# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2249073'
loop_
_audit_author_name
_audit_author_address
'Rong Luo'
;Ocean University of China
China
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H30 Co N8 O4, C18 H14 N4, 2(H2 O)'
_chemical_formula_sum            'C63 H48 Co N12 O6'
_chemical_formula_weight         1128.06
_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      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                   9.5155(5)
_cell_length_b                   20.4042(10)
_cell_length_c                   27.4702(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.945(2)
_cell_angle_gamma                90
_cell_volume                     5282.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    251.00
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.7360
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1314 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.9359.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1609
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            176739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.764
_diffrn_reflns_theta_max         24.764
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      251.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6064
_reflns_number_total             9048
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00103(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         9048
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.039
_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)+(0.0538P)²+3.7156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6B of O6, H5A of O5
 At 1.5 times of:
  H6A of O6, H5B of O5
2. Restrained distances
 N7-C20
 1.49 with sigma of 0.02
 H5A-H6A
 2.4 with sigma of 0.02
 N7-C19
 1.38 with sigma of 0.02
 H5A-H6B
 2 with sigma of 0.02
 C20-N7
 1.48 with sigma of 0.02
 H6B-H5A
 2.4 with sigma of 0.02
 C20-N8
 1.5 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C43(H43), C44(H44), C23(H23), C11(H11), C9(H9), C19(H19), C39(H39),
 C3(H3), C6(H6), C36(H36), C35(H35), C25(H25), C32(H32), C38(H38), C22(H22),
 C20(H20), C7(H7), C33(H33), C26(H26), C45(H45), C28(H28), C4(H4), C18(H18),
 C29(H29), C17(H17), C14(H14), C42(H42), C41(H41), C15(H15), C56(H56), C50(H50),
  C51(H51), C54(H54), C62(H62), C53(H53), C60(H60), C57(H57), C58(H58),
 C61(H61), C63(H63), C46(H46), C48(H48), C47(H47)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 1.49607(4) 0.63122(2) 0.25012(2) 0.03506(13) Uani 1 1 d . . . . .
O4 O 0.8905(2) 0.81942(10) 0.69489(8) 0.0463(5) Uani 1 1 d . . . . .
O1 O 1.3853(2) 0.63797(11) 0.30556(8) 0.0492(6) Uani 1 1 d . . . . .
O2 O 1.2563(2) 0.57375(12) 0.25273(8) 0.0529(6) Uani 1 1 d . . . . .
N2 N 1.7349(2) 0.46143(11) 0.24188(9) 0.0376(6) Uani 1 1 d . . . . .
N4 N 2.8394(2) 0.18634(12) 0.21652(9) 0.0407(6) Uani 1 1 d . . . . .
O3 O 1.0950(3) 0.83716(13) 0.66906(9) 0.0613(7) Uani 1 1 d . . . . .
N3 N 2.6422(2) 0.24310(12) 0.19823(9) 0.0412(6) Uani 1 1 d . . . . .
N1 N 1.5780(3) 0.54025(12) 0.24588(9) 0.0414(6) Uani 1 1 d . . . . .
N5 N 0.8700(2) 0.65301(12) 0.45814(9) 0.0391(6) Uani 1 1 d . . . . .
N6 N 0.0843(3) 0.44930(13) 0.41266(10) 0.0482(7) Uani 1 1 d . . . . .
C8 C 0.8365(3) 0.61534(15) 0.41855(10) 0.0370(7) Uani 1 1 d . . . . .
C10 C 0.6126(3) 0.58445(14) 0.44379(10) 0.0367(7) Uani 1 1 d . . . . .
C31 C 1.8627(3) 0.42862(14) 0.23346(11) 0.0363(7) Uani 1 1 d . . . . .
C2 C 1.1586(3) 0.60820(15) 0.32382(11) 0.0378(7) Uani 1 1 d . . . . .
C5 C 0.9453(3) 0.61252(15) 0.38442(11) 0.0380(7) Uani 1 1 d . . . . .
C34 C 2.1171(3) 0.36664(15) 0.22018(11) 0.0403(7) Uani 1 1 d . . . . .
C30 C 1.7016(3) 0.52505(15) 0.23284(11) 0.0422(7) Uani 1 1 d . . . . .
H30 H 1.759943 0.554855 0.218886 0.051 Uiso 1 1 calc R U . . .
C40 C 2.5094(3) 0.27329(15) 0.20339(12) 0.0408(7) Uani 1 1 d . . . . .
C37 C 2.2522(3) 0.33420(15) 0.21394(11) 0.0400(7) Uani 1 1 d . . . . .
C13 C 0.4768(3) 0.54789(15) 0.43610(11) 0.0394(7) Uani 1 1 d . . . . .
C12 C 0.7782(3) 0.65724(15) 0.49111(11) 0.0381(7) Uani 1 1 d . . . . .
C43 C 2.7214(3) 0.20567(15) 0.23198(12) 0.0426(7) Uani 1 1 d . . . . .
