# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2011190'
loop_
_audit_author_name
_audit_author_address
'Yun-Long Wu'
;Xian Polytechnic University
China
;
_audit_update_record             
;
2020-07-26 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2017-03-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C84 H44 Co6 N4 O36), 2(C3 H7 N O), 2(C2 H8 N)'
_chemical_formula_sum            'C52 H52 Co3 N6 O20'
_chemical_formula_weight         1257.78
_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 0.0030 0.0020 '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 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.979(2)
_cell_length_b                   12.436(2)
_cell_length_c                   16.164(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.613(3)
_cell_angle_gamma                90
_cell_volume                     2809.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.275
_cell_measurement_theta_min      2.521
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0652 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.9048.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15219
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4383
_reflns_number_total             5710
_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       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    ?
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.105
_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)+(0.0759P)²+2.1826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H4B-O4 = O4-H4A
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(N3) \\sim Ueq,
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O10, N2, C22, C23, C24, N3, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16), C19(H19), C20(H20),
 C21(H21), C22(H22)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_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 1.0000 1.0000 0.01191(16) Uani 1 2 d S T P . .
Co2 Co 0.74688(3) 0.48768(3) 0.50503(3) 0.01135(14) Uani 1 1 d . . . . .
O1 O 0.54578(17) 0.9709(2) 0.88374(14) 0.0208(5) Uani 1 1 d . . . . .
O2 O 0.69666(17) 0.9101(2) 0.88672(15) 0.0217(6) Uani 1 1 d . . . . .
O3 O 0.68682(17) 0.59940(19) 0.58417(15) 0.0228(6) Uani 1 1 d . . . . .
O4 O 0.86934(16) 0.59057(19) 0.48658(15) 0.0158(5) Uani 1 1 d D . . . .
H4A H 0.861(3) 0.619(3) 0.4418(16) 0.024 Uiso 1 1 d DR . . . .
H4B H 0.860(3) 0.634(3) 0.5245(19) 0.024 Uiso 1 1 d DR . . . .
O5 O 0.68773(17) 0.5708(2) 0.39871(15) 0.0213(5) Uani 1 1 d . . . . .
O6 O 0.79803(18) 0.6849(2) 0.35465(17) 0.0325(7) Uani 1 1 d . . . . .
O7 O 0.71156(17) 0.8750(2) 0.08338(15) 0.0221(6) Uani 1 1 d . . . . .
O8 O 0.56112(16) 0.85730(19) 0.03850(14) 0.0186(5) Uani 1 1 d . . . . .
O9 O 0.79308(19) 0.7302(2) 0.5999(2) 0.0388(8) Uani 1 1 d . . . . .
N1 N 0.38403(19) 0.5941(2) 0.48643(17) 0.0151(6) Uani 1 1 d . . . . .
C1 C 0.6147(2) 0.9196(3) 0.8547(2) 0.0160(7) Uani 1 1 d . . . . .
C2 C 0.5929(2) 0.8637(3) 0.7739(2) 0.0203(7) Uani 1 1 d . . . . .
C3 C 0.6614(2) 0.8096(3) 0.7272(2) 0.0188(7) Uani 1 1 d . . . . .
H3 H 0.7263 0.8107 0.7452 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6373(2) 0.7540(3) 0.6552(2) 0.0175(7) Uani 1 1 d . . . . .
C5 C 0.7131(2) 0.6900(3) 0.6092(2) 0.0178(7) Uani 1 1 d . . . . .
C6 C 0.7144(2) 0.6479(3) 0.3556(2) 0.0172(7) Uani 1 1 d . . . . .
C7 C 0.6398(2) 0.6997(3) 0.2997(2) 0.0170(7) Uani 1 1 d . . . . .
C8 C 0.6685(2) 0.7447(3) 0.2246(2) 0.0178(7) Uani 1 1 d . . . . .
H8 H 0.7346 0.7490 0.2119 0.021 Uiso 1 1 calc R . . . .
C9 C 0.6003(2) 0.7833(3) 0.1682(2) 0.0181(7) Uani 1 1 d . . . . .
C10 C 0.6271(2) 0.8421(3) 0.0902(2) 0.0146(7) Uani 1 1 d . . . . .
C11 C 0.5041(3) 0.7741(3) 0.1865(2) 0.0272(9) Uani 1 1 d . . . . .
