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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1439972'
_audit_update_record             
;
2015-12-02 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'0.5(C96 H64 Co2 N20 O12), 2(C3 H7 N O), 2(H2 O), 2(H O)'
_chemical_formula_sum            'C54 H54 Co N12 O12'
_chemical_formula_weight         1122.02
_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'
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'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   24.9004(16)
_cell_length_b                   7.9696(6)
_cell_length_c                   27.613(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5479.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.701
_cell_measurement_theta_min      3.374
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       purple
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20538
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.701
_diffrn_reflns_theta_min         3.374
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'super nova'
_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                4358
_reflns_number_total             6620
_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, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.064
_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)+(0.1170P)²+4.0673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2357
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O39(H39A,H39B)
2.b Rotating group:
 O33(H33A,H33B)
2.c Ternary CH refined with riding coordinates:
 C2AA(H2AA)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C12(H12), C10(H10), C27(H27), C25(H25), C13(H13), C24(H24),
 C28(H28), C35(H35), C4(H4), C5(H5), C2(H2A), C3(H3)
2.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.5000 0.5000 0.5000 0.0252(2) Uani 1 2 d S T P . .
O16 O 0.47161(10) 0.3235(3) 0.54980(8) 0.0335(5) Uani 1 1 d . . . . .
O33 O 0.57810(10) 0.4085(3) 0.50822(9) 0.0396(6) Uani 1 1 d . . . . .
H33A H 0.5878 0.3515 0.4829 0.059 Uiso 1 1 d GR . . . .
H33B H 0.5801 0.3432 0.5333 0.059 Uiso 1 1 d GR . . . .
O15 O 0.54656(10) 0.2634(3) 0.59029(9) 0.0419(6) Uani 1 1 d . . . . .
C11 C 0.46283(13) 0.1900(4) 0.62550(11) 0.0293(7) Uani 1 1 d . . . . .
C8 C 0.40081(12) 0.0572(4) 0.70105(11) 0.0261(6) Uani 1 1 d . . . . .
N2 N 0.39492(11) 0.1046(3) 0.83680(9) 0.0311(6) Uani 1 1 d . . . . .
H2 H 0.4099 0.1523 0.8613 0.037 Uiso 1 1 calc R . . . .
C2AA C 0.36617(14) -0.0115(4) 0.74256(11) 0.0270(7) Uani 1 1 d . . . . .
H2AA H 0.3391 -0.0863 0.7285 0.032 Uiso 1 1 calc R . . . .
C14 C 0.49674(13) 0.2638(4) 0.58568(12) 0.0291(7) Uani 1 1 d . . . . .
C1AA C 0.39900(13) -0.1128(4) 0.77881(11) 0.0292(7) Uani 1 1 d . . . . .
C31 C 0.41439(15) -0.2778(5) 0.76413(12) 0.0344(8) Uani 1 1 d . . . . .
C9 C 0.44198(14) 0.1694(5) 0.71066(11) 0.0348(8) Uani 1 1 d . . . . .
H9 H 0.4484 0.2031 0.7424 0.042 Uiso 1 1 calc R . . . .
C12 C 0.42081(15) 0.0816(5) 0.61554(12) 0.0386(9) Uani 1 1 d . . . . .
H12 H 0.4127 0.0543 0.5836 0.046 Uiso 1 1 calc R . . . .
C10 C 0.47365(14) 0.2322(4) 0.67352(12) 0.0345(8) Uani 1 1 d . . . . .
H10 H 0.5023 0.3028 0.6807 0.041 Uiso 1 1 calc R . . . .
N23 N 0.29711(14) 0.6127(4) 0.89259(13) 0.0509(9) Uani 1 1 d . . . . .
C26 C 0.33239(13) 0.3349(4) 0.83908(12) 0.0320(7) Uani 1 1 d . . . . .
C27 C 0.32814(16) 0.3286(5) 0.88951(13) 0.0414(9) Uani 1 1 d . . . . .
H27 H 0.3367 0.2310 0.9063 0.050 Uiso 1 1 calc R . . . .
N30 N 0.25078(14) 0.2383(4) 0.72885(14) 0.0530(10) Uani 1 1 d . . . . .
C25 C 0.31728(15) 0.4825(4) 0.81620(14) 0.0375(8) Uani 1 1 d . . . . .
H25 H 0.3187 0.4916 0.7826 0.045 Uiso 1 1 calc R . . . .
C13 C 0.39060(15) 0.0131(4) 0.65337(12) 0.0350(8) Uani 1 1 d . . . . .
H13 H 0.3633 -0.0630 0.6465 0.042 Uiso 1 1 calc R . . . .
C24 C 0.30001(17) 0.6156(5) 0.84422(16) 0.0487(10) Uani 1 1 d . . . . .
H24 H 0.2897 0.7136 0.8284 0.058 Uiso 1 1 calc R . . . .
C28 C 0.31113(18) 0.4696(6) 0.91393(15) 0.0500(10) Uani 1 1 d . . . . .
H28 H 0.3093 0.4644 0.9475 0.060 Uiso 1 1 calc R . . . .
N32 N 0.42648(18) -0.4069(5) 0.74996(14) 0.0612(10) Uani 1 1 d . . . . .
O34 O 0.35839(15) 0.6839(5) 0.57056(13) 0.0724(10) Uani 1 1 d . . . . .
O39 O 0.7174(2) 0.7737(6) 0.51621(16) 0.0890(12) Uani 1 1 d . . . . .
