# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_CSB0
_audit_block_doi                 10.5517/ccdc.csd.cc28cv9t
_database_code_depnum_ccdc_archive 'CCDC 2096756'
loop_
_audit_author_name
_audit_author_address
'Dr. Sumanta Kumar Padhi'
;Indian Institute of Technology (ISM), Dhanbad
India
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C26 H16 Co N4 O2, H2 O'
_chemical_formula_sum            'C26 H18 Co N4 O3'
_chemical_formula_weight         493.39
_chemical_absolute_configuration unk
_chemical_oxdiff_usercomment     'MOD DIFF'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           ' P 31 2"'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z+1/3
3 -x+y,-x,z+2/3
4 x-y,-y,-z+2/3
5 -x,-x+y,-z+1/3
6 y,x,-z

_symmetry_Int_Tables_number      152
_cell_length_a                   13.3668(6)
_cell_length_b                   13.3668(6)
_cell_length_c                   20.7353(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3208.5(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3005
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.6340
_cell_measurement_theta_min      4.2330
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.5320
_exptl_crystal_description       block
_exptl_crystal_F_000             1520.7218
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7912
_diffrn_reflns_theta_full        29.1513
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.43
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0606
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9917
_diffrn_measured_fraction_theta_max 0.7570
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  79.00   1.00   13.53    --   14.45 178.00  60.00   30
  2  ω    -43.00  34.00   1.00   13.53    --   14.45 -19.00   0.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ω-scans
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0288829000
_diffrn_orient_matrix_UB_12      0.0604397000
_diffrn_orient_matrix_UB_13      -0.0054316000
_diffrn_orient_matrix_UB_21      0.0265322000
_diffrn_orient_matrix_UB_22      0.0095744000
_diffrn_orient_matrix_UB_23      0.0307421000
_diffrn_orient_matrix_UB_31      0.0471111000
_diffrn_orient_matrix_UB_32      -0.0025899000
_diffrn_orient_matrix_UB_33      -0.0139899000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.603
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              8
_reflns_limit_k_min              -7
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_gt                3640
_reflns_number_total             4371
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
;
_computing_data_collection       
;
'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4149
_refine_diff_density_min         -0.2909
_refine_diff_density_rms         0.0577
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_d_res_high            0.7295
_refine_ls_d_res_low             5.9344
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0481
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.0481
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+0.5886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1029
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9994(4)
 0.0006(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O3(H3a,H3b)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C2(H2), C3(H3),
 C4(H4), C5(H5), C6(H6), C22(H22), C23(H23), C21(H21)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Co1 Co 0.22237(4) 0.43988(4) 0.71681(2) 0.03954(14) Uani 1.000000 .
O2 O 0.2914(2) 0.3400(2) 0.72130(12) 0.0499(6) Uani 1.000000 .
N2 N 0.0287(2) 0.4494(2) 0.55433(12) 0.0389(6) Uani 1.000000 .
N3 N 0.1394(2) 0.4740(2) 0.64022(13) 0.0387(7) Uani 1.000000 .
C11 C 0.0714(3) 0.5633(3) 0.57346(16) 0.0407(8) Uani 1.000000 .
C12 C 0.0565(3) 0.6506(3) 0.54843(18) 0.0517(10) Uani 1.000000 .
H12 H 0.0113(3) 0.6394(3) 0.51208(18) 0.0620(12) Uiso 1.000000 R
C13 C 0.1118(4) 0.7549(4) 0.5799(2) 0.0621(11) Uani 1.000000 .
H13 H 0.1033(4) 0.8157(4) 0.5647(2) 0.0746(13) Uiso 1.000000 R
C14 C 0.1802(4) 0.7717(3) 0.6337(2) 0.0613(11) Uani 1.000000 .
H14 H 0.2172(4) 0.8439(3) 0.6534(2) 0.0735(13) Uiso 1.000000 R
C15 C 0.1947(4) 0.6843(3) 0.65901(19) 0.0523(10) Uani 1.000000 .
H15 H 0.2399(4) 0.6962(3) 0.69544(19) 0.0627(12) Uiso 1.000000 R
C16 C 0.1391(3) 0.5773(3) 0.62795(15) 0.0403(8) Uani 1.000000 .
C17 C 0.0719(3) 0.4015(3) 0.59538(16) 0.0362(8) Uani 1.000000 .
C18 C 0.0426(3) 0.2796(3) 0.59060(15) 0.0380(7) Uani 1.000000 .
C19 C 0.1289(3) 0.2495(3) 0.58475(15) 0.0445(8) Uani 1.000000 .
H19 H 0.2064(3) 0.3063(3) 0.58352(15) 0.0534(10) Uiso 1.000000 R
C20 C 0.0967(4) 0.1347(4) 0.58087(18) 0.0534(10) Uani 1.000000 .
H20 H 0.1528(4) 0.1134(4) 0.57585(18) 0.0641(12) Uiso 1.000000 R
C24 C 0.2216(3) 0.2298(3) 0.73311(16) 0.0446(9) Uani 1.000000 .
C26 C 0.1017(3) 0.1890(3) 0.74228(14) 0.0389(8) Uani 1.000000 .
O3 O 0.5543(4) 0.5501(5) 0.6409(2) 0.1183(15) Uani 1.000000 .
H3a H 0.486(2) 0.528(7) 0.653(3) 0.177(2) Uiso 1.000000 G
H3b H 0.558(5) 0.555(7) 0.6001(4) 0.177(2) Uiso 1.000000 G
O1 O 0.1927(2) 0.6178(2) 0.36604(12) 0.0537(7) Uani 1.000000 .
N1 N 0.3190(2) 0.7687(2) 0.45940(12) 0.0384(6) Uani 1.000000 .
C1 C 0.2398(3) 0.5833(3) 0.40929(16) 0.0398(8) Uani 1.000000 .
C2 C 0.2292(4) 0.4746(3) 0.40887(18) 0.0508(9) Uani 1.000000 .
H2 H 0.1851(4) 0.4221(3) 0.37693(18) 0.0610(11) Uiso 1.000000 R
C3 C 0.2832(4) 0.4423(3) 0.4553(2) 0.0624(11) Uani 1.000000 .