H11 H 0.4573 0.7963 0.1471 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4760(2) 0.7331(3) 0.2615(2) 0.0273(9) Uani 1 1 d . . . . .
H12 H 0.4098 0.7286 0.2736 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5431(2) 0.6980(3) 0.3200(2) 0.0166(7) Uani 1 1 d . . . . .
C14 C 0.5071(2) 0.6718(3) 0.4039(2) 0.0166(7) Uani 1 1 d . . . . .
C15 C 0.4258(2) 0.6100(3) 0.41306(19) 0.0153(7) Uani 1 1 d . . . . .
H15 H 0.3983 0.5772 0.3653 0.018 Uiso 1 1 calc R . . . .
C16 C 0.4246(2) 0.6390(3) 0.5534(2) 0.0173(7) Uani 1 1 d . . . . .
H16 H 0.3956 0.6273 0.6055 0.021 Uiso 1 1 calc R . . . .
C17 C 0.5063(2) 0.7014(3) 0.5509(2) 0.0173(7) Uani 1 1 d . . . . .
C18 C 0.5412(2) 0.7555(3) 0.6276(2) 0.0191(7) Uani 1 1 d . . . . .
C19 C 0.4744(3) 0.8126(3) 0.6725(2) 0.0313(9) Uani 1 1 d . . . . .
H19 H 0.4100 0.8154 0.6532 0.038 Uiso 1 1 calc R . . . .
C20 C 0.4991(3) 0.8662(3) 0.7454(2) 0.0306(9) Uani 1 1 d . . . . .
H20 H 0.4519 0.9043 0.7754 0.037 Uiso 1 1 calc R . . . .
C21 C 0.5477(2) 0.7181(3) 0.4741(2) 0.0164(7) Uani 1 1 d . . . . .
H21 H 0.6036 0.7610 0.4696 0.020 Uiso 1 1 calc R . . . .
O10 O 0.7843(13) 0.9859(10) 0.4731(9) 0.277(6) Uani 1 1 d . U . . .
N2 N 0.7501(8) 1.0624(8) 0.5907(8) 0.160(3) Uani 1 1 d . U . . .
C22 C 0.7871(12) 0.9754(12) 0.5522(11) 0.188(5) Uani 1 1 d . U . . .
H22 H 0.8121 0.9141 0.5802 0.225 Uiso 1 1 calc R . . . .
C23 C 0.7572(14) 1.0544(12) 0.6834(10) 0.219(6) Uani 1 1 d . U . . .
H23A H 0.7433 0.9805 0.7006 0.329 Uiso 1 1 calc GR . . . .
H23B H 0.7109 1.1035 0.7084 0.329 Uiso 1 1 calc GR . . . .
H23C H 0.8220 1.0740 0.7016 0.329 Uiso 1 1 calc GR . . . .
C24 C 0.7408(12) 1.1629(10) 0.5585(11) 0.214(6) Uani 1 1 d . U . . .
H24A H 0.7879 1.2108 0.5846 0.320 Uiso 1 1 calc GR . . . .
H24B H 0.6762 1.1899 0.5691 0.320 Uiso 1 1 calc GR . . . .
H24C H 0.7515 1.1604 0.4988 0.320 Uiso 1 1 calc GR . . . .
N3 N 0.8810(6) 0.8819(5) 0.3643(4) 0.102(2) Uani 1 1 d . U . . .
H3A H 0.8508 0.8207 0.3475 0.123 Uiso 1 1 calc R . . . .
H3B H 0.8388 0.9212 0.3942 0.123 Uiso 1 1 calc R . . . .
C25 C 0.9072(9) 0.9394(7) 0.2963(6) 0.140(4) Uani 1 1 d . U . . .
H25A H 0.8538 0.9417 0.2566 0.209 Uiso 1 1 calc GR . . . .
H25B H 0.9625 0.9051 0.2706 0.209 Uiso 1 1 calc GR . . . .
H25C H 0.9241 1.0128 0.3130 0.209 Uiso 1 1 calc GR . . . .
C26 C 0.9716(10) 0.8500(9) 0.4230(9) 0.191(6) Uani 1 1 d . U . . .
H26A H 1.0082 0.7924 0.3967 0.287 Uiso 1 1 calc GR . . . .
H26B H 0.9485 0.8253 0.4768 0.287 Uiso 1 1 calc GR . . . .
