ?
C13 C14 1.377(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.427(7) . ?
C14 C17 1.483(8) . ?
C15 H15 0.9300 . ?
C18 C19 1.393(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.491(10) . ?
C23 C24 1.383(10) . ?
C24 C25 1.412(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.352(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.356(13) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.382(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.466(9) . ?
C33 C34 1.393(9) . ?
C34 C35 1.362(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(11) . ?
C36 H36 0.9300 . ?
C37 H37 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 O2 95.08(16) . 3_665 ?
O1 Co1 N1 93.92(17) . . ?
O2 Co1 N1 87.78(17) 3_665 . ?
O1 Co1 N2 170.07(19) . . ?
O2 Co1 N2 81.79(18) 3_665 . ?
N1 Co1 N2 76.6(2) . . ?
O1 Co1 N3 89.82(17) . . ?
O2 Co1 N3 102.26(17) 3_665 . ?
N1 Co1 N3 168.94(19) . . ?
N2 Co1 N3 100.0(2) . . ?
O1 Co1 N4 92.13(19) . . ?
O2 Co1 N4 172.60(19) 3_665 . ?
N1 Co1 N4 93.4(2) . . ?
N2 Co1 N4 91.4(2) . . ?
N3 Co1 N4 76.1(2) . . ?
O7 Co2 O10 117.7(2) . 2_545 ?
O7 Co2 O5 108.3(3) . 3_666 ?
O10 Co2 O5 109.7(2) 2_545 3_666 ?
O7 Co2 O11 103.1(2) . . ?
O10 Co2 O11 117.3(2) 2_545 . ?
O5 Co2 O11 98.9(2) 3_666 . ?
C1 O1 Co1 134.4(3) . . ?
C1 O2 Co1 137.7(3) . 3_665 ?
C8 O4 H4A 109.5 . . ?
C9 O5 Co2 122.5(5) . 3_666 ?
C16 O7 Co2 124.0(4) . . ?
C17 O10 Co2 105.8(4) . 2 ?
Co2 O11 H11A 109.5 . . ?
Co2 O11 H11B 129(5) . . ?
H11A O11 H11B 112.4 . . ?
C22 N1 C18 118.8(5) . . ?
C22 N1 Co1 116.8(4) . . ?
C18 N1 Co1 124.1(4) . . ?
C27 N2 C23 118.4(6) . . ?
C27 N2 Co1 125.1(5) . . ?
C23 N2 Co1 116.0(4) . . ?
C28 N3 C32 119.3(5) . . ?
C28 N3 Co1 124.6(4) . . ?
C32 N3 Co1 115.9(4) . . ?
C33 N4 C37 118.9(6) . . ?
C33 N4 Co1 115.9(4) . . ?
C37 N4 Co1 125.2(5) . . ?
O1 C1 O2 125.6(5) . . ?
O1 C1 C2 118.6(5) . . ?
O2 C1 C2 115.8(4) . . ?
C7 C2 C3 119.7(5) . . ?
C7 C2 C1 121.5(4) . . ?
C3 C2 C1 118.7(4) . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 C8 120.6(5) . . ?
C3 C4 C8 120.0(5) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 C9 118.7(5) . . ?
C7 C6 C9 120.6(5) . . ?
C2 C7 C6 118.8(4) . . ?
C2 C7 C10 121.0(4) . . ?
C6 C7 C10 120.2(4) . . ?
O3 C8 O4 123.8(5) . . ?
O3 C8 C4 123.4(5) . . ?
O4 C8 C4 112.8(5) . . ?
O5 C9 O6 124.2(6) . . ?
O5 C9 C6 118.0(6) . . ?
O6 C9 C6 117.5(6) . . ?
C11 C10 C15 119.6(5) . . ?
C11 C10 C7 118.7(5) . . ?
C15 C10 C7 121.8(5) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 C16 122.0(5) . . ?
C11 C12 C16 118.6(5) . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 C17 120.2(5) . . ?
C15 C14 C17 119.5(5) . . ?
C10 C15 C14 119.3(5) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
O8 C16 O7 122.9(6) . . ?
O8 C16 C12 121.5(5) . . ?
O7 C16 C12 115.5(5) . . ?
O9 C17 O10 121.3(6) . . ?
O9 C17 C14 121.3(6) . . ?
O10 C17 C14 117.4(5) . . ?
N1 C18 C19 122.4(7) . . ?
N1 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 117.8(7) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.8(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
N1 C22 C21 120.6(6) . . ?
N1 C22 C23 114.8(5) . . ?
C21 C22 C23 124.6(6) . . ?
N2 C23 C24 121.9(7) . . ?
N2 C23 C22 115.2(6) . . ?
C24 C23 C22 122.9(7) . . ?
C23 C24 C25 117.9(9) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 119.2(8) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 120.0(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
N2 C27 C26 122.6(9) . . ?
N2 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
N3 C28 C29 121.7(6) . . ?
N3 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 119.6(6) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 118.3(6) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 120.9(7) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N3 C32 C31 120.2(6) . . ?
N3 C32 C33 116.1(5) . . ?
C31 C32 C33 123.7(6) . . ?
N4 C33 C34 120.6(6) . . ?
N4 C33 C32 115.8(5) . . ?
C34 C33 C32 123.6(6) . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 118.8(7) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 119.9(7) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N4 C37 C36 121.4(7) . . ?
N4 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?

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
O10 Co2 O7 C16 49.5(6) 2_545 . . . ?
O5 Co2 O7 C16 -75.6(6) 3_666 . . . ?
O11 Co2 O7 C16 -179.7(5) . . . . ?
Co1 O1 C1 O2 86.9(7) . . . . ?
Co1 O1 C1 C2 -95.0(6) . . . . ?
Co1 O2 C1 O1 3.6(9) 3_665 . . . ?
Co1 O2 C1 C2 -174.5(4) 3_665 . . . ?
O1 C1 C2 C7 -57.4(7) . . . . ?
O2 C1 C2 C7 120.8(6) . . . . ?
O1 C1 C2 C3 119.1(5) . . . . ?
O2 C1 C2 C3 -62.6(7) . . . . ?
C7 C2 C3 C4 2.6(8) . . . . ?
C1 C2 C3 C4 -174.0(5) . . . . ?
C2 C3 C4 C5 -4.7(8) . . . . ?
C2 C3 C4 C8 174.4(5) . . . . ?
C3 C4 C5 C6 1.9(9) . . . . ?
C8 C4 C5 C6 -177.2(6) . . . . ?
C4 C5 C6 C7 3.1(9) . . . . ?
C4 C5 C6 C9 -171.3(6) . . . . ?
C3 C2 C7 C6 2.3(8) . . . . ?
C1 C2 C7 C6 178.8(5) . . . . ?
C3 C2 C7 C10 -177.5(5) . . . . ?
C1 C2 C7 C10 -1.0(8) . . . . ?
C5 C6 C7 C2 -5.1(8) . . . . ?
C9 C6 C7 C2 169.1(5) . . . . ?
C5 C6 C7 C10 174.7(5) . . . . ?
C9 C6 C7 C10 -11.1(8) . . . . ?
C5 C4 C8 O3 -173.4(7) . . . . ?
C3 C4 C8 O3 7.6(10) . . . . ?
C5 C4 C8 O4 7.3(8) . . . . ?
C3 C4 C8 O4 -171.8(6) . . . . ?
Co2 O5 C9 O6 4.7(10) 3_666 . . . ?
Co2 O5 C9 C6 179.0(4) 3_666 . . . ?
C5 C6 C9 O5 -34.4(9) . . . . ?
C7 C6 C9 O5 151.3(6) . . . . ?
C5 C6 C9 O6 140.2(6) . . . . ?
C7 C6 C9 O6 -34.1(9) . . . . ?
C2 C7 C10 C11 119.3(6) . . . . ?
C6 C7 C10 C11 -60.5(7) . . . . ?
C2 C7 C10 C15 -59.8(7) . . . . ?
C6 C7 C10 C15 120.4(6) . . . . ?
C15 C10 C11 C12 -2.2(8) . . . . ?
C7 C10 C11 C12 178.7(5) . . . . ?
C10 C11 C12 C13 1.0(8) . . . . ?
C10 C11 C12 C16 178.6(5) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C16 C12 C13 C14 -177.5(5) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C12 C13 C14 C17 -177.9(6) . . . . ?
C11 C10 C15 C14 2.3(8) . . . . ?
C7 C10 C15 C14 -178.6(5) . . . . ?
C13 C14 C15 C10 -1.3(9) . . . . ?
C17 C14 C15 C10 176.7(5) . . . . ?
Co2 O7 C16 O8 9.5(9) . . . . ?
Co2 O7 C16 C12 -172.1(4) . . . . ?
C13 C12 C16 O8 -3.3(9) . . . . ?
C11 C12 C16 O8 179.2(6) . . . . ?
C13 C12 C16 O7 178.3(6) . . . . ?
C11 C12 C16 O7 0.8(8) . . . . ?
Co2 O10 C17 O9 -0.9(8) 2 . . . ?
Co2 O10 C17 C14 177.6(5) 2 . . . ?
C13 C14 C17 O9 6.3(10) . . . . ?
C15 C14 C17 O9 -171.8(7) . . . . ?
C13 C14 C17 O10 -172.3(6) . . . . ?
C15 C14 C17 O10 9.7(9) . . . . ?
C22 N1 C18 C19 0.3(9) . . . . ?
Co1 N1 C18 C19 -173.8(5) . . . . ?
N1 C18 C19 C20 0.5(10) . . . . ?
C18 C19 C20 C21 -1.5(11) . . . . ?
C19 C20 C21 C22 1.6(12) . . . . ?
C18 N1 C22 C21 -0.3(9) . . . . ?
Co1 N1 C22 C21 174.3(5) . . . . ?
C18 N1 C22 C23 -179.5(5) . . . . ?
Co1 N1 C22 C23 -4.9(6) . . . . ?
C20 C21 C22 N1 -0.7(10) . . . . ?
C20 C21 C22 C23 178.5(7) . . . . ?
C27 N2 C23 C24 -0.1(9) . . . . ?
Co1 N2 C23 C24 171.9(5) . . . . ?
C27 N2 C23 C22 179.6(6) . . . . ?
Co1 N2 C23 C22 -8.4(7) . . . . ?
N1 C22 C23 N2 8.8(8) . . . . ?
C21 C22 C23 N2 -170.4(6) . . . . ?
N1 C22 C23 C24 -171.5(6) . . . . ?
C21 C22 C23 C24 9.3(10) . . . . ?
N2 C23 C24 C25 -1.8(10) . . . . ?
C22 C23 C24 C25 178.6(7) . . . . ?
C23 C24 C25 C26 1.6(12) . . . . ?
C24 C25 C26 C27 0.4(14) . . . . ?
C23 N2 C27 C26 2.2(11) . . . . ?
Co1 N2 C27 C26 -169.0(6) . . . . ?
C25 C26 C27 N2 -2.4(14) . . . . ?
C32 N3 C28 C29 -0.5(10) . . . . ?
Co1 N3 C28 C29 173.2(5) . . . . ?
N3 C28 C29 C30 -0.5(12) . . . . ?
C28 C29 C30 C31 0.3(12) . . . . ?
C29 C30 C31 C32 0.9(12) . . . . ?
C28 N3 C32 C31 1.6(9) . . . . ?
Co1 N3 C32 C31 -172.6(5) . . . . ?
C28 N3 C32 C33 179.2(6) . . . . ?
Co1 N3 C32 C33 4.9(7) . . . . ?
C30 C31 C32 N3 -1.8(11) . . . . ?
C30 C31 C32 C33 -179.2(7) . . . . ?
C37 N4 C33 C34 1.6(10) . . . . ?
Co1 N4 C33 C34 -177.4(5) . . . . ?
C37 N4 C33 C32 -176.6(6) . . . . ?
Co1 N4 C33 C32 4.3(7) . . . . ?
N3 C32 C33 N4 -6.2(8) . . . . ?
C31 C32 C33 N4 171.3(6) . . . . ?
N3 C32 C33 C34 175.7(6) . . . . ?
C31 C32 C33 C34 -6.9(10) . . . . ?
N4 C33 C34 C35 0.6(11) . . . . ?
C32 C33 C34 C35 178.7(7) . . . . ?
C33 C34 C35 C36 -2.9(12) . . . . ?
C34 C35 C36 C37 2.9(13) . . . . ?
C33 N4 C37 C36 -1.6(11) . . . . ?
Co1 N4 C37 C36 177.4(6) . . . . ?
C35 C36 C37 N4 -0.7(13) . . . . ?