H39A H 0.7140 0.7601 0.5466 0.134 Uiso 1 1 d G . . . .
H39B H 0.7456 0.7239 0.5065 0.134 Uiso 1 1 d G . . . .
N36 N 0.31754(16) 0.4699(5) 0.61121(14) 0.0585(10) Uani 1 1 d . . . . .
C37 C 0.3435(2) 0.5093(7) 0.6568(2) 0.0720(15) Uani 1 1 d . . . . .
H37A H 0.3694 0.5967 0.6518 0.108 Uiso 1 1 calc GR . . . .
H37B H 0.3612 0.4111 0.6690 0.108 Uiso 1 1 calc GR . . . .
H37C H 0.3170 0.5464 0.6797 0.108 Uiso 1 1 calc GR . . . .
C35 C 0.3283(2) 0.5593(8) 0.57240(18) 0.0732(15) Uani 1 1 d . . . . .
H35 H 0.3118 0.5266 0.5437 0.088 Uiso 1 1 calc R . . . .
C38 C 0.2810(3) 0.3290(9) 0.6099(2) 0.102(2) Uani 1 1 d . . . . .
H38A H 0.2996 0.2290 0.6195 0.152 Uiso 1 1 calc GR . . . .
H38B H 0.2674 0.3153 0.5776 0.152 Uiso 1 1 calc GR . . . .
H38C H 0.2516 0.3493 0.6316 0.152 Uiso 1 1 calc GR . . . .
O40 O 0.3133(2) 0.9001(6) 0.4989(2) 0.1070(17) Uani 1 1 d . . . . .
C29 C 0.28938(14) 0.1929(5) 0.74727(12) 0.0356(8) Uani 1 1 d . . . . .
C0AA C 0.41205(13) -0.0517(4) 0.82309(11) 0.0279(7) Uani 1 1 d . . . . .
C7 C 0.35443(13) 0.1880(4) 0.81266(11) 0.0283(7) Uani 1 1 d . . . . .
C6 C 0.33691(13) 0.1278(4) 0.76914(12) 0.0301(7) Uani 1 1 d . . . . .
H40 H 0.331(3) 0.853(8) 0.523(2) 0.09(2) Uiso 1 1 d . . . . .
C3AA C 0.43894(13) -0.1481(4) 0.86249(11) 0.0283(7) Uani 1 1 d . . . . .
C4 C 0.48425(15) -0.2448(4) 0.85662(13) 0.0349(8) Uani 1 1 d . . . . .
H4 H 0.5014 -0.2504 0.8267 0.042 Uiso 1 1 calc R . . . .
C5 C 0.41529(15) -0.1436(5) 0.90867(12) 0.0370(8) Uani 1 1 d . . . . .
H5 H 0.3852 -0.0774 0.9144 0.044 Uiso 1 1 calc R . . . .
C2 C 0.50403(14) -0.3337(4) 0.89599(12) 0.0336(8) Uani 1 1 d . . . . .
H2A H 0.5352 -0.3964 0.8919 0.040 Uiso 1 1 calc R . . . .
C3 C 0.43713(16) -0.2378(5) 0.94522(13) 0.0395(9) Uani 1 1 d . . . . .
H3 H 0.4208 -0.2345 0.9755 0.047 Uiso 1 1 calc R . . . .
N1 N 0.48043(12) -0.3337(3) 0.93977(10) 0.0325(6) 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
Co1 O16 2.090(2) 5_666 ?
Co1 O16 2.090(2) . ?
Co1 O33 2.089(2) 5_666 ?
Co1 O33 2.089(2) . ?
Co1 N1 2.182(3) 8 ?
Co1 N1 2.182(3) 4_666 ?
O16 C14 1.265(4) . ?
O15 C14 1.247(4) . ?
C11 C14 1.506(4) . ?
C11 C12 1.384(5) . ?
C11 C10 1.394(5) . ?
C8 C2AA 1.535(4) . ?
C8 C9 1.386(5) . ?
C8 C13 1.386(4) . ?
N2 C0AA 1.370(4) . ?
N2 C7 1.379(4) . ?
C2AA C1AA 1.524(4) . ?
C2AA C6 1.517(5) . ?
C1AA C31 1.428(5) . ?
C1AA C0AA 1.356(5) . ?
C31 N32 1.141(5) . ?
C9 C10 1.387(5) . ?
C12 C13 1.398(5) . ?
N23 C24 1.338(5) . ?
N23 C28 1.330(5) . ?
C26 C27 1.397(5) . ?
C26 C25 1.387(5) . ?
C26 C7 1.485(5) . ?
C27 C28 1.377(6) . ?
N30 C29 1.146(5) . ?
C25 C24 1.382(5) . ?
O34 C35 1.246(6) . ?
N36 C37 1.449(7) . ?
N36 C35 1.315(6) . ?
N36 C38 1.446(7) . ?
C29 C6 1.426(5) . ?
C0AA C3AA 1.491(4) . ?
C7 C6 1.366(5) . ?
C3AA C4 1.376(5) . ?
C3AA C5 1.405(5) . ?
C4 C2 1.388(5) . ?
C5 C3 1.370(5) . ?
C2 N1 1.344(4) . ?
C3 N1 1.330(5) . ?
N1 Co1 2.182(3) 4_646 ?

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
O16 Co1 O16 180.0 5_666 . ?
O16 Co1 N1 89.01(10) . 4_666 ?
