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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1049565'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;
_audit_creation_date             2015-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C52 H29.96 N4 O8 Zn2)'
_chemical_formula_sum            'C26 H14.98 N2 O4 Zn'
_chemical_formula_weight         484.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.424(18)
_cell_length_b                   32.97(4)
_cell_length_c                   7.432(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.02(3)
_cell_angle_gamma                90
_cell_volume                     4022(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14959
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.138
_diffrn_reflns_theta_min         6.537
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3147
_reflns_number_total             3610
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.524
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1396P)²+1.0220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2151
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C9) = Uanis(N1) = Uanis(C13) = Uanis(C12) = Uanis(C11)
Uanis(C9') = Uanis(C10') = Uanis(C11') = Uanis(C12') = Uanis(C13') = Uanis(N1')
3. Others
 Sof(C10)=Sof(C9)=Sof(N1)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C11)=
 Sof(H11)=1-FVAR(1)
 Sof(C9')=Sof(C10')=Sof(H10')=Sof(C11')=Sof(H11')=Sof(C12')=Sof(H12')=
 Sof(C13')=Sof(H13')=Sof(N1')=FVAR(1)
 Sof(O2)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=Sof(C1)=Sof(C8)=1-FVAR(2)
 Sof(C2')=Sof(C7')=Sof(H7')=Sof(C6')=Sof(H6')=Sof(C5')=Sof(C4')=Sof(H4')=
 Sof(C3')=Sof(H3')=Sof(C8')=Sof(O2')=Sof(C1')=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C7'(H7'), C6'(H6'), C4'(H4'), C3'(H3'),
 C13(H13), C12(H12), C11(H11), C10'(H10'), C11'(H11'), C12'(H12'), C13'(H13')
4.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C2'(C7',C6',C5',C4',C3'), C10(C9,N1,C13,C12,C11),
 C9'(C10',C11',C12',C13',N1')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.5000 0.59152(2) 0.2500 0.0455(3) Uani 1 2 d S T P A .
O1 O 0.46716(14) 0.61159(6) 0.4944(3) 0.0516(5) Uani 1 1 d . . . . .
O2 O 0.4016(9) 0.6426(3) 0.2822(18) 0.068(3) Uani 0.545(8) 1 d . . . A 3
C2 C 0.3871(5) 0.66720(16) 0.5814(6) 0.061(2) Uani 0.545(8) 1 d . . . A 3
C3 C 0.3938(5) 0.65821(16) 0.7641(7) 0.0512(19) Uani 0.545(8) 1 d G . . A 3
H3 H 0.4185 0.6335 0.8033 0.061 Uiso 0.545(8) 1 calc R . . A 3
C4 C 0.3643(4) 0.68532(18) 0.8894(5) 0.066(3) Uani 0.545(8) 1 d G . . A 3
H4 H 0.3689 0.6792 1.0143 0.079 Uiso 0.545(8) 1 calc R . . A 3
C5 C 0.3282(5) 0.72142(18) 0.8321(5) 0.075(3) Uani 0.545(8) 1 d G . . A 3
C6 C 0.3216(6) 0.73040(19) 0.6494(5) 0.111(5) Uani 0.545(8) 1 d G . . A 3
H6 H 0.2969 0.7551 0.6102 0.133 Uiso 0.545(8) 1 calc R . . A 3
C7 C 0.3510(6) 0.70329(19) 0.5241(4) 0.107(4) Uani 0.545(8) 1 d G . . A 3
H7 H 0.3465 0.7094 0.3992 0.128 Uiso 0.545(8) 1 calc R . . A 3
C1 C 0.4230(10) 0.6360(5) 0.453(2) 0.057(4) Uani 0.545(8) 1 d . . . A 3
C2' C 0.3530(4) 0.65408(17) 0.5653(7) 0.050(2) Uani 0.455(8) 1 d . . . A 4
C7' C 0.2920(4) 0.68073(19) 0.5072(5) 0.067(3) Uani 0.455(8) 1 d G . . A 4
H7' H 0.2778 0.6829 0.3825 0.080 Uiso 0.455(8) 1 calc R . . A 4
C6' C 0.2518(5) 0.7042(2) 0.6315(6) 0.083(4) Uani 0.455(8) 1 d G . . A 4
H6' H 0.2101 0.7224 0.5918 0.100 Uiso 0.455(8) 1 calc R . . A 4
C5' C 0.2725(4) 0.70102(19) 0.8139(5) 0.061(2) Uani 0.455(8) 1 d G . . A 4
C4' C 0.3336(5) 0.6744(2) 0.8720(5) 0.058(3) Uani 0.455(8) 1 d G . . A 4
H4' H 0.3477 0.6722 0.9966 0.069 Uiso 0.455(8) 1 calc R . . A 4
C3' C 0.3738(4) 0.65090(19) 0.7477(8) 0.054(3) Uani 0.455(8) 1 d G . . A 4
H3' H 0.4155 0.6327 0.7874 0.065 Uiso 0.455(8) 1 calc R . . A 4
C10 C 0.5637(3) 0.46771(10) 0.2989(6) 0.0596(12) Uani 0.509(9) 1 d . . . A 2
C9 C 0.5256(3) 0.50488(13) 0.2692(7) 0.0596(12) Uani 0.509(9) 1 d G . . A 2
N1 N 0.5668(3) 0.54066(10) 0.3114(7) 0.0596(12) Uani 0.509(9) 1 d G . . A 2
C13 C 0.6460(3) 0.53926(11) 0.3833(6) 0.0596(12) Uani 0.509(9) 1 d G . . A 2
H13 H 0.6742 0.5637 0.4122 0.072 Uiso 0.509(9) 1 calc R . . A 2
C12 C 0.6841(3) 0.50209(15) 0.4130(5) 0.0596(12) Uani 0.509(9) 1 d G . . A 2
H12 H 0.7383 0.5011 0.4622 0.072 Uiso 0.509(9) 1 calc R . . A 2
C11 C 0.6430(3) 0.46631(11) 0.3708(6) 0.0596(12) Uani 0.509(9) 1 d G . . A 2
H11 H 0.6690 0.4409 0.3911 0.072 Uiso 0.509(9) 1 calc R . . A 2
C8' C 0.2345(7) 0.7279(3) 0.9391(10) 0.074(3) Uani 0.455(8) 1 d . . . A 4
C8 C 0.2954(7) 0.7491(3) 0.9598(10) 0.086(3) Uani 0.545(8) 1 d . . . A 3
O2' O 0.3795(13) 0.6309(4) 0.263(2) 0.077(4) Uani 0.455(8) 1 d . . . A 4
C1' C 0.4013(11) 0.6335(5) 0.421(3) 0.053(4) Uani 0.455(8) 1 d . . . A 4
C9' C 0.5551(3) 0.50700(14) 0.3060(7) 0.0584(12) Uani 0.491(9) 1 d . . . A 1
C10' C 0.6049(3) 0.47451(10) 0.3560(7) 0.0584(12) Uani 0.491(9) 1 d G . . A 1
H10' H 0.5848 0.4476 0.3452 0.070 Uiso 0.491(9) 1 calc R . . A 1
C11' C 0.6839(3) 0.48144(14) 0.4219(7) 0.0584(12) Uani 0.491(9) 1 d G . . A 1
H11' H 0.7179 0.4592 0.4561 0.070 Uiso 0.491(9) 1 calc R . . A 1
C12' C 0.7132(2) 0.52088(17) 0.4377(6) 0.0584(12) Uani 0.491(9) 1 d G . . A 1
H12' H 0.7672 0.5256 0.4828 0.070 Uiso 0.491(9) 1 calc R . . A 1
C13' C 0.6635(3) 0.55338(12) 0.3877(7) 0.0584(12) Uani 0.491(9) 1 d G . . A 1
H13' H 0.6835 0.5803 0.3985 0.070 Uiso 0.491(9) 1 calc R . . A 1
N1' N 0.5844(3) 0.54644(12) 0.3218(8) 0.0584(12) Uani 0.491(9) 1 d G . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.024(3) 2_655 ?
Zn1 O1 2.024(3) . ?
Zn1 O2 2.353(13) 2_655 ?
Zn1 O2 2.353(13) . ?
Zn1 C1 2.481(17) 2_655 ?
Zn1 C1 2.481(17) . ?
Zn1 N1 2.047(3) . ?
Zn1 N1 2.047(6) 2_655 ?
Zn1 O2' 2.37(2) 2_655 ?
Zn1 O2' 2.37(2) . ?
Zn1 N1' 2.089(7) 2_655 ?
Zn1 N1' 2.089(3) . ?
O1 C1 1.121(16) . ?
O1 C1' 1.395(15) . ?
O2 C1 1.32(2) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.536(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.436(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C2' C7' 1.3900 . ?
C2' C3' 1.3900 . ?
C2' C1' 1.514(19) . ?
C7' H7' 0.9500 . ?
C7' C6' 1.3900 . ?
C6' H6' 0.9500 . ?
C6' C5' 1.3900 . ?
C5' C4' 1.3900 . ?
C5' C8' 1.443(8) . ?
C4' H4' 0.9500 . ?
C4' C3' 1.3900 . ?
C3' H3' 0.9500 . ?
C10 C9 1.3900 . ?
C10 C9 1.965(7) 2_655 ?
C10 C11 1.3900 . ?
C9 C10 1.965(7) 2_655 ?
C9 C9 0.880(9) 2_655 ?
C9 N1 1.3900 . ?
N1 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C8' C8' 1.78(2) 7_567 ?
C8 C8 1.63(2) 7_567 ?
O2' C1' 1.22(3) . ?
C9' C9' 1.966(9) 2_655 ?
C9' C10' 1.3900 . ?
C9' N1' 1.3900 . ?
C10' H10' 0.9500 . ?
C10' C11' 1.3900 . ?
C11' H11' 0.9500 . ?
C11' C12' 1.3900 . ?
C12' H12' 0.9500 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' N1' 1.3900 . ?

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 Zn1 O1 141.84(13) 2_655 . ?
O1 Zn1 O2 93.6(4) . 2_655 ?
O1 Zn1 O2 93.6(4) 2_655 . ?
O1 Zn1 O2 57.9(3) 2_655 2_655 ?
O1 Zn1 O2 57.9(3) . . ?
O1 Zn1 C1 120.6(4) . 2_655 ?
O1 Zn1 C1 26.4(3) 2_655 2_655 ?
O1 Zn1 C1 26.4(3) . . ?
O1 Zn1 C1 120.6(4) 2_655 . ?
O1 Zn1 N1 103.03(17) . . ?
O1 Zn1 N1 108.07(17) 2_655 . ?
O1 Zn1 N1 103.0(3) 2_655 2_655 ?
O1 Zn1 N1 108.1(3) . 2_655 ?
O1 Zn1 O2' 62.2(4) . . ?
O1 Zn1 O2' 62.2(4) 2_655 2_655 ?
O1 Zn1 O2' 96.2(5) 2_655 . ?
O1 Zn1 O2' 96.2(5) . 2_655 ?
O1 Zn1 N1' 101.5(3) 2_655 2_655 ?
O1 Zn1 N1' 105.44(18) 2_655 . ?
O1 Zn1 N1' 105.4(3) . 2_655 ?
O1 Zn1 N1' 101.47(19) . . ?
O2 Zn1 O2 88.5(6) 2_655 . ?
O2 Zn1 C1 90.3(5) 2_655 . ?
O2 Zn1 C1 31.6(5) 2_655 2_655 ?
O2 Zn1 C1 31.6(5) . . ?
O2 Zn1 C1 90.3(5) . 2_655 ?
C1 Zn1 C1 107.5(8) 2_655 . ?
N1 Zn1 N1 70.0(4) . 2_655 ?
O2' Zn1 O2' 113.6(7) 2_655 . ?
N1' Zn1 N1' 89.3(4) . 2_655 ?
C1 O1 Zn1 100.2(8) . . ?
C1' O1 Zn1 92.7(8) . . ?
C1 O2 Zn1 79.6(10) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 116.6(6) . . ?
C7 C2 C1 123.4(6) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 120.5(4) . . ?
C6 C5 C8 119.5(4) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
O1 C1 Zn1 53.4(7) . . ?
O1 C1 O2 122.1(15) . . ?
O1 C1 C2 124.5(11) . . ?
O2 C1 Zn1 68.9(9) . . ?
O2 C1 C2 113.1(13) . . ?
C2 C1 Zn1 171.5(10) . . ?
C7' C2' C3' 120.0 . . ?
C7' C2' C1' 117.0(7) . . ?
C3' C2' C1' 122.6(7) . . ?
C2' C7' H7' 120.0 . . ?
C2' C7' C6' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C7' C6' H6' 120.0 . . ?