_refine_diff_density_max         0.903
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.111


# start Validation Reply Form
_vrf_PLAT111_Compound-3          
;
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry .... 100 PerFi
RESPONSE: All porphyrin molecules point in the same direction
with their pyridyl groups, and thus the crystal structure
cannot be centrosymmetric.
;
_vrf_PLAT112_Compound-3          
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... c
RESPONSE: All porphyrin molecules point in the same direction
with their pyridyl groups, and thus the crystal structure
cannot be centrosymmetric.
;
_vrf_PLAT113_Compound-3          
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Spacegroup . C2/c
RESPONSE: All porphyrin molecules point in the same direction
with their pyridyl groups, and thus the crystal structure
cannot be centrosymmetric.
;
_vrf_PLAT431_Compound-3          
;
PROBLEM: Short Inter HL..A Contact I29 ...N17 .. 3.03 Ang.
RESPONSE: These contacts represent specific inter-porphyrin
attractive interactions.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Z
_database_code_depnum_ccdc_archive 'CCDC 1061723'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-13 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            'C30 H26 Co N2 O12'
_chemical_formula_weight         665.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.887(5)
_cell_length_b                   13.014(6)
_cell_length_c                   25.860(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.819(5)
_cell_angle_gamma                90
_cell_volume                     2947(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7593
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            23939
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.804
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5318
_reflns_number_gt                4694
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1022P)²+2.7677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5318
_refine_ls_number_parameters     406
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1821
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      15.755
_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_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
O1W O 2.0185(4) 0.4194(3) 0.39499(12) 0.0670(10) Uani 1 1 d D U . . .
H2W H 2.0055 0.3709 0.4164 0.101 Uiso 1 1 d DR U . . .
H1W H 2.0344 0.4764 0.4110 0.101 Uiso 1 1 d DR U . . .
O2W O 1.7759(6) 0.4896(4) 0.35226(19) 0.1143(18) Uani 1 1 d D U . . .
H3W H 1.7961 0.4803 0.3879 0.171 Uiso 1 1 d DR U . . .
H4W H 1.8692 0.5134 0.3457 0.171 Uiso 1 1 d DR U . . .
Co1 Co 0.77555(4) 0.80647(3) -0.04782(2) 0.02548(19) Uani 1 1 d . . . . .
O1 O 0.5701(3) 0.78705(19) -0.08739(10) 0.0338(5) Uani 1 1 d . . . . .
O2 O 0.5910(3) 0.6230(2) -0.11217(11) 0.0453(7) Uani 1 1 d . . . . .
O3 O 0.2745(4) 0.6414(3) -0.30487(12) 0.0715(11) Uani 1 1 d . . . . .
O4 O 0.0325(4) 0.6892(3) -0.30831(11) 0.0544(8) Uani 1 1 d . . . . .
H4A H 0.0178 0.6552 -0.3354 0.082 Uiso 1 1 calc DR U . . .
O5 O -0.1439(3) 0.8523(3) -0.16136(11) 0.0632(10) Uani 1 1 d . . . . .
O6 O -0.0553(3) 0.7759(2) -0.08497(9) 0.0360(6) Uani 1 1 d . . . . .
O7 O 0.2209(3) 1.07191(19) -0.00205(9) 0.0403(6) Uani 1 1 d . . . . .
O8 O 0.2524(3) 1.0139(2) 0.07791(10) 0.0433(6) Uani 1 1 d . . . . .
O9 O 0.4066(5) 0.6418(2) 0.11303(11) 0.0642(9) Uani 1 1 d . . . . .
O10 O 0.3612(4) 0.5340(2) 0.04511(11) 0.0571(8) Uani 1 1 d . . . . .
H10A H 0.3769 0.4905 0.0683 0.086 Uiso 1 1 calc R U . . .
N1 N 0.8202(3) 0.7005(2) 0.01183(12) 0.0347(7) Uani 1 1 d . . . . .
N2 N 1.5679(4) 0.5620(3) 0.31852(13) 0.0476(8) Uani 1 1 d . . . . .
H2A H 1.6514 0.5793 0.3386 0.057 Uiso 1 1 calc DR U . . .
C1 C 0.5196(4) 0.7045(2) -0.11131(12) 0.0268(7) Uani 1 1 d . U . . .
C2 C 0.3593(4) 0.7145(2) -0.14254(12) 0.0250(6) Uani 1 1 d . U . . .
C3 C 0.3374(4) 0.6901(2) -0.19617(13) 0.0294(7) Uani 1 1 d . U . . .
H3 H 0.4172 0.6622 -0.2106 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1974(4) 0.7075(3) -0.22762(13) 0.0299(7) Uani 1 1 d . U . . .
C5 C 0.0788(4) 0.7505(3) -0.20546(12) 0.0296(7) Uani 1 1 d . U . . .
H5 H -0.0134 0.7662 -0.2269 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0968(3) 0.7703(2) -0.15195(12) 0.0259(6) Uani 1 1 d . U . . .
C7 C 0.2393(3) 0.7528(2) -0.11964(12) 0.0247(6) Uani 1 1 d . U . . .
C8 C 0.1737(5) 0.6761(3) -0.28431(15) 0.0418(9) Uani 1 1 d . U . . .
C9 C -0.0456(4) 0.8037(3) -0.13134(13) 0.0313(7) Uani 1 1 d . U . . .
C10 C 0.2635(3) 0.7729(3) -0.06187(12) 0.0255(6) Uani 1 1 d . U . . .
C11 C 0.2470(4) 0.8720(3) -0.04321(12) 0.0274(7) Uani 1 1 d . U . . .
H11 H 0.2220 0.9256 -0.0669 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2676(4) 0.8917(2) 0.01074(12) 0.0282(7) Uani 1 1 d . U . . .
C13 C 0.3080(4) 0.8108(3) 0.04616(13) 0.0339(8) Uani 1 1 d . U . . .
H13 H 0.3216 0.8230 0.0821 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3277(4) 0.7120(3) 0.02755(13) 0.0326(7) Uani 1 1 d . U . . .
C15 C 0.3046(4) 0.6929(2) -0.02648(13) 0.0293(7) Uani 1 1 d . U . . .
H15 H 0.3167 0.6267 -0.0388 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2464(4) 0.9976(3) 0.03034(12) 0.0294(7) Uani 1 1 d . U . . .
C17 C 0.3692(5) 0.6269(3) 0.06654(15) 0.0430(9) Uani 1 1 d . U . . .
C18 C 0.7429(6) 0.7012(4) 0.0519(2) 0.0651(14) Uani 1 1 d . U . . .
H18 H 0.6616 0.7466 0.0509 0.078 Uiso 1 1 calc R U . . .
C19 C 0.7794(7) 0.6371(5) 0.0945(2) 0.0769(16) Uani 1 1 d . U . . .
H19 H 0.7199 0.6382 0.1208 0.092 Uiso 1 1 calc R U . . .
C20 C 0.9019(5) 0.5717(4) 0.09890(18) 0.0535(11) Uani 1 1 d . U . . .
C21 C 0.9823(7) 0.5753(5) 0.0582(2) 0.0730(15) Uani 1 1 d . U . . .
H21 H 1.0677 0.5335 0.0594 0.088 Uiso 1 1 calc R U . . .
C22 C 0.9403(5) 0.6386(4) 0.0159(2) 0.0596(12) Uani 1 1 d . U . . .
H22 H 0.9980 0.6381 -0.0109 0.072 Uiso 1 1 calc R U . . .
C24 C 1.1014(6) 0.5365(4) 0.17771(19) 0.0604(12) Uani 1 1 d . U . . .
H24A H 1.1754 0.5463 0.1546 0.072 Uiso 1 1 calc R U . . .
H24B H 1.0857 0.6026 0.1932 0.072 Uiso 1 1 calc R U . . .
C25 C 1.1679(8) 0.4658(5) 0.2201(3) 0.0877(18) Uani 1 1 d . U . . .
H25A H 1.1919 0.4015 0.2044 0.105 Uiso 1 1 calc R U . . .
H25B H 1.0910 0.4514 0.2416 0.105 Uiso 1 1 calc R U . . .
C26 C 1.3086(6) 0.5034(4) 0.25515(19) 0.0592(12) Uani 1 1 d . U . . .
C27 C 1.3254(6) 0.4947(4) 0.3090(2) 0.0623(12) Uani 1 1 d . U . . .
H27 H 1.2459 0.4681 0.3241 0.075 Uiso 1 1 calc R U . . .
C28 C 1.4564(5) 0.5243(4) 0.34013(18) 0.0549(11) Uani 1 1 d . U . . .
H28 H 1.4673 0.5181 0.3764 0.066 Uiso 1 1 calc R U . . .
C29 C 1.5578(5) 0.5747(4) 0.26745(18) 0.0549(11) Uani 1 1 d . U . . .
H29 H 1.6384 0.6036 0.2538 0.066 Uiso 1 1 calc R U . . .
C30 C 1.4274(6) 0.5449(4) 0.23460(19) 0.0635(12) Uani 1 1 d . U . . .
H30 H 1.4196 0.5529 0.1985 0.076 Uiso 1 1 calc R U . . .
C44 C 0.9520(7) 0.5030(5) 0.1448(2) 0.0760(16) Uani 1 1 d . U . . .
H44A H 0.9632 0.4336 0.1323 0.091 Uiso 1 1 calc R U . . .
H44B H 0.8735 0.5018 0.1667 0.091 Uiso 1 1 calc R U . . .


_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
O1W H2W 0.8608 . ?
O1W H1W 0.8498 . ?
O2W H3W 0.9172 . ?
O2W H4W 0.9270 . ?
Co1 O1 1.952(2) . ?
Co1 O6 1.958(2) 1_655 ?
Co1 O7 2.039(3) 3_675 ?
Co1 N1 2.056(3) . ?
O1 C1 1.282(4) . ?
O2 C1 1.238(4) . ?
O3 C8 1.205(5) . ?
O4 C8 1.313(5) . ?
O4 H4A 0.8200 . ?
O5 C9 1.238(4) . ?
O6 C9 1.269(4) . ?
O6 Co1 1.958(2) 1_455 ?
O7 C16 1.274(4) . ?
O7 Co1 2.039(3) 3_675 ?
O8 C16 1.241(4) . ?
O9 C17 1.207(5) . ?
O10 C17 1.327(5) . ?
O10 H10A 0.8200 . ?
N1 C22 1.327(6) . ?
N1 C18 1.336(6) . ?
N2 C28 1.313(6) . ?
N2 C29 1.319(6) . ?
N2 H2A 0.8600 . ?
C1 C2 1.518(4) . ?
C2 C7 1.397(4) . ?
C2 C3 1.403(5) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(5) . ?
C4 C8 1.502(5) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.411(4) . ?
C6 C9 1.518(5) . ?
C7 C10 1.495(4) . ?
C10 C11 1.393(5) . ?
C10 C15 1.394(5) . ?
C11 C12 1.400(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(5) . ?
C12 C16 1.491(5) . ?
C13 C14 1.395(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(5) . ?
C14 C17 1.500(5) . ?
C15 H15 0.9300 . ?
C18 C19 1.376(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(8) . ?
C20 C44 1.492(6) . ?
C21 C22 1.369(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C24 C25 1.476(7) . ?
C24 C44 1.514(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.495(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C30 1.371(7) . ?
C26 C27 1.380(7) . ?
C27 C28 1.353(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.370(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

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
H2W O1W H1W 110.8 . . ?
H3W O2W H4W 101.6 . . ?
O1 Co1 O6 116.40(11) . 1_655 ?
O1 Co1 O7 110.13(11) . 3_675 ?
O6 Co1 O7 122.53(11) 1_655 3_675 ?
O1 Co1 N1 110.50(11) . . ?
O6 Co1 N1 99.55(12) 1_655 . ?
O7 Co1 N1 93.77(12) 3_675 . ?
C1 O1 Co1 125.5(2) . . ?
C8 O4 H4A 109.5 . . ?
C9 O6 Co1 126.0(2) . 1_455 ?
C16 O7 Co1 101.0(2) . 3_675 ?
C17 O10 H10A 109.5 . . ?
C22 N1 C18 117.0(4) . . ?
C22 N1 Co1 121.1(3) . . ?
C18 N1 Co1 121.2(3) . . ?
C28 N2 C29 123.0(4) . . ?
C28 N2 H2A 118.5 . . ?
C29 N2 H2A 118.5 . . ?
O2 C1 O1 126.0(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 113.8(3) . . ?
C7 C2 C3 120.8(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 117.7(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 C8 119.4(3) . . ?
C5 C4 C8 121.2(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 C9 116.2(3) . . ?
C7 C6 C9 123.8(3) . . ?
C2 C7 C6 118.6(3) . . ?
C2 C7 C10 119.7(3) . . ?
C6 C7 C10 121.7(3) . . ?
O3 C8 O4 124.3(4) . . ?
O3 C8 C4 122.8(4) . . ?
O4 C8 C4 112.9(3) . . ?
O5 C9 O6 125.7(3) . . ?
O5 C9 C6 117.8(3) . . ?
O6 C9 C6 116.4(3) . . ?
C11 C10 C15 119.7(3) . . ?
C11 C10 C7 120.1(3) . . ?
C15 C10 C7 120.2(3) . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 C16 120.4(3) . . ?
C13 C12 C16 120.3(3) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 C17 118.6(3) . . ?
C15 C14 C17 121.2(3) . . ?
C10 C15 C14 120.0(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
O8 C16 O7 119.7(3) . . ?
O8 C16 C12 120.6(3) . . ?
O7 C16 C12 119.8(3) . . ?
O9 C17 O10 123.3(4) . . ?
O9 C17 C14 123.1(4) . . ?
O10 C17 C14 113.7(3) . . ?
N1 C18 C19 122.3(5) . . ?
N1 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 115.2(4) . . ?
C21 C20 C44 120.5(5) . . ?
C19 C20 C44 124.3(5) . . ?
C20 C21 C22 121.8(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
N1 C22 C21 122.4(5) . . ?
N1 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C25 C24 C44 116.1(4) . . ?
C25 C24 H24A 108.3 . . ?
C44 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C44 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 C26 115.7(5) . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
C30 C26 C27 117.8(4) . . ?
C30 C26 C25 120.9(5) . . ?
C27 C26 C25 121.3(5) . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N2 C28 C27 119.2(4) . . ?
N2 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
N2 C29 C30 119.5(5) . . ?
N2 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C26 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C26 C30 H30 120.1 . . ?
C20 C44 C24 112.9(4) . . ?
C20 C44 H44A 109.0 . . ?
C24 C44 H44A 109.0 . . ?
C20 C44 H44B 109.0 . . ?
C24 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 2.0(5) . . . . ?
Co1 O1 C1 C2 -175.3(2) . . . . ?
O2 C1 C2 C7 130.9(3) . . . . ?
O1 C1 C2 C7 -51.7(4) . . . . ?
O2 C1 C2 C3 -53.1(4) . . . . ?
O1 C1 C2 C3 124.3(3) . . . . ?
C7 C2 C3 C4 2.5(5) . . . . ?
C1 C2 C3 C4 -173.6(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C8 -177.0(3) . . . . ?
C3 C4 C5 C6 -3.9(5) . . . . ?
C8 C4 C5 C6 173.7(3) . . . . ?
C4 C5 C6 C7 4.0(5) . . . . ?
C4 C5 C6 C9 -172.2(3) . . . . ?
C3 C2 C7 C6 -2.4(5) . . . . ?
C1 C2 C7 C6 173.5(3) . . . . ?
C3 C2 C7 C10 176.7(3) . . . . ?
C1 C2 C7 C10 -7.3(4) . . . . ?
C5 C6 C7 C2 -0.8(5) . . . . ?
C9 C6 C7 C2 175.0(3) . . . . ?
C5 C6 C7 C10 -179.9(3) . . . . ?
C9 C6 C7 C10 -4.1(5) . . . . ?
C3 C4 C8 O3 -4.4(6) . . . . ?
C5 C4 C8 O3 178.0(4) . . . . ?
C3 C4 C8 O4 174.7(3) . . . . ?
C5 C4 C8 O4 -2.9(5) . . . . ?
Co1 O6 C9 O5 -2.2(5) 1_455 . . . ?
Co1 O6 C9 C6 -179.7(2) 1_455 . . . ?
C5 C6 C9 O5 -30.3(5) . . . . ?
C7 C6 C9 O5 153.7(4) . . . . ?
C5 C6 C9 O6 147.4(3) . . . . ?
C7 C6 C9 O6 -28.6(5) . . . . ?
C2 C7 C10 C11 118.8(3) . . . . ?
C6 C7 C10 C11 -62.2(4) . . . . ?
C2 C7 C10 C15 -60.4(4) . . . . ?
C6 C7 C10 C15 118.7(3) . . . . ?
C15 C10 C11 C12 -1.6(5) . . . . ?
C7 C10 C11 C12 179.3(3) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C10 C11 C12 C16 -178.7(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C16 C12 C13 C14 -180.0(3) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C12 C13 C14 C17 -179.3(3) . . . . ?
C11 C10 C15 C14 0.6(5) . . . . ?
C7 C10 C15 C14 179.8(3) . . . . ?
C13 C14 C15 C10 0.8(5) . . . . ?
C17 C14 C15 C10 178.9(3) . . . . ?
Co1 O7 C16 O8 5.8(4) 3_675 . . . ?
Co1 O7 C16 C12 -174.6(2) 3_675 . . . ?
C11 C12 C16 O8 174.2(3) . . . . ?
C13 C12 C16 O8 -5.7(5) . . . . ?
C11 C12 C16 O7 -5.4(5) . . . . ?
C13 C12 C16 O7 174.8(3) . . . . ?
C13 C14 C17 O9 -10.4(6) . . . . ?
C15 C14 C17 O9 171.5(4) . . . . ?
C13 C14 C17 O10 169.7(4) . . . . ?
C15 C14 C17 O10 -8.4(5) . . . . ?
C22 N1 C18 C19 -3.4(8) . . . . ?
Co1 N1 C18 C19 -174.2(5) . . . . ?
N1 C18 C19 C20 2.6(10) . . . . ?
C18 C19 C20 C21 -0.2(9) . . . . ?
C18 C19 C20 C44 177.6(6) . . . . ?
C19 C20 C21 C22 -1.2(8) . . . . ?
C44 C20 C21 C22 -179.1(5) . . . . ?
C18 N1 C22 C21 1.9(8) . . . . ?
Co1 N1 C22 C21 172.7(4) . . . . ?
C20 C21 C22 N1 0.4(9) . . . . ?
C44 C24 C25 C26 -175.2(6) . . . . ?
C24 C25 C26 C30 -47.8(9) . . . . ?
C24 C25 C26 C27 134.2(6) . . . . ?
C30 C26 C27 C28 -1.3(8) . . . . ?
C25 C26 C27 C28 176.7(6) . . . . ?
C29 N2 C28 C27 1.5(7) . . . . ?
C26 C27 C28 N2 0.2(8) . . . . ?
C28 N2 C29 C30 -1.9(7) . . . . ?
N2 C29 C30 C26 0.7(8) . . . . ?
C27 C26 C30 C29 0.9(8) . . . . ?
C25 C26 C30 C29 -177.2(6) . . . . ?
C21 C20 C44 C24 68.0(7) . . . . ?
C19 C20 C44 C24 -109.7(6) . . . . ?
C25 C24 C44 C20 -173.0(6) . . . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_Z
_database_code_depnum_ccdc_archive 'CCDC 1061724'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-13 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            'C29 H20 Co3 N2 O12 S'
_chemical_formula_weight         797.32