O16 Co1 N1 89.01(10) 5_666 8 ?
O16 Co1 N1 90.99(10) 5_666 4_666 ?
O16 Co1 N1 90.99(10) . 8 ?
O33 Co1 O16 90.48(9) . . ?
O33 Co1 O16 89.52(10) . 5_666 ?
O33 Co1 O16 90.48(9) 5_666 5_666 ?
O33 Co1 O16 89.52(10) 5_666 . ?
O33 Co1 O33 180.0 . 5_666 ?
O33 Co1 N1 94.52(11) . 8 ?
O33 Co1 N1 85.48(11) . 4_666 ?
O33 Co1 N1 85.48(11) 5_666 8 ?
O33 Co1 N1 94.52(11) 5_666 4_666 ?
N1 Co1 N1 180.0 8 4_666 ?
C14 O16 Co1 127.0(2) . . ?
C12 C11 C14 121.5(3) . . ?
C12 C11 C10 119.1(3) . . ?
C10 C11 C14 119.5(3) . . ?
C9 C8 C2AA 120.2(3) . . ?
C9 C8 C13 118.8(3) . . ?
C13 C8 C2AA 121.0(3) . . ?
C0AA N2 C7 122.1(3) . . ?
C1AA C2AA C8 112.2(3) . . ?
C6 C2AA C8 111.7(3) . . ?
C6 C2AA C1AA 109.1(3) . . ?
O16 C14 C11 116.2(3) . . ?
O15 C14 O16 125.0(3) . . ?
O15 C14 C11 118.8(3) . . ?
C31 C1AA C2AA 116.5(3) . . ?
C0AA C1AA C2AA 122.0(3) . . ?
C0AA C1AA C31 121.5(3) . . ?
N32 C31 C1AA 176.4(4) . . ?
C8 C9 C10 120.8(3) . . ?
C11 C12 C13 120.1(3) . . ?
C9 C10 C11 120.4(3) . . ?
C28 N23 C24 116.3(3) . . ?
C27 C26 C7 119.3(3) . . ?
C25 C26 C27 117.6(3) . . ?
C25 C26 C7 123.0(3) . . ?
C28 C27 C26 118.8(4) . . ?
C24 C25 C26 118.7(4) . . ?
C8 C13 C12 120.8(3) . . ?
N23 C24 C25 124.2(4) . . ?
N23 C28 C27 124.3(4) . . ?
C35 N36 C37 120.0(5) . . ?
C35 N36 C38 121.9(5) . . ?
C38 N36 C37 118.1(4) . . ?
O34 C35 N36 126.0(5) . . ?
N30 C29 C6 177.0(4) . . ?
N2 C0AA C3AA 114.0(3) . . ?
C1AA C0AA N2 120.1(3) . . ?
C1AA C0AA C3AA 125.5(3) . . ?
N2 C7 C26 114.4(3) . . ?
C6 C7 N2 119.3(3) . . ?
C6 C7 C26 126.3(3) . . ?
C29 C6 C2AA 117.4(3) . . ?
C7 C6 C2AA 122.0(3) . . ?
C7 C6 C29 120.6(3) . . ?
C4 C3AA C0AA 124.8(3) . . ?
C4 C3AA C5 117.7(3) . . ?
C5 C3AA C0AA 117.4(3) . . ?
C3AA C4 C2 119.0(3) . . ?
C3 C5 C3AA 119.2(3) . . ?
N1 C2 C4 123.3(3) . . ?
N1 C3 C5 123.6(3) . . ?
C2 N1 Co1 126.0(2) . 4_646 ?
C3 N1 Co1 116.3(2) . 4_646 ?
C3 N1 C2 117.1(3) . . ?

_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 1439973'
_audit_update_record             
;
2015-12-02 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_audit_creation_date             2015-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H28 Co N10 O6, 2(H2 O)'
_chemical_formula_sum            'C48 H32 Co N10 O8'
_chemical_formula_weight         935.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co'
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'
Co Co -2.3653 3.6143 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.6287(3)
_cell_length_b                   8.0502(2)
_cell_length_c                   23.5159(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.876(3)
_cell_angle_gamma                90
_cell_volume                     2137.16(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4401
_cell_measurement_temperature    185.00(10)
_cell_measurement_theta_max      73.0210
_cell_measurement_theta_min      3.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.374
_diffrn_reflns_theta_min         3.873
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      185.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   38.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega -116.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492  -38.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -68.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   97.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872   45.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega   80.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872   45.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   54.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -77.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
  8 omega   67.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega  112.00  138.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000  -30.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0994039000
_diffrn_orient_matrix_UB_12      0.0862891000
_diffrn_orient_matrix_UB_13      0.0455606000
_diffrn_orient_matrix_UB_21      0.0924978000
_diffrn_orient_matrix_UB_22      -0.0702278000
_diffrn_orient_matrix_UB_23      -0.0307847000
_diffrn_orient_matrix_UB_31      -0.0133959000
_diffrn_orient_matrix_UB_32      0.1557885000
_diffrn_orient_matrix_UB_33      -0.0390856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3766
_reflns_number_total             4180
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.037
_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)+(0.0760P)²+0.3080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O0AA(H0AA,H0AB)
2.b Rotating group:
 O3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.0000 0.0000 0.0000 0.01858(14) Uani 1 2 d S T P . .
N2 N 0.25582(15) -0.6480(2) 0.17170(7) 0.0228(4) Uani 1 1 d . . . . .