H3 H 0.2751(4) 0.3692(3) 0.4530(2) 0.0749(13) Uiso 1.000000 R
C4 C 0.3475(4) 0.5146(4) 0.5038(2) 0.0625(11) Uani 1.000000 .
H4 H 0.3816(4) 0.4906(4) 0.5346(2) 0.0750(13) Uiso 1.000000 R
C5 C 0.4270(4) 0.7084(3) 0.55460(18) 0.0587(11) Uani 1.000000 .
H5 H 0.4615(4) 0.6886(3) 0.58732(18) 0.0704(13) Uiso 1.000000 R
C6 C 0.4396(4) 0.8154(3) 0.55293(18) 0.0547(11) Uani 1.000000 .
H6 H 0.4848(4) 0.8699(3) 0.58377(18) 0.0656(13) Uiso 1.000000 R
C7 C 0.3845(3) 0.8441(3) 0.50478(15) 0.0407(8) Uani 1.000000 .
C8 C 0.3617(3) 0.6275(3) 0.50674(17) 0.0464(8) Uani 1.000000 .
C9 C 0.3078(3) 0.6606(3) 0.45995(14) 0.0366(7) Uani 1.000000 .
C10 C 0.3981(3) 0.9630(3) 0.50526(15) 0.0432(8) Uani 1.000000 .
H10a H 0.4465(3) 1.0060(3) 0.54149(15) 0.0519(10) Uiso 1.000000 R
H10b H 0.3229(3) 0.9558(3) 0.51161(15) 0.0519(10) Uiso 1.000000 R
N4 N 0.2024(2) 0.9309(2) 0.40633(12) 0.0370(6) Uani 1.000000 .
C22 C 0.8246(5) 0.8546(4) 0.5885(2) 0.0725(13) Uani 1.000000 .
H22 H 0.7983(5) 0.7758(4) 0.5861(2) 0.0870(15) Uiso 1.000000 R
C23 C 0.7439(4) 0.8918(3) 0.59759(19) 0.0583(10) Uani 1.000000 .
H23 H 0.6659(4) 0.8372(3) 0.60188(19) 0.0699(13) Uiso 1.000000 R
C25 C 0.9803(3) 0.0497(3) 0.58443(16) 0.0463(9) Uani 1.000000 .
C21 C 0.9295(4) 0.9390(4) 0.4168(2) 0.0648(12) Uani 1.000000 .
H21 H 0.9022(4) 0.9905(4) 0.4212(2) 0.0777(14) Uiso 1.000000 R


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 O2 1.968(2) . ?
Co1 N3 2.114(3) . ?
Co1 O1 2.024(2) 2_665 ?
Co1 N1 2.120(3) 2_665 ?
Co1 N4 2.208(3) 2_665 ?
O2 C24 1.313(4) . ?
N2 C11 1.390(4) . ?
N2 C17 1.356(4) . ?
N2 C10 1.472(4) 6_456 ?
N3 C16 1.406(4) . ?
N3 C17 1.321(4) . ?
C11 C12 1.379(5) . ?
C11 C16 1.401(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(5) . ?
C17 C18 1.476(5) . ?
C18 C19 1.404(5) . ?
C18 N4 1.325(4) 6_456 ?
C19 H19 0.9300 . ?
C19 C20 1.374(5) . ?
C20 H20 0.9300 . ?
C20 C25 1.397(5) 1_455 ?
C24 C26 1.424(5) . ?
C24 C23 1.385(5) 5_656 ?
C26 N4 1.376(4) 2_665 ?
C26 C25 1.421(5) 5_666 ?
O3 H3a 0.8502 . ?
O3 H3b 0.8501 . ?
O1 C1 1.305(4) . ?
N1 C7 1.337(4) . ?
N1 C9 1.376(4) . ?
C1 C2 1.387(5) . ?
C1 C9 1.435(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(6) . ?
C4 H4 0.9300 . ?
C4 C8 1.425(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.355(5) . ?
C5 C8 1.404(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.403(5) . ?
C7 C10 1.506(5) . ?
C8 C9 1.405(5) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C22 H22 0.9300 . ?
C22 C23 1.409(6) . ?
C22 C21 1.350(7) 6_556 ?
C23 H23 0.9300 . ?
C25 C21 1.414(5) 6_546 ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 O2 131.04(10) . . ?
O1 Co1 O2 88.25(11) 2_665 . ?
O1 Co1 N3 96.15(10) 2_665 . ?
N1 Co1 O2 123.69(10) 2_665 . ?
N1 Co1 N3 105.10(10) 2_665 . ?
N1 Co1 O1 81.10(10) 2_665 2_665 ?
N4 Co1 O2 79.01(10) 2_665 . ?
N4 Co1 N3 93.54(10) 2_665 . ?
N4 Co1 O1 167.14(11) 2_665 2_665 ?
N4 Co1 N1 104.51(10) 2_665 2_665 ?
C24 O2 Co1 117.3(2) . . ?
C17 N2 C11 107.5(3) . . ?
C10 N2 C11 124.9(3) 6_456 . ?
C10 N2 C17 127.1(3) 6_456 . ?
C16 N3 Co1 127.4(2) . . ?
C17 N3 Co1 127.6(2) . . ?
C17 N3 C16 104.9(3) . . ?
C12 C11 N2 131.7(3) . . ?
C16 C11 N2 105.1(3) . . ?
C16 C11 C12 123.2(3) . . ?
H12 C12 C11 121.7(2) . . ?
C13 C12 C11 116.6(4) . . ?
C13 C12 H12 121.7(2) . . ?
H13 C13 C12 119.2(2) . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 119.2(2) . . ?
H14 C14 C13 119.0(2) . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 H14 119.0(2) . . ?
H15 C15 C14 121.2(2) . . ?
C16 C15 C14 117.6(4) . . ?
C16 C15 H15 121.2(2) . . ?
C11 C16 N3 109.5(3) . . ?
C15 C16 N3 131.4(3) . . ?
C15 C16 C11 119.1(3) . . ?
N3 C17 N2 113.0(3) . . ?
C18 C17 N2 122.6(3) . . ?
C18 C17 N3 124.4(3) . . ?
C19 C18 C17 121.3(3) . . ?
N4 C18 C17 115.5(3) 6_456 . ?
N4 C18 C19 123.2(3) 6_456 . ?