C5' C6' C7' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C6' C5' C8' 119.1(4) . . ?
C4' C5' C8' 120.7(4) . . ?
C5' C4' H4' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C9 C10 C9 23.26(16) . 2_655 ?
C9 C10 C11 120.0 . . ?
C11 C10 C9 143.17(17) . 2_655 ?
C10 C9 C10 79.5(3) . 2_655 ?
C9 C9 C10 118.1 2_655 . ?
C9 C9 C10 38.6(3) 2_655 2_655 ?
C9 C9 N1 121.72(8) 2_655 . ?
N1 C9 C10 160.1(3) . 2_655 ?
N1 C9 C10 120.0 . . ?
C9 N1 Zn1 113.1(3) . . ?
C9 N1 C13 120.0 . . ?
C13 N1 Zn1 126.9(3) . . ?
N1 C13 H13 120.0 . . ?
N1 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C5' C8' C8' 135.0(12) . 7_567 ?
C5 C8 C8 129.5(12) . 7_567 ?
C1' O2' Zn1 82.0(13) . . ?
O1 C1' Zn1 53.6(6) . . ?
O1 C1' C2' 112.0(14) . . ?
C2' C1' Zn1 165.5(11) . . ?
O2' C1' Zn1 69.3(13) . . ?
O2' C1' O1 122.5(16) . . ?
O2' C1' C2' 124.6(16) . . ?
C10' C9' C9' 129.57(17) . 2_655 ?
C10' C9' N1' 120.0 . . ?
N1' C9' C9' 110.30(17) . 2_655 ?
C9' C10' H10' 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C11' C10' H10' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C11' C12' C13' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
N1' C13' C12' 120.0 . . ?
N1' C13' H13' 120.0 . . ?
C9' N1' Zn1 114.8(3) . . ?
C13' N1' Zn1 125.2(3) . . ?
C13' N1' C9' 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 4.7(16) . . . . ?
Zn1 O1 C1 C2 -169.8(12) . . . . ?
Zn1 O1 C1' C2' 177.9(11) . . . . ?
Zn1 O1 C1' O2' 8.2(19) . . . . ?
Zn1 O2 C1 O1 -4.1(14) . . . . ?
Zn1 O2 C1 C2 171.0(11) . . . . ?
Zn1 N1 C13 C12 -178.2(4) . . . . ?
Zn1 O2' C1' O1 -7.0(16) . . . . ?
Zn1 O2' C1' C2' -175.4(17) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O1 -16.8(18) . . . . ?
C3 C2 C1 O2 168.3(10) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 178.2(8) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C8 C8 -88.5(10) . . . 7_567 ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C5 C8 C8 89.7(11) . . . 7_567 ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O1 161.8(11) . . . . ?
C7 C2 C1 O2 -13.1(16) . . . . ?
C1 C2 C3 C4 178.7(9) . . . . ?
C1 C2 C7 C6 -178.6(9) . . . . ?
C2' C7' C6' C5' 0.0 . . . . ?
C7' C2' C3' C4' 0.0 . . . . ?
C7' C2' C1' Zn1 179(100) . . . . ?
C7' C2' C1' O1 172.4(8) . . . . ?
C7' C2' C1' O2' -18(2) . . . . ?
C7' C6' C5' C4' 0.0 . . . . ?
C7' C6' C5' C8' 175.3(8) . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C8' C8' -103.6(10) . . . 7_567 ?
C5' C4' C3' C2' 0.0 . . . . ?
C4' C5' C8' C8' 71.7(12) . . . 7_567 ?
C3' C2' C7' C6' 0.0 . . . . ?
C3' C2' C1' Zn1 7(5) . . . . ?
C3' C2' C1' O1 0.2(17) . . . . ?
C3' C2' C1' O2' 169.6(14) . . . . ?
C10 C9 N1 Zn1 178.4(3) . . . . ?
C10 C9 N1 Zn1 -12.5(11) 2_655 . . . ?
C10 C9 N1 C13 169.1(11) 2_655 . . . ?
C10 C9 N1 C13 0.0 . . . . ?
C9 C10 C9 C10 -0.5(8) 2_655 . . 2_655 ?
C9 C10 C9 N1 175.7(11) 2_655 . . . ?
C9 C10 C11 C12 -2.8(7) 2_655 . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C9 N1 Zn1 -6.0(9) 2_655 . . . ?
C9 C9 N1 C13 175.6(11) 2_655 . . . ?
C9 N1 C13 C12 0.0 . . . . ?
N1 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C11 C10 C9 C10 -176.2(4) . . . 2_655 ?
C11 C10 C9 C9 -175.7(11) . . . 2_655 ?
C11 C10 C9 N1 0.0 . . . . ?
C8' C5' C4' C3' -175.2(8) . . . . ?
C8 C5 C6 C7 -178.2(8) . . . . ?
C1' C2' C7' C6' -172.5(9) . . . . ?
C1' C2' C3' C4' 172.0(10) . . . . ?
C9' C9' C10' C11' 175.3(6) 2_655 . . . ?
C9' C9' N1' Zn1 6.1(3) 2_655 . . . ?
C9' C9' N1' C13' -176.1(5) 2_655 . . . ?
C9' C10' C11' C12' 0.0 . . . . ?
C10' C9' N1' Zn1 -177.7(4) . . . . ?
C10' C9' N1' C13' 0.0 . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C12' C13' N1' 0.0 . . . . ?
C12' C13' N1' Zn1 177.5(4) . . . . ?
C12' C13' N1' C9' 0.0 . . . . ?
N1' C9' C10' C11' 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1049566'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;
_audit_creation_date             2015-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Cu N2 O4'
_chemical_formula_sum            'C26 H16 Cu N2 O4'
_chemical_formula_weight         483.95
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5983(6)
_cell_length_b                   10.1500(7)
_cell_length_c                   16.0657(10)
_cell_angle_alpha                75.657(2)
_cell_angle_beta                 88.717(2)
_cell_angle_gamma                67.973(2)
_cell_volume                     1255.35(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10807
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.482
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3922
_reflns_number_total             4918
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1098P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1820
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.111) H1AA(0.065) H2(0.125) H3(0.104) H4(0.115) H4AA(0.083)
 H5(0.107) H6(0.086) H6AA(0.1) H7(0.097) H7AA(0.073) H12(0.108) H17(0.087)
 H18(0.095) H19(0.082) H20(0.062) H23(0.076) H24(0.105) H25(0.084) H26(0.061)
 Fixed X: H1(0.2585) H1AA(0.2755) H2(0.0476) H3(0.0392) H4(0.3752)
 H4AA(0.3057) H5(0.5868) H6(0.253) H6AA(0.6048) H7(0.5852) H7AA(0.5668)
 H12(0.3927) H17(0.8285) H18(1.0319) H19(1.1406) H20(1.0641) H23(0.9973)
 H24(0.8981) H25(0.6955) H26(0.6128)
 Fixed Y: H1(0.327) H1AA(0.4584) H2(0.3918) H3(0.5742) H4(0.342) H4AA(0.3186)
 H5(0.2556) H6(0.5007) H6AA(-0.044) H7(0.3593) H7AA(0.1038) H12(0.4202)
 H17(0.4649) H18(0.4055) H19(0.1629) H20(-0.0166) H23(-0.1739) H24(-0.3194)
 H25(-0.2093) H26(0.0391)
 Fixed Z: H1(0.3008) H1AA(0.7579) H2(0.1944) H3(0.1709) H4(0.0291)
 H4AA(0.8989) H5(0.1485) H6(0.2797) H6AA(0.8221) H7(0.1214) H7AA(0.6802)
 H12(0.0218) H17(0.5487) H18(0.6593) H19(0.7486) H20(0.7126) H23(0.6623)
 H24(0.6018) H25(0.4859) H26(0.4242)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C0AA C 0.4180(4) 0.2952(4) 0.70610(19) 0.0419(7) Uani 1 1 d . . . . .
C1 C 0.2806(15) 0.357(3) 0.2424(8) 0.092(5) Uani 0.485(18) 1 d . U P A -2
H1 H 0.2585 0.3270 0.3008 0.111 Uiso 0.485(18) 1 calc R . P A -2
C1AA C 0.3425(5) 0.3561(4) 0.7713(2) 0.0540(9) Uani 1 1 d . . . . .
H1AA H 0.2755 0.4584 0.7579 0.065 Uiso 1 1 calc R . . . .
C2 C 0.1542(18) 0.395(3) 0.1799(9) 0.104(6) Uani 0.485(18) 1 d . U P A -2
H2 H 0.0476 0.3918 0.1944 0.125 Uiso 0.485(18) 1 calc R . P A -2
C2AA C 0.4905(9) 0.0369(6) 0.9645(3) 0.0928(19) Uani 1 1 d . . . . .
C3 C 0.1481(14) 0.504(2) 0.1674(7) 0.086(4) Uani 0.515(18) 1 d . U P A 2
H3 H 0.0392 0.5742 0.1709 0.104 Uiso 0.515(18) 1 calc R . P A 2
C3AA C 0.5730(5) 0.3103(4) 0.2982(2) 0.0510(9) Uani 1 1 d . . . . .
C4 C 0.345(3) 0.365(3) 0.0826(16) 0.096(7) Uani 0.515(18) 1 d . U P A 2
H4 H 0.3752 0.3420 0.0291 0.115 Uiso 0.515(18) 1 calc R . P A 2
C4AA C 0.3603(7) 0.2742(5) 0.8551(2) 0.0694(12) Uani 1 1 d . . . . .
H4AA H 0.3057 0.3186 0.8989 0.083 Uiso 1 1 calc R . . . .
C5 C 0.475(2) 0.317(2) 0.1542(11) 0.089(6) Uani 0.515(18) 1 d . U P A 2
H5 H 0.5868 0.2556 0.1485 0.107 Uiso 0.515(18) 1 calc R . P A 2
C5AA C 0.4630(7) 0.1204(6) 0.8749(2) 0.0761(14) Uani 1 1 d . . . . .
C6 C 0.2754(13) 0.4608(18) 0.2311(7) 0.072(4) Uani 0.515(18) 1 d . U P A 2
H6 H 0.2530 0.5007 0.2797 0.086 Uiso 0.515(18) 1 calc R . P A 2
C6AA C 0.5380(7) 0.0583(5) 0.8097(3) 0.0836(16) Uani 1 1 d . . . . .
H6AA H 0.6048 -0.0440 0.8221 0.100 Uiso 1 1 calc R . . . .
C7 C 0.473(3) 0.376(2) 0.1364(14) 0.081(5) Uani 0.485(18) 1 d . U P A -2
H7 H 0.5852 0.3593 0.1214 0.097 Uiso 0.485(18) 1 calc R . P A -2
C7AA C 0.5150(6) 0.1467(4) 0.7250(2) 0.0608(11) Uani 1 1 d . . . . .
H7AA H 0.5668 0.1038 0.6802 0.073 Uiso 1 1 calc R . . . .
C8AA C 0.3959(4) 0.3895(4) 0.61407(19) 0.0385(7) Uani 1 1 d . . . . .
C10 C 0.4371(5) 0.3593(5) 0.2258(2) 0.0556(10) Uani 1 1 d . U . . .
C12 C 0.362(4) 0.411(3) 0.0795(17) 0.090(6) Uani 0.485(18) 1 d . U P A -2
H12 H 0.3927 0.4202 0.0218 0.108 Uiso 0.485(18) 1 calc R . P A -2
C13 C 0.1878(7) 0.4382(7) 0.0936(3) 0.0896(18) Uani 1 1 d . U . . .
C16 C 0.0564(8) 0.4809(9) 0.0273(3) 0.113(3) Uani 1 1 d . . . . .
C17 C 0.8817(7) 0.3653(5) 0.5808(3) 0.0724(14) Uani 1 1 d . . . . .
H17 H 0.8285 0.4649 0.5487 0.087 Uiso 1 1 calc R . . . .
C18 C 0.9982(7) 0.3320(5) 0.6482(3) 0.0792(15) Uani 1 1 d . . . . .
H18 H 1.0319 0.4055 0.6593 0.095 Uiso 1 1 calc R . . . .
C19 C 1.0652(6) 0.1881(5) 0.6997(3) 0.0685(12) Uani 1 1 d . . . . .
H19 H 1.1406 0.1629 0.7486 0.082 Uiso 1 1 calc R . . . .
C20 C 1.0199(5) 0.0822(4) 0.6784(2) 0.0519(9) Uani 1 1 d . . . . .
H20 H 1.0641 -0.0166 0.7126 0.062 Uiso 1 1 calc R . . . .
C21 C 0.9108(4) 0.1214(4) 0.6074(2) 0.0418(7) Uani 1 1 d . . . . .