O3 O 0.07837(13) 0.19876(19) 0.05401(6) 0.0274(3) Uani 1 1 d . . . . .
H3A H 0.0251 0.2793 0.0554 0.041 Uiso 1 1 d GR . . . .
H3B H 0.1374 0.2453 0.0407 0.041 Uiso 1 1 d GR . . . .
N4 N 0.13993(15) -0.1571(2) 0.04832(7) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.44157(17) -0.8298(3) 0.14527(8) 0.0198(4) Uani 1 1 d . . . . .
O7 O 0.77916(16) -1.2563(2) 0.01832(9) 0.0466(5) Uani 1 1 d . . . . .
C8 C 0.37710(17) -0.8923(3) 0.18342(8) 0.0207(4) Uani 1 1 d . . . . .
C9 C 0.26470(17) -0.4300(3) 0.10490(9) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.21776(19) -0.8490(3) 0.23917(9) 0.0263(5) Uani 1 1 d . . . . .
C11 C 0.28702(17) -0.7949(3) 0.19695(8) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.53809(18) -0.9247(3) 0.12822(9) 0.0215(4) Uani 1 1 d . . . . .
C13 C 0.41114(17) -0.6717(3) 0.12146(8) 0.0201(4) Uani 1 1 d . . . . .
C14 C 0.71210(18) -1.0703(3) 0.08203(9) 0.0243(4) Uani 1 1 d . . . . .
C15 C 0.31474(17) -0.5866(2) 0.13386(8) 0.0200(4) Uani 1 1 d . . . . .
C16 C 0.20193(18) -0.2561(3) 0.02098(9) 0.0228(4) Uani 1 1 d . . . . .
H16 H 0.2023 -0.2314 -0.0185 0.027 Uiso 1 1 calc R . . . .
C17 C 0.80347(19) -1.1324(3) 0.05066(10) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.40746(18) -1.0533(3) 0.20967(9) 0.0265(4) Uani 1 1 d . . . . .
C19 C 0.14482(19) -0.1888(3) 0.10493(9) 0.0274(4) Uani 1 1 d . . . . .
H19 H 0.1049 -0.1157 0.1255 0.033 Uiso 1 1 calc R . . . .
C20 C 0.26591(17) -0.3932(3) 0.04737(9) 0.0214(4) Uani 1 1 d . . . . .
H20 H 0.3093 -0.4600 0.0265 0.026 Uiso 1 1 calc R . . . .
C21 C 0.2018(2) -0.9398(4) 0.33357(10) 0.0382(6) Uani 1 1 d . . . . .
H21 H 0.2398 -0.9711 0.3725 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5969(2) -1.1272(3) 0.06537(11) 0.0323(5) Uani 1 1 d . . . . .
H22 H 0.5773 -1.2160 0.0382 0.039 Uiso 1 1 calc R . . . .
C23 C 0.20488(19) -0.3221(3) 0.13449(9) 0.0261(4) Uani 1 1 d . . . . .
H23 H 0.2057 -0.3407 0.1745 0.031 Uiso 1 1 calc R . . . .
C24 C 0.74170(19) -0.9466(3) 0.12388(10) 0.0309(5) Uani 1 1 d . . . . .
H24 H 0.8217 -0.9111 0.1365 0.037 Uiso 1 1 calc R . . . .
N25 N 0.43238(19) -1.1807(3) 0.22967(9) 0.0399(5) Uani 1 1 d . . . . .
N26 N 0.0845(2) -0.9392(3) 0.31815(10) 0.0460(6) Uani 1 1 d . . . . .
C27 C 0.65523(19) -0.8740(3) 0.14748(9) 0.0295(5) Uani 1 1 d . . . . .
H27 H 0.6760 -0.7903 0.1766 0.035 Uiso 1 1 calc R . . . .
C28 C 0.48476(19) -0.6009(3) 0.08673(9) 0.0264(4) Uani 1 1 d . . . . .
N29 N 0.5509(2) -0.5488(3) 0.06202(10) 0.0437(5) Uani 1 1 d . . . . .
C30 C 0.50955(19) -1.0542(3) 0.08851(11) 0.0307(5) Uani 1 1 d . . . . .
H30 H 0.4303 -1.0932 0.0770 0.037 Uiso 1 1 calc R . . . .
C31 C 0.2724(2) -0.8966(3) 0.29546(10) 0.0331(5) Uani 1 1 d . . . . .
H31 H 0.3564 -0.9000 0.3081 0.040 Uiso 1 1 calc R . . . .
C32 C 0.0332(2) -0.8928(5) 0.26377(12) 0.0567(9) Uani 1 1 d . . . . .
H32 H -0.0509 -0.8917 0.2523 0.068 Uiso 1 1 calc R . . . .
C33 C 0.0949(2) -0.8458(4) 0.22276(11) 0.0447(7) Uani 1 1 d . . . . .
H33 H 0.0542 -0.8124 0.1845 0.054 Uiso 1 1 calc R . . . .
O0AA O -0.03941(18) 0.4780(2) 0.07249(8) 0.0412(4) Uani 1 1 d . . . . .
H0AA H -0.0967 0.5356 0.0508 0.062 Uiso 1 1 d G . . . .
H0AB H -0.0322 0.5037 0.1091 0.062 Uiso 1 1 d G . . . .
O1 O 0.89769(13) -1.0485(2) 0.05879(6) 0.0264(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
Co1 O3 2.1093(14) 3 ?
Co1 O3 2.1093(14) . ?