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.835(4)
_cell_length_b                   19.624(6)
_cell_length_c                   14.327(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.519(3)
_cell_angle_gamma                90
_cell_volume                     3327.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9243
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.603
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29724
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6199
_reflns_number_gt                5805
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0591P)²+4.1200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6199
_refine_ls_number_parameters     457
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.003
_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
C28 C -0.0483(7) 0.0919(5) 0.8105(6) 0.0650(19) Uani 0.761(16) 1 d D U P A 1
H28A H -0.1186 0.0704 0.7911 0.078 Uiso 0.761(16) 1 calc R U P A 1
H28B H -0.0522 0.1397 0.7938 0.078 Uiso 0.761(16) 1 calc R U P A 1
C29 C -0.0338(10) 0.0850(8) 0.9154(6) 0.115(4) Uani 0.761(16) 1 d D U P A 1
H29A H 0.0441 0.0760 0.9300 0.173 Uiso 0.761(16) 1 calc R U P A 1
H29B H -0.0795 0.0480 0.9374 0.173 Uiso 0.761(16) 1 calc R U P A 1
H29C H -0.0567 0.1265 0.9451 0.173 Uiso 0.761(16) 1 calc R U P A 1
O12 O 0.0451(6) 0.0601(5) 0.7630(10) 0.0386(13) Uani 0.761(16) 1 d D U P A 1
H12 H 0.0359 0.0154 0.7430 0.046 Uiso 0.761(16) 1 calc R U P A 1
C28' C -0.028(3) 0.0907(15) 0.843(2) 0.062(3) Uani 0.239(16) 1 d D U P A 2
H28C H -0.1040 0.1010 0.8221 0.075 Uiso 0.239(16) 1 calc R U P A 2
H28D H 0.0045 0.1316 0.8704 0.075 Uiso 0.239(16) 1 calc R U P A 2
C29' C -0.031(3) 0.034(2) 0.916(2) 0.100(5) Uani 0.239(16) 1 d D U P A 2
H29D H -0.0752 -0.0035 0.8932 0.150 Uiso 0.239(16) 1 calc R U P A 2
H29E H -0.0638 0.0509 0.9728 0.150 Uiso 0.239(16) 1 calc R U P A 2
H29F H 0.0447 0.0185 0.9294 0.150 Uiso 0.239(16) 1 calc R U P A 2
O12' O 0.040(2) 0.068(2) 0.766(4) 0.052(3) Uani 0.239(16) 1 d D U P A 2
H12' H 0.0108 0.0343 0.7267 0.062 Uiso 0.239(16) 1 calc R U P A 2
Co1 Co 0.07818(3) 0.24272(2) 0.60807(3) 0.02205(13) Uani 1 1 d . . . . .
Co2 Co 0.26323(3) 0.13825(2) 0.50668(2) 0.02000(12) Uani 1 1 d . U . . .
Co3 Co 0.20479(3) 0.10910(2) 0.73504(2) 0.01846(12) Uani 1 1 d D . . . .
O1 O 0.14046(19) 0.14860(12) 0.60843(15) 0.0243(5) Uani 1 1 d . . . . .
H1A H 0.095(4) 0.129(2) 0.598(3) 0.036 Uiso 1 1 d . U . . .
O2 O 0.2436(2) 0.23891(12) 0.46517(16) 0.0313(5) Uani 1 1 d . U . . .
O3 O 0.0739(2) 0.28610(14) 0.48154(15) 0.0357(6) Uani 1 1 d . . . . .
O4 O -0.1389(2) 0.34904(19) 0.21222(18) 0.0544(9) Uani 1 1 d . . . . .
O5 O -0.0813(2) 0.34443(16) 0.06649(16) 0.0423(6) Uani 1 1 d . . . . .
O6 O 0.4277(2) 0.24019(14) 0.16288(19) 0.0399(6) Uani 1 1 d . . . . .
O7 O 0.3900(2) 0.32636(17) 0.0701(2) 0.0509(8) Uani 1 1 d . . . . .
O8 O 0.2511(3) 0.53442(13) -0.02268(18) 0.0545(9) Uani 1 1 d . . . . .
O9 O 0.2544(2) 0.51511(13) -0.17453(16) 0.0394(6) Uani 1 1 d . . . . .
O10 O 0.1555(2) 0.19796(11) -0.19086(15) 0.0334(5) Uani 1 1 d . . . . .
O11 O 0.1709(2) 0.28547(12) -0.29091(14) 0.0300(5) Uani 1 1 d . . . . .
N1 N 0.3268(2) 0.10808(14) 0.37593(18) 0.0283(6) Uani 1 1 d . . . . .
N2 N 0.2688(2) 0.06848(14) -0.13527(18) 0.0286(6) Uani 1 1 d . . . . .
C1 C 0.1573(3) 0.26858(16) 0.4321(2) 0.0233(6) Uani 1 1 d . . . . .
C2 C 0.1541(3) 0.28395(15) 0.32927(19) 0.0213(6) Uani 1 1 d . . . . .
C3 C 0.0550(3) 0.30542(15) 0.2865(2) 0.0233(6) Uani 1 1 d . . . . .
H3 H -0.0099 0.3105 0.3220 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0507(2) 0.31969(15) 0.19034(19) 0.0206(6) Uani 1 1 d . . . . .
C5 C 0.1493(2) 0.31451(14) 0.13683(19) 0.0189(6) Uani 1 1 d . . . . .
C6 C 0.2492(2) 0.29153(15) 0.1811(2) 0.0216(6) Uani 1 1 d . . . . .
C7 C 0.2499(3) 0.27527(16) 0.2757(2) 0.0225(6) Uani 1 1 d . . . . .
H7 H 0.3156 0.2584 0.3033 0.027 Uiso 1 1 calc R U . . .
C8 C -0.0652(2) 0.33985(15) 0.1529(2) 0.0216(6) Uani 1 1 d . . . . .
C9 C 0.3618(3) 0.28612(18) 0.1324(2) 0.0281(7) Uani 1 1 d . . . . .
C10 C 0.1564(2) 0.33520(15) 0.03574(19) 0.0199(6) Uani 1 1 d . . . . .
C11 C 0.1825(3) 0.40322(15) 0.0163(2) 0.0216(6) Uani 1 1 d . . . . .
H11 H 0.1834 0.4350 0.0644 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2073(2) 0.42394(15) -0.0742(2) 0.0212(6) Uani 1 1 d . . . . .
C13 C 0.2020(3) 0.37705(15) -0.1468(2) 0.0225(6) Uani 1 1 d . . . . .
H13 H 0.2174 0.3909 -0.2075 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1737(3) 0.30934(15) -0.12888(19) 0.0219(6) Uani 1 1 d . . . . .
C15 C 0.1520(3) 0.28857(15) -0.0369(2) 0.0223(6) Uani 1 1 d . . . . .
H15 H 0.1345 0.2433 -0.0247 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2394(3) 0.49697(16) -0.0930(2) 0.0243(6) Uani 1 1 d . . . . .
C17 C 0.1667(3) 0.25985(15) -0.2085(2) 0.0240(6) Uani 1 1 d . . . . .
C18 C 0.2589(3) 0.10571(19) 0.3010(2) 0.0356(8) Uani 1 1 d . . . . .
H18 H 0.1931 0.1316 0.3013 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2816(3) 0.0668(2) 0.2234(2) 0.0400(9) Uani 1 1 d . . . . .
H19 H 0.2308 0.0655 0.1735 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3806(3) 0.02971(18) 0.2205(2) 0.0307(7) Uani 1 1 d . . . . .
C21 C 0.4536(3) 0.0330(2) 0.2965(2) 0.0394(9) Uani 1 1 d . . . . .
H21 H 0.5217 0.0094 0.2967 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4227(3) 0.0723(2) 0.3723(2) 0.0399(9) Uani 1 1 d . . . . .
H22 H 0.4714 0.0740 0.4236 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3555(3) 0.01281(19) 0.0300(2) 0.0342(8) Uani 1 1 d . . . . .
C24 C 0.3601(3) 0.08305(19) 0.0135(2) 0.0350(8) Uani 1 1 d . . . . .
H24 H 0.3926 0.1123 0.0572 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3154(3) 0.10788(17) -0.0687(2) 0.0314(7) Uani 1 1 d . . . . .
H25 H 0.3176 0.1547 -0.0787 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2677(3) 0.00091(18) -0.1192(2) 0.0361(8) Uani 1 1 d . . . . .
H26 H 0.2371 -0.0274 -0.1649 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3094(4) -0.02867(19) -0.0386(2) 0.0402(9) Uani 1 1 d . . . . .
H27 H 0.3067 -0.0757 -0.0306 0.048 Uiso 1 1 calc R U . . .
S1 S 0.41508(10) -0.02699(5) 0.12964(6) 0.0464(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C28 O12 1.445(8) . ?
C28 C29 1.517(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O12 Co3 2.161(3) . ?
O12 H12 0.9300 . ?
C28' O12' 1.448(12) . ?
C28' C29' 1.530(10) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
O12' Co3 2.160(9) . ?
O12' H12' 0.9300 . ?
Co1 O6 1.981(2) 4_566 ?
Co1 O1 1.989(2) . ?
Co1 O11 1.994(2) 1_556 ?
Co1 O3 2.003(2) . ?
Co2 O5 2.051(3) 4_666 ?
Co2 O8 2.058(3) 2_545 ?
Co2 O2 2.075(2) . ?
Co2 O1 2.078(2) . ?
Co2 N1 2.110(3) . ?
Co3 O4 2.053(3) 4_666 ?
Co3 O9 2.096(2) 2_545 ?
Co3 O1 2.109(2) . ?
Co3 O10 2.126(2) 1_556 ?
Co3 N2 2.153(3) 1_556 ?
O1 H1A 0.68(5) . ?
O2 C1 1.264(4) . ?
O3 C1 1.267(4) . ?
O4 C8 1.236(4) . ?
O4 Co3 2.053(3) 4_565 ?
O5 C8 1.254(4) . ?
O5 Co2 2.051(2) 4_565 ?
O6 C9 1.267(4) . ?
O6 Co1 1.981(2) 4_665 ?
O7 C9 1.240(4) . ?
O8 C16 1.253(4) . ?
O8 Co2 2.057(3) 2 ?
O9 C16 1.236(4) . ?
O9 Co3 2.096(2) 2 ?
O10 C17 1.248(4) . ?
O10 Co3 2.126(2) 1_554 ?
O11 C17 1.285(4) . ?
O11 Co1 1.994(2) 1_554 ?
N1 C18 1.336(5) . ?
N1 C22 1.336(5) . ?
N2 C25 1.343(4) . ?
N2 C26 1.346(5) . ?
N2 Co3 2.153(3) 1_554 ?
C1 C2 1.505(4) . ?
C2 C3 1.384(4) . ?
C2 C7 1.386(4) . ?
C3 C4 1.406(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(4) . ?
C4 C8 1.521(4) . ?
C5 C6 1.410(4) . ?
C5 C10 1.507(4) . ?
C6 C7 1.393(4) . ?
C6 C9 1.514(4) . ?
C7 H7 0.9300 . ?
C10 C15 1.387(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.392(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(4) . ?
C12 C16 1.508(4) . ?
C13 C14 1.395(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(4) . ?
C14 C17 1.500(4) . ?
C15 H15 0.9300 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(5) . ?
C20 S1 1.763(3) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C27 1.385(5) . ?
C23 C24 1.400(5) . ?
C23 S1 1.768(4) . ?
C24 C25 1.376(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9300 . ?
C27 H27 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
O12 C28 C29 110.4(10) . . ?
O12 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
O12 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 O12 Co3 124.8(6) . . ?
C28 O12 H12 117.6 . . ?
Co3 O12 H12 117.6 . . ?
O12' C28' C29' 109(3) . . ?
O12' C28' H28C 109.9 . . ?
C29' C28' H28C 109.9 . . ?
O12' C28' H28D 109.9 . . ?
C29' C28' H28D 109.9 . . ?
H28C C28' H28D 108.3 . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28' O12' Co3 123(2) . . ?
C28' O12' H12' 118.3 . . ?
Co3 O12' H12' 118.3 . . ?
O6 Co1 O1 119.38(10) 4_566 . ?
O6 Co1 O11 97.57(11) 4_566 1_556 ?
O1 Co1 O11 100.80(10) . 1_556 ?
O6 Co1 O3 105.76(11) 4_566 . ?
O1 Co1 O3 113.79(10) . . ?
O11 Co1 O3 119.16(11) 1_556 . ?
O5 Co2 O8 101.09(14) 4_666 2_545 ?
O5 Co2 O2 93.42(11) 4_666 . ?
O8 Co2 O2 164.86(12) 2_545 . ?
O5 Co2 O1 108.72(9) 4_666 . ?
O8 Co2 O1 87.68(11) 2_545 . ?
O2 Co2 O1 91.77(9) . . ?
O5 Co2 N1 95.28(10) 4_666 . ?
O8 Co2 N1 81.46(11) 2_545 . ?
O2 Co2 N1 93.01(10) . . ?
O1 Co2 N1 155.18(10) . . ?
O4 Co3 O9 94.29(13) 4_666 2_545 ?
O4 Co3 O1 91.99(11) 4_666 . ?
O9 Co3 O1 92.88(9) 2_545 . ?
O4 Co3 O10 90.17(12) 4_666 1_556 ?
O9 Co3 O10 173.49(10) 2_545 1_556 ?
O1 Co3 O10 91.70(9) . 1_556 ?
O4 Co3 N2 88.58(11) 4_666 1_556 ?
O9 Co3 N2 87.17(10) 2_545 1_556 ?
O1 Co3 N2 179.43(10) . 1_556 ?
O10 Co3 N2 88.21(10) 1_556 1_556 ?
O4 Co3 O12' 177.1(10) 4_666 . ?
O9 Co3 O12' 88.2(9) 2_545 . ?
O1 Co3 O12' 89.5(17) . . ?
O10 Co3 O12' 87.2(9) 1_556 . ?
N2 Co3 O12' 90.0(17) 1_556 . ?
O4 Co3 O12 176.7(4) 4_666 . ?
O9 Co3 O12 83.7(2) 2_545 . ?
O1 Co3 O12 90.8(4) . . ?
O10 Co3 O12 91.6(2) 1_556 . ?
N2 Co3 O12 88.7(4) 1_556 . ?
Co1 O1 Co2 110.52(10) . . ?
Co1 O1 Co3 118.33(11) . . ?
Co2 O1 Co3 108.56(10) . . ?
Co1 O1 H1A 104(4) . . ?
Co2 O1 H1A 110(4) . . ?
Co3 O1 H1A 105(4) . . ?
C1 O2 Co2 129.3(2) . . ?
C1 O3 Co1 112.2(2) . . ?
C8 O4 Co3 144.1(2) . 4_565 ?
C8 O5 Co2 123.5(2) . 4_565 ?
C9 O6 Co1 107.2(2) . 4_665 ?
C16 O8 Co2 131.4(2) . 2 ?
C16 O9 Co3 132.8(2) . 2 ?
C17 O10 Co3 131.8(2) . 1_554 ?
C17 O11 Co1 118.5(2) . 1_554 ?
C18 N1 C22 117.1(3) . . ?
C18 N1 Co2 120.5(2) . . ?
C22 N1 Co2 119.4(2) . . ?
C25 N2 C26 116.7(3) . . ?
C25 N2 Co3 122.6(2) . 1_554 ?
C26 N2 Co3 120.6(2) . 1_554 ?
O2 C1 O3 123.1(3) . . ?
O2 C1 C2 118.2(3) . . ?
O3 C1 C2 118.7(3) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 120.3(3) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 C8 125.3(3) . . ?
C3 C4 C8 115.0(3) . . ?
C4 C5 C6 118.3(3) . . ?
C4 C5 C10 123.9(3) . . ?
C6 C5 C10 117.7(2) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 C9 115.7(3) . . ?
C5 C6 C9 123.6(3) . . ?
C2 C7 C6 120.9(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O4 C8 O5 124.5(3) . . ?
O4 C8 C4 115.8(3) . . ?
O5 C8 C4 119.7(3) . . ?
O7 C9 O6 122.2(3) . . ?
O7 C9 C6 122.1(3) . . ?
O6 C9 C6 115.7(3) . . ?
C15 C10 C11 119.1(3) . . ?
C15 C10 C5 122.8(3) . . ?
C11 C10 C5 117.6(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 C16 120.4(3) . . ?
C11 C12 C16 119.9(3) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 C17 119.2(3) . . ?
C15 C14 C17 121.1(3) . . ?
C10 C15 C14 120.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O9 C16 O8 125.1(3) . . ?
O9 C16 C12 118.8(3) . . ?
O8 C16 C12 116.1(3) . . ?
O10 C17 O11 124.9(3) . . ?
O10 C17 C14 118.8(3) . . ?
O11 C17 C14 116.3(3) . . ?
N1 C18 C19 123.2(3) . . ?
N1 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 118.3(3) . . ?
C19 C20 S1 123.9(3) . . ?
C21 C20 S1 117.6(3) . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
N1 C22 C21 123.6(3) . . ?
N1 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C27 C23 C24 118.4(3) . . ?
C27 C23 S1 117.7(3) . . ?
C24 C23 S1 123.7(3) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N2 C25 C24 123.8(3) . . ?
N2 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
N2 C26 C27 123.7(3) . . ?
N2 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C26 C27 C23 118.8(3) . . ?
C26 C27 H27 120.6 . . ?
C23 C27 H27 120.6 . . ?
C20 S1 C23 102.94(16) . . ?