H26C H 1.0127 0.9131 0.4309 0.287 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 2.024(2) 3_677 ?
Co1 O1 2.024(2) . ?
Co1 O4 2.155(2) 2_656 ?
Co1 O4 2.155(2) 4_576 ?
Co1 O8 2.063(2) 1_556 ?
Co1 O8 2.063(2) 3_676 ?
Co2 O2 2.141(2) 2_646 ?
Co2 O3 2.072(2) . ?
Co2 O4 2.160(2) . ?
Co2 O5 2.162(2) . ?
Co2 O7 2.089(2) 2_645 ?
Co2 N1 2.100(3) 3_666 ?
O1 C1 1.251(4) . ?
O2 Co2 2.141(2) 2_656 ?
O2 C1 1.258(4) . ?
O3 C5 1.251(4) . ?
O4 Co1 2.155(2) 2_646 ?
O4 H4A 0.815(19) . ?
O4 H4B 0.826(19) . ?
O5 C6 1.245(4) . ?
O6 C6 1.257(4) . ?
O7 Co2 2.089(2) 2_655 ?
O7 C10 1.255(4) . ?
O8 Co1 2.063(2) 1_554 ?
O8 C10 1.253(4) . ?
O9 C5 1.236(4) . ?
N1 Co2 2.100(3) 3_666 ?
N1 C15 1.342(4) . ?
N1 C16 1.338(4) . ?
C1 C2 1.508(4) . ?
C2 C3 1.399(5) . ?
C2 C20 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 C5 1.525(5) . ?
C4 C18 1.411(5) . ?
C6 C7 1.516(4) . ?
C7 C8 1.398(5) . ?
C7 C13 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(4) . ?
C9 C10 1.507(5) . ?
C9 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(5) . ?
C13 C14 1.488(5) . ?
C14 C15 1.381(5) . ?
C14 C21 1.388(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 C18 1.487(4) . ?
C17 C21 1.391(5) . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
O10 C22 1.285(18) . ?
N2 C22 1.354(15) . ?
N2 C23 1.504(17) . ?
N2 C24 1.359(14) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C25 1.364(10) . ?
N3 C26 1.623(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 O1 180.0 3_677 . ?
O1 Co1 O4 84.89(10) . 2_656 ?
O1 Co1 O4 95.11(10) . 4_576 ?
O1 Co1 O4 95.11(10) 3_677 2_656 ?
O1 Co1 O4 84.89(10) 3_677 4_576 ?
O1 Co1 O8 89.54(10) 3_677 3_676 ?
O1 Co1 O8 90.46(10) 3_677 1_556 ?
O1 Co1 O8 89.54(10) . 1_556 ?
O1 Co1 O8 90.46(10) . 3_676 ?
O4 Co1 O4 180.0 2_656 4_576 ?
O8 Co1 O4 85.91(9) 1_556 4_576 ?
O8 Co1 O4 85.91(9) 3_676 2_656 ?
O8 Co1 O4 94.09(9) 1_556 2_656 ?
O8 Co1 O4 94.09(9) 3_676 4_576 ?
O8 Co1 O8 180.00(12) 3_676 1_556 ?
O2 Co2 O4 95.39(9) 2_646 . ?
O2 Co2 O5 177.81(10) 2_646 . ?
O3 Co2 O2 86.90(10) . 2_646 ?
O3 Co2 O4 90.86(9) . . ?
O3 Co2 O5 90.92(10) . . ?
O3 Co2 O7 171.80(9) . 2_645 ?
O3 Co2 N1 85.71(10) . 3_666 ?
O4 Co2 O5 84.49(9) . . ?
O7 Co2 O2 98.86(10) 2_645 2_646 ?
O7 Co2 O4 94.38(10) 2_645 . ?
O7 Co2 O5 83.33(10) 2_645 . ?
O7 Co2 N1 88.21(10) 2_645 3_666 ?
N1 Co2 O2 92.40(10) 3_666 2_646 ?
N1 Co2 O4 171.31(9) 3_666 . ?
N1 Co2 O5 87.58(10) 3_666 . ?
C1 O1 Co1 133.8(2) . . ?
C1 O2 Co2 128.3(2) . 2_656 ?
C5 O3 Co2 133.2(2) . . ?
Co1 O4 Co2 110.40(10) 2_646 . ?