Co1 N4 2.1569(17) 3 ?
Co1 N4 2.1569(17) . ?
Co1 O1 2.0661(15) 1_465 ?
Co1 O1 2.0661(15) 3_645 ?
N2 C11 1.334(3) . ?
N2 C15 1.341(3) . ?
N4 C16 1.338(3) . ?
N4 C19 1.343(3) . ?
C6 C8 1.394(3) . ?
C6 C12 1.490(3) . ?
C6 C13 1.402(3) . ?
O7 C17 1.245(3) . ?
C8 C11 1.405(3) . ?
C8 C18 1.442(3) . ?
C9 C15 1.484(3) . ?
C9 C20 1.388(3) . ?
C9 C23 1.398(3) . ?
C10 C11 1.486(3) . ?
C10 C31 1.378(3) . ?
C10 C33 1.388(3) . ?
C12 C27 1.390(3) . ?
C12 C30 1.386(3) . ?
C13 C15 1.402(3) . ?
C13 C28 1.435(3) . ?
C14 C17 1.516(3) . ?
C14 C22 1.380(3) . ?
C14 C24 1.384(3) . ?
C16 C20 1.392(3) . ?
C17 O1 1.262(3) . ?
C18 N25 1.137(3) . ?
C19 C23 1.375(3) . ?
C21 N26 1.324(3) . ?
C21 C31 1.397(3) . ?
C22 C30 1.392(3) . ?
C24 C27 1.389(3) . ?
N26 C32 1.328(4) . ?
C28 N29 1.148(3) . ?
C32 C33 1.386(3) . ?
O1 Co1 2.0660(15) 1_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O3 180.0 3 . ?
O3 Co1 N4 91.99(6) . 3 ?
O3 Co1 N4 88.01(6) . . ?
O3 Co1 N4 91.99(6) 3 . ?
O3 Co1 N4 88.01(6) 3 3 ?
N4 Co1 N4 180.0 3 . ?
O1 Co1 O3 91.41(6) 3_645 . ?
O1 Co1 O3 88.59(6) 1_465 . ?
O1 Co1 O3 91.41(6) 1_465 3 ?
O1 Co1 O3 88.59(6) 3_645 3 ?
O1 Co1 N4 91.11(6) 1_465 . ?
O1 Co1 N4 88.89(6) 1_465 3 ?
O1 Co1 N4 91.11(6) 3_645 3 ?
O1 Co1 N4 88.89(6) 3_645 . ?
O1 Co1 O1 180.00(11) 3_645 1_465 ?
C11 N2 C15 119.61(17) . . ?
C16 N4 Co1 121.43(13) . . ?
C16 N4 C19 117.62(18) . . ?
C19 N4 Co1 118.74(14) . . ?
C8 C6 C12 122.98(18) . . ?
C8 C6 C13 117.50(18) . . ?
C13 C6 C12 119.51(17) . . ?
C6 C8 C11 119.32(18) . . ?
C6 C8 C18 119.04(18) . . ?
C11 C8 C18 121.60(18) . . ?
C20 C9 C15 122.27(18) . . ?
C20 C9 C23 118.38(19) . . ?
C23 C9 C15 119.11(18) . . ?
C31 C10 C11 121.62(19) . . ?
C31 C10 C33 118.6(2) . . ?
C33 C10 C11 119.69(19) . . ?
N2 C11 C8 122.15(18) . . ?
N2 C11 C10 115.11(18) . . ?
C8 C11 C10 122.73(19) . . ?
C27 C12 C6 120.30(18) . . ?
C30 C12 C6 119.54(18) . . ?
C30 C12 C27 119.87(19) . . ?
C6 C13 C15 119.86(18) . . ?
C6 C13 C28 117.38(18) . . ?
C15 C13 C28 122.71(18) . . ?
C22 C14 C17 119.9(2) . . ?
C22 C14 C24 119.9(2) . . ?
C24 C14 C17 119.95(19) . . ?
N2 C15 C9 114.27(17) . . ?
N2 C15 C13 121.30(18) . . ?
C13 C15 C9 124.34(18) . . ?
N4 C16 C20 123.38(19) . . ?
O7 C17 C14 118.58(19) . . ?
O7 C17 O1 125.7(2) . . ?
O1 C17 C14 115.73(19) . . ?
N25 C18 C8 178.9(3) . . ?
N4 C19 C23 123.0(2) . . ?
C9 C20 C16 118.32(19) . . ?
N26 C21 C31 123.3(2) . . ?
C14 C22 C30 119.9(2) . . ?
C19 C23 C9 119.10(19) . . ?
C14 C24 C27 120.4(2) . . ?
C21 N26 C32 117.4(2) . . ?
C24 C27 C12 119.6(2) . . ?
N29 C28 C13 174.9(2) . . ?
C12 C30 C22 120.1(2) . . ?
C10 C31 C21 118.6(2) . . ?
N26 C32 C33 124.0(2) . . ?
C32 C33 C10 118.2(2) . . ?
C17 O1 Co1 128.18(14) . 1_645 ?