H43 H 2.695451 0.194744 0.262772 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2175(3) 0.48162(15) 0.42111(12) 0.0423(7) Uani 1 1 d . . . . .
C1 C 1.2720(3) 0.60571(16) 0.29147(12) 0.0414(7) Uani 1 1 d . . . . .
C24 C 0.9221(3) 0.77455(15) 0.61773(11) 0.0418(7) Uani 1 1 d . . . . .
C27 C 0.9748(3) 0.81269(15) 0.66308(12) 0.0428(7) Uani 1 1 d . . . . .
N10 N -0.5708(4) 0.16648(16) 0.53958(12) 0.0673(9) Uani 1 1 d . . . . .
C21 C 0.8255(3) 0.69903(15) 0.53474(11) 0.0403(7) Uani 1 1 d . . . . .
C44 C 2.8353(3) 0.21258(16) 0.17019(12) 0.0477(8) Uani 1 1 d . . . . .
H44 H 2.905703 0.206913 0.149678 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0071(3) 0.76439(16) 0.58155(11) 0.0458(8) Uani 1 1 d . . . . .
H23 H 1.098130 0.783175 0.584727 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6500(3) 0.62396(15) 0.48483(11) 0.0414(7) Uani 1 1 d . . . . .
H11 H 0.587938 0.628103 0.508453 0.050 Uiso 1 1 calc R U . . .
N8 N -0.0152(3) 0.45248(15) 0.44323(12) 0.0665(9) Uani 1 1 d D . . . .
N11 N -1.4390(3) -0.06428(17) 0.61263(13) 0.0683(9) Uani 1 1 d . . . . .
C9 C 0.7092(3) 0.58093(16) 0.41032(11) 0.0417(7) Uani 1 1 d . . . . .
H9 H 0.688423 0.555112 0.381895 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0364(3) 0.41308(16) 0.37349(12) 0.0488(8) Uani 1 1 d D . . . .
H19 H 0.086211 0.403604 0.347069 0.059 Uiso 1 1 calc R U . . .
C39 C 2.4363(3) 0.25536(17) 0.24089(13) 0.0507(8) Uani 1 1 d . . . . .
H39 H 2.472624 0.222460 0.263089 0.061 Uiso 1 1 calc R U . . .
C3 C 1.1691(3) 0.64981(17) 0.36347(12) 0.0499(9) Uani 1 1 d . . . . .
H3 H 1.249197 0.676950 0.370376 0.060 Uiso 1 1 calc R U . . .
C6 C 0.9344(3) 0.57120(16) 0.34450(11) 0.0455(8) Uani 1 1 d . . . . .
H6 H 0.854285 0.544100 0.337503 0.055 Uiso 1 1 calc R U . . .
C36 C 1.9619(3) 0.46088(16) 0.21028(12) 0.0472(8) Uani 1 1 d . . . . .
H36 H 1.943952 0.503787 0.198604 0.057 Uiso 1 1 calc R U . . .
C35 C 2.0871(3) 0.43041(16) 0.20420(12) 0.0467(8) Uani 1 1 d . . . . .
H35 H 2.154429 0.453367 0.188797 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7870(3) 0.74747(16) 0.61172(12) 0.0477(8) Uani 1 1 d . . . . .
H25 H 0.727329 0.754665 0.635765 0.057 Uiso 1 1 calc R U . . .
C32 C 1.8884(3) 0.36541(15) 0.24954(13) 0.0483(8) Uani 1 1 d . . . . .
H32 H 1.820778 0.342954 0.265123 0.058 Uiso 1 1 calc R U . . .
C38 C 2.3094(3) 0.28544(17) 0.24616(13) 0.0511(9) Uani 1 1 d . . . . .
H38 H 2.260458 0.272715 0.272104 0.061 Uiso 1 1 calc R U . . .
C22 C 0.9597(3) 0.72699(16) 0.54089(12) 0.0470(8) Uani 1 1 d . . . . .
H22 H 1.019402 0.720255 0.516806 0.056 Uiso 1 1 calc R U . . .
C20 C -0.1238(3) 0.41693(17) 0.42231(14) 0.0539(9) Uani 1 1 d D . . . .
H20 H -0.208378 0.409395 0.435504 0.065 Uiso 1 1 calc R U . . .
C7 C 1.0395(3) 0.56898(17) 0.31455(12) 0.0472(8) Uani 1 1 d . . . . .
H7 H 1.029945 0.540374 0.287474 0.057 Uiso 1 1 calc R U . . .
C33 C 2.0140(3) 0.33491(15) 0.24273(13) 0.0496(9) Uani 1 1 d . . . . .
H33 H 2.030182 0.291545 0.253653 0.060 Uiso 1 1 calc R U . . .
C26 C 0.7389(3) 0.71003(16) 0.57083(11) 0.0461(8) Uani 1 1 d . . . . .
H26 H 0.647280 0.691912 0.567379 0.055 Uiso 1 1 calc R U . . .
C45 C 2.7160(3) 0.24740(18) 0.15872(13) 0.0532(9) Uani 1 1 d . . . . .