H19 C19 C18 120.6(2) . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 H19 120.6(2) . . ?
H20 C20 C19 119.9(2) . . ?
C25 C20 C19 120.3(3) 1_455 . ?
C25 C20 H20 119.9(2) 1_455 . ?
C26 C24 O2 119.1(3) . . ?
C23 C24 O2 124.3(4) 5_656 . ?
C23 C24 C26 116.6(4) 5_656 . ?
N4 C26 C24 115.8(3) 2_665 . ?
C25 C26 C24 122.1(3) 5_666 . ?
C25 C26 N4 122.0(3) 5_666 2_665 ?
H3b O3 H3a 109.5 . . ?
C1 O1 Co1 113.4(2) . 3_564 ?
C7 N1 Co1 132.6(2) . 3_564 ?
C9 N1 Co1 109.2(2) . 3_564 ?
C9 N1 C7 118.2(3) . . ?
C2 C1 O1 123.4(3) . . ?
C9 C1 O1 119.5(3) . . ?
C9 C1 C2 117.1(3) . . ?
H2 C2 C1 119.3(2) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.3(2) . . ?
H3 C3 C2 119.0(2) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0(2) . . ?
H4 C4 C3 120.4(2) . . ?
C8 C4 C3 119.1(4) . . ?
C8 C4 H4 120.4(2) . . ?
C6 C5 H5 120.1(2) . . ?
C8 C5 H5 120.1(2) . . ?
C8 C5 C6 119.7(3) . . ?
H6 C6 C5 119.9(2) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9(2) . . ?
C6 C7 N1 122.0(3) . . ?
C10 C7 N1 119.2(3) . . ?
C10 C7 C6 118.7(3) . . ?
C5 C8 C4 123.2(4) . . ?
C9 C8 C4 119.1(3) . . ?
C9 C8 C5 117.7(3) . . ?
C1 C9 N1 116.6(3) . . ?
C8 C9 N1 122.2(3) . . ?
C8 C9 C1 121.2(3) . . ?
C7 C10 N2 113.5(3) . 6_566 ?
H10a C10 N2 108.87(17) . 6_566 ?
H10a C10 C7 108.87(18) . . ?
H10b C10 N2 108.87(18) . 6_566 ?
H10b C10 C7 108.9(2) . . ?
H10b C10 H10a 107.7 . . ?
C18 N4 Co1 132.4(2) 6_566 3_564 ?
C26 N4 Co1 108.7(2) 3_564 3_564 ?
C26 N4 C18 118.2(3) 3_564 6_566 ?
C23 C22 H22 118.9(3) . . ?
C21 C22 H22 118.9(3) 6_556 . ?
C21 C22 C23 122.2(4) 6_556 . ?
C22 C23 C24 121.2(4) . 5_666 ?
H23 C23 C24 119.4(2) . 5_666 ?
H23 C23 C22 119.4(3) . . ?
C26 C25 C20 117.5(3) 5_656 1_655 ?
C21 C25 C20 124.4(4) 6_546 1_655 ?
C21 C25 C26 118.1(4) 6_546 5_656 ?
C25 C21 C22 119.7(4) 6_656 6_556 ?
H21 C21 C22 120.2(3) . 6_556 ?
H21 C21 C25 120.2(3) . 6_656 ?

_olex2_date_sample_completion    2017-03-08
_olex2_date_sample_data_collection 2017-03-08
_olex2_date_sample_submission    2017-03-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.382
_oxdiff_exptl_absorpt_empirical_full_min 0.739
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9994(4)
2 0.0006(4)



####################################################################### 
# 
# 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_co_sbtol
_audit_block_doi                 10.5517/ccdc.csd.cc28cvbv
_database_code_depnum_ccdc_archive 'CCDC 2096757'
loop_
_audit_author_name
_audit_author_address
'Dr. Sumanta Kumar Padhi'
;Indian Institute of Technology (ISM), Dhanbad
India
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H36 Co2 N8 O4, 5(H2 O), 1.75(O)'
_chemical_formula_sum            'C54 H49.5 Co2 N8 O10.75'
_chemical_formula_weight         1099.72
_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 0.0033 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                   12.9630(8)
_cell_length_b                   15.6404(8)
_cell_length_c                   25.9135(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.410(5)
_cell_angle_gamma                90
_cell_volume                     5150.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8990
_cell_measurement_theta_min      2.3210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        24.744
_diffrn_reflns_theta_max         24.744
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  76.00   1.00  135.00    --   13.76  19.00 -60.00   88
  2  ω    -41.00  50.00   1.00  135.00    --  -15.95   0.00-150.00   91
  3  ω    -72.00 -36.00   1.00  135.00    --  -15.95-178.00 -30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221849000
_diffrn_orient_matrix_UB_12      -0.0207391000
_diffrn_orient_matrix_UB_13      0.0195722000
_diffrn_orient_matrix_UB_21      0.0505335000
_diffrn_orient_matrix_UB_22      -0.0153535000
_diffrn_orient_matrix_UB_23      0.0120612000
_diffrn_orient_matrix_UB_31      0.0083872000
_diffrn_orient_matrix_UB_32      0.0372614000
_diffrn_orient_matrix_UB_33      0.0158754000
_diffrn_radiation_collimation    ?
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            ?
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5801
_reflns_number_total             8459
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.023
_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)+(0.0985P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O11(0.75)
3.a Free rotating group:
 O9(H9A,H9B), O6(H6A,H6B), O8(H8A,H8B), O7(H7A,H7B), O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C6(H6), C20(H20), C4(H4), C12(H12), C46(H46), C2(H2),
 C15(H15), C45(H45), C3(H3), C49(H49), C21(H21), C14(H14), C47(H47), C23(H23),
 C41(H41), C48(H48), C30(H30), C28(H28), C32(H32), C31(H31), C22(H22), C29(H29),
  C38(H38), C40(H40)
3.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_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 0.14636(4) 0.31008(3) 0.58613(2) 0.0556(2) Uani 1 1 d . . . . .
Co2 Co 0.44288(4) 0.29600(4) 0.76641(2) 0.0608(2) Uani 1 1 d . . . . .
O2 O 0.0081(2) 0.26860(19) 0.59450(12) 0.0694(8) Uani 1 1 d . . . . .