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
C29 C28 O12 Co3 -85.0(14) . . . . ?
C29' C28' O12' Co3 -109(4) . . . . ?
Co2 O2 C1 O3 75.5(4) . . . . ?
Co2 O2 C1 C2 -104.8(3) . . . . ?
Co1 O3 C1 O2 -13.5(4) . . . . ?
Co1 O3 C1 C2 166.8(2) . . . . ?
O2 C1 C2 C3 168.8(3) . . . . ?
O3 C1 C2 C3 -11.4(5) . . . . ?
O2 C1 C2 C7 -9.7(5) . . . . ?
O3 C1 C2 C7 170.0(3) . . . . ?
C7 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C2 C3 C4 C5 -2.3(5) . . . . ?
C2 C3 C4 C8 177.5(3) . . . . ?
C3 C4 C5 C6 3.2(4) . . . . ?
C8 C4 C5 C6 -176.6(3) . . . . ?
C3 C4 C5 C10 -173.8(3) . . . . ?
C8 C4 C5 C10 6.4(5) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C10 C5 C6 C7 176.4(3) . . . . ?
C4 C5 C6 C9 -177.7(3) . . . . ?
C10 C5 C6 C9 -0.5(4) . . . . ?
C3 C2 C7 C6 3.7(5) . . . . ?
C1 C2 C7 C6 -177.8(3) . . . . ?
C5 C6 C7 C2 -2.7(5) . . . . ?
C9 C6 C7 C2 174.4(3) . . . . ?
Co3 O4 C8 O5 -18.2(7) 4_565 . . . ?
Co3 O4 C8 C4 163.7(4) 4_565 . . . ?
Co2 O5 C8 O4 -4.4(5) 4_565 . . . ?
Co2 O5 C8 C4 173.7(2) 4_565 . . . ?
C5 C4 C8 O4 -172.2(3) . . . . ?
C3 C4 C8 O4 8.0(4) . . . . ?
C5 C4 C8 O5 9.6(5) . . . . ?
C3 C4 C8 O5 -170.2(3) . . . . ?
Co1 O6 C9 O7 8.8(4) 4_665 . . . ?
Co1 O6 C9 C6 -167.6(2) 4_665 . . . ?
C7 C6 C9 O7 -143.9(3) . . . . ?
C5 C6 C9 O7 33.1(5) . . . . ?
C7 C6 C9 O6 32.5(4) . . . . ?
C5 C6 C9 O6 -150.5(3) . . . . ?
C4 C5 C10 C15 -100.6(4) . . . . ?
C6 C5 C10 C15 82.3(4) . . . . ?
C4 C5 C10 C11 87.4(4) . . . . ?
C6 C5 C10 C11 -89.6(3) . . . . ?
C15 C10 C11 C12 -2.0(4) . . . . ?
C5 C10 C11 C12 170.2(3) . . . . ?
C10 C11 C12 C13 2.4(4) . . . . ?
C10 C11 C12 C16 -177.7(3) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C16 C12 C13 C14 179.1(3) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C12 C13 C14 C17 179.0(3) . . . . ?
C11 C10 C15 C14 0.2(4) . . . . ?
C5 C10 C15 C14 -171.6(3) . . . . ?
C13 C14 C15 C10 1.2(5) . . . . ?
C17 C14 C15 C10 -178.6(3) . . . . ?
Co3 O9 C16 O8 -3.3(6) 2 . . . ?
Co3 O9 C16 C12 178.4(2) 2 . . . ?
Co2 O8 C16 O9 26.8(6) 2 . . . ?
Co2 O8 C16 C12 -154.7(3) 2 . . . ?
C13 C12 C16 O9 4.2(5) . . . . ?
C11 C12 C16 O9 -175.7(3) . . . . ?
C13 C12 C16 O8 -174.3(3) . . . . ?
C11 C12 C16 O8 5.8(5) . . . . ?
Co3 O10 C17 O11 29.2(5) 1_554 . . . ?
Co3 O10 C17 C14 -151.9(2) 1_554 . . . ?
Co1 O11 C17 O10 34.5(4) 1_554 . . . ?
Co1 O11 C17 C14 -144.3(2) 1_554 . . . ?
C13 C14 C17 O10 171.0(3) . . . . ?
C15 C14 C17 O10 -9.2(5) . . . . ?
C13 C14 C17 O11 -10.0(4) . . . . ?
C15 C14 C17 O11 169.7(3) . . . . ?
C22 N1 C18 C19 2.4(6) . . . . ?
Co2 N1 C18 C19 -158.0(3) . . . . ?
N1 C18 C19 C20 -2.1(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C18 C19 C20 S1 175.0(3) . . . . ?
C19 C20 C21 C22 1.2(6) . . . . ?
S1 C20 C21 C22 -174.0(3) . . . . ?
C18 N1 C22 C21 -0.9(6) . . . . ?
Co2 N1 C22 C21 159.6(3) . . . . ?
C20 C21 C22 N1 -0.8(6) . . . . ?
C27 C23 C24 C25 2.1(6) . . . . ?
S1 C23 C24 C25 176.9(3) . . . . ?
C26 N2 C25 C24 -0.6(5) . . . . ?
Co3 N2 C25 C24 -177.9(3) 1_554 . . . ?
C23 C24 C25 N2 -1.1(6) . . . . ?
C25 N2 C26 C27 1.2(6) . . . . ?
Co3 N2 C26 C27 178.6(3) 1_554 . . . ?
N2 C26 C27 C23 -0.1(6) . . . . ?
C24 C23 C27 C26 -1.5(6) . . . . ?
S1 C23 C27 C26 -176.7(3) . . . . ?
C19 C20 S1 C23 34.6(4) . . . . ?
C21 C20 S1 C23 -150.5(3) . . . . ?
C27 C23 S1 C20 -144.1(3) . . . . ?
C24 C23 S1 C20 41.0(4) . . . . ?