H45 H 2.688133 0.270358 0.129299 0.064 Uiso 1 1 calc R U . . .
C28 C 1.5280(4) 0.48315(17) 0.26381(14) 0.0566(10) Uani 1 1 d . . . . .
H28 H 1.440546 0.478604 0.275712 0.068 Uiso 1 1 calc R U . . .
N7 N -0.0928(4) 0.39278(17) 0.37812(14) 0.0772(10) Uani 1 1 d D . . . .
C4 C 1.0642(3) 0.65237(17) 0.39322(12) 0.0525(9) Uani 1 1 d . . . . .
H4 H 1.073322 0.681577 0.419940 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3677(3) 0.56367(17) 0.46253(13) 0.0525(9) Uani 1 1 d . . . . .
H18 H 0.380950 0.597365 0.486057 0.063 Uiso 1 1 calc R U . . .
C29 C 1.6231(4) 0.43476(17) 0.26177(15) 0.0591(10) Uani 1 1 d . . . . .
H29 H 1.614684 0.391137 0.271991 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2395(3) 0.53076(18) 0.45494(13) 0.0551(9) Uani 1 1 d . . . . .
H17 H 0.166917 0.542369 0.473271 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4527(3) 0.49672(18) 0.40296(13) 0.0576(10) Uani 1 1 d . . . . .
H14 H 0.525632 0.483818 0.385184 0.069 Uiso 1 1 calc R U . . .
C42 C 2.4541(4) 0.32052(17) 0.17052(13) 0.0551(9) Uani 1 1 d . . . . .
H42 H 2.502843 0.332521 0.144374 0.066 Uiso 1 1 calc R U . . .
C41 C 2.3269(4) 0.35033(17) 0.17588(13) 0.0549(9) Uani 1 1 d . . . . .
H41 H 2.290163 0.382421 0.153057 0.066 Uiso 1 1 calc R U . . .
C52 C -0.9440(4) 0.06750(18) 0.56553(13) 0.0599(10) Uani 1 1 d . . . . .
C15 C 0.3245(4) 0.46411(19) 0.39528(14) 0.0606(10) Uani 1 1 d . . . . .
H15 H 0.310837 0.429809 0.372265 0.073 Uiso 1 1 calc R U . . .
C49 C -0.6962(4) 0.13292(18) 0.54773(14) 0.0627(10) Uani 1 1 d . . . . .
C55 C -1.0732(4) 0.03365(19) 0.57627(14) 0.0626(10) Uani 1 1 d . . . . .
N12 N -1.5701(4) -0.1293(2) 0.65389(17) 0.0940(12) Uani 1 1 d . . . . .
C59 C -1.3182(4) -0.03060(19) 0.59977(14) 0.0621(10) Uani 1 1 d . . . . .
N9 N -0.4033(5) 0.2108(2) 0.50042(17) 0.1015(13) Uani 1 1 d . . . . .
C56 C -1.2092(5) 0.0486(2) 0.55196(15) 0.0776(12) Uani 1 1 d . . . . .
H56 H -1.219563 0.080926 0.527321 0.093 Uiso 1 1 calc R U . . .
C50 C -0.7053(5) 0.1061(2) 0.59287(15) 0.0742(12) Uani 1 1 d . . . . .
H50 H -0.628232 0.109386 0.618167 0.089 Uiso 1 1 calc R U . . .
C51 C -0.8274(5) 0.0744(2) 0.60115(15) 0.0749(12) Uani 1 1 d . . . . .
H51 H -0.831678 0.056673 0.632488 0.090 Uiso 1 1 calc R U . . .
C54 C -0.8099(5) 0.1270(2) 0.51096(16) 0.0796(13) Uani 1 1 d . . . . .
H54 H -0.804936 0.144854 0.479715 0.095 Uiso 1 1 calc R U . . .
C62 C -1.5790(5) -0.0593(3) 0.59061(18) 0.0854(13) Uani 1 1 d . . . . .
H62 H -1.614004 -0.033214 0.563427 0.102 Uiso 1 1 calc R U . . .
C53 C -0.9303(5) 0.0949(2) 0.52007(16) 0.0793(12) Uani 1 1 d . . . . .
H53 H -1.006676 0.091252 0.494553 0.095 Uiso 1 1 calc R U . . .
C60 C -1.3279(5) 0.0165(2) 0.56379(16) 0.0809(13) Uani 1 1 d . . . . .
H60 H -1.417487 0.027272 0.546766 0.097 Uiso 1 1 calc R U . . .
C57 C -1.0677(5) -0.0134(2) 0.61270(16) 0.0789(13) Uani 1 1 d . . . . .
H57 H -0.978836 -0.024478 0.630169 0.095 Uiso 1 1 calc R U . . .
C58 C -1.1862(4) -0.0446(2) 0.62446(17) 0.0798(13) Uani 1 1 d . . . . .
H58 H -1.176823 -0.076047 0.649738 0.096 Uiso 1 1 calc R U . . .