O4 O 0.3788(3) 0.2968(2) 0.82942(11) 0.0724(8) Uani 1 1 d . . . . .
O1 O 0.1221(3) 0.26611(19) 0.51088(12) 0.0781(9) Uani 1 1 d . . . . .
N2 N 0.3072(2) 0.46750(19) 0.64413(11) 0.0488(7) Uani 1 1 d . . . . .
N1 N 0.1585(2) 0.42672(19) 0.54556(11) 0.0485(7) Uani 1 1 d . . . . .
N4 N 0.1375(2) 0.35682(18) 0.66635(11) 0.0469(7) Uani 1 1 d . . . . .
N8 N 0.3025(2) 0.2169(2) 0.74053(13) 0.0533(8) Uani 1 1 d . . . . .
N3 N 0.4005(2) 0.3828(2) 0.70590(12) 0.0536(8) Uani 1 1 d . . . . .
N7 N 0.2898(3) 0.2472(2) 0.61019(13) 0.0578(8) Uani 1 1 d . . . . .
O3 O 0.5709(2) 0.3603(2) 0.80283(14) 0.0898(10) Uani 1 1 d . . . . .
N6 N 0.4201(3) 0.1695(2) 0.65682(16) 0.0694(10) Uani 1 1 d . . . . .
N5 N 0.5633(3) 0.2064(2) 0.75791(15) 0.0658(9) Uani 1 1 d . . . . .
C17 C 0.3064(3) 0.4166(2) 0.68637(14) 0.0486(9) Uani 1 1 d . . . . .
C7 C 0.1803(3) 0.5063(2) 0.56219(14) 0.0486(8) Uani 1 1 d . . . . .
C18 C 0.2074(3) 0.3963(2) 0.70307(14) 0.0464(8) Uani 1 1 d . . . . .
C9 C 0.1202(3) 0.4134(3) 0.49233(14) 0.0528(9) Uani 1 1 d . . . . .
C10 C 0.2216(3) 0.5228(2) 0.61954(14) 0.0526(9) Uani 1 1 d . . . . .
H10A H 0.245496 0.581667 0.623699 0.063 Uiso 1 1 calc R . . . .
H10B H 0.164071 0.516573 0.638172 0.063 Uiso 1 1 calc R . . . .
C44 C 0.2600(3) 0.1842(2) 0.69363(17) 0.0547(10) Uani 1 1 d . . . . .
C26 C 0.0444(3) 0.3326(2) 0.67856(15) 0.0523(9) Uani 1 1 d . . . . .
C8 C 0.1001(3) 0.4816(3) 0.45571(14) 0.0531(9) Uani 1 1 d . . . . .
C16 C 0.4662(3) 0.4129(2) 0.67305(16) 0.0555(10) Uani 1 1 d . . . . .
C11 C 0.4091(3) 0.4650(2) 0.63433(15) 0.0550(10) Uani 1 1 d . . . . .
C25 C 0.0161(3) 0.3509(3) 0.72730(16) 0.0587(10) Uani 1 1 d . . . . .
C19 C 0.1867(3) 0.4165(3) 0.75271(14) 0.0546(9) Uani 1 1 d . . . . .
H19 H 0.236911 0.445003 0.777354 0.066 Uiso 1 1 calc R . . . .
C52 C 0.2463(3) 0.2116(3) 0.77979(16) 0.0566(10) Uani 1 1 d . . . . .
C43 C 0.3199(3) 0.2005(2) 0.65306(17) 0.0571(10) Uani 1 1 d . . . . .
C5 C 0.1224(3) 0.5642(3) 0.47533(16) 0.0581(10) Uani 1 1 d . . . . .
H5 H 0.109590 0.610663 0.452579 0.070 Uiso 1 1 calc R . . . .
C24 C -0.0243(3) 0.2839(3) 0.63773(18) 0.0603(10) Uani 1 1 d . . . . .
C6 C 0.1627(3) 0.5775(3) 0.52744(16) 0.0583(10) Uani 1 1 d . . . . .
H6 H 0.178515 0.632565 0.540110 0.070 Uiso 1 1 calc R . . . .
C1 C 0.1012(3) 0.3261(3) 0.47607(16) 0.0590(10) Uani 1 1 d . . . . .
C20 C 0.0929(3) 0.3943(3) 0.76459(17) 0.0622(11) Uani 1 1 d . . . . .
H20 H 0.078951 0.407627 0.797505 0.075 Uiso 1 1 calc R . . . .
C42 C 0.3746(4) 0.2467(3) 0.58392(18) 0.0663(12) Uani 1 1 d . . . . .
C4 C 0.0611(3) 0.4620(3) 0.40283(16) 0.0689(12) Uani 1 1 d . . . . .
H4 H 0.047849 0.505544 0.377931 0.083 Uiso 1 1 calc R . . . .
C50 C 0.2881(4) 0.2558(3) 0.82712(16) 0.0652(11) Uani 1 1 d . . . . .
C51 C 0.1465(3) 0.1691(3) 0.77202(19) 0.0644(11) Uani 1 1 d . . . . .
C35 C 0.6515(3) 0.2290(4) 0.79382(18) 0.0721(13) Uani 1 1 d . . . . .
C33 C 0.5636(4) 0.1325(3) 0.7324(2) 0.0744(13) Uani 1 1 d . . . . .
C12 C 0.4537(4) 0.5029(3) 0.59550(18) 0.0775(14) Uani 1 1 d . . . . .
H12 H 0.414451 0.539170 0.570682 0.093 Uiso 1 1 calc R . . . .
C46 C 0.1098(3) 0.1313(3) 0.7233(2) 0.0702(12) Uani 1 1 d . . . . .
H46 H 0.047332 0.100350 0.717682 0.084 Uiso 1 1 calc R . . . .
C2 C 0.0622(4) 0.3117(3) 0.42334(17) 0.0718(12) Uani 1 1 d . . . . .
H2 H 0.048797 0.256041 0.411233 0.086 Uiso 1 1 calc R . . . .
C15 C 0.5713(3) 0.3968(3) 0.6735(2) 0.0746(12) Uani 1 1 d . . . . .
H15 H 0.611221 0.362847 0.699391 0.089 Uiso 1 1 calc R . . . .