C22 C 0.8568(4) 0.0186(4) 0.5764(2) 0.0406(7) Uani 1 1 d . . . . .
C23 C 0.9173(5) -0.1306(4) 0.6137(3) 0.0637(11) Uani 1 1 d . . . . .
H23 H 0.9973 -0.1739 0.6623 0.076 Uiso 1 1 calc R . . . .
C24 C 0.8574(7) -0.2159(5) 0.5780(4) 0.0873(17) Uani 1 1 d . . . . .
H24 H 0.8981 -0.3194 0.6018 0.105 Uiso 1 1 calc R . . . .
C25 C 0.7404(6) -0.1521(5) 0.5088(3) 0.0702(12) Uani 1 1 d . . . . .
H25 H 0.6955 -0.2093 0.4859 0.084 Uiso 1 1 calc R . . . .
C26 C 0.6901(5) -0.0051(4) 0.4738(2) 0.0508(8) Uani 1 1 d . . . . .
H26 H 0.6128 0.0391 0.4242 0.061 Uiso 1 1 calc R . . . .
N1 N 0.8408(4) 0.2634(3) 0.55878(19) 0.0472(7) Uani 1 1 d . . . . .
N2 N 0.7453(3) 0.0800(3) 0.50653(17) 0.0398(6) Uani 1 1 d . . . . .
O1 O 0.5155(4) 0.3282(4) 0.37144(15) 0.0585(7) Uani 1 1 d . . . . .
O2 O 0.7201(4) 0.2600(3) 0.28491(17) 0.0677(8) Uani 1 1 d . . . . .
O3 O 0.2915(3) 0.5218(3) 0.60146(15) 0.0521(6) Uani 1 1 d . . . . .
O4 O 0.4728(4) 0.3351(3) 0.55797(15) 0.0575(7) Uani 1 1 d . . . . .
Cu1 Cu 0.67650(5) 0.30141(4) 0.46137(2) 0.04041(19) 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
C0AA C1AA 1.374(5) . ?
C0AA C7AA 1.379(5) . ?
C0AA C8AA 1.521(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(17) . ?
C1 C3 1.697(18) . ?
C1 C6 1.010(18) . ?
C1 C10 1.375(15) . ?
C1AA H1AA 0.9500 . ?
C1AA C4AA 1.373(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.062(19) . ?
C2 C6 1.75(2) . ?
C2 C13 1.405(16) . ?
C2AA C2AA 1.174(9) 2_657 ?
C2AA C5AA 1.452(5) . ?
C3 H3 0.9500 . ?
C3 C6 1.380(14) . ?
C3 C13 1.477(14) . ?
C3AA C10 1.518(4) . ?
C3AA O1 1.294(5) . ?
C3AA O2 1.209(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.48(2) . ?
C4 C7 1.47(4) . ?
C4 C12 0.53(4) . ?
C4 C13 1.31(3) . ?
C4AA H4AA 0.9500 . ?
C4AA C5AA 1.431(7) . ?
C5 H5 0.9500 . ?
C5 C7 0.59(3) . ?
C5 C10 1.316(18) . ?
C5 C12 1.44(3) . ?
C5AA C6AA 1.379(7) . ?
C6 H6 0.9500 . ?
C6 C10 1.402(11) . ?
C6AA H6AA 0.9500 . ?
C6AA C7AA 1.404(5) . ?
C7 H7 0.9500 . ?
C7 C10 1.45(2) . ?
C7 C12 1.23(3) . ?
C7AA H7AA 0.9500 . ?
C8AA O3 1.273(4) . ?
C8AA O4 1.225(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.44(3) . ?
C13 C16 1.434(6) . ?
C16 C16 1.203(11) 2_565 ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C17 N1 1.333(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(5) . ?
C21 C22 1.478(5) . ?
C21 N1 1.364(4) . ?
C22 C23 1.377(5) . ?
C22 N2 1.349(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.357(6) . ?
C26 H26 0.9500 . ?
C26 N2 1.338(5) . ?
N1 Cu1 1.996(3) . ?
N2 Cu1 2.035(3) . ?
O1 Cu1 1.921(2) . ?
O3 Cu1 1.943(2) 2_666 ?
O4 Cu1 2.299(2) . ?
Cu1 O3 1.943(3) 2_666 ?

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
C1AA C0AA C7AA 119.1(3) . . ?
C1AA C0AA C8AA 120.8(3) . . ?
C7AA C0AA C8AA 120.0(3) . . ?
C2 C1 H1 118.0 . . ?
C2 C1 C3 38.7(8) . . ?
C2 C1 C10 124.0(11) . . ?
C3 C1 H1 125.0 . . ?
C6 C1 H1 107.8 . . ?
C6 C1 C2 93.0(15) . . ?
C6 C1 C3 54.4(11) . . ?
C6 C1 C10 70.1(14) . . ?
C10 C1 H1 118.0 . . ?
C10 C1 C3 104.0(12) . . ?
C0AA C1AA H1AA 118.8 . . ?
C4AA C1AA C0AA 122.3(4) . . ?
C4AA C1AA H1AA 118.8 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C6 35.3(8) . . ?
C1 C2 C13 117.7(13) . . ?
C3 C2 C1 87.4(16) . . ?
C3 C2 H2 110.0 . . ?
C3 C2 C6 52.2(11) . . ?
C3 C2 C13 72.0(15) . . ?
C6 C2 H2 127.3 . . ?
C13 C2 H2 121.1 . . ?
C13 C2 C6 101.0(12) . . ?
C2AA C2AA C5AA 175.8(10) 2_657 . ?
C1 C3 H3 131.3 . . ?
C2 C3 C1 53.9(11) . . ?
C2 C3 H3 113.7 . . ?
C2 C3 C6 90.4(13) . . ?
C2 C3 C13 64.8(12) . . ?
C6 C3 C1 36.5(7) . . ?
C6 C3 H3 121.3 . . ?
C6 C3 C13 117.4(9) . . ?
C13 C3 C1 96.8(9) . . ?
C13 C3 H3 121.3 . . ?
O1 C3AA C10 114.0(3) . . ?
O2 C3AA C10 120.5(3) . . ?
O2 C3AA O1 125.6(3) . . ?
C5 C4 H4 120.3 . . ?
C7 C4 H4 117.9 . . ?
C7 C4 C5 23.0(11) . . ?
C12 C4 H4 100.6 . . ?
C12 C4 C5 76(5) . . ?
C12 C4 C7 53(5) . . ?
C12 C4 C13 93(6) . . ?
C13 C4 H4 120.3 . . ?
C13 C4 C5 119.4(19) . . ?
C13 C4 C7 117(2) . . ?
C1AA C4AA H4AA 120.7 . . ?
C1AA C4AA C5AA 118.5(4) . . ?
C5AA C4AA H4AA 120.7 . . ?
C4 C5 H5 119.5 . . ?
C7 C5 C4 78(4) . . ?
C7 C5 H5 101.9 . . ?
C7 C5 C10 90(4) . . ?
C7 C5 C12 57(4) . . ?
C10 C5 C4 120.9(15) . . ?
C10 C5 H5 119.5 . . ?
C10 C5 C12 115.2(16) . . ?
C12 C5 C4 20.9(15) . . ?
C12 C5 H5 121.1 . . ?
C4AA C5AA C2AA 118.1(5) . . ?
C6AA C5AA C2AA 122.3(5) . . ?
C6AA C5AA C4AA 119.5(3) . . ?
C1 C6 C2 51.7(11) . . ?
C1 C6 C3 89.1(13) . . ?
C1 C6 H6 114.4 . . ?
C1 C6 C10 67.2(11) . . ?
C2 C6 H6 129.2 . . ?
C3 C6 C2 37.4(7) . . ?
C3 C6 H6 119.2 . . ?
C3 C6 C10 121.6(9) . . ?
C10 C6 C2 100.2(9) . . ?
C10 C6 H6 119.2 . . ?
C5AA C6AA H6AA 120.1 . . ?
C5AA C6AA C7AA 119.7(4) . . ?
C7AA C6AA H6AA 120.1 . . ?
C4 C7 H7 123.9 . . ?
C5 C7 C4 79(4) . . ?
C5 C7 H7 104.9 . . ?
C5 C7 C10 66(4) . . ?
C5 C7 C12 99(5) . . ?
C10 C7 C4 113.0(19) . . ?
C10 C7 H7 119.4 . . ?
C12 C7 C4 20.2(18) . . ?
C12 C7 H7 119.4 . . ?
C12 C7 C10 121(2) . . ?
C0AA C7AA C6AA 120.8(4) . . ?
C0AA C7AA H7AA 119.6 . . ?
C6AA C7AA H7AA 119.6 . . ?
O3 C8AA C0AA 115.3(3) . . ?
O4 C8AA C0AA 119.8(3) . . ?
O4 C8AA O3 124.9(3) . . ?
C1 C10 C3AA 121.1(6) . . ?
C1 C10 C6 42.6(7) . . ?
C1 C10 C7 114.6(11) . . ?
C5 C10 C1 106.2(12) . . ?
C5 C10 C3AA 120.0(8) . . ?
C5 C10 C6 119.4(8) . . ?
C5 C10 C7 24.0(12) . . ?
C6 C10 C3AA 120.3(5) . . ?
C6 C10 C7 109.2(9) . . ?
C7 C10 C3AA 122.6(10) . . ?
C4 C12 C5 83(5) . . ?
C4 C12 C7 107(6) . . ?
C4 C12 H12 98.1 . . ?
C4 C12 C13 65(6) . . ?
C5 C12 H12 124.3 . . ?
C7 C12 C5 23.7(16) . . ?
C7 C12 H12 117.6 . . ?
C7 C12 C13 125(2) . . ?
C13 C12 C5 113.2(19) . . ?
C13 C12 H12 117.6 . . ?
C2 C13 C3 43.1(8) . . ?
C2 C13 C12 115.3(12) . . ?
C2 C13 C16 118.6(8) . . ?
C4 C13 C2 110.4(13) . . ?
C4 C13 C3 119.3(11) . . ?
C4 C13 C12 21.5(16) . . ?
C4 C13 C16 121.4(11) . . ?
C12 C13 C3 107.3(12) . . ?
C16 C13 C3 118.1(6) . . ?
C16 C13 C12 125.2(11) . . ?
C16 C16 C13 178.4(10) 2_565 . ?
C18 C17 H17 118.7 . . ?
N1 C17 H17 118.7 . . ?
N1 C17 C18 122.7(4) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(4) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 124.7(3) . . ?
N1 C21 C20 121.6(3) . . ?
N1 C21 C22 113.8(3) . . ?
C23 C22 C21 123.4(3) . . ?
N2 C22 C21 115.4(3) . . ?
N2 C22 C23 121.2(3) . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.8(4) . . ?
C24 C23 H23 121.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 118.7 . . ?
N2 C26 C25 122.5(4) . . ?
N2 C26 H26 118.7 . . ?
C17 N1 C21 118.8(3) . . ?
C17 N1 Cu1 125.3(3) . . ?
C21 N1 Cu1 115.9(2) . . ?
C22 N2 Cu1 114.3(2) . . ?
C26 N2 C22 119.5(3) . . ?
C26 N2 Cu1 126.3(2) . . ?
C3AA O1 Cu1 116.7(2) . . ?
C8AA O3 Cu1 127.2(2) . 2_666 ?
C8AA O4 Cu1 153.9(2) . . ?
N1 Cu1 N2 80.59(11) . . ?
N1 Cu1 O4 87.14(12) . . ?
N2 Cu1 O4 89.22(10) . . ?
O1 Cu1 N1 176.61(11) . . ?
O1 Cu1 N2 96.46(12) . . ?
O1 Cu1 O3 90.39(12) . 2_666 ?
O1 Cu1 O4 91.18(11) . . ?
O3 Cu1 N1 92.99(12) 2_666 . ?
O3 Cu1 N2 154.23(12) 2_666 . ?
O3 Cu1 O4 115.53(11) 2_666 . ?

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
C0AA C1AA C4AA C5AA 0.8(7) . . . . ?
C0AA C8AA O3 Cu1 133.5(3) . . . 2_666 ?
C0AA C8AA O4 Cu1 -109.0(5) . . . . ?
C1 C2 C3 C6 -0.1(12) . . . . ?
C1 C2 C3 C13 120.3(10) . . . . ?
C1 C2 C6 C3 180(2) . . . . ?
C1 C2 C6 C10 49.9(12) . . . . ?
C1 C2 C13 C3 -77.1(18) . . . . ?
C1 C2 C13 C4 34(2) . . . . ?
C1 C2 C13 C12 12(2) . . . . ?