Co1 O4 H4A 116(3) 2_646 . ?
Co1 O4 H4B 114(3) 2_646 . ?
Co2 O4 H4A 106(3) . . ?
Co2 O4 H4B 99(3) . . ?
H4A O4 H4B 111(4) . . ?
C6 O5 Co2 134.4(2) . . ?
C10 O7 Co2 123.2(2) . 2_655 ?
C10 O8 Co1 129.1(2) . 1_554 ?
C15 N1 Co2 121.1(2) . 3_666 ?
C16 N1 Co2 120.7(2) . 3_666 ?
C16 N1 C15 117.9(3) . . ?
O1 C1 O2 126.6(3) . . ?
O1 C1 C2 114.2(3) . . ?
O2 C1 C2 119.2(3) . . ?
C3 C2 C1 123.8(3) . . ?
C20 C2 C1 117.4(3) . . ?
C20 C2 C3 118.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 C18 118.7(3) . . ?
C18 C4 C5 121.1(3) . . ?
O3 C5 C4 115.1(3) . . ?
O9 C5 O3 126.0(3) . . ?
O9 C5 C4 118.9(3) . . ?
O5 C6 O6 124.9(3) . . ?
O5 C6 C7 117.0(3) . . ?
O6 C6 C7 118.1(3) . . ?
C8 C7 C6 119.1(3) . . ?
C13 C7 C6 121.0(3) . . ?
C13 C7 C8 119.9(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 122.6(3) . . ?
C11 C9 C8 119.3(3) . . ?
C11 C9 C10 118.0(3) . . ?
O7 C10 C9 118.3(3) . . ?
O8 C10 O7 125.3(3) . . ?
O8 C10 C9 116.3(3) . . ?
C9 C11 H11 119.8 . . ?
C12 C11 C9 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C7 C13 C12 118.8(3) . . ?
C7 C13 C14 123.8(3) . . ?
C12 C13 C14 117.0(3) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 C21 118.2(3) . . ?
C21 C14 C13 121.0(3) . . ?
N1 C15 C14 122.9(3) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N1 C16 H16 118.2 . . ?
N1 C16 C17 123.6(3) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 C21 117.4(3) . . ?
C21 C17 C18 122.8(3) . . ?
C4 C18 C17 124.1(3) . . ?
C19 C18 C4 119.0(3) . . ?
C19 C18 C17 116.9(3) . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.7(3) . . ?
C20 C19 H19 119.1 . . ?
C2 C20 C19 119.7(3) . . ?
C2 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C14 C21 C17 119.9(3) . . ?
C14 C21 H21 120.1 . . ?
C17 C21 H21 120.1 . . ?
C22 N2 C23 112.6(13) . . ?
C22 N2 C24 126.5(14) . . ?
C24 N2 C23 116.6(12) . . ?
O10 C22 N2 111.6(15) . . ?
O10 C22 H22 124.2 . . ?
N2 C22 H22 124.2 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H3A N3 H3B 107.8 . . ?
C25 N3 H3A 109.1 . . ?
C25 N3 H3B 109.1 . . ?
C25 N3 C26 112.6(9) . . ?
C26 N3 H3A 109.1 . . ?
C26 N3 H3B 109.1 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O6 0.815(19) 1.84(2) 2.621(3) 160(4) .
O4 H4B O9 0.826(19) 1.96(2) 2.747(4) 160(4) .
C22 H22 O9 0.95 2.32 3.145(16) 144.3 .
C24 H24A O2 0.98 2.53 3.314(14) 136.9 2_656
N3 H3A O6 0.91 1.85 2.714(6) 158.5 .
N3 H3B O10 0.91 1.70 2.578(14) 162.6 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -34.0(5) . . . . ?
Co1 O1 C1 C2 145.1(3) . . . . ?
Co1 O8 C10 O7 -63.2(5) 1_554 . . . ?
Co1 O8 C10 C9 114.1(3) 1_554 . . . ?
Co2 O2 C1 O1 -6.0(5) 2_656 . . . ?
Co2 O2 C1 C2 175.0(2) 2_656 . . . ?
Co2 O3 C5 O9 -10.9(6) . . . . ?
Co2 O3 C5 C4 169.1(2) . . . . ?
Co2 O5 C6 O6 15.9(6) . . . . ?