C45 C 0.1643(3) 0.1390(3) 0.68400(18) 0.0641(11) Uani 1 1 d . . . . .
H45 H 0.138718 0.114889 0.651160 0.077 Uiso 1 1 calc R . . . .
C3 C 0.0425(3) 0.3797(4) 0.38794(16) 0.0736(13) Uani 1 1 d . . . . .
H3 H 0.015585 0.367981 0.352668 0.088 Uiso 1 1 calc R . . . .
C37 C 0.4548(4) 0.1985(3) 0.6124(2) 0.0782(14) Uani 1 1 d . . . . .
C49 C 0.2268(5) 0.2574(3) 0.8654(2) 0.0828(15) Uani 1 1 d . . . . .
H49 H 0.250809 0.286747 0.896681 0.099 Uiso 1 1 calc R . . . .
C21 C -0.0821(4) 0.3200(3) 0.7354(2) 0.0830(15) Uani 1 1 d . . . . .
H21 H -0.103501 0.331320 0.766919 0.100 Uiso 1 1 calc R . . . .
C36 C 0.4693(4) 0.1040(3) 0.6943(2) 0.0831(14) Uani 1 1 d . . . . .
H36A H 0.488915 0.055938 0.674556 0.100 Uiso 1 1 calc R . . . .
H36B H 0.417493 0.083631 0.713741 0.100 Uiso 1 1 calc R . . . .
C13 C 0.5575(5) 0.4854(4) 0.5946(2) 0.0849(15) Uani 1 1 d . . . . .
C34 C 0.7401(4) 0.1740(4) 0.8083(2) 0.0811(15) Uani 1 1 d . . . . .
C14 C 0.6140(4) 0.4321(4) 0.6350(3) 0.0930(18) Uani 1 1 d . . . . .
H14 H 0.684358 0.420810 0.634920 0.112 Uiso 1 1 calc R . . . .
C47 C 0.0894(4) 0.1716(3) 0.8137(2) 0.0780(14) Uani 1 1 d . . . . .
H47 H 0.025459 0.143192 0.810537 0.094 Uiso 1 1 calc R . . . .
C27 C 0.6512(4) 0.3118(3) 0.8178(2) 0.0739(13) Uani 1 1 d . . . . .
C23 C -0.1181(4) 0.2562(3) 0.6501(2) 0.0833(15) Uani 1 1 d . . . . .
H23 H -0.164333 0.224363 0.625424 0.100 Uiso 1 1 calc R . . . .
C41 C 0.3866(5) 0.2852(3) 0.5370(2) 0.0899(16) Uani 1 1 d . . . . .
H41 H 0.333684 0.317802 0.516640 0.108 Uiso 1 1 calc R . . . .
C48 C 0.1294(5) 0.2157(4) 0.8576(3) 0.0892(17) Uani 1 1 d . . . . .
H48 H 0.090577 0.218627 0.884132 0.107 Uiso 1 1 calc R . . . .
C30 C 0.8243(4) 0.2015(5) 0.8476(3) 0.099(2) Uani 1 1 d . . . . .
H30 H 0.881570 0.165631 0.858613 0.119 Uiso 1 1 calc R . . . .
C28 C 0.7395(4) 0.3333(4) 0.8540(2) 0.0974(17) Uani 1 1 d . . . . .
H28 H 0.742678 0.387532 0.868971 0.117 Uiso 1 1 calc R . . . .
C32 C 0.6513(4) 0.0773(4) 0.7436(3) 0.0977(17) Uani 1 1 d . . . . .
H32 H 0.650532 0.026270 0.725052 0.117 Uiso 1 1 calc R . . . .
C31 C 0.7360(4) 0.0975(4) 0.7807(3) 0.0991(18) Uani 1 1 d . . . . .
H31 H 0.792563 0.059856 0.787920 0.119 Uiso 1 1 calc R . . . .
C22 C -0.1449(4) 0.2743(4) 0.6976(3) 0.0925(17) Uani 1 1 d . . . . .
H22 H -0.208739 0.254249 0.703915 0.111 Uiso 1 1 calc R . . . .
C29 C 0.8227(4) 0.2797(5) 0.8695(3) 0.1030(19) Uani 1 1 d . . . . .
H29 H 0.879052 0.297093 0.895441 0.124 Uiso 1 1 calc R . . . .
C38 C 0.5501(5) 0.1858(4) 0.5961(3) 0.109(2) Uani 1 1 d . . . . .
H38 H 0.602714 0.152711 0.616249 0.131 Uiso 1 1 calc R . . . .
C40 C 0.4852(9) 0.2713(6) 0.5222(3) 0.137(3) Uani 1 1 d . . . . .
H40 H 0.496574 0.297036 0.491497 0.165 Uiso 1 1 calc R . . . .
C39 C 0.5653(7) 0.2218(6) 0.5506(4) 0.127(3) Uani 1 1 d . . . . .
C53 C 0.6214(6) 0.5112(6) 0.5576(3) 0.142(3) Uani 1 1 d . . . . .
H53A H 0.671026 0.466811 0.554527 0.213 Uiso 1 1 calc GR . . . .
H53B H 0.658644 0.562759 0.569713 0.213 Uiso 1 1 calc GR . . . .
H53C H 0.577118 0.521240 0.523781 0.213 Uiso 1 1 calc GR . . . .
C54 C 0.6507(7) 0.2181(9) 0.5201(4) 0.183(4) Uani 1 1 d . . . . .
H54A H 0.665535 0.274683 0.509210 0.275 Uiso 1 1 calc GR . . . .
H54B H 0.628922 0.182716 0.489574 0.275 Uiso 1 1 calc GR . . . .
H54C H 0.712903 0.194355 0.541641 0.275 Uiso 1 1 calc GR . . . .
O9 O 0.2757(5) 0.0138(4) 0.5973(3) 0.1483(19) Uani 1 1 d . . . . .
H9A H 0.327653 -0.017020 0.611635 0.222 Uiso 1 1 d G . . . .
H9B H 0.226294 -0.000747 0.612695 0.222 Uiso 1 1 d G . . . .
O6 O 0.2102(7) 0.1050(4) 0.5005(2) 0.175(2) Uani 1 1 d . . . . .