C1 C2 C13 C16 -178.9(13) . . . . ?
C1 C3 C6 C2 -0.1(17) . . . . ?
C1 C3 C6 C10 62.3(13) . . . . ?
C1 C3 C13 C2 44.6(11) . . . . ?
C1 C3 C13 C4 -44.6(17) . . . . ?
C1 C3 C13 C12 -64.1(14) . . . . ?
C1 C3 C13 C16 147.5(9) . . . . ?
C1 C6 C10 C3AA -104.4(11) . . . . ?
C1 C6 C10 C5 82.0(16) . . . . ?
C1 C6 C10 C7 105.9(14) . . . . ?
C1AA C0AA C7AA C6AA -0.5(7) . . . . ?
C1AA C0AA C8AA O3 -6.7(5) . . . . ?
C1AA C0AA C8AA O4 175.4(4) . . . . ?
C1AA C4AA C5AA C2AA 175.9(5) . . . . ?
C1AA C4AA C5AA C6AA -1.4(8) . . . . ?
C2 C1 C3 C6 180(2) . . . . ?
C2 C1 C3 C13 -51.9(13) . . . . ?
C2 C1 C6 C3 -0.1(13) . . . . ?
C2 C1 C6 C10 -125.2(10) . . . . ?
C2 C1 C10 C3AA -177.7(14) . . . . ?
C2 C1 C10 C5 -36(2) . . . . ?
C2 C1 C10 C6 79.9(19) . . . . ?
C2 C1 C10 C7 -12(2) . . . . ?
C2 C3 C6 C1 0.1(17) . . . . ?
C2 C3 C6 C10 62.5(18) . . . . ?
C2 C3 C13 C4 -89.2(18) . . . . ?
C2 C3 C13 C12 -108.8(16) . . . . ?
C2 C3 C13 C16 102.8(12) . . . . ?
C2 C6 C10 C1 -40.6(10) . . . . ?
C2 C6 C10 C3AA -145.0(7) . . . . ?
C2 C6 C10 C5 41.3(16) . . . . ?
C2 C6 C10 C7 65.2(13) . . . . ?
C2AA C5AA C6AA C7AA -176.1(6) . . . . ?
C3 C1 C2 C6 -0.1(17) . . . . ?
C3 C1 C2 C13 68.1(18) . . . . ?
C3 C1 C6 C2 0.1(13) . . . . ?
C3 C1 C6 C10 -125.1(7) . . . . ?
C3 C1 C10 C3AA 145.7(7) . . . . ?
C3 C1 C10 C5 -72.8(12) . . . . ?
C3 C1 C10 C6 43.2(10) . . . . ?
C3 C1 C10 C7 -48.8(15) . . . . ?
C3 C2 C6 C1 -180(2) . . . . ?
C3 C2 C6 C10 -129.9(15) . . . . ?
C3 C2 C13 C4 111.5(15) . . . . ?
C3 C2 C13 C12 88.7(16) . . . . ?
C3 C2 C13 C16 -101.8(12) . . . . ?
C3 C6 C10 C1 -73.8(15) . . . . ?
C3 C6 C10 C3AA -178.2(10) . . . . ?
C3 C6 C10 C5 8(2) . . . . ?
C3 C6 C10 C7 32.0(18) . . . . ?
C4 C5 C7 C10 121.6(14) . . . . ?
C4 C5 C7 C12 1(3) . . . . ?
C4 C5 C10 C1 39(2) . . . . ?
C4 C5 C10 C3AA -179.4(14) . . . . ?
C4 C5 C10 C6 -6(2) . . . . ?
C4 C5 C10 C7 -76(3) . . . . ?
C4 C5 C12 C7 -176(7) . . . . ?
C4 C5 C12 C13 59(5) . . . . ?
C4 C7 C10 C1 -9(2) . . . . ?
C4 C7 C10 C3AA 156.7(13) . . . . ?
C4 C7 C10 C5 65(4) . . . . ?
C4 C7 C10 C6 -54.4(19) . . . . ?
C4 C7 C12 C5 4(8) . . . . ?
C4 C7 C12 C13 71(6) . . . . ?
C4 C12 C13 C2 82(5) . . . . ?
C4 C12 C13 C3 127(5) . . . . ?
C4 C12 C13 C16 -87(5) . . . . ?
C4AA C5AA C6AA C7AA 1.0(9) . . . . ?
C5 C4 C7 C10 -57(3) . . . . ?
C5 C4 C7 C12 -176(8) . . . . ?
C5 C4 C12 C7 2(3) . . . . ?
C5 C4 C12 C13 -119.5(15) . . . . ?
C5 C4 C13 C2 -32(2) . . . . ?
C5 C4 C13 C3 15(3) . . . . ?
C5 C4 C13 C12 76(5) . . . . ?
C5 C4 C13 C16 -177.2(14) . . . . ?
C5 C7 C10 C1 -74(4) . . . . ?
C5 C7 C10 C3AA 91(4) . . . . ?
C5 C7 C10 C6 -120(4) . . . . ?
C5 C7 C12 C4 -4(8) . . . . ?
C5 C7 C12 C13 67(5) . . . . ?
C5 C12 C13 C2 12(2) . . . . ?
C5 C12 C13 C3 57(2) . . . . ?
C5 C12 C13 C4 -70(5) . . . . ?
C5 C12 C13 C16 -157.2(14) . . . . ?
C5AA C6AA C7AA C0AA -0.1(8) . . . . ?
C6 C1 C2 C3 0.1(17) . . . . ?
C6 C1 C2 C13 68(2) . . . . ?
C6 C1 C3 C2 -180(2) . . . . ?
C6 C1 C3 C13 128.2(14) . . . . ?
C6 C1 C10 C3AA 102.4(11) . . . . ?
C6 C1 C10 C5 -116.1(12) . . . . ?
C6 C1 C10 C7 -92.1(13) . . . . ?
C6 C2 C3 C1 0.1(12) . . . . ?
C6 C2 C3 C13 120.3(8) . . . . ?
C6 C2 C13 C3 -44.0(10) . . . . ?
C6 C2 C13 C4 67.5(15) . . . . ?
C6 C2 C13 C12 44.7(16) . . . . ?
C6 C2 C13 C16 -145.8(7) . . . . ?
C6 C3 C13 C2 76.4(15) . . . . ?
C6 C3 C13 C4 -13(2) . . . . ?
C6 C3 C13 C12 -32.3(18) . . . . ?
C6 C3 C13 C16 179.3(11) . . . . ?
C7 C4 C5 C10 83(4) . . . . ?
C7 C4 C5 C12 4(6) . . . . ?
C7 C4 C12 C5 -2(3) . . . . ?
C7 C4 C12 C13 -121(3) . . . . ?
C7 C4 C13 C2 -58(2) . . . . ?
C7 C4 C13 C3 -11(3) . . . . ?
C7 C4 C13 C12 50(4) . . . . ?
C7 C4 C13 C16 156.9(14) . . . . ?
C7 C5 C10 C1 115(4) . . . . ?
C7 C5 C10 C3AA -103(4) . . . . ?
C7 C5 C10 C6 70(4) . . . . ?
C7 C5 C12 C4 176(7) . . . . ?
C7 C5 C12 C13 -125(4) . . . . ?
C7 C12 C13 C2 -12(3) . . . . ?
C7 C12 C13 C3 34(3) . . . . ?
C7 C12 C13 C4 -94(6) . . . . ?
C7 C12 C13 C16 179.1(18) . . . . ?
C7AA C0AA C1AA C4AA 0.1(6) . . . . ?
C7AA C0AA C8AA O3 173.5(4) . . . . ?
C7AA C0AA C8AA O4 -4.5(5) . . . . ?
C8AA C0AA C1AA C4AA -179.7(4) . . . . ?
C8AA C0AA C7AA C6AA 179.4(4) . . . . ?
C10 C1 C2 C3 -68(2) . . . . ?
C10 C1 C2 C6 -68.0(18) . . . . ?
C10 C1 C2 C13 0(3) . . . . ?
C10 C1 C3 C2 127.7(17) . . . . ?
C10 C1 C3 C6 -52.4(12) . . . . ?
C10 C1 C3 C13 75.8(11) . . . . ?
C10 C1 C6 C2 125.2(10) . . . . ?
C10 C1 C6 C3 125.1(7) . . . . ?
C10 C3AA O1 Cu1 -169.6(3) . . . . ?
C10 C5 C7 C4 -121.6(14) . . . . ?
C10 C5 C7 C12 -120(2) . . . . ?
C10 C5 C12 C4 -111(6) . . . . ?
C10 C5 C12 C7 73(4) . . . . ?
C10 C5 C12 C13 -52(3) . . . . ?
C10 C7 C12 C4 -71(7) . . . . ?
C10 C7 C12 C5 -67(4) . . . . ?
C10 C7 C12 C13 0(3) . . . . ?
C12 C4 C5 C7 -4(6) . . . . ?
C12 C4 C5 C10 80(6) . . . . ?
C12 C4 C7 C5 176(8) . . . . ?
C12 C4 C7 C10 118(7) . . . . ?
C12 C4 C13 C2 -107(5) . . . . ?
C12 C4 C13 C3 -60(6) . . . . ?
C12 C4 C13 C16 107(5) . . . . ?
C12 C5 C7 C4 -1(3) . . . . ?
C12 C5 C7 C10 120(2) . . . . ?
C12 C5 C10 C1 61(2) . . . . ?
C12 C5 C10 C3AA -156.7(15) . . . . ?
C12 C5 C10 C6 17(2) . . . . ?
C12 C5 C10 C7 -53(3) . . . . ?
C12 C7 C10 C1 12(2) . . . . ?
C12 C7 C10 C3AA 177.5(16) . . . . ?
C12 C7 C10 C5 86(5) . . . . ?
C12 C7 C10 C6 -34(2) . . . . ?
C13 C2 C3 C1 -120.3(10) . . . . ?
C13 C2 C3 C6 -120.3(8) . . . . ?
C13 C2 C6 C1 -123.1(17) . . . . ?
C13 C2 C6 C3 56.7(14) . . . . ?
C13 C2 C6 C10 -73.2(11) . . . . ?
C13 C3 C6 C1 -61.5(17) . . . . ?
C13 C3 C6 C2 -61.6(14) . . . . ?
C13 C3 C6 C10 1(2) . . . . ?
C13 C4 C5 C7 -89(4) . . . . ?
C13 C4 C5 C10 -6(3) . . . . ?
C13 C4 C5 C12 -86(6) . . . . ?
C13 C4 C7 C5 103(4) . . . . ?
C13 C4 C7 C10 46(2) . . . . ?
C13 C4 C7 C12 -73(6) . . . . ?
C13 C4 C12 C5 119.5(15) . . . . ?
C13 C4 C12 C7 121(3) . . . . ?
C17 C18 C19 C20 3.7(8) . . . . ?
C18 C17 N1 C21 3.2(8) . . . . ?
C18 C17 N1 Cu1 -179.1(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 C22 178.1(4) . . . . ?
C19 C20 C21 N1 -2.3(6) . . . . ?
C20 C21 C22 C23 -3.2(6) . . . . ?
C20 C21 C22 N2 178.4(3) . . . . ?
C20 C21 N1 C17 0.8(6) . . . . ?
C20 C21 N1 Cu1 -177.1(3) . . . . ?
C21 C22 C23 C24 -179.5(4) . . . . ?
C21 C22 N2 C26 179.7(3) . . . . ?
C21 C22 N2 Cu1 -0.6(4) . . . . ?
C22 C21 N1 C17 -179.6(4) . . . . ?
C22 C21 N1 Cu1 2.5(4) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?
C23 C22 N2 C26 1.2(5) . . . . ?
C23 C22 N2 Cu1 -179.1(3) . . . . ?
C23 C24 C25 C26 2.8(8) . . . . ?
C24 C25 C26 N2 -2.8(7) . . . . ?
C25 C26 N2 C22 0.8(6) . . . . ?
C25 C26 N2 Cu1 -178.9(3) . . . . ?
N1 C17 C18 C19 -5.4(9) . . . . ?
N1 C21 C22 C23 177.2(4) . . . . ?
N1 C21 C22 N2 -1.2(4) . . . . ?
N2 C22 C23 C24 -1.1(6) . . . . ?
O1 C3AA C10 C1 -28.1(13) . . . . ?
O1 C3AA C10 C5 -164.5(12) . . . . ?
O1 C3AA C10 C6 21.9(10) . . . . ?
O1 C3AA C10 C7 167.6(11) . . . . ?
O2 C3AA C10 C1 152.0(12) . . . . ?
O2 C3AA C10 C5 15.7(13) . . . . ?