C61 C -1.4418(5) -0.1068(2) 0.65051(19) 0.0850(13) Uani 1 1 d . . . . .
H61 H -1.360641 -0.119010 0.672109 0.102 Uiso 1 1 calc R U . . .
C63 C -1.6549(5) -0.0996(3) 0.6161(2) 0.0898(14) Uani 1 1 d . . . . .
H63 H -1.753232 -0.106378 0.608812 0.108 Uiso 1 1 calc R U . . .
C46 C -0.5228(6) 0.1782(2) 0.49600(19) 0.0912(14) Uani 1 1 d . . . . .
H46 H -0.571010 0.164305 0.465580 0.109 Uiso 1 1 calc R U . . .
C48 C -0.4717(6) 0.1946(3) 0.57404(19) 0.0977(16) Uani 1 1 d . . . . .
H48 H -0.473163 0.195607 0.608181 0.117 Uiso 1 1 calc R U . . .
C47 C -0.3720(6) 0.2206(3) 0.5498(2) 0.1014(16) Uani 1 1 d . . . . .
H47 H -0.290968 0.242768 0.564986 0.122 Uiso 1 1 calc R U . . .
O5 O -0.3755(4) 0.32455(17) 0.43518(14) 0.1016(11) Uani 1 1 d G . . . .
H5A H -0.416605 0.296203 0.414783 0.122 Uiso 1 1 d DG U . . .
H5B H -0.329133 0.301419 0.458172 0.152 Uiso 1 1 d G U . . .
O6 O -0.3119(5) 0.28658(19) 0.33717(15) 0.1228(13) Uani 1 1 d G . . . .
H6A H -0.255174 0.310832 0.356523 0.184 Uiso 1 1 d DG U . . .
H6B H -0.393878 0.304350 0.337106 0.147 Uiso 1 1 d DG U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 1.976(2) 4_675 ?
Co1 O1 1.973(2) . ?
Co1 N4 2.040(3) 2_955 ?
Co1 N1 2.023(2) . ?
O4 C27 1.273(4) . ?
O1 C1 1.277(4) . ?
O2 C1 1.240(4) . ?
N2 C31 1.435(4) . ?
N2 C30 1.351(4) . ?
N2 C29 1.374(4) . ?
N4 C43 1.315(4) . ?
N4 C44 1.376(4) . ?
O3 C27 1.238(4) . ?
N3 C40 1.430(4) . ?
N3 C43 1.348(4) . ?
N3 C45 1.375(4) . ?
N1 C30 1.314(4) . ?
N1 C28 1.375(4) . ?
N5 C8 1.334(4) . ?
N5 C12 1.346(4) . ?
N6 C16 1.419(4) . ?
N6 N8 1.351(4) . ?
N6 C19 1.333(4) . ?
C8 C5 1.491(4) . ?
C8 C9 1.391(4) . ?
C10 C13 1.482(4) . ?
C10 C11 1.392(4) . ?
C10 C9 1.389(4) . ?
C31 C36 1.377(4) . ?
C31 C32 1.374(4) . ?
C2 C1 1.491(4) . ?
C2 C3 1.374(4) . ?
C2 C7 1.381(4) . ?
C5 C6 1.376(4) . ?
C5 C4 1.388(4) . ?
C34 C37 1.477(4) . ?
C34 C35 1.390(4) . ?
C34 C33 1.390(4) . ?
C30 H30 0.9400 . ?
C40 C39 1.371(4) . ?
C40 C42 1.375(4) . ?
C37 C38 1.391(4) . ?
C37 C41 1.383(4) . ?
C13 C18 1.385(4) . ?
C13 C14 1.383(4) . ?
C12 C21 1.489(4) . ?
C12 C11 1.385(4) . ?
C43 H43 0.9400 . ?
C16 C17 1.363(4) . ?
C16 C15 1.367(4) . ?
C24 C27 1.495(4) . ?
C24 C23 1.381(4) . ?
C24 C25 1.388(4) . ?
N10 C49 1.420(5) . ?
N10 C46 1.360(6) . ?
N10 C48 1.367(5) . ?
C21 C22 1.387(4) . ?
C21 C26 1.392(4) . ?
C44 H44 0.9400 . ?
C44 C45 1.339(4) . ?
C23 H23 0.9400 . ?
C23 C22 1.376(4) . ?
C11 H11 0.9400 . ?
N8 C20 1.327(4) . ?
N11 C59 1.425(5) . ?
N11 C62 1.388(5) . ?
N11 C61 1.358(5) . ?
C9 H9 0.9400 . ?
C19 H19 0.9400 . ?
C19 N7 1.320(4) . ?
C39 H39 0.9400 . ?
C39 C38 1.380(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.375(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.381(4) . ?
C36 H36 0.9400 . ?
C36 C35 1.374(4) . ?
C35 H35 0.9400 . ?
C25 H25 0.9400 . ?
C25 C26 1.383(4) . ?
C32 H32 0.9400 . ?
C32 C33 1.383(4) . ?
C38 H38 0.9400 . ?
C22 H22 0.9400 . ?