H6A H 0.192787 0.147877 0.480584 0.262 Uiso 1 1 d G . . . .
H6B H 0.230224 0.067720 0.480821 0.262 Uiso 1 1 d G . . . .
O8 O 0.4669(8) -0.0641(6) 0.6108(4) 0.206(3) Uani 1 1 d . . . . .
H8A H 0.532944 -0.060973 0.622171 0.309 Uiso 1 1 d G . . . .
H8B H 0.452329 -0.047576 0.579003 0.309 Uiso 1 1 d G . . . .
O7 O 0.8939(9) 0.1681(7) 0.5099(3) 0.230(4) Uani 1 1 d . . . . .
H7A H 0.921015 0.140168 0.537373 0.345 Uiso 1 1 d G . . . .
H7B H 0.848404 0.137315 0.490170 0.345 Uiso 1 1 d G . . . .
O5 O 0.4150(6) 0.4190(6) 0.9056(4) 0.210(3) Uani 1 1 d . . . . .
H5A H 0.380791 0.403489 0.928833 0.315 Uiso 1 1 d G . . . .
H5B H 0.388909 0.389471 0.878622 0.315 Uiso 1 1 d G . . . .
O10 O 0.5973(6) -0.0436(6) 0.5319(4) 0.223(3) Uani 1 1 d . . . . .
O11 O -0.1014(7) 0.0258(5) 0.6729(5) 0.237(6) Uani 0.75 1 d . . P . .


_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 O2 1.958(3) . ?
Co1 O1 2.033(3) . ?
Co1 N1 2.127(3) . ?
Co1 N4 2.228(3) . ?
Co1 N7 2.087(4) . ?
Co2 O4 1.973(3) . ?
Co2 N8 2.194(3) . ?
Co2 N3 2.065(3) . ?
Co2 O3 2.009(3) . ?
Co2 N5 2.142(4) . ?
O2 C24 1.295(5) . ?
O4 C50 1.329(6) . ?
O1 C1 1.293(5) . ?
N2 C17 1.355(5) . ?
N2 C10 1.451(5) . ?
N2 C11 1.394(5) . ?
N1 C7 1.329(5) . ?
N1 C9 1.386(5) . ?
N4 C18 1.329(4) . ?
N4 C26 1.361(5) . ?
N8 C44 1.333(5) . ?
N8 C52 1.365(5) . ?
N3 C17 1.334(5) . ?
N3 C16 1.399(5) . ?
N7 C43 1.322(5) . ?
N7 C42 1.402(5) . ?
O3 C27 1.285(5) . ?
N6 C43 1.371(5) . ?
N6 C37 1.392(7) . ?
N6 C36 1.468(6) . ?
N5 C35 1.370(6) . ?
N5 C33 1.332(6) . ?
C17 C18 1.467(5) . ?
C7 C10 1.499(5) . ?
C7 C6 1.422(5) . ?
C18 C19 1.401(5) . ?
C9 C8 1.418(6) . ?
C9 C1 1.435(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C44 C43 1.447(6) . ?
C44 C45 1.407(6) . ?
C26 C25 1.412(6) . ?
C26 C24 1.456(6) . ?
C8 C5 1.397(6) . ?
C8 C4 1.398(6) . ?
C16 C11 1.388(6) . ?
C16 C15 1.383(6) . ?
C11 C12 1.388(6) . ?
C25 C20 1.415(6) . ?
C25 C21 1.416(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.358(6) . ?
C52 C50 1.419(6) . ?
C52 C51 1.434(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(6) . ?
C24 C23 1.386(6) . ?
C6 H6 0.9300 . ?
C1 C2 1.378(6) . ?
C20 H20 0.9300 . ?
C42 C37 1.375(7) . ?
C42 C41 1.394(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.352(7) . ?
C50 C49 1.389(7) . ?
C51 C46 1.390(7) . ?
C51 C47 1.425(7) . ?
C35 C34 1.424(6) . ?
C35 C27 1.437(7) . ?
C33 C36 1.480(7) . ?
C33 C32 1.411(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.355(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.349(8) . ?
C45 H45 0.9300 . ?
C3 H3 0.9300 . ?
C37 C38 1.397(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.400(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.348(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C13 C14 1.422(9) . ?
C13 C53 1.445(9) . ?
C34 C30 1.405(9) . ?
C34 C31 1.389(8) . ?
C14 H14 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.344(8) . ?
C27 C28 1.371(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.372(8) . ?
C41 H41 0.9300 . ?
C41 C40 1.421(10) . ?
C48 H48 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.349(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.363(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.347(8) . ?
C31 H31 0.9300 . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.355(12) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(12) . ?
C39 C54 1.484(11) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O9 H9A 0.8506 . ?
O9 H9B 0.8492 . ?
O6 H6A 0.8491 . ?
O6 H6B 0.8492 . ?
O8 H8A 0.8497 . ?
O8 H8B 0.8493 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8501 . ?
O5 H5A 0.8498 . ?
O5 H5B 0.8508 . ?

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
O2 Co1 O1 91.30(13) . . ?
O2 Co1 N1 119.86(12) . . ?
O2 Co1 N4 77.76(12) . . ?
O2 Co1 N7 126.28(13) . . ?
O1 Co1 N1 80.13(12) . . ?
O1 Co1 N4 168.34(13) . . ?
O1 Co1 N7 94.98(13) . . ?
N1 Co1 N4 101.67(11) . . ?
N7 Co1 N1 113.78(12) . . ?
N7 Co1 N4 94.78(11) . . ?
O4 Co2 N8 78.26(13) . . ?
O4 Co2 N3 122.15(12) . . ?
O4 Co2 O3 92.98(15) . . ?
O4 Co2 N5 121.59(13) . . ?
N3 Co2 N8 93.39(11) . . ?
N3 Co2 N5 116.24(14) . . ?
O3 Co2 N8 169.86(14) . . ?
O3 Co2 N3 95.63(14) . . ?
O3 Co2 N5 79.93(14) . . ?
N5 Co2 N8 100.19(13) . . ?
C24 O2 Co1 119.7(2) . . ?
C50 O4 Co2 118.2(3) . . ?
C1 O1 Co1 113.3(3) . . ?
C17 N2 C10 125.3(3) . . ?