_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 1439974'
_audit_update_record             
;
2015-12-02 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_audit_creation_date             2015-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H34 Co3 N10 O12'
_chemical_formula_sum            'C56 H34 Co3 N10 O12'
_chemical_formula_weight         1215.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co'
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'
Co Co -2.3653 3.6143 '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                   6.7020(3)
_cell_length_b                   11.4636(4)
_cell_length_c                   17.2245(6)
_cell_angle_alpha                106.650(3)
_cell_angle_beta                 91.064(4)
_cell_angle_gamma                98.714(4)
_cell_volume                     1250.53(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    185.00(10)
_cell_measurement_theta_max      73.1690
_cell_measurement_theta_min      4.1420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             617
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.241
_diffrn_reflns_theta_min         4.080
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      185.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492  125.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   19.0000    0.0000 127

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   38.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1492  -99.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1492 -125.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1492 -125.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.00  167.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -15.0000  -60.0000 106

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   58.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -15.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  138.00  174.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  125.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   49.00   90.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  120.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872 -125.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   63.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   28.00   90.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00   78.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00  109.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -94.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
 16 omega   22.00  108.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -94.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
 17 omega   28.00   79.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 18 omega   51.00   77.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   69.00  139.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -77.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
 20 omega   94.00  122.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  125.0000  -90.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0456026000
_diffrn_orient_matrix_UB_12      -0.1045301000
_diffrn_orient_matrix_UB_13      -0.0805073000
_diffrn_orient_matrix_UB_21      -0.2174644000
_diffrn_orient_matrix_UB_22      0.0268967000
_diffrn_orient_matrix_UB_23      -0.0049992000
_diffrn_orient_matrix_UB_31      0.0702999000
_diffrn_orient_matrix_UB_32      0.0925577000
_diffrn_orient_matrix_UB_33      -0.0473930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4481
_reflns_number_total             4868
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.050
_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)+(0.0465P)²+0.8439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3AA(H3AA,H3AB)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 1.0000 0.5000 0.0000 0.00864(11) Uani 1 2 d S T P . .
Co2 Co 0.46282(5) 0.47567(3) 0.08263(2) 0.01094(10) Uani 1 1 d . . . . .
O0AA O 0.9902(2) 0.68057(14) -0.00199(9) 0.0165(3) Uani 1 1 d . . . . .
N7 N 0.5915(3) 0.39138(18) 0.17116(12) 0.0183(4) Uani 1 1 d . . . . .
C9 C 0.8586(3) 0.74291(19) -0.01209(13) 0.0151(4) Uani 1 1 d . . . . .
N10 N 1.0069(3) 0.16752(19) 0.30459(12) 0.0208(4) Uani 1 1 d . . . . .
C12 C 0.8628(4) 0.2998(2) 0.20882(14) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.9829 0.2698 0.1954 0.025 Uiso 1 1 calc R . . . .
N13 N 1.2697(4) 0.0377(2) 0.52259(14) 0.0308(5) Uani 1 1 d . . . . .
N16 N 1.4719(4) -0.1355(2) 0.21125(15) 0.0338(5) Uani 1 1 d . . . . .
C18 C 0.9824(4) 0.2387(2) 0.47338(13) 0.0182(4) Uani 1 1 d . . . . .
C19 C 0.8908(4) 0.2508(2) 0.33929(14) 0.0190(5) Uani 1 1 d . . . . .
C20 C 1.1971(4) 0.0874(2) 0.48350(14) 0.0214(5) Uani 1 1 d . . . . .
C21 C 0.7800(4) 0.2977(2) 0.28179(14) 0.0196(5) Uani 1 1 d . . . . .
C22 C 1.1286(4) 0.3152(2) 0.61715(14) 0.0197(5) Uani 1 1 d . . . . .
H22 H 1.2577 0.3138 0.5984 0.024 Uiso 1 1 calc R . . . .
C23 C 0.9601(4) 0.2757(2) 0.56216(13) 0.0179(4) Uani 1 1 d . . . . .
C24 C 0.8809(4) 0.2919(2) 0.42379(14) 0.0211(5) Uani 1 1 d . . . . .
C25 C 1.1386(4) 0.9212(2) -0.00241(16) 0.0237(5) Uani 1 1 d . . . . .
H25 H 1.2318 0.8682 -0.0043 0.028 Uiso 1 1 calc R . . . .
C26 C 1.1145(4) 0.1196(2) 0.35043(14) 0.0182(5) Uani 1 1 d . . . . .
C27 C 0.7640(4) 0.3473(2) 0.15629(14) 0.0196(5) Uani 1 1 d . . . . .
H27 H 0.8218 0.3485 0.1078 0.024 Uiso 1 1 calc R . . . .
C28 C 0.5956(4) 0.3386(3) 0.29661(15) 0.0256(5) Uani 1 1 d . . . . .
H28 H 0.5322 0.3357 0.3438 0.031 Uiso 1 1 calc R . . . .
C29 C 0.9328(4) 0.8768(2) -0.00501(14) 0.0184(4) Uani 1 1 d . . . . .
C30 C 1.1007(3) 0.1504(2) 0.43522(13) 0.0176(4) Uani 1 1 d . . . . .
C31 C 0.7679(4) 0.2756(2) 0.59129(14) 0.0237(5) Uani 1 1 d . . . . .
H31 H 0.6543 0.2449 0.5552 0.028 Uiso 1 1 calc R . . . .
C32 C 0.7942(4) 0.9558(2) -0.00293(17) 0.0245(5) Uani 1 1 d . . . . .
H32 H 0.6564 0.9265 -0.0051 0.029 Uiso 1 1 calc R . . . .
C33 C 1.2405(4) 0.0308(2) 0.30443(14) 0.0208(5) Uani 1 1 d . . . . .