Co2 O5 C6 C7 -164.7(2) . . . . ?
Co2 O7 C10 O8 12.4(5) 2_655 . . . ?
Co2 O7 C10 C9 -164.8(2) 2_655 . . . ?
Co2 N1 C15 C14 173.8(3) 3_666 . . . ?
Co2 N1 C16 C17 -174.4(3) 3_666 . . . ?
O1 C1 C2 C3 174.4(3) . . . . ?
O1 C1 C2 C20 -6.1(5) . . . . ?
O2 C1 C2 C3 -6.5(5) . . . . ?
O2 C1 C2 C20 173.0(4) . . . . ?
O5 C6 C7 C8 -148.4(3) . . . . ?
O5 C6 C7 C13 28.2(5) . . . . ?
O6 C6 C7 C8 31.0(5) . . . . ?
O6 C6 C7 C13 -152.4(4) . . . . ?
N1 C16 C17 C18 174.8(3) . . . . ?
N1 C16 C17 C21 0.2(5) . . . . ?
C1 C2 C3 C4 176.4(3) . . . . ?
C1 C2 C20 C19 -177.7(4) . . . . ?
C2 C3 C4 C5 -176.0(3) . . . . ?
C2 C3 C4 C18 1.9(5) . . . . ?
C3 C2 C20 C19 1.8(6) . . . . ?
C3 C4 C5 O3 136.9(3) . . . . ?
C3 C4 C5 O9 -43.0(5) . . . . ?
C3 C4 C18 C17 178.7(3) . . . . ?
C3 C4 C18 C19 0.5(5) . . . . ?
C4 C18 C19 C20 -1.8(6) . . . . ?
C5 C4 C18 C17 -3.4(5) . . . . ?
C5 C4 C18 C19 178.4(4) . . . . ?
C6 C7 C8 C9 173.6(3) . . . . ?
C6 C7 C13 C12 -171.1(3) . . . . ?
C6 C7 C13 C14 15.6(5) . . . . ?
C7 C8 C9 C10 174.0(3) . . . . ?
C7 C8 C9 C11 -1.6(5) . . . . ?
C7 C13 C14 C15 -140.4(4) . . . . ?
C7 C13 C14 C21 46.6(5) . . . . ?
C8 C7 C13 C12 5.5(5) . . . . ?
C8 C7 C13 C14 -167.8(3) . . . . ?
C8 C9 C10 O7 -13.6(5) . . . . ?
C8 C9 C10 O8 168.9(3) . . . . ?
C8 C9 C11 C12 3.7(6) . . . . ?
C9 C11 C12 C13 -1.2(6) . . . . ?
C10 C9 C11 C12 -172.1(4) . . . . ?
C11 C9 C10 O7 162.0(3) . . . . ?
C11 C9 C10 O8 -15.5(5) . . . . ?
C11 C12 C13 C7 -3.4(6) . . . . ?
C11 C12 C13 C14 170.3(4) . . . . ?
C12 C13 C14 C15 46.2(5) . . . . ?
C12 C13 C14 C21 -126.7(4) . . . . ?
C13 C7 C8 C9 -3.0(5) . . . . ?
C13 C14 C15 N1 -172.2(3) . . . . ?
C13 C14 C21 C17 173.1(3) . . . . ?
C15 N1 C16 C17 0.7(5) . . . . ?
C15 C14 C21 C17 0.0(5) . . . . ?
C16 N1 C15 C14 -1.3(5) . . . . ?
C16 C17 C18 C4 133.0(4) . . . . ?
C16 C17 C18 C19 -48.7(5) . . . . ?
C16 C17 C21 C14 -0.6(5) . . . . ?
C17 C18 C19 C20 179.9(4) . . . . ?
C18 C4 C5 O3 -41.0(5) . . . . ?
C18 C4 C5 O9 139.0(4) . . . . ?
C18 C17 C21 C14 -174.9(3) . . . . ?
C18 C19 C20 C2 0.6(7) . . . . ?
C20 C2 C3 C4 -3.1(6) . . . . ?
C21 C14 C15 N1 1.0(5) . . . . ?
C21 C17 C18 C4 -52.7(5) . . . . ?
C21 C17 C18 C19 125.5(4) . . . . ?
C23 N2 C22 O10 -177.1(15) . . . . ?
C24 N2 C22 O10 -22(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