C17 N2 C11 106.8(3) . . ?
C11 N2 C10 127.3(3) . . ?
C7 N1 Co1 132.4(2) . . ?
C7 N1 C9 118.3(3) . . ?
C9 N1 Co1 108.4(2) . . ?
C18 N4 Co1 131.8(2) . . ?
C18 N4 C26 118.3(3) . . ?
C26 N4 Co1 109.7(2) . . ?
C44 N8 Co2 131.5(3) . . ?
C44 N8 C52 118.2(3) . . ?
C52 N8 Co2 109.8(3) . . ?
C17 N3 Co2 129.4(3) . . ?
C17 N3 C16 104.9(3) . . ?
C16 N3 Co2 125.5(3) . . ?
C43 N7 Co1 127.5(3) . . ?
C43 N7 C42 106.0(4) . . ?
C42 N7 Co1 126.5(3) . . ?
C27 O3 Co2 113.0(3) . . ?
C43 N6 C37 106.4(4) . . ?
C43 N6 C36 125.2(4) . . ?
C37 N6 C36 127.2(4) . . ?
C35 N5 Co2 106.8(3) . . ?
C33 N5 Co2 133.8(3) . . ?
C33 N5 C35 118.5(4) . . ?
N2 C17 C18 120.8(3) . . ?
N3 C17 N2 112.7(3) . . ?
N3 C17 C18 126.1(3) . . ?
N1 C7 C10 119.6(3) . . ?
N1 C7 C6 122.1(3) . . ?
C6 C7 C10 118.3(3) . . ?
N4 C18 C17 113.7(3) . . ?
N4 C18 C19 122.3(3) . . ?
C19 C18 C17 124.0(3) . . ?
N1 C9 C8 122.3(4) . . ?
N1 C9 C1 116.2(3) . . ?
C8 C9 C1 121.4(3) . . ?
N2 C10 C7 115.1(3) . . ?
N2 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C7 C10 H10A 108.5 . . ?
C7 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N8 C44 C43 114.3(3) . . ?
N8 C44 C45 123.0(4) . . ?
C45 C44 C43 122.7(4) . . ?
N4 C26 C25 123.4(4) . . ?
N4 C26 C24 114.8(4) . . ?
C25 C26 C24 121.7(4) . . ?
C5 C8 C9 117.1(3) . . ?
C5 C8 C4 124.6(4) . . ?
C4 C8 C9 118.3(4) . . ?
C11 C16 N3 109.6(3) . . ?
C15 C16 N3 130.6(4) . . ?
C15 C16 C11 119.8(4) . . ?
C16 C11 N2 105.9(3) . . ?
C16 C11 C12 122.4(4) . . ?
C12 C11 N2 131.7(4) . . ?
C26 C25 C20 115.8(4) . . ?
C26 C25 C21 117.6(4) . . ?
C20 C25 C21 126.4(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
N8 C52 C50 116.5(4) . . ?
N8 C52 C51 121.5(4) . . ?
C50 C52 C51 121.8(4) . . ?
N7 C43 N6 111.9(4) . . ?
N7 C43 C44 126.6(4) . . ?
N6 C43 C44 121.5(4) . . ?
C8 C5 H5 119.6 . . ?
C6 C5 C8 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
O2 C24 C26 118.0(4) . . ?
O2 C24 C23 126.3(4) . . ?
C23 C24 C26 115.7(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
O1 C1 C9 119.0(3) . . ?
O1 C1 C2 123.9(4) . . ?
C2 C1 C9 117.0(4) . . ?
C25 C20 H20 119.7 . . ?
C19 C20 C25 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C37 C42 N7 108.9(4) . . ?
C37 C42 C41 120.2(5) . . ?
C41 C42 N7 130.9(5) . . ?
C8 C4 H4 120.1 . . ?
C3 C4 C8 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
O4 C50 C52 117.2(4) . . ?
O4 C50 C49 125.8(5) . . ?
C49 C50 C52 116.8(5) . . ?
C46 C51 C52 117.5(4) . . ?
C46 C51 C47 124.3(4) . . ?
C47 C51 C52 118.1(5) . . ?
N5 C35 C34 123.0(5) . . ?
N5 C35 C27 116.9(4) . . ?
C34 C35 C27 120.1(5) . . ?
N5 C33 C36 120.7(4) . . ?
N5 C33 C32 120.6(5) . . ?
C32 C33 C36 118.5(5) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.4(5) . . ?
C13 C12 H12 120.8 . . ?
C51 C46 H46 119.7 . . ?
C45 C46 C51 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C16 C15 H15 121.1 . . ?
C14 C15 C16 117.9(5) . . ?
C14 C15 H15 121.1 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 118.9(4) . . ?
C46 C45 H45 120.5 . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
N6 C37 C38 130.9(6) . . ?
C42 C37 N6 106.8(4) . . ?
C42 C37 C38 122.4(6) . . ?
C50 C49 H49 119.5 . . ?
C50 C49 C48 121.1(5) . . ?
C48 C49 H49 119.5 . . ?
C25 C21 H21 119.9 . . ?
C22 C21 C25 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
N6 C36 C33 115.1(4) . . ?
N6 C36 H36A 108.5 . . ?
N6 C36 H36B 108.5 . . ?
C33 C36 H36A 108.5 . . ?
C33 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C12 C13 C14 117.8(4) . . ?
C12 C13 C53 130.2(6) . . ?
C14 C13 C53 112.0(6) . . ?
C30 C34 C35 118.4(6) . . ?
C31 C34 C35 116.0(5) . . ?
C31 C34 C30 125.6(5) . . ?
C15 C14 C13 123.8(5) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C51 C47 H47 120.5 . . ?
C48 C47 C51 119.0(5) . . ?
C48 C47 H47 120.5 . . ?
O3 C27 C35 118.2(4) . . ?
O3 C27 C28 125.4(5) . . ?
C28 C27 C35 116.4(5) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 C24 122.1(5) . . ?
C22 C23 H23 118.9 . . ?
C42 C41 H41 122.3 . . ?
C42 C41 C40 115.5(7) . . ?
C40 C41 H41 122.3 . . ?
C49 C48 H48 118.4 . . ?
C47 C48 C49 123.2(5) . . ?