C34 C 1.5376(4) -0.0635(3) 0.28572(18) 0.0310(6) Uani 1 1 d . . . . .
H34 H 1.6638 -0.0697 0.3061 0.037 Uiso 1 1 calc R . . . .
C35 C 0.5074(4) 0.3837(2) 0.24005(15) 0.0248(5) Uani 1 1 d . . . . .
H35 H 0.3833 0.4100 0.2504 0.030 Uiso 1 1 calc R . . . .
C36 C 1.4292(4) 0.0199(2) 0.33456(16) 0.0250(5) Uani 1 1 d . . . . .
H36 H 1.4812 0.0676 0.3863 0.030 Uiso 1 1 calc R . . . .
C37 C 1.1713(4) -0.0439(2) 0.22641(15) 0.0284(6) Uani 1 1 d . . . . .
H37 H 1.0471 -0.0384 0.2039 0.034 Uiso 1 1 calc R . . . .
C39 C 0.7914(5) 0.3992(3) 0.46271(18) 0.0384(7) Uani 1 1 d . . . . .
C40 C 1.2887(5) -0.1256(3) 0.18318(16) 0.0340(6) Uani 1 1 d . . . . .
H40 H 1.2386 -0.1765 0.1320 0.041 Uiso 1 1 calc R . . . .
N1 N 0.7292(5) 0.4884(3) 0.49542(19) 0.0555(8) Uani 1 1 d . . . . .
C4 C 0.9133(3) 0.3630(2) 0.72851(13) 0.0154(4) Uani 1 1 d . . . . .
C5 C 1.1047(4) 0.3568(2) 0.70011(13) 0.0186(5) Uani 1 1 d . . . . .
H5 H 1.2176 0.3806 0.7367 0.022 Uiso 1 1 calc R . . . .
C6 C 0.7445(4) 0.3209(2) 0.67355(14) 0.0232(5) Uani 1 1 d . . . . .
H6 H 0.6155 0.3233 0.6923 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8817(3) 0.4212(2) 0.81650(13) 0.0146(4) Uani 1 1 d . . . . .
O1 O 1.0008(2) 0.41147(14) 0.87062(9) 0.0162(3) Uani 1 1 d . . . . .
O2 O 0.7366(3) 0.47914(17) 0.82892(10) 0.0241(4) Uani 1 1 d . . . . .
O1AA O 0.6731(2) 0.70454(14) -0.02956(11) 0.0210(3) Uani 1 1 d . . . . .
O2AA O 0.6858(2) 0.45071(14) -0.00168(9) 0.0109(3) Uani 1 1 d . . . . .
O3AA O 0.6303(3) 0.65196(15) 0.13985(11) 0.0248(4) Uani 1 1 d . . . . .
H3AA H 0.7547 0.6458 0.1452 0.037 Uiso 1 1 d GR . . . .
H3AB H 0.5864 0.6796 0.1867 0.037 Uiso 1 1 d GR . . . .
H2AA H 0.671(4) 0.381(3) -0.0230(18) 0.017(7) Uiso 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
Co1 O0AA 2.0910(14) . ?
Co1 O0AA 2.0911(14) 2_765 ?
Co1 O1 2.1685(15) 1_554 ?
Co1 O1 2.1685(15) 2_766 ?
Co1 O2AA 2.0934(14) . ?
Co1 O2AA 2.0934(14) 2_765 ?
Co2 N7 2.2475(18) . ?
Co2 O2 2.0514(16) 2_666 ?
Co2 O1AA 2.0616(16) 2_665 ?
Co2 O2AA 2.1274(14) 2_665 ?
Co2 O2AA 2.0967(15) . ?
Co2 O3AA 2.1083(17) . ?
O0AA C9 1.255(3) . ?
N7 C27 1.331(3) . ?
N7 C35 1.343(3) . ?
C9 C29 1.509(3) . ?
C9 O1AA 1.255(3) . ?
N10 C19 1.338(3) . ?
N10 C26 1.339(3) . ?
C12 C21 1.388(3) . ?
C12 C27 1.387(3) . ?
N13 C20 1.144(3) . ?
N16 C34 1.335(4) . ?
N16 C40 1.344(4) . ?
C18 C23 1.482(3) . ?
C18 C24 1.402(3) . ?
C18 C30 1.402(3) . ?
C19 C21 1.490(3) . ?
C19 C24 1.402(3) . ?
C20 C30 1.448(3) . ?
C21 C28 1.390(3) . ?
C22 C23 1.392(3) . ?
C22 C5 1.391(3) . ?
C23 C31 1.391(3) . ?
C24 C39 1.446(4) . ?
C25 C29 1.391(3) . ?
C25 C32 1.390(3) 2_775 ?
C26 C30 1.409(3) . ?
C26 C33 1.483(3) . ?
C28 C35 1.388(3) . ?
C29 C32 1.386(3) . ?
C31 C6 1.383(3) . ?
C32 C25 1.390(3) 2_775 ?
C33 C36 1.395(3) . ?
C33 C37 1.397(3) . ?
C34 C36 1.387(3) . ?
C37 C40 1.377(4) . ?
C39 N1 1.159(4) . ?
C4 C5 1.385(3) . ?
C4 C6 1.394(3) . ?
C4 C3 1.504(3) . ?
C3 O1 1.256(3) . ?
C3 O2 1.247(3) . ?
O1 Co1 2.1685(15) 1_556 ?
O2 Co2 2.0514(16) 2_666 ?
O1AA Co2 2.0615(16) 2_665 ?