_refine_diff_density_max         0.905
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.108


# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 249 57 ' '
2 0.500 0.500 1.000 249 57 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT111_Compound-3          
;
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry .... 100 PerFi
RESPONSE: All porphyrin molecules point in the same direction
with their pyridyl groups, and thus the crystal structure
cannot be centrosymmetric.
;
_vrf_PLAT112_Compound-3          
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... c
RESPONSE: All porphyrin molecules point in the same direction
with their pyridyl groups, and thus the crystal structure
cannot be centrosymmetric.
;
_vrf_PLAT113_Compound-3          
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Spacegroup . C2/c
RESPONSE: All porphyrin molecules point in the same direction
with their pyridyl groups, and thus the crystal structure
cannot be centrosymmetric.
;
_vrf_PLAT431_Compound-3          
;
PROBLEM: Short Inter HL..A Contact I29 ...N17 .. 3.03 Ang.
RESPONSE: These contacts represent specific inter-porphyrin
attractive interactions.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Z
_database_code_depnum_ccdc_archive 'CCDC 1061725'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-13 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            'C35 H29 Co2 N6 O14'
_chemical_formula_weight         875.50

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.553(4)
_cell_length_b                   12.789(6)
_cell_length_c                   14.443(6)
_cell_angle_alpha                112.206(6)
_cell_angle_beta                 90.401(5)
_cell_angle_gamma                94.839(2)
_cell_volume                     1796.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4862
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.003
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            16406
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6665
_reflns_number_gt                5826
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0753P)²+3.6111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6665
_refine_ls_number_parameters     532
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_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 0.26373(4) 0.42354(3) 0.22962(3) 0.01641(14) Uani 1 1 d . . . . .
Co2 Co -0.18213(4) 0.27114(4) 0.67833(3) 0.02046(15) Uani 1 1 d . . . . .
O1 O 0.2989(3) 0.3987(2) 0.35820(18) 0.0285(6) Uani 1 1 d . . . . .
O2 O 0.3607(3) 0.5676(2) 0.47621(18) 0.0300(6) Uani 1 1 d . . . . .
O3 O 0.2327(5) 0.0594(3) 0.4393(3) 0.0775(15) Uani 1 1 d . . . . .
O4 O 0.2686(4) 0.0779(3) 0.5944(3) 0.0652(11) Uani 1 1 d . . . . .
O5 O 0.5441(2) 0.5944(2) 0.8129(2) 0.0251(5) Uani 1 1 d . . . . .
O6 O 0.4940(3) 0.4191(2) 0.8079(2) 0.0345(7) Uani 1 1 d . . . . .
O7 O 0.2451(3) 0.7012(2) 1.17203(18) 0.0262(6) Uani 1 1 d . . . . .
O8 O 0.1248(4) 0.8102(3) 1.1262(2) 0.0502(9) Uani 1 1 d . . . . .
O9 O -0.0334(2) 0.3896(2) 0.75333(19) 0.0261(6) Uani 1 1 d . . . . .
O10 O -0.0691(2) 0.5577(2) 0.74731(19) 0.0244(5) Uani 1 1 d . . . . .
O11 O 0.2346(3) 0.4647(2) 0.10309(19) 0.0282(6) Uani 1 1 d D . . . .
H11A H 0.2711 0.4221 0.0557 0.042 Uiso 1 1 calc DR U . . .
H11B H 0.259(4) 0.5341(7) 0.117(3) 0.042 Uiso 1 1 d D U . . .
O12 O 0.3129(2) 0.6063(2) 0.31175(18) 0.0198(5) Uani 1 1 d D . . . .
H12A H 0.337(3) 0.602(4) 0.3660(17) 0.030 Uiso 1 1 d D U . . .
H12B H 0.376(2) 0.612(4) 0.278(2) 0.030 Uiso 1 1 d D U . . .
O13 O -0.0788(3) 0.1375(2) 0.6780(2) 0.0381(7) Uani 1 1 d D . . . .
H13A H -0.0782 0.1351 0.7340 0.057 Uiso 1 1 calc DR U . . .
H13B H -0.120(5) 0.078(3) 0.6351(13) 0.057 Uiso 1 1 d D U . . .
O14 O -0.3359(3) 0.1466(2) 0.6061(2) 0.0383(7) Uani 1 1 d D . . . .
H14A H -0.3963 0.1565 0.6429 0.057 Uiso 1 1 calc DR U . . .
H14B H -0.304(4) 0.085(2) 0.596(4) 0.057 Uiso 1 1 d D U . . .
N1 N 0.2220(3) 0.2476(2) 0.1556(2) 0.0232(6) Uani 1 1 d . . . . .
N2 N 0.1793(3) 0.0842(2) 0.0281(2) 0.0233(6) Uani 1 1 d . . . . .
N3 N 0.1010(3) -0.2092(3) -0.3755(2) 0.0260(7) Uani 1 1 d . . . . .
N4 N 0.1214(3) -0.2685(3) -0.5389(2) 0.0260(7) Uani 1 1 d . . . . .
N5 N 0.5273(3) 0.1135(3) 0.2103(2) 0.0290(7) Uani 1 1 d . . . . .
N6 N 0.5597(4) 0.2461(3) 0.3570(3) 0.0337(8) Uani 1 1 d D . . . .
H6A H 0.581(5) 0.310(2) 0.403(3) 0.051 Uiso 1 1 d D U . . .
C1 C 0.3204(3) 0.4646(3) 0.4478(3) 0.0214(7) Uani 1 1 d . . . . .
C2 C 0.2944(3) 0.4125(3) 0.5241(2) 0.0200(7) Uani 1 1 d . . . . .
C3 C 0.2805(4) 0.2958(3) 0.4945(3) 0.0249(8) Uani 1 1 d . . . . .
H3 H 0.2890 0.2503 0.4276 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2544(4) 0.2457(3) 0.5628(3) 0.0294(8) Uani 1 1 d . . . . .
C5 C 0.2369(4) 0.3144(3) 0.6624(3) 0.0267(8) Uani 1 1 d . . . . .
H5 H 0.2177 0.2814 0.7086 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2481(3) 0.4318(3) 0.6929(2) 0.0189(7) Uani 1 1 d . . . . .
C7 C 0.2782(3) 0.4806(3) 0.6237(2) 0.0197(7) Uani 1 1 d . . . . .
H7 H 0.2876 0.5592 0.6441 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2487(5) 0.1174(4) 0.5301(3) 0.0454(12) Uani 1 1 d . . . . .
C9 C 0.2336(3) 0.5086(3) 0.8001(2) 0.0165(6) Uani 1 1 d . . . . .
C10 C 0.3417(3) 0.5531(3) 0.8655(3) 0.0189(7) Uani 1 1 d . . . . .
C11 C 0.3297(3) 0.6248(3) 0.9647(3) 0.0218(7) Uani 1 1 d . . . . .
H11 H 0.4011 0.6500 1.0082 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2121(3) 0.6584(3) 0.9987(2) 0.0193(7) Uani 1 1 d . . . . .
C13 C 0.1055(3) 0.6210(3) 0.9336(2) 0.0211(7) Uani 1 1 d . . . . .
H13 H 0.0274 0.6478 0.9551 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1157(3) 0.5432(3) 0.8357(2) 0.0179(7) Uani 1 1 d . . . . .
C15 C 0.4702(3) 0.5193(3) 0.8262(3) 0.0211(7) Uani 1 1 d . . . . .
C16 C 0.1939(4) 0.7307(3) 1.1078(3) 0.0230(7) Uani 1 1 d . . . . .
C17 C -0.0057(3) 0.4932(3) 0.7730(2) 0.0190(7) Uani 1 1 d . . . . .
C18 C 0.2040(4) 0.1978(3) 0.0577(3) 0.0298(8) Uani 1 1 d . . . . .
H18 H 0.2079 0.2362 0.0143 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2070(4) 0.1622(3) 0.1908(3) 0.0277(8) Uani 1 1 d . . . . .
H19 H 0.2137 0.1718 0.2578 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1808(4) 0.0608(3) 0.1129(3) 0.0294(8) Uani 1 1 d . . . . .
H20 H 0.1668 -0.0102 0.1168 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1575(4) 0.0075(3) -0.0738(3) 0.0242(8) Uani 1 1 d . . . . .
C22 C 0.1551(6) 0.0501(4) -0.1480(3) 0.0516(14) Uani 1 1 d . . . . .
H22 H 0.1683 0.1280 -0.1311 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1332(6) -0.0210(4) -0.2473(3) 0.0469(13) Uani 1 1 d . . . . .
H23 H 0.1288 0.0088 -0.2967 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1181(4) -0.1368(3) -0.2722(3) 0.0253(8) Uani 1 1 d . . . . .
C25 C 0.1189(4) -0.1800(3) -0.1984(3) 0.0316(9) Uani 1 1 d . . . . .
H25 H 0.1059 -0.2580 -0.2154 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1390(4) -0.1081(3) -0.0985(3) 0.0296(8) Uani 1 1 d . . . . .
H26 H 0.1401 -0.1377 -0.0488 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1453(4) -0.1830(3) -0.4528(3) 0.0287(8) Uani 1 1 d . . . . .
H27 H 0.1871 -0.1133 -0.4458 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0449(4) -0.3191(3) -0.4161(3) 0.0327(9) Uani 1 1 d . . . . .
H28 H 0.0059 -0.3608 -0.3818 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0580(4) -0.3536(3) -0.5157(3) 0.0344(9) Uani 1 1 d . . . . .
H29 H 0.0285 -0.4248 -0.5622 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5060(5) 0.1172(4) 0.0429(3) 0.0410(11) Uani 1 1 d . . . . .
H30 H 0.5096 0.1959 0.0713 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5125(4) 0.0555(3) 0.1033(3) 0.0270(8) Uani 1 1 d . . . . .
C32 C 0.5060(5) -0.0605(3) 0.0607(3) 0.0408(11) Uani 1 1 d . . . . .
H32 H 0.5095 -0.1019 0.1013 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5297(6) 0.0633(4) 0.2791(4) 0.0522(13) Uani 1 1 d . . . . .
H33 H 0.5191 -0.0142 0.2653 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5499(5) 0.1464(4) 0.3702(3) 0.0454(11) Uani 1 1 d . . . . .
H34 H 0.5560 0.1372 0.4309 0.054 Uiso 1 1 calc R U . . .
C35 C 0.5455(4) 0.2254(3) 0.2604(3) 0.0356(9) Uani 1 1 d . . . . .
H35 H 0.5479 0.2798 0.2321 0.043 Uiso 1 1 calc R U . . .