C20 H20 0.9400 . ?
C20 N7 1.379(5) . ?
C7 H7 0.9400 . ?
C33 H33 0.9400 . ?
C26 H26 0.9400 . ?
C45 H45 0.9400 . ?
C28 H28 0.9400 . ?
C28 C29 1.346(4) . ?
C4 H4 0.9400 . ?
C18 H18 0.9400 . ?
C18 C17 1.382(4) . ?
C29 H29 0.9400 . ?
C17 H17 0.9400 . ?
C14 H14 0.9400 . ?
C14 C15 1.379(4) . ?
C42 H42 0.9400 . ?
C42 C41 1.380(4) . ?
C41 H41 0.9400 . ?
C52 C55 1.475(5) . ?
C52 C51 1.381(5) . ?
C52 C53 1.390(5) . ?
C15 H15 0.9400 . ?
C49 C50 1.369(5) . ?
C49 C54 1.380(6) . ?
C55 C56 1.405(5) . ?
C55 C57 1.382(5) . ?
N12 C61 1.319(5) . ?
N12 C63 1.364(6) . ?
C59 C60 1.373(6) . ?
C59 C58 1.373(5) . ?
N9 C46 1.308(6) . ?
N9 C47 1.364(6) . ?
C56 H56 0.9400 . ?
C56 C60 1.383(6) . ?
C50 H50 0.9400 . ?
C50 C51 1.376(6) . ?
C51 H51 0.9400 . ?
C54 H54 0.9400 . ?
C54 C53 1.372(6) . ?
C62 H62 0.9400 . ?
C62 C63 1.353(6) . ?
C53 H53 0.9400 . ?
C60 H60 0.9400 . ?
C57 H57 0.9400 . ?
C57 C58 1.372(6) . ?
C58 H58 0.9400 . ?
C61 H61 0.9400 . ?
C63 H63 0.9400 . ?
C46 H46 0.9400 . ?
C48 H48 0.9400 . ?
C48 C47 1.340(6) . ?
C47 H47 0.9400 . ?
O5 H5A 0.8608 . ?
O5 H5B 0.8597 . ?
O6 H6A 0.8601 . ?
O6 H6B 0.8597 . ?

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
O4 Co1 N4 109.95(10) 4_675 2_955 ?
O4 Co1 N1 125.64(10) 4_675 . ?
O1 Co1 O4 106.72(9) . 4_675 ?
O1 Co1 N4 94.21(9) . 2_955 ?
O1 Co1 N1 111.08(10) . . ?
N1 Co1 N4 104.71(10) . 2_955 ?
C27 O4 Co1 106.28(19) . 4_576 ?
C1 O1 Co1 104.41(19) . . ?
C30 N2 C31 126.9(3) . . ?
C30 N2 C29 106.2(2) . . ?
C29 N2 C31 126.8(3) . . ?
C43 N4 Co1 131.1(2) . 2_945 ?
C43 N4 C44 105.4(3) . . ?
C44 N4 Co1 123.5(2) . 2_945 ?
C43 N3 C40 126.4(3) . . ?
C43 N3 C45 106.3(3) . . ?
C45 N3 C40 127.3(3) . . ?
C30 N1 Co1 126.8(2) . . ?
C30 N1 C28 105.3(3) . . ?
C28 N1 Co1 127.0(2) . . ?
C8 N5 C12 118.8(2) . . ?
N8 N6 C16 124.2(3) . . ?
C19 N6 C16 126.0(3) . . ?
C19 N6 N8 109.8(3) . . ?
N5 C8 C5 115.2(3) . . ?
N5 C8 C9 121.9(3) . . ?
C9 C8 C5 122.9(3) . . ?
C11 C10 C13 121.9(3) . . ?
C9 C10 C13 121.6(3) . . ?
C9 C10 C11 116.6(3) . . ?
C36 C31 N2 120.1(3) . . ?
C32 C31 N2 120.2(3) . . ?
C32 C31 C36 119.6(3) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 C7 118.2(3) . . ?
C7 C2 C1 120.9(3) . . ?
C6 C5 C8 122.9(3) . . ?
C6 C5 C4 117.9(3) . . ?
C4 C5 C8 119.2(3) . . ?
C35 C34 C37 121.8(3) . . ?
C33 C34 C37 121.5(3) . . ?
C33 C34 C35 116.7(3) . . ?
N2 C30 H30 124.1 . . ?
N1 C30 N2 111.9(3) . . ?
N1 C30 H30 124.1 . . ?
C39 C40 N3 120.5(3) . . ?
C39 C40 C42 119.5(3) . . ?
C42 C40 N3 120.0(3) . . ?
C38 C37 C34 121.1(3) . . ?
C41 C37 C34 121.9(3) . . ?
C41 C37 C38 117.0(3) . . ?
C18 C13 C10 120.7(3) . . ?
C14 C13 C10 122.4(3) . . ?
C14 C13 C18 116.9(3) . . ?
N5 C12 C21 115.2(2) . . ?