O2 C3AA C10 C6 -157.9(9) . . . . ?
O2 C3AA C10 C7 -12.3(12) . . . . ?
O2 C3AA O1 Cu1 10.2(6) . . . . ?
O3 C8AA O4 Cu1 73.2(7) . . . . ?
O4 C8AA O3 Cu1 -48.7(5) . . . 2_666 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1049567'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;
_audit_creation_date             2015-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H40 Co3 N4 O12, 3(C3 H7 N O), H2 O'
_chemical_formula_sum            'C77 H63 Co3 N7 O16'
_chemical_formula_weight         1519.13
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   25.938(3)
_cell_length_b                   18.158(2)
_cell_length_c                   16.7929(19)
_cell_angle_alpha                90
_cell_angle_beta                 116.945(2)
_cell_angle_gamma                90
_cell_volume                     7050.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20587
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.022
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                9933
_reflns_number_total             10905
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Flack x determined using 3354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         10905
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1757
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H16A(0.075) H16B(0.075) H3(0.027) H4(0.031) H6(0.029) H7(0.025)
 H11(0.029) H12(0.025) H14(0.025) H15(0.028) H19(0.026) H20(0.03) H22(0.027)
 H23(0.024) H27(0.032) H28(0.025) H30(0.025) H31(0.027) H35(0.023) H36(0.025)
 H38(0.034) H39(0.028) H43(0.044) H44(0.033) H46(0.033) H47(0.038) H49(0.035)
 H50(0.037) H51(0.04) H52(0.035) H55(0.037) H56(0.041) H57(0.042) H58(0.035)
 H59(0.032) H60(0.03) H61(0.031) H62(0.032) H65(0.034) H66(0.039) H67(0.041)
 H68(0.032) H69(0.047) H70A(0.108) H70B(0.108) H70C(0.108) H71A(0.073)
 H71B(0.073) H71C(0.073) H72(0.039) H73A(0.095) H73B(0.095) H73C(0.095)
 H74A(0.1) H74B(0.1) H74C(0.1) H75(0.044) H76A(0.076) H76B(0.076) H76C(0.076)
 H77A(0.05) H77B(0.05) H77C(0.05)
 Fixed X: H16A(0.3114) H16B(0.2968) H3(0.3645) H4(0.3471) H6(0.2674)
 H7(0.2842) H11(0.3304) H12(0.3164) H14(0.2) H15(0.2152) H19(0.5406)
 H20(0.5915) H22(0.4438) H23(0.3917) H27(0.6814) H28(0.7171) H30(0.5623)
 H31(0.5236) H35(0.342) H36(0.4178) H38(0.5329) H39(0.4563) H43(0.5818)
 H44(0.6521) H46(0.7272) H47(0.6557) H49(0.2288) H50(0.2171) H51(0.1765)
 H52(0.1513) H55(0.1354) H56(0.1274) H57(0.1528) H58(0.1847) H59(0.3192)
 H60(0.3125) H61(0.353) H62(0.3974) H65(0.4331) H66(0.4689) H67(0.4582)
 H68(0.4188) H69(0.1092) H70A(-0.0145) H70B(0.009) H70C(-0.0373) H71A(0.0779)
 H71B(0.0088) H71C(0.0396) H72(0.0254) H73A(-0.0635) H73B(-0.0134) H73C(-
 0.0424) H74A(0.0954) H74B(0.0741) H74C(0.0881) H75(0.3672) H76A(0.491)
 H76B(0.524) H76C(0.5272) H77A(0.4299) H77B(0.4983) H77C(0.4634)
 Fixed Y: H16A(0.4802) H16B(0.4192) H3(0.4914) H4(0.3664) H6(0.4136)
 H7(0.5393) H11(0.1247) H12(-0.0032) H14(0.0397) H15(0.1657) H19(0.7908)
 H20(0.8722) H22(0.9886) H23(0.905) H27(1.0563) H28(1.1324) H30(1.2355)
 H31(1.1568) H35(0.7682) H36(0.7504) H38(0.7722) H39(0.789) H43(0.6611)
 H44(0.6718) H46(0.8387) H47(0.8307) H49(0.6421) H50(0.5481) H51(0.579)
 H52(0.7019) H55(0.8183) H56(0.9466) H57(1.0228) H58(0.9693) H59(0.883)
 H60(0.992) H61(0.9954) H62(0.8895) H65(0.7855) H66(0.6689) H67(0.5687)
 H68(0.5908) H69(0.9381) H70A(1.041) H70B(1.0647) H70C(0.9995) H71A(0.8818)
 H71B(0.8784) H71C(0.9295) H72(0.6029) H73A(0.5578) H73B(0.5258) H73C(0.4745)
 H74A(0.5429) H74B(0.471) H74C(0.545) H75(0.6111) H76A(0.5442) H76B(0.5385)
 H76C(0.6129) H77A(0.6781) H77B(0.6697) H77C(0.6111)
 Fixed Z: H16A(0.0737) H16B(0.0356) H3(0.4846) H4(0.4534) H6(0.1878)
 H7(0.2206) H11(0.3948) H12(0.366) H14(0.1098) H15(0.136) H19(0.4879)
 H20(0.4438) H22(0.3023) H23(0.3443) H27(0.3426) H28(0.2668) H30(0.1441)
 H31(0.2156) H35(-0.0007) H36(-0.0377) H38(0.2267) H39(0.2605) H43(-0.0784)
 H44(-0.1296) H46(0.0449) H47(0.0942) H49(0.0653) H50(-0.0377) H51(-0.1909)
 H52(-0.2355) H55(-0.2643) H56(-0.2848) H57(-0.1593) H58(-0.0175) H59(0.459)
 H60(0.5283) H61(0.6834) H62(0.7671) H65(0.8332) H66(0.896) H67(0.7986)
 H68(0.6456) H69(0.0425) H70A(-0.0261) H70B(0.0762) H70C(0.036) H71A(0.1344)
 H71B(0.0813) H71C(0.1679) H72(0.4563) H73A(0.5482) H73B(0.6392) H73C(0.5524)
 H74A(0.5692) H74B(0.6011) H74C(0.6589) H75(0.2096) H76A(0.2122) H76B(0.3188)
 H76C(0.2702) H77A(0.3331) H77B(0.3698) H77C(0.3979)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.37050(4) 0.72123(5) 0.51337(6) 0.0146(2) Uani 1 1 d . . . . .
Co2 Co 0.29643(4) 0.76828(5) 0.29557(6) 0.0118(2) Uani 1 1 d . . . . .
Co3 Co 0.21186(4) 0.81194(5) 0.06896(6) 0.0141(2) Uani 1 1 d . . . . .
O1 O 0.3745(2) 0.6220(3) 0.4605(3) 0.0168(11) Uani 1 1 d . . . . .
O2 O 0.3143(2) 0.6547(3) 0.3186(4) 0.0167(11) Uani 1 1 d . . . . .
O3 O 0.2828(2) -0.1187(3) 0.2773(4) 0.0191(11) Uani 1 1 d . . . . .
O4 O 0.2158(2) -0.0937(3) 0.1360(4) 0.0204(11) Uani 1 1 d . . . . .
O5 O 0.4563(2) 0.7513(3) 0.5226(4) 0.0211(12) Uani 1 1 d . . . . .
O6 O 0.3738(2) 0.7904(3) 0.4143(3) 0.0173(11) Uani 1 1 d . . . . .
O7 O 0.7215(2) 1.2408(3) 0.1764(4) 0.0190(12) Uani 1 1 d . . . . .
O8 O 0.6339(2) 1.2763(3) 0.0827(4) 0.0191(11) Uani 1 1 d . . . . .
O9 O 0.3471(2) 0.7670(3) 0.2282(4) 0.0205(12) Uani 1 1 d . . . . .
O10 O 0.2955(2) 0.8148(3) 0.0910(4) 0.0232(12) Uani 1 1 d . . . . .
O11 O 0.7863(2) 0.8042(3) -0.0238(4) 0.0231(12) Uani 1 1 d . . . . .
O12 O 0.7437(2) 0.7227(3) -0.1353(4) 0.0201(11) Uani 1 1 d . . . . .
O13 O 0.0803(4) 1.0232(4) -0.0240(7) 0.062(2) Uani 1 1 d . . . . .
O14 O -0.0530(3) 0.6084(4) 0.4233(4) 0.0432(18) Uani 1 1 d . . . . .
O15 O 0.3887(4) 0.5487(4) 0.1402(5) 0.056(2) Uani 1 1 d . . . . .
O16 O 0.2825(3) 0.4544(4) 0.0489(6) 0.0500(19) Uani 1 1 d . . . . .
H16A H 0.3114 0.4802 0.0737 0.075 Uiso 1 1 d R . . . .
H16B H 0.2968 0.4192 0.0356 0.075 Uiso 1 1 d R . . . .
N1 N 0.1989(3) 0.7236(3) -0.0215(5) 0.0237(15) Uani 1 1 d . . . . .
N2 N 0.1794(3) 0.8652(3) -0.0569(4) 0.0207(14) Uani 1 1 d . . . . .
N3 N 0.3599(3) 0.8239(3) 0.5691(5) 0.0199(14) Uani 1 1 d . . . . .
N4 N 0.4044(3) 0.6979(3) 0.6494(5) 0.0202(14) Uani 1 1 d . . . . .
N5 N 0.0424(3) 0.9707(4) 0.0597(5) 0.0332(18) Uani 1 1 d . . . . .
N6 N 0.0126(3) 0.5485(4) 0.5471(6) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.4523(3) 0.5981(4) 0.2726(5) 0.0295(16) Uani 1 1 d . . . . .
C1 C 0.3397(3) 0.6088(4) 0.3808(5) 0.0166(15) Uani 1 1 d . . . . .
C2 C 0.3272(3) 0.5275(4) 0.3578(5) 0.0169(15) Uani 1 1 d . . . . .
C3 C 0.3446(3) 0.4757(4) 0.4241(5) 0.0222(17) Uani 1 1 d . . . . .
H3 H 0.3645 0.4914 0.4846 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3342(3) 0.4012(4) 0.4060(6) 0.0256(18) Uani 1 1 d . . . . .
H4 H 0.3471 0.3664 0.4534 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3045(3) 0.3778(4) 0.3174(6) 0.0242(18) Uani 1 1 d . . . . .
C6 C 0.2867(4) 0.4295(4) 0.2482(6) 0.0239(17) Uani 1 1 d . . . . .
H6 H 0.2674 0.4136 0.1878 0.029 Uiso 1 1 calc R . . . .
C7 C 0.2971(3) 0.5042(4) 0.2676(5) 0.0210(16) Uani 1 1 d . . . . .
H7 H 0.2842 0.5393 0.2206 0.025 Uiso 1 1 calc R . . . .
C8 C 0.2934(4) 0.3001(4) 0.2971(6) 0.0265(19) Uani 1 1 d . . . . .
C9 C 0.2853(4) 0.2356(5) 0.2832(6) 0.0268(18) Uani 1 1 d . . . . .
C10 C 0.2752(3) 0.1581(4) 0.2675(6) 0.0259(19) Uani 1 1 d . . . . .
C11 C 0.3048(4) 0.1076(4) 0.3367(6) 0.0243(17) Uani 1 1 d . . . . .
H11 H 0.3304 0.1247 0.3948 0.029 Uiso 1 1 calc R . . . .
C12 C 0.2962(3) 0.0311(4) 0.3195(5) 0.0205(16) Uani 1 1 d . . . . .
H12 H 0.3164 -0.0032 0.3660 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2580(3) 0.0059(4) 0.2338(5) 0.0185(15) Uani 1 1 d . . . . .
C14 C 0.2273(3) 0.0567(4) 0.1670(5) 0.0204(16) Uani 1 1 d . . . . .
H14 H 0.2000 0.0397 0.1098 0.025 Uiso 1 1 calc R . . . .
C15 C 0.2359(3) 0.1318(4) 0.1827(6) 0.0237(17) Uani 1 1 d . . . . .
H15 H 0.2152 0.1657 0.1360 0.028 Uiso 1 1 calc R . . . .
C16 C 0.2514(3) -0.0756(4) 0.2143(5) 0.0146(14) Uani 1 1 d . . . . .
C17 C 0.4300(3) 0.7901(4) 0.4530(5) 0.0147(14) Uani 1 1 d . . . . .
C18 C 0.4615(3) 0.8395(4) 0.4200(5) 0.0155(14) Uani 1 1 d . . . . .
C19 C 0.5210(3) 0.8308(4) 0.4496(5) 0.0216(16) Uani 1 1 d . . . . .
H19 H 0.5406 0.7908 0.4879 0.026 Uiso 1 1 calc R . . . .