_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 2.036(3) . ?
Co1 N1 2.100(3) . ?
Co1 O10 2.103(3) 2_566 ?
Co1 O11 2.112(3) . ?
Co1 O5 2.129(3) 2_666 ?
Co1 O12 2.198(3) . ?
Co2 O9 2.066(3) . ?
Co2 O13 2.103(3) . ?
Co2 N4 2.106(3) 2 ?
Co2 O14 2.131(3) . ?
Co2 O12 2.140(2) 2_566 ?
Co2 O7 2.172(3) 2_567 ?
O1 C1 1.256(4) . ?
O2 C1 1.257(4) . ?
O3 C8 1.240(6) . ?
O4 C8 1.238(6) . ?
O5 C15 1.258(4) . ?
O5 Co1 2.129(3) 2_666 ?
O6 C15 1.254(4) . ?
O7 C16 1.259(4) . ?
O7 Co2 2.172(3) 2_567 ?
O8 C16 1.249(5) . ?
O9 C17 1.253(4) . ?
O10 C17 1.260(4) . ?
O10 Co1 2.103(3) 2_566 ?
O11 H11A 0.8200 . ?
O11 H11B 0.850(10) . ?
O12 Co2 2.140(2) 2_566 ?
O12 H12A 0.845(10) . ?
O12 H12B 0.844(10) . ?
O13 H13A 0.8200 . ?
O13 H13B 0.856(10) . ?
O14 H14A 0.8200 . ?
O14 H14B 0.846(10) . ?
N1 C18 1.318(5) . ?
N1 C19 1.367(5) . ?
N2 C18 1.352(5) . ?
N2 C20 1.367(5) . ?
N2 C21 1.431(4) . ?
N3 C27 1.357(5) . ?
N3 C28 1.380(5) . ?
N3 C24 1.428(4) . ?
N4 C27 1.314(5) . ?
N4 C29 1.379(5) . ?
N4 Co2 2.106(3) 2 ?
N5 C35 1.333(5) . ?
N5 C33 1.374(6) . ?
N5 C31 1.440(5) . ?
N6 C35 1.323(5) . ?
N6 C34 1.354(6) . ?
N6 H6A 0.849(10) . ?
C1 C2 1.504(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.393(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(5) . ?
C4 C8 1.522(6) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(5) . ?
C6 C9 1.505(4) . ?
C7 H7 0.9300 . ?
C9 C14 1.392(5) . ?
C9 C10 1.410(5) . ?
C10 C11 1.393(5) . ?
C10 C15 1.506(5) . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(5) . ?
C12 C16 1.519(5) . ?
C13 C14 1.399(5) . ?
C13 H13 0.9300 . ?
C14 C17 1.509(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.361(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.374(6) . ?
C21 C26 1.379(5) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(5) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.347(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.384(6) . ?
C30 C32 1.394(6) 2_655 ?
C30 H30 0.9300 . ?
C31 C32 1.370(6) . ?
C32 C30 1.394(6) 2_655 ?
C32 H32 0.9300 . ?
C33 C34 1.344(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 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 N1 88.86(11) . . ?
O1 Co1 O10 95.16(11) . 2_566 ?
N1 Co1 O10 90.08(11) . 2_566 ?
O1 Co1 O11 174.77(10) . . ?
N1 Co1 O11 96.27(11) . . ?
O10 Co1 O11 85.86(10) 2_566 . ?
O1 Co1 O5 92.53(11) . 2_666 ?
N1 Co1 O5 89.29(11) . 2_666 ?
O10 Co1 O5 172.27(10) 2_566 2_666 ?
O11 Co1 O5 86.54(10) . 2_666 ?
O1 Co1 O12 88.91(10) . . ?
N1 Co1 O12 177.48(10) . . ?
O10 Co1 O12 91.28(9) 2_566 . ?
O11 Co1 O12 85.94(10) . . ?
O5 Co1 O12 89.64(9) 2_666 . ?
O9 Co2 O13 91.34(12) . . ?
O9 Co2 N4 91.58(12) . 2 ?
O13 Co2 N4 95.51(12) . 2 ?
O9 Co2 O14 177.59(11) . . ?
O13 Co2 O14 87.43(13) . . ?
N4 Co2 O14 90.60(12) 2 . ?
O9 Co2 O12 94.98(10) . 2_566 ?
O13 Co2 O12 170.22(11) . 2_566 ?
N4 Co2 O12 91.78(11) 2 2_566 ?
O14 Co2 O12 85.97(11) . 2_566 ?
O9 Co2 O7 83.97(11) . 2_567 ?
O13 Co2 O7 91.07(11) . 2_567 ?
N4 Co2 O7 172.15(11) 2 2_567 ?
O14 Co2 O7 93.98(11) . 2_567 ?
O12 Co2 O7 82.20(9) 2_566 2_567 ?
C1 O1 Co1 133.4(2) . . ?
C15 O5 Co1 125.2(2) . 2_666 ?
C16 O7 Co2 127.3(2) . 2_567 ?
C17 O9 Co2 135.6(2) . . ?
C17 O10 Co1 125.3(2) . 2_566 ?
Co1 O11 H11A 109.5 . . ?
Co1 O11 H11B 110(3) . . ?
H11A O11 H11B 112.3 . . ?
Co2 O12 Co1 122.13(11) 2_566 . ?
Co2 O12 H12A 117(3) 2_566 . ?
Co1 O12 H12A 97(3) . . ?
Co2 O12 H12B 112(3) 2_566 . ?
Co1 O12 H12B 96(3) . . ?
H12A O12 H12B 110.9(17) . . ?
Co2 O13 H13A 109.5 . . ?
Co2 O13 H13B 104(3) . . ?
H13A O13 H13B 111.3 . . ?
Co2 O14 H14A 109.5 . . ?
Co2 O14 H14B 103(4) . . ?
H14A O14 H14B 113.5 . . ?
C18 N1 C19 105.5(3) . . ?
C18 N1 Co1 122.9(2) . . ?
C19 N1 Co1 131.6(2) . . ?
C18 N2 C20 106.6(3) . . ?
C18 N2 C21 124.5(3) . . ?
C20 N2 C21 128.9(3) . . ?
C27 N3 C28 106.8(3) . . ?
C27 N3 C24 125.2(3) . . ?
C28 N3 C24 127.9(3) . . ?
C27 N4 C29 105.3(3) . . ?
C27 N4 Co2 125.1(3) . 2 ?
C29 N4 Co2 129.5(2) . 2 ?
C35 N5 C33 107.5(3) . . ?
C35 N5 C31 126.3(3) . . ?
C33 N5 C31 126.1(3) . . ?
C35 N6 C34 109.0(4) . . ?
C35 N6 H6A 126(4) . . ?
C34 N6 H6A 124(4) . . ?
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 115.4(3) . . ?
O2 C1 C2 119.7(3) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.6(3) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 C8 120.1(3) . . ?
C5 C4 C8 120.7(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 C9 122.0(3) . . ?
C7 C6 C9 118.5(3) . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O4 C8 O3 124.0(4) . . ?
O4 C8 C4 118.2(4) . . ?
O3 C8 C4 117.6(4) . . ?
C14 C9 C10 118.3(3) . . ?
C14 C9 C6 121.5(3) . . ?
C10 C9 C6 120.1(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 C15 120.8(3) . . ?
C9 C10 C15 118.5(3) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 C16 121.7(3) . . ?
C13 C12 C16 118.4(3) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.6(3) . . ?
C9 C14 C17 121.5(3) . . ?
C13 C14 C17 117.8(3) . . ?
O6 C15 O5 125.4(3) . . ?
O6 C15 C10 118.0(3) . . ?
O5 C15 C10 116.6(3) . . ?
O8 C16 O7 125.6(3) . . ?
O8 C16 C12 117.7(3) . . ?
O7 C16 C12 116.6(3) . . ?
O9 C17 O10 126.9(3) . . ?
O9 C17 C14 114.8(3) . . ?
O10 C17 C14 118.3(3) . . ?
N1 C18 N2 111.7(3) . . ?
N1 C18 H18 124.1 . . ?
N2 C18 H18 124.1 . . ?
C20 C19 N1 109.8(3) . . ?
C20 C19 H19 125.1 . . ?
N1 C19 H19 125.1 . . ?
C19 C20 N2 106.4(3) . . ?
C19 C20 H20 126.8 . . ?
N2 C20 H20 126.8 . . ?
C22 C21 C26 119.7(3) . . ?
C22 C21 N2 119.2(3) . . ?
C26 C21 N2 121.1(3) . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 N3 121.5(3) . . ?
C23 C24 N3 118.4(3) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.4(3) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N4 C27 N3 111.5(3) . . ?
N4 C27 H27 124.3 . . ?
N3 C27 H27 124.3 . . ?
C29 C28 N3 105.9(3) . . ?
C29 C28 H28 127.1 . . ?
N3 C28 H28 127.1 . . ?
C28 C29 N4 110.5(3) . . ?
C28 C29 H29 124.8 . . ?
N4 C29 H29 124.8 . . ?
C31 C30 C32 119.5(4) . 2_655 ?
C31 C30 H30 120.2 . . ?
C32 C30 H30 120.2 2_655 . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 N5 120.4(4) . . ?
C30 C31 N5 119.9(3) . . ?
C31 C32 C30 120.7(4) . 2_655 ?
C31 C32 H32 119.6 . . ?
C30 C32 H32 119.6 2_655 . ?
C34 C33 N5 107.6(4) . . ?
C34 C33 H33 126.2 . . ?
N5 C33 H33 126.2 . . ?
C33 C34 N6 107.2(4) . . ?
C33 C34 H34 126.4 . . ?
N6 C34 H34 126.4 . . ?
N6 C35 N5 108.7(4) . . ?
N6 C35 H35 125.6 . . ?
N5 C35 H35 125.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -21.5(6) . . . . ?
Co1 O1 C1 C2 158.4(3) . . . . ?
O1 C1 C2 C3 15.9(5) . . . . ?
O2 C1 C2 C3 -164.2(3) . . . . ?
O1 C1 C2 C7 -161.1(3) . . . . ?
O2 C1 C2 C7 18.7(5) . . . . ?
C7 C2 C3 C4 -1.8(6) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C2 C3 C4 C8 -175.7(4) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C8 C4 C5 C6 177.0(4) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C4 C5 C6 C9 -178.3(4) . . . . ?
C5 C6 C7 C2 1.3(5) . . . . ?
C9 C6 C7 C2 179.0(3) . . . . ?
C3 C2 C7 C6 -0.1(5) . . . . ?
C1 C2 C7 C6 176.9(3) . . . . ?
C3 C4 C8 O4 155.7(5) . . . . ?
C5 C4 C8 O4 -22.4(7) . . . . ?
C3 C4 C8 O3 -19.6(7) . . . . ?
C5 C4 C8 O3 162.2(5) . . . . ?
C5 C6 C9 C14 -90.0(4) . . . . ?
C7 C6 C9 C14 92.4(4) . . . . ?
C5 C6 C9 C10 94.0(4) . . . . ?
C7 C6 C9 C10 -83.6(4) . . . . ?
C14 C9 C10 C11 3.6(5) . . . . ?
C6 C9 C10 C11 179.7(3) . . . . ?
C14 C9 C10 C15 -177.8(3) . . . . ?
C6 C9 C10 C15 -1.7(5) . . . . ?
C9 C10 C11 C12 -3.8(5) . . . . ?
C15 C10 C11 C12 177.6(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C16 176.3(3) . . . . ?
C11 C12 C13 C14 4.5(5) . . . . ?
C16 C12 C13 C14 -172.2(3) . . . . ?
C10 C9 C14 C13 0.6(5) . . . . ?
C6 C9 C14 C13 -175.4(3) . . . . ?
C10 C9 C14 C17 -175.5(3) . . . . ?
C6 C9 C14 C17 8.4(5) . . . . ?
C12 C13 C14 C9 -4.7(5) . . . . ?
C12 C13 C14 C17 171.6(3) . . . . ?
Co1 O5 C15 O6 -6.7(5) 2_666 . . . ?
Co1 O5 C15 C10 174.5(2) 2_666 . . . ?
C11 C10 C15 O6 108.3(4) . . . . ?
C9 C10 C15 O6 -70.3(4) . . . . ?
C11 C10 C15 O5 -72.9(4) . . . . ?
C9 C10 C15 O5 108.5(4) . . . . ?
Co2 O7 C16 O8 24.5(6) 2_567 . . . ?
Co2 O7 C16 C12 -151.6(2) 2_567 . . . ?
C11 C12 C16 O8 137.5(4) . . . . ?
C13 C12 C16 O8 -45.8(5) . . . . ?
C11 C12 C16 O7 -46.0(5) . . . . ?
C13 C12 C16 O7 130.6(4) . . . . ?
Co2 O9 C17 O10 -1.3(6) . . . . ?
Co2 O9 C17 C14 177.6(2) . . . . ?
Co1 O10 C17 O9 51.7(5) 2_566 . . . ?
Co1 O10 C17 C14 -127.1(3) 2_566 . . . ?
C9 C14 C17 O9 64.7(4) . . . . ?
C13 C14 C17 O9 -111.5(4) . . . . ?
C9 C14 C17 O10 -116.3(4) . . . . ?
C13 C14 C17 O10 67.5(4) . . . . ?
C19 N1 C18 N2 -0.6(5) . . . . ?
Co1 N1 C18 N2 179.7(2) . . . . ?
C20 N2 C18 N1 0.5(5) . . . . ?
C21 N2 C18 N1 -179.1(3) . . . . ?
C18 N1 C19 C20 0.5(5) . . . . ?
Co1 N1 C19 C20 -179.8(3) . . . . ?
N1 C19 C20 N2 -0.2(5) . . . . ?
C18 N2 C20 C19 -0.2(5) . . . . ?
C21 N2 C20 C19 179.3(4) . . . . ?
C18 N2 C21 C22 -3.2(6) . . . . ?
C20 N2 C21 C22 177.4(4) . . . . ?
C18 N2 C21 C26 176.7(4) . . . . ?
C20 N2 C21 C26 -2.7(6) . . . . ?
C26 C21 C22 C23 0.6(8) . . . . ?
N2 C21 C22 C23 -179.4(5) . . . . ?
C21 C22 C23 C24 -2.3(9) . . . . ?
C22 C23 C24 C25 3.0(8) . . . . ?
C22 C23 C24 N3 -177.4(5) . . . . ?
C27 N3 C24 C25 -153.3(4) . . . . ?
C28 N3 C24 C25 22.6(6) . . . . ?
C27 N3 C24 C23 27.1(6) . . . . ?
C28 N3 C24 C23 -157.0(5) . . . . ?
C23 C24 C25 C26 -2.1(7) . . . . ?
N3 C24 C25 C26 178.3(4) . . . . ?
C22 C21 C26 C25 0.3(7) . . . . ?
N2 C21 C26 C25 -179.6(4) . . . . ?
C24 C25 C26 C21 0.4(7) . . . . ?
C29 N4 C27 N3 0.4(5) . . . . ?
Co2 N4 C27 N3 -175.9(3) 2 . . . ?
C28 N3 C27 N4 -0.2(5) . . . . ?
C24 N3 C27 N4 176.3(3) . . . . ?
C27 N3 C28 C29 0.0(5) . . . . ?
C24 N3 C28 C29 -176.5(4) . . . . ?
N3 C28 C29 N4 0.2(5) . . . . ?
C27 N4 C29 C28 -0.4(5) . . . . ?
Co2 N4 C29 C28 175.7(3) 2 . . . ?
C32 C30 C31 C32 -0.6(8) 2_655 . . . ?
C32 C30 C31 N5 178.8(4) 2_655 . . . ?
C35 N5 C31 C32 174.0(4) . . . . ?
C33 N5 C31 C32 -3.6(7) . . . . ?
C35 N5 C31 C30 -5.4(6) . . . . ?
C33 N5 C31 C30 177.0(5) . . . . ?
C30 C31 C32 C30 0.6(8) . . . 2_655 ?
N5 C31 C32 C30 -178.8(4) . . . 2_655 ?
C35 N5 C33 C34 -0.2(6) . . . . ?
C31 N5 C33 C34 177.7(4) . . . . ?
N5 C33 C34 N6 0.1(6) . . . . ?
C35 N6 C34 C33 0.2(6) . . . . ?
C34 N6 C35 N5 -0.3(5) . . . . ?
C33 N5 C35 N6 0.3(5) . . . . ?
C31 N5 C35 N6 -177.6(4) . . . . ?

_refine_diff_density_max         2.700
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_Z
_database_code_depnum_ccdc_archive 'CCDC 1061726'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-13 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            'C45 H34 Co2 N8 O10'
_chemical_formula_weight         964.66