N5 C12 C11 121.8(3) . . ?
C11 C12 C21 123.0(3) . . ?
N4 C43 N3 111.7(3) . . ?
N4 C43 H43 124.2 . . ?
N3 C43 H43 124.2 . . ?
C17 C16 N6 120.2(3) . . ?
C17 C16 C15 119.4(3) . . ?
C15 C16 N6 120.4(3) . . ?
O1 C1 C2 116.9(3) . . ?
O2 C1 O1 121.9(3) . . ?
O2 C1 C2 121.2(3) . . ?
C23 C24 C27 121.0(3) . . ?
C23 C24 C25 118.7(3) . . ?
C25 C24 C27 120.3(3) . . ?
O4 C27 C24 117.2(3) . . ?
O3 C27 O4 121.6(3) . . ?
O3 C27 C24 121.2(3) . . ?
C46 N10 C49 128.0(4) . . ?
C46 N10 C48 104.6(4) . . ?
C48 N10 C49 127.4(4) . . ?
C22 C21 C12 120.3(3) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 C12 121.5(3) . . ?
N4 C44 H44 125.1 . . ?
C45 C44 N4 109.8(3) . . ?
C45 C44 H44 125.1 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C20 N8 N6 106.0(3) . . ?
C62 N11 C59 128.0(4) . . ?
C61 N11 C59 126.9(4) . . ?
C61 N11 C62 105.2(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
N6 C19 H19 125.8 . . ?
N7 C19 N6 108.4(3) . . ?
N7 C19 H19 125.8 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 H36 120.0 . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H35 119.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.3 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
N8 C20 H20 125.4 . . ?
N8 C20 N7 109.2(3) . . ?
N7 C20 H20 125.4 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.8(3) . . ?
C32 C33 H33 119.1 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
N3 C45 H45 126.6 . . ?
C44 C45 N3 106.8(3) . . ?
C44 C45 H45 126.6 . . ?
N1 C28 H28 125.1 . . ?
C29 C28 N1 109.8(3) . . ?
C29 C28 H28 125.1 . . ?
C19 N7 C20 106.7(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
N2 C29 H29 126.6 . . ?
C28 C29 N2 106.7(3) . . ?
C28 C29 H29 126.6 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C40 C42 H42 120.0 . . ?
C40 C42 C41 120.1(3) . . ?
C41 C42 H42 120.0 . . ?
C37 C41 H41 119.1 . . ?
C42 C41 C37 121.7(3) . . ?
C42 C41 H41 119.1 . . ?
C51 C52 C55 121.1(4) . . ?
C51 C52 C53 115.5(4) . . ?
C53 C52 C55 123.5(4) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C50 C49 N10 119.7(4) . . ?
C50 C49 C54 119.1(4) . . ?
C54 C49 N10 121.2(4) . . ?
C56 C55 C52 122.8(4) . . ?
C57 C55 C52 121.4(4) . . ?
C57 C55 C56 115.8(4) . . ?
C61 N12 C63 104.4(4) . . ?
C60 C59 N11 122.7(4) . . ?
C60 C59 C58 117.9(4) . . ?
C58 C59 N11 119.4(4) . . ?
C46 N9 C47 103.5(4) . . ?
C55 C56 H56 119.5 . . ?
C60 C56 C55 120.9(4) . . ?
C60 C56 H56 119.5 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.9(4) . . ?
C51 C50 H50 120.1 . . ?
C52 C51 H51 118.5 . . ?
C50 C51 C52 123.0(4) . . ?
C50 C51 H51 118.5 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(4) . . ?
C53 C54 H54 120.0 . . ?
N11 C62 H62 126.9 . . ?
C63 C62 N11 106.2(4) . . ?
C63 C62 H62 126.9 . . ?
C52 C53 H53 118.7 . . ?
C54 C53 C52 122.6(4) . . ?
C54 C53 H53 118.7 . . ?
C59 C60 C56 121.7(4) . . ?
C59 C60 H60 119.2 . . ?
C56 C60 H60 119.2 . . ?
C55 C57 H57 118.6 . . ?
C58 C57 C55 122.9(4) . . ?
C58 C57 H57 118.6 . . ?
C59 C58 H58 119.6 . . ?
C57 C58 C59 120.8(4) . . ?
C57 C58 H58 119.6 . . ?
N11 C61 H61 123.5 . . ?
N12 C61 N11 113.1(4) . . ?
N12 C61 H61 123.5 . . ?
N12 C63 H63 124.4 . . ?
C62 C63 N12 111.2(5) . . ?
C62 C63 H63 124.4 . . ?
N10 C46 H46 123.2 . . ?
N9 C46 N10 113.7(5) . . ?
N9 C46 H46 123.2 . . ?
N10 C48 H48 126.6 . . ?
C47 C48 N10 106.9(5) . . ?
C47 C48 H48 126.6 . . ?
N9 C47 H47 124.3 . . ?
C48 C47 N9 111.3(5) . . ?
C48 C47 H47 124.3 . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 104.5 . . ?