C20 C 0.5513(3) 0.8792(4) 0.4241(6) 0.0246(17) Uani 1 1 d . . . . .
H20 H 0.5915 0.8722 0.4438 0.030 Uiso 1 1 calc R . . . .
C21 C 0.5228(3) 0.9394(4) 0.3685(6) 0.0239(17) Uani 1 1 d . . . . .
C22 C 0.4633(3) 0.9481(4) 0.3397(5) 0.0223(16) Uani 1 1 d . . . . .
H22 H 0.4438 0.9886 0.3023 0.027 Uiso 1 1 calc R . . . .
C23 C 0.4321(3) 0.8986(4) 0.3646(5) 0.0197(15) Uani 1 1 d . . . . .
H23 H 0.3917 0.9050 0.3443 0.024 Uiso 1 1 calc R . . . .
C24 C 0.5532(3) 0.9937(4) 0.3439(6) 0.0261(18) Uani 1 1 d . . . . .
C25 C 0.5738(3) 1.0426(5) 0.3198(6) 0.0273(18) Uani 1 1 d . . . . .
C26 C 0.5987(3) 1.0957(4) 0.2830(5) 0.0209(16) Uani 1 1 d . . . . .
C27 C 0.6566(4) 1.0912(4) 0.3005(6) 0.0267(18) Uani 1 1 d . . . . .
H27 H 0.6814 1.0563 0.3426 0.032 Uiso 1 1 calc R . . . .
C28 C 0.6782(3) 1.1374(4) 0.2569(5) 0.0209(16) Uani 1 1 d . . . . .
H28 H 0.7171 1.1324 0.2668 0.025 Uiso 1 1 calc R . . . .
C29 C 0.6423(3) 1.1915(4) 0.1981(5) 0.0141(14) Uani 1 1 d . . . . .
C30 C 0.5860(3) 1.1983(4) 0.1834(5) 0.0207(16) Uani 1 1 d . . . . .
H30 H 0.5623 1.2355 0.1441 0.025 Uiso 1 1 calc R . . . .
C31 C 0.5625(3) 1.1514(4) 0.2254(5) 0.0221(16) Uani 1 1 d . . . . .
H31 H 0.5236 1.1568 0.2156 0.027 Uiso 1 1 calc R . . . .
C32 C 0.6666(3) 1.2403(3) 0.1508(5) 0.0122(13) Uani 1 1 d . U . . .
C33 C 0.3410(3) 0.7886(4) 0.1537(5) 0.0144(14) Uani 1 1 d . . . . .
C34 C 0.3916(3) 0.7789(4) 0.1332(5) 0.0182(15) Uani 1 1 d . . . . .
C35 C 0.3808(3) 0.7682(4) 0.0451(5) 0.0189(16) Uani 1 1 d . . . . .
H35 H 0.3420 0.7682 -0.0007 0.023 Uiso 1 1 calc R . . . .
C36 C 0.4258(3) 0.7577(4) 0.0228(6) 0.0208(15) Uani 1 1 d . . . . .
H36 H 0.4178 0.7504 -0.0377 0.025 Uiso 1 1 calc R . . . .
C37 C 0.4840(3) 0.7578(4) 0.0916(6) 0.0203(15) Uani 1 1 d . . . . .
C38 C 0.4943(4) 0.7706(5) 0.1803(6) 0.0281(18) Uani 1 1 d . . . . .
H38 H 0.5329 0.7722 0.2267 0.034 Uiso 1 1 calc R . . . .
C39 C 0.4488(3) 0.7807(5) 0.2003(6) 0.0235(17) Uani 1 1 d . . . . .
H39 H 0.4563 0.7890 0.2605 0.028 Uiso 1 1 calc R . . . .
C40 C 0.5302(4) 0.7489(5) 0.0674(6) 0.0252(17) Uani 1 1 d . . . . .
C41 C 0.5663(3) 0.7444(5) 0.0406(6) 0.0227(16) Uani 1 1 d . . . . .
C42 C 0.6103(3) 0.7462(4) 0.0103(6) 0.0233(16) Uani 1 1 d . . . . .
C43 C 0.6107(4) 0.6981(5) -0.0542(7) 0.036(2) Uani 1 1 d . . . . .
H43 H 0.5818 0.6611 -0.0784 0.044 Uiso 1 1 calc R . . . .
C44 C 0.6531(3) 0.7037(5) -0.0840(6) 0.0276(18) Uani 1 1 d . . . . .
H44 H 0.6521 0.6718 -0.1296 0.033 Uiso 1 1 calc R . . . .
C45 C 0.6971(3) 0.7567(4) -0.0459(5) 0.0171(15) Uani 1 1 d . . . . .
C46 C 0.6974(4) 0.8030(5) 0.0192(7) 0.0274(18) Uani 1 1 d . . . . .
H46 H 0.7272 0.8387 0.0449 0.033 Uiso 1 1 calc R . . . .
C47 C 0.6546(4) 0.7986(5) 0.0488(7) 0.0316(19) Uani 1 1 d . . . . .
H47 H 0.6557 0.8307 0.0942 0.038 Uiso 1 1 calc R . . . .
C48 C 0.7455(3) 0.7614(4) -0.0724(5) 0.0153(14) Uani 1 1 d . . . . .
C49 C 0.2132(3) 0.6539(4) 0.0036(7) 0.0288(19) Uani 1 1 d . . . . .
H49 H 0.2288 0.6421 0.0653 0.035 Uiso 1 1 calc R . . . .
C50 C 0.2062(4) 0.5974(4) -0.0572(7) 0.0310(19) Uani 1 1 d . . . . .
H50 H 0.2171 0.5481 -0.0377 0.037 Uiso 1 1 calc R . . . .
C51 C 0.1823(4) 0.6160(5) -0.1476(7) 0.033(2) Uani 1 1 d . . . . .
H51 H 0.1765 0.5790 -0.1909 0.040 Uiso 1 1 calc R . . . .
C52 C 0.1673(4) 0.6884(5) -0.1743(6) 0.0292(19) Uani 1 1 d . . . . .
H52 H 0.1513 0.7019 -0.2355 0.035 Uiso 1 1 calc R . . . .
C53 C 0.1765(3) 0.7409(4) -0.1079(6) 0.0225(17) Uani 1 1 d . . . . .
C54 C 0.1658(3) 0.8213(4) -0.1290(5) 0.0228(17) Uani 1 1 d . . . . .
C55 C 0.1457(4) 0.8502(5) -0.2146(6) 0.031(2) Uani 1 1 d . . . . .
H55 H 0.1354 0.8183 -0.2643 0.037 Uiso 1 1 calc R . . . .
C56 C 0.1407(4) 0.9259(5) -0.2268(6) 0.034(2) Uani 1 1 d . . . . .
H56 H 0.1274 0.9466 -0.2848 0.041 Uiso 1 1 calc R . . . .
C57 C 0.1556(4) 0.9707(5) -0.1528(7) 0.035(2) Uani 1 1 d . . . . .
H57 H 0.1528 1.0228 -0.1593 0.042 Uiso 1 1 calc R . . . .
C58 C 0.1748(4) 0.9385(5) -0.0681(6) 0.0293(18) Uani 1 1 d . . . . .
H58 H 0.1847 0.9693 -0.0175 0.035 Uiso 1 1 calc R . . . .
C59 C 0.3349(4) 0.8845(4) 0.5222(6) 0.0265(18) Uani 1 1 d . . . . .
H59 H 0.3192 0.8830 0.4590 0.032 Uiso 1 1 calc R . . . .
C60 C 0.3311(4) 0.9498(4) 0.5629(6) 0.0253(17) Uani 1 1 d . . . . .
H60 H 0.3125 0.9920 0.5283 0.030 Uiso 1 1 calc R . . . .
C61 C 0.3547(3) 0.9514(4) 0.6540(6) 0.0258(17) Uani 1 1 d . . . . .
H61 H 0.3530 0.9954 0.6834 0.031 Uiso 1 1 calc R . . . .
C62 C 0.3811(4) 0.8893(4) 0.7038(6) 0.0263(18) Uani 1 1 d . . . . .
H62 H 0.3974 0.8895 0.7671 0.032 Uiso 1 1 calc R . . . .
C63 C 0.3828(3) 0.8258(4) 0.6567(6) 0.0218(16) Uani 1 1 d . . . . .
C64 C 0.4082(3) 0.7546(4) 0.7028(5) 0.0186(15) Uani 1 1 d . . . . .
C65 C 0.4314(4) 0.7452(5) 0.7961(6) 0.0283(18) Uani 1 1 d . . . . .
H65 H 0.4331 0.7855 0.8332 0.034 Uiso 1 1 calc R . . . .
C66 C 0.4517(4) 0.6760(5) 0.8332(6) 0.033(2) Uani 1 1 d . . . . .
H66 H 0.4689 0.6689 0.8960 0.039 Uiso 1 1 calc R . . . .
C67 C 0.4461(4) 0.6168(5) 0.7757(6) 0.034(2) Uani 1 1 d . . . . .
H67 H 0.4582 0.5687 0.7986 0.041 Uiso 1 1 calc R . . . .
C68 C 0.4224(4) 0.6305(4) 0.6847(6) 0.0270(18) Uani 1 1 d . . . . .
H68 H 0.4188 0.5908 0.6456 0.032 Uiso 1 1 calc R . . . .
C69 C 0.0803(4) 0.9752(5) 0.0260(8) 0.039(2) Uani 1 1 d . . . . .
H69 H 0.1092 0.9381 0.0425 0.047 Uiso 1 1 calc R . . . .
C70 C -0.0038(6) 1.0231(8) 0.0345(10) 0.072(4) Uani 1 1 d . . . . .
H70A H -0.0145 1.0410 -0.0261 0.108 Uiso 1 1 calc GR . . . .
H70B H 0.0090 1.0647 0.0762 0.108 Uiso 1 1 calc GR . . . .
H70C H -0.0373 0.9995 0.0360 0.108 Uiso 1 1 calc GR . . . .
C71 C 0.0422(5) 0.9102(6) 0.1153(9) 0.049(3) Uani 1 1 d . . . . .
H71A H 0.0779 0.8818 0.1344 0.073 Uiso 1 1 calc GR . . . .
H71B H 0.0088 0.8784 0.0813 0.073 Uiso 1 1 calc GR . . . .
H71C H 0.0396 0.9295 0.1679 0.073 Uiso 1 1 calc GR . . . .
C72 C -0.0039(4) 0.5887(5) 0.4723(6) 0.032(2) Uani 1 1 d . . . . .
H72 H 0.0254 0.6029 0.4563 0.039 Uiso 1 1 calc R . . . .
C73 C -0.0301(6) 0.5248(7) 0.5739(9) 0.064(4) Uani 1 1 d . . . . .
H73A H -0.0635 0.5578 0.5482 0.095 Uiso 1 1 calc GR . . . .
H73B H -0.0134 0.5258 0.6392 0.095 Uiso 1 1 calc GR . . . .
H73C H -0.0424 0.4745 0.5524 0.095 Uiso 1 1 calc GR . . . .
C74 C 0.0724(5) 0.5249(7) 0.5983(9) 0.066(4) Uani 1 1 d . . . . .
H74A H 0.0954 0.5429 0.5692 0.100 Uiso 1 1 calc GR . . . .
H74B H 0.0741 0.4710 0.6011 0.100 Uiso 1 1 calc GR . . . .
H74C H 0.0881 0.5450 0.6589 0.100 Uiso 1 1 calc GR . . . .
C75 C 0.3988(4) 0.5876(5) 0.2059(6) 0.037(2) Uani 1 1 d . . . . .
H75 H 0.3672 0.6111 0.2096 0.044 Uiso 1 1 calc R . . . .
C76 C 0.5025(5) 0.5713(6) 0.2681(9) 0.051(3) Uani 1 1 d . . . . .
H76A H 0.4910 0.5442 0.2122 0.076 Uiso 1 1 calc GR . . . .
H76B H 0.5240 0.5385 0.3188 0.076 Uiso 1 1 calc GR . . . .
H76C H 0.5272 0.6129 0.2702 0.076 Uiso 1 1 calc GR . . . .
C77 C 0.4618(4) 0.6429(5) 0.3496(6) 0.034(2) Uani 1 1 d . . . . .
H77A H 0.4299 0.6781 0.3331 0.050 Uiso 1 1 calc GR . . . .
H77B H 0.4983 0.6697 0.3698 0.050 Uiso 1 1 calc GR . . . .
H77C H 0.4634 0.6111 0.3979 0.050 Uiso 1 1 calc GR . . . .


_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 2.032(5) . ?
Co1 O5 2.229(6) . ?
Co1 O6 2.117(6) . ?