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.267(7)
_cell_length_b                   12.221(4)
_cell_length_c                   24.163(7)
_cell_angle_alpha                90
_cell_angle_beta                 125.38(2)
_cell_angle_gamma                90
_cell_volume                     4639(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11127
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.780
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            41142
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_av_R_equivalents  0.1401
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8631
_reflns_number_gt                7438
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0825P)²+3.5154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8631
_refine_ls_number_parameters     586
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.115
_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_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 0.58537(3) -0.02129(4) -0.15417(2) 0.04406(16) Uani 1 1 d . U . . .
Co2 Co 0.92803(2) 0.62232(3) 0.04634(2) 0.03176(14) Uani 1 1 d . . . . .
O1 O 0.6829(3) 0.0262(2) -0.04731(17) 0.0824(11) Uani 1 1 d . U . . .
O2 O 0.5960(2) 0.1488(3) -0.11856(16) 0.0727(9) Uani 1 1 d . . . . .
O3 O 0.7885(2) 0.1241(3) 0.19300(16) 0.0719(9) Uani 1 1 d . . . . .
H3D H 0.8034 0.1144 0.2320 0.108 Uiso 1 1 calc R U . . .
O4 O 0.8321(2) 0.2952(3) 0.22755(14) 0.0757(9) Uani 1 1 d . . . . .
O5 O 0.79237(16) 0.5532(2) 0.01311(14) 0.0487(6) Uani 1 1 d . . . . .
O6 O 0.91610(14) 0.47009(18) 0.07140(12) 0.0423(5) Uani 1 1 d . . . . .
O7 O 0.51244(17) 0.4551(3) -0.24789(14) 0.0703(9) Uani 1 1 d . . . . .
O8 O 0.5695(2) 0.4783(3) -0.30286(14) 0.0698(9) Uani 1 1 d . . . . .
O9 O 0.88809(16) 0.3996(2) -0.17608(12) 0.0483(6) Uani 1 1 d . . . . .
O10 O 0.95676(14) 0.37096(17) -0.06590(11) 0.0363(5) Uani 1 1 d . . . . .
N1 N 0.91054(18) 0.7523(2) 0.08953(16) 0.0464(7) Uani 1 1 d . . . . .
N2 N 0.9250(2) 0.8845(2) 0.15740(18) 0.0499(8) Uani 1 1 d . . . . .
N3 N 1.1479(2) 1.3371(2) 0.15237(15) 0.0454(7) Uani 1 1 d . . . . .
N4 N 1.13112(18) 1.3494(2) 0.05469(14) 0.0391(6) Uani 1 1 d . . . . .
N5 N 0.6728(2) -0.0042(3) -0.17623(17) 0.0546(8) Uani 1 1 d . . . . .
N6 N 0.78958(19) 0.0343(3) -0.16790(16) 0.0494(7) Uani 1 1 d . . . . .
N7 N 0.5877(2) -0.1765(3) -0.11966(19) 0.0576(8) Uani 1 1 d . . . . .
N8 N 0.6055(3) -0.3072(3) -0.0503(3) 0.0748(12) Uani 1 1 d . . . . .
C1 C 0.6592(3) 0.1234(3) -0.0612(2) 0.0514(9) Uani 1 1 d . . . . .
C2 C 0.7078(2) 0.2062(3) -0.00607(17) 0.0367(7) Uani 1 1 d . . . . .
C3 C 0.7243(2) 0.1803(3) 0.05681(19) 0.0427(8) Uani 1 1 d . . . . .
H3 H 0.7014 0.1168 0.0614 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7741(2) 0.2477(3) 0.11234(17) 0.0442(7) Uani 1 1 d . U . . .
C5 C 0.8015(3) 0.2268(3) 0.1852(2) 0.0535(9) Uani 1 1 d . U . . .
C6 C 0.8086(2) 0.3409(3) 0.10533(16) 0.0415(7) Uani 1 1 d . . . . .
H6 H 0.8419 0.3867 0.1425 0.050 Uiso 1 1 calc R U . . .
C7 C 0.79455(19) 0.3677(2) 0.04406(15) 0.0320(6) Uani 1 1 d . . . . .
C8 C 0.8355(2) 0.4705(3) 0.04155(15) 0.0352(7) Uani 1 1 d . . . . .
C9 C 0.74335(18) 0.3016(2) -0.01363(14) 0.0298(6) Uani 1 1 d . . . . .
C10 C 0.73649(19) 0.3324(2) -0.07621(15) 0.0313(6) Uani 1 1 d . . . . .
C11 C 0.80964(18) 0.3359(2) -0.07457(15) 0.0304(6) Uani 1 1 d . . . . .
H11 H 0.8610 0.3124 -0.0359 0.036 Uiso 1 1 calc R U . . .
C12 C 0.80730(19) 0.3742(2) -0.13001(14) 0.0289(6) Uani 1 1 d . . . . .
C13 C 0.8888(2) 0.3818(2) -0.12499(15) 0.0303(6) Uani 1 1 d . . . . .
C14 C 0.7304(2) 0.4089(3) -0.18830(15) 0.0356(7) Uani 1 1 d . . . . .
H14 H 0.7279 0.4326 -0.2260 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6575(2) 0.4077(3) -0.18958(15) 0.0391(7) Uani 1 1 d . . . . .
C16 C 0.5748(2) 0.4503(3) -0.25124(18) 0.0526(9) Uani 1 1 d . . . . .
C17 C 0.66003(19) 0.3692(3) -0.13474(16) 0.0368(7) Uani 1 1 d . . . . .
H17 H 0.6104 0.3676 -0.1367 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9628(2) 0.8009(3) 0.14869(18) 0.0408(7) Uani 1 1 d . . . . .
H18 H 1.0190 0.7797 0.1804 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8353(3) 0.8085(4) 0.0592(3) 0.0814(16) Uani 1 1 d . . . . .
H19 H 0.7858 0.7927 0.0168 0.098 Uiso 1 1 calc R U . . .
C20 C 0.8440(3) 0.8896(4) 0.0999(3) 0.0872(18) Uani 1 1 d . . . . .
H20 H 0.8025 0.9401 0.0906 0.105 Uiso 1 1 calc R U . . .
C21 C 0.9631(3) 0.9571(3) 0.2162(2) 0.0577(10) Uani 1 1 d . . . . .
H21A H 1.0047 0.9161 0.2566 0.069 Uiso 1 1 calc R U . . .
H21B H 0.9190 0.9811 0.2212 0.069 Uiso 1 1 calc R U . . .
C22 C 1.0061(3) 1.0566(3) 0.21185(19) 0.0455(8) Uani 1 1 d . . . . .
C23 C 0.9680(3) 1.1193(4) 0.1533(2) 0.0681(13) Uani 1 1 d . . . . .
H23 H 0.9150 1.0987 0.1152 0.082 Uiso 1 1 calc R U . . .
C24 C 1.0067(3) 1.2102(4) 0.1505(2) 0.0676(12) Uani 1 1 d . . . . .
H24 H 0.9793 1.2506 0.1106 0.081 Uiso 1 1 calc R U . . .
C25 C 1.0852(3) 1.2437(3) 0.20539(19) 0.0487(9) Uani 1 1 d . . . . .
C26 C 1.1225(4) 1.1829(4) 0.2639(2) 0.0729(14) Uani 1 1 d . . . . .
H26 H 1.1758 1.2030 0.3018 0.087 Uiso 1 1 calc R U . . .
C27 C 1.0814(4) 1.0916(4) 0.2670(2) 0.0728(14) Uani 1 1 d . . . . .
H27 H 1.1064 1.0541 0.3078 0.087 Uiso 1 1 calc R U . . .
C28 C 1.1269(3) 1.3454(3) 0.2023(2) 0.0594(11) Uani 1 1 d . . . . .
H28A H 1.0891 1.4072 0.1904 0.071 Uiso 1 1 calc R U . . .
H28B H 1.1787 1.3594 0.2469 0.071 Uiso 1 1 calc R U . . .
C29 C 1.0943(2) 1.3632(2) 0.08638(17) 0.0374(7) Uani 1 1 d . . . . .
H29 H 1.0387 1.3876 0.0658 0.045 Uiso 1 1 calc R U . . .
C30 C 1.2124(2) 1.3138(3) 0.10342(19) 0.0518(9) Uani 1 1 d . . . . .
H30 H 1.2537 1.2979 0.0961 0.062 Uiso 1 1 calc R U . . .
C31 C 1.2228(3) 1.3056(4) 0.1632(2) 0.0576(10) Uani 1 1 d . . . . .
H31 H 1.2717 1.2828 0.2042 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7532(2) 0.0196(3) -0.1352(2) 0.0508(9) Uani 1 1 d . . . . .
H32 H 0.7821 0.0258 -0.0884 0.061 Uiso 1 1 calc R U . . .
C33 C 0.6574(3) -0.0089(7) -0.2392(3) 0.116(3) Uani 1 1 d . . . . .
H33 H 0.6050 -0.0254 -0.2792 0.140 Uiso 1 1 calc R U . . .
C34 C 0.7287(3) 0.0138(7) -0.2351(3) 0.106(2) Uani 1 1 d . . . . .
H34 H 0.7351 0.0152 -0.2704 0.127 Uiso 1 1 calc R U . . .
C35 C 0.8770(2) 0.0673(4) -0.1398(2) 0.0554(10) Uani 1 1 d . . . . .
H35A H 0.8792 0.1462 -0.1424 0.066 Uiso 1 1 calc R U . . .
H35B H 0.8940 0.0357 -0.1671 0.066 Uiso 1 1 calc R U . . .
C36 C 0.9393(2) 0.0320(3) -0.06707(18) 0.0407(7) Uani 1 1 d . . . . .
C37 C 0.9485(3) -0.0763(3) -0.0477(2) 0.0559(10) Uani 1 1 d . . . . .
H37 H 0.9134 -0.1289 -0.0798 0.067 Uiso 1 1 calc R U . . .
C38 C 0.9914(3) 0.1077(3) -0.0182(2) 0.0543(10) Uani 1 1 d . . . . .
H38 H 0.9858 0.1813 -0.0298 0.065 Uiso 1 1 calc R U . . .
C39 C 0.6122(3) -0.2009(4) -0.0577(2) 0.0604(11) Uani 1 1 d . . . . .
H39 H 0.6320 -0.1497 -0.0232 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5638(4) -0.2739(4) -0.1542(3) 0.0828(15) Uani 1 1 d . . . . .
H40 H 0.5435 -0.2824 -0.1995 0.099 Uiso 1 1 calc R U . . .
C41 C 0.5744(4) -0.3553(4) -0.1124(4) 0.0927(19) Uani 1 1 d . . . . .
H41 H 0.5631 -0.4292 -0.1232 0.111 Uiso 1 1 calc R U . . .
C42 C 0.6322(4) -0.3622(5) 0.0129(4) 0.098(2) Uani 1 1 d . . . . .
H42A H 0.6481 -0.3074 0.0474 0.118 Uiso 1 1 calc R U . . .
H42B H 0.6821 -0.4064 0.0283 0.118 Uiso 1 1 calc R U . . .
C43 C 0.5624(3) -0.4352(5) 0.0050(3) 0.0842(15) Uani 1 1 d . U . . .
C44 C 0.4869(4) -0.3898(5) -0.0127(4) 0.110(2) Uani 1 1 d . U . . .
H44 H 0.4769 -0.3152 -0.0213 0.132 Uiso 1 1 calc R U . . .
C45 C 0.5744(4) -0.5425(5) 0.0174(4) 0.1043(19) Uani 1 1 d . U . . .
H45 H 0.6256 -0.5732 0.0297 0.125 Uiso 1 1 calc R U . . .


_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 O7 2.018(3) 2_644 ?
Co1 N5 2.051(3) . ?
Co1 N7 2.062(4) . ?
Co1 O2 2.213(3) . ?
Co1 O1 2.217(4) . ?
Co2 O10 1.986(2) 3_765 ?
Co2 O6 2.010(2) . ?
Co2 N1 2.033(3) . ?
Co2 N4 2.038(3) 3_775 ?
Co2 O5 2.400(3) . ?
O1 C1 1.247(5) . ?
O2 C1 1.243(5) . ?
O3 C5 1.315(5) . ?
O3 H3D 0.8200 . ?
O4 C5 1.181(5) . ?
O5 C8 1.234(4) . ?
O6 C8 1.279(4) . ?
O7 C16 1.252(5) . ?
O7 Co1 2.018(3) 2_654 ?
O8 C16 1.240(5) . ?
O9 C13 1.246(4) . ?
O10 C13 1.268(4) . ?
O10 Co2 1.986(2) 3_765 ?
N1 C18 1.321(5) . ?
N1 C19 1.371(5) . ?
N2 C18 1.340(4) . ?
N2 C20 1.363(6) . ?
N2 C21 1.463(5) . ?
N3 C29 1.343(4) . ?
N3 C31 1.364(5) . ?
N3 C28 1.481(5) . ?
N4 C29 1.322(4) . ?
N4 C30 1.376(5) . ?
N4 Co2 2.039(3) 3_775 ?
N5 C32 1.299(5) . ?
N5 C33 1.371(6) . ?
N6 C32 1.338(5) . ?
N6 C34 1.367(6) . ?
N6 C35 1.462(5) . ?
N7 C39 1.316(6) . ?
N7 C40 1.371(6) . ?
N8 C39 1.328(6) . ?
N8 C41 1.384(8) . ?
N8 C42 1.463(7) . ?
C1 C2 1.494(5) . ?
C2 C3 1.397(5) . ?
C2 C9 1.416(4) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.378(5) . ?
C4 C5 1.538(5) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9300 . ?
C7 C9 1.406(4) . ?
C7 C8 1.504(4) . ?
C9 C10 1.488(4) . ?
C10 C11 1.388(4) . ?
C10 C17 1.400(4) . ?
C11 C12 1.395(4) . ?
C11 H11 0.9300 . ?
C12 C14 1.394(4) . ?
C12 C13 1.505(4) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C17 1.380(5) . ?
C15 C16 1.510(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.335(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.509(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.351(6) . ?
C22 C23 1.387(6) . ?
C23 C24 1.361(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(5) . ?
C25 C28 1.506(5) . ?
C26 C27 1.395(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9300 . ?
C30 C31 1.343(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.348(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.507(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C38 1.372(5) . ?
C36 C37 1.381(5) . ?
C37 C38 1.374(6) 3_755 ?
C37 H37 0.9300 . ?
C38 C37 1.374(6) 3_755 ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.346(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.530(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C45 1.335(8) . ?
C43 C44 1.374(8) . ?
C44 C45 1.391(8) 3_645 ?
C44 H44 0.9300 . ?
C45 C44 1.391(8) 3_645 ?
C45 H45 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
O7 Co1 N5 93.42(13) 2_644 . ?
O7 Co1 N7 97.44(14) 2_644 . ?
N5 Co1 N7 111.73(14) . . ?
O7 Co1 O2 113.81(14) 2_644 . ?
N5 Co1 O2 95.75(14) . . ?
N7 Co1 O2 136.98(15) . . ?
O7 Co1 O1 171.74(15) 2_644 . ?
N5 Co1 O1 90.36(15) . . ?
N7 Co1 O1 87.95(13) . . ?
O2 Co1 O1 58.42(12) . . ?
O10 Co2 O6 105.88(9) 3_765 . ?
O10 Co2 N1 109.90(11) 3_765 . ?
O6 Co2 N1 119.11(12) . . ?
O10 Co2 N4 92.92(11) 3_765 3_775 ?
O6 Co2 N4 115.80(11) . 3_775 ?
N1 Co2 N4 109.79(12) . 3_775 ?
O10 Co2 O5 160.93(9) 3_765 . ?
O6 Co2 O5 58.86(9) . . ?
N1 Co2 O5 88.53(11) . . ?
N4 Co2 O5 85.03(10) 3_775 . ?
C1 O1 Co1 90.3(3) . . ?
C1 O2 Co1 90.6(3) . . ?
C5 O3 H3D 109.5 . . ?
C8 O5 Co2 81.37(19) . . ?
C8 O6 Co2 98.02(19) . . ?
C16 O7 Co1 102.2(2) . 2_654 ?
C13 O10 Co2 123.2(2) . 3_765 ?
C18 N1 C19 105.1(3) . . ?
C18 N1 Co2 131.2(2) . . ?
C19 N1 Co2 123.8(3) . . ?
C18 N2 C20 106.2(3) . . ?
C18 N2 C21 127.1(4) . . ?
C20 N2 C21 126.7(3) . . ?
C29 N3 C31 107.3(3) . . ?
C29 N3 C28 124.4(4) . . ?
C31 N3 C28 128.3(3) . . ?
C29 N4 C30 105.8(3) . . ?
C29 N4 Co2 123.8(2) . 3_775 ?
C30 N4 Co2 130.4(2) . 3_775 ?
C32 N5 C33 104.6(4) . . ?
C32 N5 Co1 128.3(3) . . ?
C33 N5 Co1 126.9(3) . . ?
C32 N6 C34 107.1(4) . . ?
C32 N6 C35 128.3(3) . . ?
C34 N6 C35 124.6(4) . . ?
C39 N7 C40 105.6(4) . . ?
C39 N7 Co1 125.3(3) . . ?
C40 N7 Co1 129.1(4) . . ?
C39 N8 C41 106.5(5) . . ?
C39 N8 C42 125.9(5) . . ?
C41 N8 C42 127.4(5) . . ?
O2 C1 O1 120.5(4) . . ?
O2 C1 C2 121.9(4) . . ?
O1 C1 C2 117.6(4) . . ?
C3 C2 C9 120.3(3) . . ?
C3 C2 C1 116.4(3) . . ?
C9 C2 C1 123.0(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C6 C4 C3 119.1(3) . . ?
C6 C4 C5 114.0(3) . . ?
C3 C4 C5 126.7(3) . . ?
O4 C5 O3 126.3(4) . . ?
O4 C5 C4 122.9(4) . . ?
O3 C5 C4 110.8(4) . . ?
C4 C6 C7 121.2(3) . . ?
C4 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C9 121.1(3) . . ?
C6 C7 C8 117.4(3) . . ?
C9 C7 C8 121.6(3) . . ?
O5 C8 O6 121.6(3) . . ?
O5 C8 C7 120.5(3) . . ?
O6 C8 C7 117.9(3) . . ?
C7 C9 C2 117.3(3) . . ?
C7 C9 C10 117.4(3) . . ?
C2 C9 C10 125.0(3) . . ?
C11 C10 C17 118.4(3) . . ?
C11 C10 C9 119.2(3) . . ?
C17 C10 C9 122.0(3) . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C14 C12 C11 119.8(3) . . ?
C14 C12 C13 120.8(3) . . ?
C11 C12 C13 119.4(3) . . ?
O9 C13 O10 123.1(3) . . ?
O9 C13 C12 121.2(3) . . ?
O10 C13 C12 115.7(3) . . ?
C15 C14 C12 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C12 C14 H14 120.3 . . ?
C17 C15 C14 120.6(3) . . ?
C17 C15 C16 119.7(3) . . ?
C14 C15 C16 119.6(3) . . ?
O8 C16 O7 122.0(3) . . ?
O8 C16 C15 120.9(4) . . ?
O7 C16 C15 117.1(3) . . ?
C15 C17 C10 120.7(3) . . ?
C15 C17 H17 119.6 . . ?
C10 C17 H17 119.6 . . ?
N1 C18 N2 111.7(3) . . ?
N1 C18 H18 124.1 . . ?
N2 C18 H18 124.1 . . ?
C20 C19 N1 109.6(4) . . ?
C20 C19 H19 125.2 . . ?
N1 C19 H19 125.2 . . ?
C19 C20 N2 107.4(4) . . ?
C19 C20 H20 126.3 . . ?
N2 C20 H20 126.3 . . ?
N2 C21 C22 114.1(3) . . ?
N2 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N2 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 117.5(4) . . ?
C27 C22 C21 120.4(4) . . ?
C23 C22 C21 121.9(4) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 121.6(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 117.3(4) . . ?
C26 C25 C28 121.4(4) . . ?
C24 C25 C28 121.2(4) . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 121.3(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
N3 C28 C25 112.9(3) . . ?
N3 C28 H28A 109.0 . . ?
C25 C28 H28A 109.0 . . ?
N3 C28 H28B 109.0 . . ?
C25 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N4 C29 N3 110.8(3) . . ?
N4 C29 H29 124.6 . . ?
N3 C29 H29 124.6 . . ?
C31 C30 N4 109.3(3) . . ?
C31 C30 H30 125.3 . . ?
N4 C30 H30 125.3 . . ?
C30 C31 N3 106.8(3) . . ?
C30 C31 H31 126.6 . . ?
N3 C31 H31 126.6 . . ?
N5 C32 N6 112.3(4) . . ?
N5 C32 H32 123.8 . . ?
N6 C32 H32 123.8 . . ?
C34 C33 N5 110.7(4) . . ?
C34 C33 H33 124.6 . . ?
N5 C33 H33 124.6 . . ?
C33 C34 N6 105.2(5) . . ?
C33 C34 H34 127.4 . . ?
N6 C34 H34 127.4 . . ?
N6 C35 C36 112.9(3) . . ?
N6 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
N6 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C38 C36 C37 117.9(3) . . ?
C38 C36 C35 120.2(3) . . ?
C37 C36 C35 121.9(3) . . ?
C38 C37 C36 121.1(3) 3_755 . ?
C38 C37 H37 119.4 3_755 . ?
C36 C37 H37 119.4 . . ?
C36 C38 C37 121.0(3) . 3_755 ?
C36 C38 H38 119.5 . . ?
C37 C38 H38 119.5 3_755 . ?
N7 C39 N8 112.1(5) . . ?
N7 C39 H39 124.0 . . ?
N8 C39 H39 124.0 . . ?
C41 C40 N7 109.5(6) . . ?
C41 C40 H40 125.2 . . ?
N7 C40 H40 125.2 . . ?
C40 C41 N8 106.3(5) . . ?
C40 C41 H41 126.8 . . ?
N8 C41 H41 126.8 . . ?
N8 C42 C43 112.7(5) . . ?
N8 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
N8 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C45 C43 C44 118.6(5) . . ?
C45 C43 C42 121.4(5) . . ?
C44 C43 C42 120.0(5) . . ?
C43 C44 C45 118.8(6) . 3_645 ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 3_645 . ?
C43 C45 C44 122.6(6) . 3_645 ?
C43 C45 H45 118.7 . . ?
C44 C45 H45 118.7 3_645 . ?