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 O4 C27 O3 -2.7(4) 4_576 . . . ?
Co1 O4 C27 C24 178.0(2) 4_576 . . . ?
Co1 O1 C1 O2 6.6(4) . . . . ?
Co1 O1 C1 C2 -173.3(2) . . . . ?
Co1 N4 C43 N3 178.6(2) 2_945 . . . ?
Co1 N4 C44 C45 -178.6(2) 2_945 . . . ?
Co1 N1 C30 N2 169.4(2) . . . . ?
Co1 N1 C28 C29 -169.3(3) . . . . ?
N2 C31 C36 C35 177.1(3) . . . . ?
N2 C31 C32 C33 -177.8(3) . . . . ?
N4 C44 C45 N3 -0.3(4) . . . . ?
N3 C40 C39 C38 178.9(3) . . . . ?
N3 C40 C42 C41 -179.1(3) . . . . ?
N1 C28 C29 N2 -0.4(4) . . . . ?
N5 C8 C5 C6 173.4(3) . . . . ?
N5 C8 C5 C4 -5.7(4) . . . . ?
N5 C8 C9 C10 -0.6(5) . . . . ?
N5 C12 C21 C22 -4.1(4) . . . . ?
N5 C12 C21 C26 177.4(3) . . . . ?
N5 C12 C11 C10 0.3(5) . . . . ?
N6 C16 C17 C18 -178.3(3) . . . . ?
N6 C16 C15 C14 178.6(3) . . . . ?
N6 N8 C20 N7 -1.3(4) . . . . ?
N6 C19 N7 C20 -0.9(4) . . . . ?
C8 N5 C12 C21 178.6(3) . . . . ?
C8 N5 C12 C11 -0.4(4) . . . . ?
C8 C5 C6 C7 -178.3(3) . . . . ?
C8 C5 C4 C3 178.0(3) . . . . ?
C10 C13 C18 C17 178.7(3) . . . . ?
C10 C13 C14 C15 -178.4(3) . . . . ?
C31 N2 C30 N1 -178.3(3) . . . . ?
C31 N2 C29 C28 178.7(3) . . . . ?
C31 C36 C35 C34 1.1(5) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C5 C8 C9 C10 178.9(3) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
C34 C37 C38 C39 -179.3(3) . . . . ?
C34 C37 C41 C42 179.2(3) . . . . ?
C30 N2 C31 C36 -5.6(5) . . . . ?
C30 N2 C31 C32 172.8(3) . . . . ?
C30 N2 C29 C28 0.0(4) . . . . ?
C30 N1 C28 C29 0.7(4) . . . . ?
C40 N3 C43 N4 -178.6(3) . . . . ?
C40 N3 C45 C44 178.8(3) . . . . ?
C40 C39 C38 C37 0.1(5) . . . . ?
C40 C42 C41 C37 0.2(6) . . . . ?
C37 C34 C35 C36 -179.5(3) . . . . ?
C37 C34 C33 C32 178.7(3) . . . . ?
C13 C10 C11 C12 179.6(3) . . . . ?
C13 C10 C9 C8 -179.5(3) . . . . ?
C13 C18 C17 C16 0.1(6) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C12 N5 C8 C5 -179.0(3) . . . . ?
C12 N5 C8 C9 0.5(4) . . . . ?
C12 C21 C22 C23 -178.3(3) . . . . ?
C12 C21 C26 C25 178.1(3) . . . . ?
C43 N4 C44 C45 0.4(4) . . . . ?
C43 N3 C40 C39 -13.3(5) . . . . ?
C43 N3 C40 C42 166.9(3) . . . . ?
C43 N3 C45 C44 0.1(4) . . . . ?
C16 N6 N8 C20 179.1(3) . . . . ?
C16 N6 C19 N7 -178.2(3) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
C1 C2 C7 C6 180.0(3) . . . . ?
C24 C23 C22 C21 0.6(5) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C27 C24 C23 C22 177.4(3) . . . . ?
C27 C24 C25 C26 -177.6(3) . . . . ?
N10 C49 C50 C51 179.0(4) . . . . ?
N10 C49 C54 C53 -179.3(4) . . . . ?
N10 C48 C47 N9 0.5(7) . . . . ?
C21 C12 C11 C10 -178.6(3) . . . . ?
C44 N4 C43 N3 -0.3(3) . . . . ?
C23 C24 C27 O4 -179.4(3) . . . . ?
C23 C24 C27 O3 1.3(5) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C11 C10 C13 C18 15.9(5) . . . . ?
C11 C10 C13 C14 -163.6(3) . . . . ?
C11 C10 C9 C8 0.4(5) . . . . ?
C11 C12 C21 C22 174.9(3) . . . . ?
C11 C12 C21 C26 -3.7(5) . . . . ?
N8 N6 C16 C17 -15.9(5) . . . . ?
N8 N6 C16 C15 164.4(3) . . . . ?
N8 N6 C19 N7 0.1(4) . . . . ?
N8 C20 N7 C19 1.4(4) . . . . ?