Co1 O11 2.034(5) 4_465 ?
Co1 N3 2.159(6) . ?
Co1 N4 2.086(7) . ?
Co2 O2 2.112(5) . ?
Co2 O3 2.081(5) 1_565 ?
Co2 O6 2.130(5) . ?
Co2 O7 2.123(5) 3_445 ?
Co2 O9 2.086(6) . ?
Co2 O12 2.166(6) 4_465 ?
Co3 O4 2.027(5) 1_565 ?
Co3 O7 2.140(6) 3_445 ?
Co3 O8 2.234(6) 3_445 ?
Co3 O10 2.029(6) . ?
Co3 N1 2.129(7) . ?
Co3 N2 2.122(6) . ?
O1 C1 1.253(9) . ?
O2 C1 1.262(9) . ?
O3 Co2 2.081(5) 1_545 ?
O3 C16 1.271(9) . ?
O4 Co3 2.027(5) 1_545 ?
O4 C16 1.260(9) . ?
O5 C17 1.267(9) . ?
O6 C17 1.301(9) . ?
O7 Co2 2.123(5) 3 ?
O7 Co3 2.140(6) 3 ?
O7 C32 1.287(9) . ?
O8 Co3 2.233(5) 3 ?
O8 C32 1.255(9) . ?
O9 C33 1.249(10) . ?
O10 C33 1.266(9) . ?
O11 Co1 2.034(5) 4_564 ?
O11 C48 1.266(9) . ?
O12 Co2 2.166(6) 4_564 ?
O12 C48 1.252(10) . ?
O13 C69 1.211(14) . ?
O14 C72 1.215(11) . ?
O15 C75 1.235(13) . ?
O16 H16A 0.8201 . ?
O16 H16B 0.8200 . ?
N1 C49 1.333(10) . ?
N1 C53 1.332(12) . ?
N2 C54 1.356(11) . ?
N2 C58 1.342(10) . ?
N3 C59 1.336(10) . ?
N3 C63 1.315(11) . ?
N4 C64 1.338(10) . ?
N4 C68 1.347(10) . ?
N5 C69 1.341(14) . ?
N5 C70 1.434(13) . ?
N5 C71 1.444(14) . ?
N6 C72 1.343(13) . ?
N6 C73 1.436(17) . ?
N6 C74 1.456(13) . ?
N7 C75 1.346(12) . ?
N7 C76 1.425(13) . ?
N7 C77 1.450(12) . ?
C1 C2 1.522(9) . ?
C2 C3 1.369(11) . ?
C2 C7 1.418(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(12) . ?
C5 C6 1.399(12) . ?
C5 C8 1.450(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.194(11) . ?
C9 C10 1.434(11) . ?
C10 C11 1.403(12) . ?
C10 C15 1.407(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.417(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(11) . ?
C13 C14 1.391(10) . ?
C13 C16 1.508(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(10) . ?
C15 H15 0.9500 . ?
C17 C18 1.479(10) . ?
C18 C19 1.399(10) . ?
C18 C23 1.400(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.410(11) . ?
C21 C22 1.400(11) . ?
C21 C24 1.435(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.197(12) . ?
C25 C26 1.446(11) . ?
C26 C27 1.395(12) . ?
C26 C31 1.421(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.405(10) . ?
C29 C30 1.374(11) . ?
C29 C32 1.504(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(11) . ?
C31 H31 0.9500 . ?
C33 C34 1.512(11) . ?
C34 C35 1.389(12) . ?
C34 C39 1.399(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.426(11) . ?
C37 C38 1.408(13) . ?
C37 C40 1.440(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.212(12) . ?
C41 C42 1.445(12) . ?
C42 C43 1.395(14) . ?
C42 C47 1.403(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.404(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(10) . ?
C45 C46 1.376(12) . ?
C45 C48 1.514(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.410(12) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.401(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.403(12) . ?
C53 C54 1.497(11) . ?
C54 C55 1.390(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.405(13) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.395(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.367(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.410(12) . ?
C63 C64 1.498(10) . ?
C64 C65 1.411(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.395(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.407(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(13) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O5 90.0(2) . . ?
O1 Co1 O6 98.9(2) . . ?
O1 Co1 O11 85.7(2) . 4_465 ?
O1 Co1 N3 175.5(2) . . ?
O1 Co1 N4 102.6(2) . . ?
O6 Co1 O5 60.97(19) . . ?
O6 Co1 N3 83.5(2) . . ?
O11 Co1 O5 167.7(2) 4_465 . ?
O11 Co1 O6 108.3(2) 4_465 . ?
O11 Co1 N3 90.0(2) 4_465 . ?
O11 Co1 N4 98.7(2) 4_465 . ?
N3 Co1 O5 94.5(2) . . ?
N4 Co1 O5 93.5(2) . . ?
N4 Co1 O6 146.5(2) . . ?
N4 Co1 N3 76.9(3) . . ?
O2 Co2 O6 88.69(19) . . ?
O2 Co2 O7 88.55(19) . 3_445 ?
O2 Co2 O12 96.6(2) . 4_465 ?
O3 Co2 O2 177.3(2) 1_565 . ?
O3 Co2 O6 88.68(19) 1_565 . ?
O3 Co2 O7 94.1(2) 1_565 3_445 ?
O3 Co2 O9 92.2(2) 1_565 . ?
O3 Co2 O12 84.1(2) 1_565 4_465 ?
O6 Co2 O12 92.3(2) . 4_465 ?
O7 Co2 O6 176.9(2) 3_445 . ?
O7 Co2 O12 89.5(2) 3_445 4_465 ?
O9 Co2 O2 87.1(2) . . ?
O9 Co2 O6 87.3(2) . . ?
O9 Co2 O7 91.1(2) . 3_445 ?
O9 Co2 O12 176.3(2) . 4_465 ?
O4 Co3 O7 94.8(2) 1_565 3_445 ?
O4 Co3 O8 90.4(2) 1_565 3_445 ?
O4 Co3 O10 95.6(2) 1_565 . ?
O4 Co3 N1 170.1(2) 1_565 . ?
O4 Co3 N2 93.8(2) 1_565 . ?
O7 Co3 O8 60.18(19) 3_445 3_445 ?
O10 Co3 O7 98.9(2) . 3_445 ?
O10 Co3 O8 158.8(2) . 3_445 ?
O10 Co3 N1 87.7(2) . . ?
O10 Co3 N2 94.5(2) . . ?
N1 Co3 O7 93.9(2) . 3_445 ?
N1 Co3 O8 89.9(2) . 3_445 ?
N2 Co3 O7 163.2(2) . 3_445 ?
N2 Co3 O8 105.5(2) . 3_445 ?
N2 Co3 N1 76.6(3) . . ?
C1 O1 Co1 118.8(4) . . ?
C1 O2 Co2 141.8(5) . . ?
C16 O3 Co2 137.1(5) . 1_545 ?
C16 O4 Co3 128.9(4) . 1_545 ?
C17 O5 Co1 88.2(4) . . ?
Co1 O6 Co2 105.5(2) . . ?
C17 O6 Co1 92.3(4) . . ?
C17 O6 Co2 146.5(5) . . ?
Co2 O7 Co3 111.1(2) 3 3 ?
C32 O7 Co2 136.0(5) . 3 ?
C32 O7 Co3 91.9(4) . 3 ?
C32 O8 Co3 88.6(4) . 3 ?
C33 O9 Co2 135.5(5) . . ?
C33 O10 Co3 131.1(5) . . ?
C48 O11 Co1 121.7(5) . 4_564 ?
C48 O12 Co2 128.1(5) . 4_564 ?
H16A O16 H16B 99.3 . . ?
C49 N1 Co3 123.9(6) . . ?
C53 N1 Co3 116.7(5) . . ?
C53 N1 C49 119.3(8) . . ?
C54 N2 Co3 116.5(5) . . ?
C58 N2 Co3 124.1(6) . . ?
C58 N2 C54 119.3(7) . . ?
C59 N3 Co1 125.4(6) . . ?
C63 N3 Co1 115.2(5) . . ?
C63 N3 C59 119.4(7) . . ?
C64 N4 Co1 116.3(5) . . ?
C64 N4 C68 119.9(7) . . ?
C68 N4 Co1 123.8(6) . . ?
C69 N5 C70 120.6(10) . . ?
C69 N5 C71 122.5(8) . . ?
C70 N5 C71 116.6(10) . . ?
C72 N6 C73 119.4(8) . . ?
C72 N6 C74 121.0(10) . . ?
C73 N6 C74 119.6(10) . . ?
C75 N7 C76 122.1(9) . . ?
C75 N7 C77 121.0(8) . . ?
C76 N7 C77 116.7(8) . . ?
O1 C1 O2 127.6(6) . . ?
O1 C1 C2 115.1(6) . . ?
O2 C1 C2 117.3(6) . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 C7 118.9(6) . . ?
C7 C2 C1 120.8(6) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(7) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 119.8(7) . . ?
C4 C5 C8 120.1(8) . . ?
C6 C5 C8 120.2(8) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.7(7) . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C5 177.9(10) . . ?
C8 C9 C10 179.1(11) . . ?
C11 C10 C9 120.2(7) . . ?
C11 C10 C15 119.3(7) . . ?
C15 C10 C9 120.5(8) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(7) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C16 120.1(6) . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 C16 120.5(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(7) . . ?
C14 C15 H15 119.8 . . ?
O3 C16 C13 117.1(6) . . ?
O4 C16 O3 126.7(6) . . ?
O4 C16 C13 116.1(6) . . ?
O5 C17 O6 118.5(7) . . ?
O5 C17 C18 121.6(6) . . ?
O6 C17 C18 119.6(6) . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 C23 120.3(7) . . ?
C23 C18 C17 119.2(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(7) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(7) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C24 122.1(7) . . ?
C22 C21 C20 118.7(7) . . ?
C22 C21 C24 119.1(7) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(7) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 H23 120.7 . . ?
C22 C23 C18 118.5(7) . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C21 173.8(9) . . ?
C24 C25 C26 173.2(10) . . ?
C27 C26 C25 121.2(7) . . ?
C27 C26 C31 120.1(7) . . ?
C31 C26 C25 118.6(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C32 118.8(6) . . ?
C30 C29 C28 120.0(7) . . ?
C30 C29 C32 121.2(6) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(7) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 H31 121.0 . . ?
C30 C31 C26 117.9(7) . . ?
C30 C31 H31 121.0 . . ?
O7 C32 C29 119.4(6) . . ?
O8 C32 O7 119.3(7) . . ?
O8 C32 C29 121.1(6) . . ?
O9 C33 O10 126.8(7) . . ?
O9 C33 C34 117.5(6) . . ?
O10 C33 C34 115.6(7) . . ?
C35 C34 C33 118.8(7) . . ?
C35 C34 C39 119.4(8) . . ?
C39 C34 C33 121.8(7) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(7) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(8) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C40 118.9(7) . . ?
C38 C37 C36 118.8(7) . . ?
C38 C37 C40 122.2(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(8) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.9(8) . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C37 174.7(9) . . ?
C40 C41 C42 174.7(8) . . ?
C43 C42 C41 122.9(8) . . ?
C43 C42 C47 119.4(8) . . ?
C47 C42 C41 117.7(8) . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.9(8) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.5(8) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C48 121.0(7) . . ?
C46 C45 C44 119.4(7) . . ?
C46 C45 C48 119.5(7) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.6(8) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 C46 119.1(8) . . ?
C42 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
O11 C48 C45 114.1(7) . . ?
O12 C48 O11 126.1(7) . . ?
O12 C48 C45 119.7(6) . . ?
N1 C49 H49 118.7 . . ?
N1 C49 C50 122.7(9) . . ?
C50 C49 H49 118.7 . . ?
C49 C50 H50 121.2 . . ?
C51 C50 C49 117.5(8) . . ?
C51 C50 H50 121.2 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(8) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 121.1 . . ?
C51 C52 C53 117.8(8) . . ?
C53 C52 H52 121.1 . . ?
N1 C53 C52 122.5(8) . . ?
N1 C53 C54 115.5(7) . . ?
C52 C53 C54 121.9(8) . . ?
N2 C54 C53 114.6(7) . . ?
N2 C54 C55 121.6(7) . . ?
C55 C54 C53 123.7(8) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(8) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.6(8) . . ?
C57 C56 H56 120.7 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.4(8) . . ?
C58 C57 H57 120.3 . . ?
N2 C58 C57 121.5(9) . . ?
N2 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
N3 C59 H59 118.9 . . ?
N3 C59 C60 122.3(8) . . ?
C60 C59 H59 118.9 . . ?
C59 C60 H60 120.9 . . ?
C61 C60 C59 118.2(7) . . ?