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
Co1 O2 C1 O1 -5.2(4) . . . . ?
Co1 O2 C1 C2 176.3(3) . . . . ?
Co1 O1 C1 O2 5.2(4) . . . . ?
Co1 O1 C1 C2 -176.3(3) . . . . ?
O2 C1 C2 C3 130.5(4) . . . . ?
O1 C1 C2 C3 -48.0(5) . . . . ?
O2 C1 C2 C9 -55.5(5) . . . . ?
O1 C1 C2 C9 126.0(4) . . . . ?
C9 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C4 175.2(3) . . . . ?
C2 C3 C4 C6 -0.8(5) . . . . ?
C2 C3 C4 C5 -176.5(3) . . . . ?
C6 C4 C5 O4 16.9(6) . . . . ?
C3 C4 C5 O4 -167.2(4) . . . . ?
C6 C4 C5 O3 -161.1(4) . . . . ?
C3 C4 C5 O3 14.8(6) . . . . ?
C3 C4 C6 C7 -0.3(5) . . . . ?
C5 C4 C6 C7 176.0(3) . . . . ?
C4 C6 C7 C9 1.1(5) . . . . ?
C4 C6 C7 C8 -179.5(3) . . . . ?
Co2 O5 C8 O6 3.6(3) . . . . ?
Co2 O5 C8 C7 -178.5(3) . . . . ?
Co2 O6 C8 O5 -4.3(3) . . . . ?
Co2 O6 C8 C7 177.8(2) . . . . ?
C6 C7 C8 O5 -105.8(4) . . . . ?
C9 C7 C8 O5 73.6(4) . . . . ?
C6 C7 C8 O6 72.1(4) . . . . ?
C9 C7 C8 O6 -108.4(3) . . . . ?
C6 C7 C9 C2 -0.8(5) . . . . ?
C8 C7 C9 C2 179.8(3) . . . . ?
C6 C7 C9 C10 -175.9(3) . . . . ?
C8 C7 C9 C10 4.7(4) . . . . ?
C3 C2 C9 C7 -0.3(5) . . . . ?
C1 C2 C9 C7 -174.1(3) . . . . ?
C3 C2 C9 C10 174.4(3) . . . . ?
C1 C2 C9 C10 0.7(5) . . . . ?
C7 C9 C10 C11 59.9(4) . . . . ?
C2 C9 C10 C11 -114.9(3) . . . . ?
C7 C9 C10 C17 -113.3(3) . . . . ?
C2 C9 C10 C17 72.0(4) . . . . ?
C17 C10 C11 C12 -0.5(4) . . . . ?
C9 C10 C11 C12 -173.9(3) . . . . ?
C10 C11 C12 C14 -0.5(4) . . . . ?
C10 C11 C12 C13 177.1(3) . . . . ?
Co2 O10 C13 O9 -1.3(4) 3_765 . . . ?
Co2 O10 C13 C12 179.95(17) 3_765 . . . ?
C14 C12 C13 O9 -13.4(4) . . . . ?
C11 C12 C13 O9 169.1(3) . . . . ?
C14 C12 C13 O10 165.3(3) . . . . ?
C11 C12 C13 O10 -12.2(4) . . . . ?
C11 C12 C14 C15 1.8(5) . . . . ?
C13 C12 C14 C15 -175.7(3) . . . . ?
C12 C14 C15 C17 -2.2(5) . . . . ?
C12 C14 C15 C16 177.1(3) . . . . ?
Co1 O7 C16 O8 13.0(5) 2_654 . . . ?
Co1 O7 C16 C15 -166.5(3) 2_654 . . . ?
C17 C15 C16 O8 -175.0(4) . . . . ?
C14 C15 C16 O8 5.7(6) . . . . ?
C17 C15 C16 O7 4.5(6) . . . . ?
C14 C15 C16 O7 -174.8(4) . . . . ?
C14 C15 C17 C10 1.3(5) . . . . ?
C16 C15 C17 C10 -178.0(3) . . . . ?
C11 C10 C17 C15 0.1(5) . . . . ?
C9 C10 C17 C15 173.3(3) . . . . ?
C19 N1 C18 N2 -0.1(5) . . . . ?
Co2 N1 C18 N2 -179.7(3) . . . . ?
C20 N2 C18 N1 -0.6(5) . . . . ?
C21 N2 C18 N1 -179.6(3) . . . . ?
C18 N1 C19 C20 0.7(6) . . . . ?
Co2 N1 C19 C20 -179.6(4) . . . . ?
N1 C19 C20 N2 -1.0(7) . . . . ?
C18 N2 C20 C19 1.0(6) . . . . ?
C21 N2 C20 C19 -180.0(5) . . . . ?
C18 N2 C21 C22 89.0(5) . . . . ?
C20 N2 C21 C22 -89.9(6) . . . . ?
N2 C21 C22 C27 -138.7(4) . . . . ?
N2 C21 C22 C23 45.5(6) . . . . ?
C27 C22 C23 C24 2.7(7) . . . . ?
C21 C22 C23 C24 178.6(4) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C23 C24 C25 C26 -1.4(7) . . . . ?
C23 C24 C25 C28 -179.0(5) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C28 C25 C26 C27 177.1(5) . . . . ?
C23 C22 C27 C26 -4.5(7) . . . . ?
C21 C22 C27 C26 179.5(5) . . . . ?
C25 C26 C27 C22 3.5(8) . . . . ?
C29 N3 C28 C25 87.6(4) . . . . ?
C31 N3 C28 C25 -94.1(5) . . . . ?
C26 C25 C28 N3 118.1(5) . . . . ?
C24 C25 C28 N3 -64.4(6) . . . . ?
C30 N4 C29 N3 -0.5(4) . . . . ?
Co2 N4 C29 N3 179.2(2) 3_775 . . . ?
C31 N3 C29 N4 0.2(4) . . . . ?
C28 N3 C29 N4 178.8(3) . . . . ?
C29 N4 C30 C31 0.7(4) . . . . ?
Co2 N4 C30 C31 -179.1(3) 3_775 . . . ?
N4 C30 C31 N3 -0.5(5) . . . . ?
C29 N3 C31 C30 0.2(4) . . . . ?
C28 N3 C31 C30 -178.3(3) . . . . ?
C33 N5 C32 N6 2.2(6) . . . . ?
Co1 N5 C32 N6 -174.1(3) . . . . ?
C34 N6 C32 N5 -2.7(6) . . . . ?
C35 N6 C32 N5 176.6(4) . . . . ?
C32 N5 C33 C34 -0.8(8) . . . . ?
Co1 N5 C33 C34 175.5(5) . . . . ?
N5 C33 C34 N6 -0.7(9) . . . . ?
C32 N6 C34 C33 2.0(8) . . . . ?
C35 N6 C34 C33 -177.3(6) . . . . ?
C32 N6 C35 C36 29.1(6) . . . . ?
C34 N6 C35 C36 -151.7(5) . . . . ?
N6 C35 C36 C38 -125.4(4) . . . . ?
N6 C35 C36 C37 57.1(5) . . . . ?
C38 C36 C37 C38 -0.9(7) . . . 3_755 ?
C35 C36 C37 C38 176.7(4) . . . 3_755 ?
C37 C36 C38 C37 0.9(7) . . . 3_755 ?
C35 C36 C38 C37 -176.7(4) . . . 3_755 ?
C40 N7 C39 N8 -0.2(5) . . . . ?
Co1 N7 C39 N8 178.9(3) . . . . ?
C41 N8 C39 N7 0.2(5) . . . . ?
C42 N8 C39 N7 176.1(4) . . . . ?
C39 N7 C40 C41 0.0(6) . . . . ?
Co1 N7 C40 C41 -179.0(4) . . . . ?
N7 C40 C41 N8 0.1(6) . . . . ?
C39 N8 C41 C40 -0.2(6) . . . . ?
C42 N8 C41 C40 -176.0(5) . . . . ?
C39 N8 C42 C43 129.4(5) . . . . ?
C41 N8 C42 C43 -55.5(7) . . . . ?
N8 C42 C43 C45 120.1(7) . . . . ?
N8 C42 C43 C44 -62.4(9) . . . . ?
C45 C43 C44 C45 -0.4(13) . . . 3_645 ?
C42 C43 C44 C45 -178.0(7) . . . 3_645 ?
C44 C43 C45 C44 0.5(14) . . . 3_645 ?
C42 C43 C45 C44 178.0(8) . . . 3_645 ?

_refine_diff_density_max         1.078
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.092


# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 358 57 ' '
2 0.089 0.025 0.354 8 0 ' '
3 1.000 0.501 0.500 358 57 ' '
4 0.146 0.117 0.000 7 0 ' '
5 0.646 0.383 0.500 7 0 ' '
6 0.592 0.482 0.855 8 0 ' '
7 0.408 0.518 0.145 7 0 ' '
8 0.354 0.617 0.500 7 0 ' '
9 0.854 0.883 0.000 7 0 ' '
10 0.908 0.982 0.645 7 0 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT111_Compound-3          
;

PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry .... 100 PerFi
RESPONSE: All porphyrin molecules point in the same direction
with their pyridyl groups, and thus the crystal structure
cannot be centrosymmetric.
;
_vrf_PLAT112_Compound-3          
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... c
RESPONSE: All porphyrin molecules point in the same direction
with their pyridyl groups, and thus the crystal structure
cannot be centrosymmetric.
;
_vrf_PLAT113_Compound-3          
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Spacegroup . C2/c
RESPONSE: All porphyrin molecules point in the same direction
with their pyridyl groups, and thus the crystal structure
cannot be centrosymmetric.
;
_vrf_PLAT431_Compound-3          
;
PROBLEM: Short Inter HL..A Contact I29 ...N17 .. 3.03 Ang.
RESPONSE: These contacts represent specific inter-porphyrin
attractive interactions.
;
# end Validation Reply Form