N11 C59 C60 C56 179.9(4) . . . . ?
N11 C59 C58 C57 179.5(4) . . . . ?
N11 C62 C63 N12 1.0(6) . . . . ?
C9 C8 C5 C6 -6.1(5) . . . . ?
C9 C8 C5 C4 174.9(3) . . . . ?
C9 C10 C13 C18 -164.1(3) . . . . ?
C9 C10 C13 C14 16.3(5) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C19 N6 C16 C17 162.2(3) . . . . ?
C19 N6 C16 C15 -17.5(5) . . . . ?
C19 N6 N8 C20 0.7(4) . . . . ?
C39 C40 C42 C41 1.1(5) . . . . ?
C3 C2 C1 O1 7.9(4) . . . . ?
C3 C2 C1 O2 -172.0(3) . . . . ?
C3 C2 C7 C6 -0.4(5) . . . . ?
C6 C5 C4 C3 -1.1(5) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
C35 C34 C37 C38 152.1(3) . . . . ?
C35 C34 C37 C41 -28.4(5) . . . . ?
C35 C34 C33 C32 -0.7(5) . . . . ?
C25 C24 C27 O4 -0.7(4) . . . . ?
C25 C24 C27 O3 180.0(3) . . . . ?
C25 C24 C23 C22 -1.3(5) . . . . ?
C32 C31 C36 C35 -1.3(5) . . . . ?
C38 C37 C41 C42 -1.3(5) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
C7 C2 C1 O1 -172.5(3) . . . . ?
C7 C2 C1 O2 7.6(5) . . . . ?
C7 C2 C3 C4 0.1(5) . . . . ?
C33 C34 C37 C38 -27.4(5) . . . . ?
C33 C34 C37 C41 152.1(3) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
C45 N3 C40 C39 168.3(3) . . . . ?
C45 N3 C40 C42 -11.5(5) . . . . ?
C45 N3 C43 N4 0.1(4) . . . . ?
C28 N1 C30 N2 -0.7(4) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C18 C13 C14 C15 2.0(5) . . . . ?
C29 N2 C31 C36 175.9(3) . . . . ?
C29 N2 C31 C32 -5.7(5) . . . . ?
C29 N2 C30 N1 0.4(4) . . . . ?
C17 C16 C15 C14 -1.0(6) . . . . ?
C14 C13 C18 C17 -1.7(5) . . . . ?
C42 C40 C39 C38 -1.3(5) . . . . ?
C41 C37 C38 C39 1.1(5) . . . . ?
C52 C55 C56 C60 -178.8(4) . . . . ?
C52 C55 C57 C58 178.3(4) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C49 N10 C46 N9 179.8(4) . . . . ?
C49 N10 C48 C47 -180.0(4) . . . . ?
C49 C50 C51 C52 0.5(7) . . . . ?
C49 C54 C53 C52 0.1(7) . . . . ?
C55 C52 C51 C50 -179.4(4) . . . . ?
C55 C52 C53 C54 179.1(4) . . . . ?
C55 C56 C60 C59 0.5(7) . . . . ?
C55 C57 C58 C59 0.5(7) . . . . ?
C59 N11 C62 C63 -178.9(4) . . . . ?
C59 N11 C61 N12 178.6(4) . . . . ?
C56 C55 C57 C58 0.8(7) . . . . ?
C50 C49 C54 C53 0.4(7) . . . . ?
C51 C52 C55 C56 151.3(4) . . . . ?
C51 C52 C55 C57 -26.1(6) . . . . ?
C51 C52 C53 C54 -0.3(6) . . . . ?
C54 C49 C50 C51 -0.7(6) . . . . ?
C62 N11 C59 C60 4.3(6) . . . . ?
C62 N11 C59 C58 -176.6(4) . . . . ?
C62 N11 C61 N12 0.6(5) . . . . ?
C53 C52 C55 C56 -28.1(6) . . . . ?
C53 C52 C55 C57 154.5(4) . . . . ?
C53 C52 C51 C50 0.0(6) . . . . ?
C60 C59 C58 C57 -1.3(7) . . . . ?
C57 C55 C56 C60 -1.3(6) . . . . ?
C58 C59 C60 C56 0.8(7) . . . . ?
C61 N11 C59 C60 -173.3(4) . . . . ?
C61 N11 C59 C58 5.8(6) . . . . ?
C61 N11 C62 C63 -0.9(5) . . . . ?
C61 N12 C63 C62 -0.6(6) . . . . ?
C63 N12 C61 N11 0.0(6) . . . . ?
C46 N10 C49 C50 157.8(4) . . . . ?
C46 N10 C49 C54 -22.5(6) . . . . ?
C46 N10 C48 C47 -0.4(6) . . . . ?
C46 N9 C47 C48 -0.3(7) . . . . ?
C48 N10 C49 C50 -22.7(6) . . . . ?
C48 N10 C49 C54 157.0(5) . . . . ?
C48 N10 C46 N9 0.2(6) . . . . ?
C47 N9 C46 N10 0.0(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