C61 C60 H60 120.9 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(7) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 121.3 . . ?
C61 C62 C63 117.4(8) . . ?
C63 C62 H62 121.3 . . ?
N3 C63 C62 122.4(7) . . ?
N3 C63 C64 115.2(7) . . ?
C62 C63 C64 122.3(8) . . ?
N4 C64 C63 115.9(7) . . ?
N4 C64 C65 121.0(7) . . ?
C65 C64 C63 123.0(7) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.3(8) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.6 . . ?
C65 C66 C67 118.7(8) . . ?
C67 C66 H66 120.6 . . ?
C66 C67 H67 120.8 . . ?
C68 C67 C66 118.4(8) . . ?
C68 C67 H67 120.8 . . ?
N4 C68 C67 122.6(8) . . ?
N4 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
O13 C69 N5 124.5(10) . . ?
O13 C69 H69 117.8 . . ?
N5 C69 H69 117.8 . . ?
N5 C70 H70A 109.5 . . ?
N5 C70 H70B 109.5 . . ?
N5 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C71 H71A 109.5 . . ?
N5 C71 H71B 109.5 . . ?
N5 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O14 C72 N6 125.9(10) . . ?
O14 C72 H72 117.1 . . ?
N6 C72 H72 117.1 . . ?
N6 C73 H73A 109.5 . . ?
N6 C73 H73B 109.5 . . ?
N6 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 C74 H74A 109.5 . . ?
N6 C74 H74B 109.5 . . ?
N6 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O15 C75 N7 123.1(10) . . ?
O15 C75 H75 118.4 . . ?
N7 C75 H75 118.4 . . ?
N7 C76 H76A 109.5 . . ?
N7 C76 H76B 109.5 . . ?
N7 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N7 C77 H77A 109.5 . . ?
N7 C77 H77B 109.5 . . ?
N7 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 25.2(10) . . . . ?
Co1 O1 C1 C2 -155.0(5) . . . . ?
Co1 O5 C17 O6 -2.4(6) . . . . ?
Co1 O5 C17 C18 171.9(6) . . . . ?
Co1 O6 C17 O5 2.6(7) . . . . ?
Co1 O6 C17 C18 -171.9(6) . . . . ?
Co1 O11 C48 O12 -36.5(10) 4_564 . . . ?
Co1 O11 C48 C45 140.8(5) 4_564 . . . ?
Co1 N3 C59 C60 -178.1(6) . . . . ?
Co1 N3 C63 C62 178.3(6) . . . . ?
Co1 N3 C63 C64 -4.8(9) . . . . ?
Co1 N4 C64 C63 5.1(9) . . . . ?
Co1 N4 C64 C65 -178.9(6) . . . . ?
Co1 N4 C68 C67 178.4(7) . . . . ?
Co2 O2 C1 O1 -13.0(14) . . . . ?
Co2 O2 C1 C2 167.1(5) . . . . ?
Co2 O3 C16 O4 0.0(13) 1_545 . . . ?
Co2 O3 C16 C13 -178.7(5) 1_545 . . . ?
Co2 O6 C17 O5 -120.5(8) . . . . ?
Co2 O6 C17 C18 65.0(10) . . . . ?
Co2 O7 C32 O8 123.7(7) 3 . . . ?
Co2 O7 C32 C29 -61.6(9) 3 . . . ?
Co2 O9 C33 O10 -6.2(12) . . . . ?
Co2 O9 C33 C34 177.4(5) . . . . ?
Co2 O12 C48 O11 -15.6(11) 4_564 . . . ?
Co2 O12 C48 C45 167.3(4) 4_564 . . . ?
Co3 O4 C16 O3 -21.3(12) 1_545 . . . ?
Co3 O4 C16 C13 157.5(5) 1_545 . . . ?
Co3 O7 C32 O8 0.1(7) 3 . . . ?
Co3 O7 C32 C29 174.9(5) 3 . . . ?
Co3 O8 C32 O7 -0.1(6) 3 . . . ?
Co3 O8 C32 C29 -174.8(6) 3 . . . ?
Co3 O10 C33 O9 -16.3(11) . . . . ?
Co3 O10 C33 C34 160.1(5) . . . . ?
Co3 N1 C49 C50 -177.6(6) . . . . ?
Co3 N1 C53 C52 178.2(6) . . . . ?
Co3 N1 C53 C54 2.4(9) . . . . ?
Co3 N2 C54 C53 -0.6(9) . . . . ?
Co3 N2 C54 C55 -178.2(6) . . . . ?
Co3 N2 C58 C57 176.9(7) . . . . ?
O1 C1 C2 C3 11.9(10) . . . . ?
O1 C1 C2 C7 -168.6(7) . . . . ?
O2 C1 C2 C3 -168.2(7) . . . . ?
O2 C1 C2 C7 11.3(11) . . . . ?
O5 C17 C18 C19 17.2(11) . . . . ?
O5 C17 C18 C23 -157.8(7) . . . . ?
O6 C17 C18 C19 -168.5(7) . . . . ?
O6 C17 C18 C23 16.6(10) . . . . ?
O9 C33 C34 C35 149.9(7) . . . . ?
O9 C33 C34 C39 -30.4(10) . . . . ?
O10 C33 C34 C35 -26.9(10) . . . . ?
O10 C33 C34 C39 152.9(7) . . . . ?
N1 C49 C50 C51 -0.9(13) . . . . ?
N1 C53 C54 N2 -1.2(10) . . . . ?
N1 C53 C54 C55 176.3(8) . . . . ?
N2 C54 C55 C56 1.7(13) . . . . ?
N3 C59 C60 C61 1.1(13) . . . . ?
N3 C63 C64 N4 -0.1(10) . . . . ?
N3 C63 C64 C65 -176.0(8) . . . . ?
N4 C64 C65 C66 1.3(13) . . . . ?
C1 C2 C3 C4 -179.9(8) . . . . ?
C1 C2 C7 C6 179.4(7) . . . . ?
C2 C3 C4 C5 -0.6(13) . . . . ?
C3 C2 C7 C6 -1.0(12) . . . . ?
C3 C4 C5 C6 1.2(13) . . . . ?
C3 C4 C5 C8 179.7(8) . . . . ?
C4 C5 C6 C7 -1.7(13) . . . . ?
C5 C6 C7 C2 1.6(12) . . . . ?
C7 C2 C3 C4 0.5(12) . . . . ?
C8 C5 C6 C7 179.8(8) . . . . ?
C9 C10 C11 C12 -177.4(9) . . . . ?
C9 C10 C15 C14 178.3(9) . . . . ?
C10 C11 C12 C13 -0.5(13) . . . . ?
C11 C10 C15 C14 -1.4(14) . . . . ?
C11 C12 C13 C14 -2.1(13) . . . . ?
C11 C12 C13 C16 176.7(8) . . . . ?
C12 C13 C14 C15 3.1(13) . . . . ?
C12 C13 C16 O3 -1.9(11) . . . . ?
C12 C13 C16 O4 179.2(8) . . . . ?
C13 C14 C15 C10 -1.3(14) . . . . ?
C14 C13 C16 O3 176.8(7) . . . . ?
C14 C13 C16 O4 -2.0(12) . . . . ?
C15 C10 C11 C12 2.3(14) . . . . ?
C16 C13 C14 C15 -175.7(8) . . . . ?
C17 C18 C19 C20 -175.7(7) . . . . ?
C17 C18 C23 C22 175.1(7) . . . . ?
C18 C19 C20 C21 1.0(13) . . . . ?
C19 C18 C23 C22 0.2(12) . . . . ?
C19 C20 C21 C22 -0.5(12) . . . . ?
C19 C20 C21 C24 176.6(8) . . . . ?
C20 C21 C22 C23 -0.1(12) . . . . ?
C21 C22 C23 C18 0.3(12) . . . . ?
C23 C18 C19 C20 -0.9(12) . . . . ?
C24 C21 C22 C23 -177.4(8) . . . . ?
C25 C26 C27 C28 172.8(8) . . . . ?
C25 C26 C31 C30 -174.1(8) . . . . ?
C26 C27 C28 C29 3.3(12) . . . . ?
C27 C26 C31 C30 3.6(12) . . . . ?
C27 C28 C29 C30 -0.4(12) . . . . ?
C27 C28 C29 C32 -179.3(7) . . . . ?
C28 C29 C30 C31 -0.7(12) . . . . ?
C28 C29 C32 O7 -12.3(10) . . . . ?
C28 C29 C32 O8 162.3(7) . . . . ?
C29 C30 C31 C26 -0.8(12) . . . . ?
C30 C29 C32 O7 168.8(7) . . . . ?
C30 C29 C32 O8 -16.5(11) . . . . ?
C31 C26 C27 C28 -4.9(13) . . . . ?
C32 C29 C30 C31 178.1(7) . . . . ?
C33 C34 C35 C36 -178.8(7) . . . . ?
C33 C34 C39 C38 179.0(7) . . . . ?
C34 C35 C36 C37 0.0(12) . . . . ?
C35 C34 C39 C38 -1.3(12) . . . . ?
C35 C36 C37 C38 -1.6(12) . . . . ?
C35 C36 C37 C40 -178.2(7) . . . . ?
C36 C37 C38 C39 1.8(12) . . . . ?
C37 C38 C39 C34 -0.3(12) . . . . ?
C39 C34 C35 C36 1.5(12) . . . . ?
C40 C37 C38 C39 178.3(8) . . . . ?
C41 C42 C43 C44 177.6(8) . . . . ?
C41 C42 C47 C46 -178.5(8) . . . . ?
C42 C43 C44 C45 2.3(14) . . . . ?
C43 C42 C47 C46 2.0(13) . . . . ?
C43 C44 C45 C46 -0.8(13) . . . . ?
C43 C44 C45 C48 176.3(8) . . . . ?
C44 C45 C46 C47 -0.1(13) . . . . ?
C44 C45 C48 O11 -170.2(7) . . . . ?
C44 C45 C48 O12 7.2(11) . . . . ?
C45 C46 C47 C42 -0.5(14) . . . . ?
C46 C45 C48 O11 6.9(10) . . . . ?
C46 C45 C48 O12 -175.7(7) . . . . ?
C47 C42 C43 C44 -3.0(14) . . . . ?
C48 C45 C46 C47 -177.2(8) . . . . ?
C49 N1 C53 C52 0.0(12) . . . . ?
C49 N1 C53 C54 -175.8(7) . . . . ?
C49 C50 C51 C52 0.8(14) . . . . ?
C50 C51 C52 C53 -0.3(14) . . . . ?
C51 C52 C53 N1 0.0(13) . . . . ?
C51 C52 C53 C54 175.4(8) . . . . ?
C52 C53 C54 N2 -177.0(8) . . . . ?
C52 C53 C54 C55 0.5(13) . . . . ?
C53 N1 C49 C50 0.5(13) . . . . ?
C53 C54 C55 C56 -175.7(8) . . . . ?
C54 N2 C58 C57 0.6(13) . . . . ?
C54 C55 C56 C57 -0.6(13) . . . . ?
C55 C56 C57 C58 -0.4(14) . . . . ?
C56 C57 C58 N2 0.4(14) . . . . ?
C58 N2 C54 C53 175.9(7) . . . . ?
C58 N2 C54 C55 -1.7(12) . . . . ?
C59 N3 C63 C62 1.3(12) . . . . ?
C59 N3 C63 C64 178.2(7) . . . . ?
C59 C60 C61 C62 -0.7(13) . . . . ?
C60 C61 C62 C63 0.6(13) . . . . ?
C61 C62 C63 N3 -1.0(12) . . . . ?
C61 C62 C63 C64 -177.7(7) . . . . ?
C62 C63 C64 N4 176.9(7) . . . . ?
C62 C63 C64 C65 0.9(12) . . . . ?
C63 N3 C59 C60 -1.4(13) . . . . ?
C63 C64 C65 C66 177.0(8) . . . . ?
C64 N4 C68 C67 -1.0(13) . . . . ?
C64 C65 C66 C67 -2.7(14) . . . . ?
C65 C66 C67 C68 2.2(14) . . . . ?
C66 C67 C68 N4 -0.4(15) . . . . ?
C68 N4 C64 C63 -175.4(7) . . . . ?
C68 N4 C64 C65 0.6(12) . . . . ?
C70 N5 C69 O13 2.7(16) . . . . ?
C71 N5 C69 O13 176.6(10) . . . . ?
C73 N6 C72 O14 0.7(15) . . . . ?
C74 N6 C72 O14 176.9(10) . . . . ?
C76 N7 C75 O15 6.7(15) . . . . ?
C77 N7 C75 O15 -178.5(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(2)
2 0.47(2)