O2AA Co2 2.1273(14) 2_665 ?

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
O0AA Co1 O0AA 180.0 . 2_765 ?
O0AA Co1 O1 99.23(6) 2_765 2_766 ?
O0AA Co1 O1 80.77(6) . 2_766 ?
O0AA Co1 O1 80.77(6) 2_765 1_554 ?
O0AA Co1 O1 99.23(6) . 1_554 ?
O0AA Co1 O2AA 94.78(6) . . ?
O0AA Co1 O2AA 85.22(6) 2_765 . ?
O0AA Co1 O2AA 85.22(6) . 2_765 ?
O0AA Co1 O2AA 94.78(6) 2_765 2_765 ?
O1 Co1 O1 180.00(8) 1_554 2_766 ?
O2AA Co1 O1 88.06(6) 2_765 1_554 ?
O2AA Co1 O1 91.94(6) 2_765 2_766 ?
O2AA Co1 O1 91.94(6) . 1_554 ?
O2AA Co1 O1 88.06(6) . 2_766 ?
O2AA Co1 O2AA 180.0 . 2_765 ?
O2 Co2 N7 82.33(7) 2_666 . ?
O2 Co2 O1AA 97.50(7) 2_666 2_665 ?
O2 Co2 O2AA 93.61(6) 2_666 2_665 ?
O2 Co2 O2AA 173.19(7) 2_666 . ?
O2 Co2 O3AA 85.57(7) 2_666 . ?
O1AA Co2 N7 82.02(7) 2_665 . ?
O1AA Co2 O2AA 89.31(6) 2_665 . ?
O1AA Co2 O2AA 95.26(6) 2_665 2_665 ?
O1AA Co2 O3AA 173.62(6) 2_665 . ?
O2AA Co2 N7 98.40(6) . . ?
O2AA Co2 N7 174.74(7) 2_665 . ?
O2AA Co2 O2AA 86.02(6) . 2_665 ?
O2AA Co2 O3AA 87.63(7) . . ?
O3AA Co2 N7 92.89(7) . . ?
O3AA Co2 O2AA 90.11(6) . 2_665 ?
C9 O0AA Co1 137.56(14) . . ?
C27 N7 Co2 119.02(15) . . ?
C27 N7 C35 116.67(19) . . ?
C35 N7 Co2 124.30(16) . . ?
O0AA C9 C29 116.5(2) . . ?
O0AA C9 O1AA 126.70(19) . . ?
O1AA C9 C29 116.82(19) . . ?
C19 N10 C26 120.2(2) . . ?
C27 C12 C21 119.1(2) . . ?
C34 N16 C40 117.0(2) . . ?
C24 C18 C23 119.9(2) . . ?
C30 C18 C23 122.9(2) . . ?
C30 C18 C24 117.3(2) . . ?
N10 C19 C21 115.0(2) . . ?
N10 C19 C24 121.5(2) . . ?
C24 C19 C21 123.5(2) . . ?
N13 C20 C30 178.6(3) . . ?
C12 C21 C19 118.8(2) . . ?
C12 C21 C28 117.6(2) . . ?
C28 C21 C19 123.5(2) . . ?
C5 C22 C23 120.3(2) . . ?
C22 C23 C18 121.2(2) . . ?
C31 C23 C18 119.6(2) . . ?
C31 C23 C22 119.2(2) . . ?
C18 C24 C39 118.0(2) . . ?
C19 C24 C18 119.8(2) . . ?
C19 C24 C39 121.6(2) . . ?
C32 C25 C29 120.4(2) 2_775 . ?
N10 C26 C30 121.2(2) . . ?
N10 C26 C33 114.6(2) . . ?
C30 C26 C33 124.1(2) . . ?
N7 C27 C12 123.9(2) . . ?
C35 C28 C21 119.1(2) . . ?
C25 C29 C9 120.7(2) . . ?
C32 C29 C9 119.6(2) . . ?
C32 C29 C25 119.6(2) . . ?
C18 C30 C20 118.9(2) . . ?
C18 C30 C26 119.7(2) . . ?
C26 C30 C20 121.2(2) . . ?
C6 C31 C23 120.4(2) . . ?
C29 C32 C25 120.0(2) . 2_775 ?
C36 C33 C26 123.0(2) . . ?
C36 C33 C37 117.8(2) . . ?
C37 C33 C26 119.2(2) . . ?
N16 C34 C36 124.0(3) . . ?
N7 C35 C28 123.5(2) . . ?
C34 C36 C33 118.5(2) . . ?
C40 C37 C33 119.4(3) . . ?
N1 C39 C24 176.6(4) . . ?
N16 C40 C37 123.3(3) . . ?
C5 C4 C6 119.4(2) . . ?
C5 C4 C3 122.1(2) . . ?
C6 C4 C3 118.4(2) . . ?
C4 C5 C22 120.3(2) . . ?
C31 C6 C4 120.3(2) . . ?
O1 C3 C4 119.67(19) . . ?
O2 C3 C4 115.01(19) . . ?
O2 C3 O1 125.3(2) . . ?
C3 O1 Co1 126.07(14) . 1_556 ?
C3 O2 Co2 137.69(15) . 2_666 ?
C9 O1AA Co2 126.71(14) . 2_665 ?
Co1 O2AA Co2 136.81(8) . . ?
Co1 O2AA Co2 110.66(6) . 2_665 ?
Co2 O2AA Co2 93.97(6) . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