C47 C48 H48 118.4 . . ?
C34 C30 H30 119.7 . . ?
C29 C30 C34 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C27 C28 H28 118.1 . . ?
C29 C28 C27 123.8(7) . . ?
C29 C28 H28 118.1 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.9(6) . . ?
C31 C32 H32 119.6 . . ?
C34 C31 H31 119.6 . . ?
C32 C31 C34 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C21 C22 C23 122.5(5) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(8) . . ?
C39 C38 H38 120.2 . . ?
C41 C40 H40 117.9 . . ?
C39 C40 C41 124.3(7) . . ?
C39 C40 H40 117.9 . . ?
C38 C39 C40 118.1(7) . . ?
C38 C39 C54 134.4(10) . . ?
C40 C39 C54 107.4(9) . . ?
C13 C53 H53A 109.5 . . ?
C13 C53 H53B 109.5 . . ?
C13 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C39 C54 H54A 109.5 . . ?
C39 C54 H54B 109.5 . . ?
C39 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H9A O9 H9B 104.5 . . ?
H6A O6 H6B 104.6 . . ?
H8A O8 H8B 109.5 . . ?
H7A O7 H7B 109.5 . . ?
H5A O5 H5B 104.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C24 C26 0.4(5) . . . . ?
Co1 O2 C24 C23 -177.5(4) . . . . ?
Co1 O1 C1 C9 13.8(5) . . . . ?
Co1 O1 C1 C2 -167.0(4) . . . . ?
Co1 N1 C7 C10 11.5(5) . . . . ?
Co1 N1 C7 C6 -166.6(3) . . . . ?
Co1 N1 C9 C8 168.7(3) . . . . ?
Co1 N1 C9 C1 -11.0(4) . . . . ?
Co1 N4 C18 C17 3.7(4) . . . . ?
Co1 N4 C18 C19 -176.7(3) . . . . ?
Co1 N4 C26 C25 178.5(3) . . . . ?
Co1 N4 C26 C24 0.0(4) . . . . ?
Co1 N7 C43 N6 -179.2(2) . . . . ?
Co1 N7 C43 C44 -1.5(6) . . . . ?
Co1 N7 C42 C37 179.7(3) . . . . ?
Co1 N7 C42 C41 -0.4(6) . . . . ?
Co2 O4 C50 C52 2.4(5) . . . . ?
Co2 O4 C50 C49 -172.7(3) . . . . ?
Co2 N8 C44 C43 3.3(5) . . . . ?
Co2 N8 C44 C45 -175.6(3) . . . . ?
Co2 N8 C52 C50 -0.3(4) . . . . ?
Co2 N8 C52 C51 175.2(3) . . . . ?
Co2 N3 C17 N2 -175.9(2) . . . . ?
Co2 N3 C17 C18 -2.4(5) . . . . ?
Co2 N3 C16 C11 175.2(2) . . . . ?
Co2 N3 C16 C15 -3.0(6) . . . . ?
Co2 O3 C27 C35 18.9(6) . . . . ?
Co2 O3 C27 C28 -163.0(5) . . . . ?
Co2 N5 C35 C34 165.4(4) . . . . ?
Co2 N5 C35 C27 -13.7(5) . . . . ?
Co2 N5 C33 C36 10.6(7) . . . . ?
Co2 N5 C33 C32 -165.3(4) . . . . ?
O2 C24 C23 C22 178.6(5) . . . . ?
O4 C50 C49 C48 176.4(4) . . . . ?
O1 C1 C2 C3 -179.3(4) . . . . ?
N2 C17 C18 N4 59.6(4) . . . . ?
N2 C17 C18 C19 -120.0(4) . . . . ?
N2 C11 C12 C13 -177.2(4) . . . . ?
N1 C7 C10 N2 47.6(5) . . . . ?
N1 C7 C6 C5 -0.1(6) . . . . ?
N1 C9 C8 C5 1.1(5) . . . . ?
N1 C9 C8 C4 -179.7(3) . . . . ?
N1 C9 C1 O1 -1.2(5) . . . . ?
N1 C9 C1 C2 179.5(4) . . . . ?
N4 C18 C19 C20 1.0(5) . . . . ?
N4 C26 C25 C20 -2.1(5) . . . . ?
N4 C26 C25 C21 -178.4(3) . . . . ?
N4 C26 C24 O2 -0.2(5) . . . . ?
N4 C26 C24 C23 177.9(4) . . . . ?
N8 C44 C43 N7 -115.0(4) . . . . ?
N8 C44 C43 N6 62.6(5) . . . . ?
N8 C44 C45 C46 3.0(6) . . . . ?
N8 C52 C50 O4 -1.3(5) . . . . ?
N8 C52 C50 C49 174.2(3) . . . . ?
N8 C52 C51 C46 1.6(5) . . . . ?
N8 C52 C51 C47 -175.7(3) . . . . ?
N3 C17 C18 N4 -113.4(4) . . . . ?
N3 C17 C18 C19 67.0(5) . . . . ?
N3 C16 C11 N2 0.7(4) . . . . ?
N3 C16 C11 C12 -178.9(3) . . . . ?
N3 C16 C15 C14 177.1(4) . . . . ?
N7 C42 C37 N6 -0.5(5) . . . . ?
N7 C42 C37 C38 179.7(4) . . . . ?
N7 C42 C41 C40 179.6(5) . . . . ?
O3 C27 C28 C29 179.0(6) . . . . ?
N6 C37 C38 C39 -179.6(6) . . . . ?
N5 C35 C34 C30 -176.6(4) . . . . ?
N5 C35 C34 C31 5.0(7) . . . . ?
N5 C35 C27 O3 -2.4(7) . . . . ?
N5 C35 C27 C28 179.3(5) . . . . ?
N5 C33 C36 N6 46.4(6) . . . . ?
N5 C33 C32 C31 0.8(8) . . . . ?
C17 N2 C10 C7 -122.4(4) . . . . ?
C17 N2 C11 C16 -1.4(4) . . . . ?
C17 N2 C11 C12 178.1(4) . . . . ?
C17 N3 C16 C11 0.3(4) . . . . ?
C17 N3 C16 C15 -177.9(4) . . . . ?
C17 C18 C19 C20 -179.4(3) . . . . ?
C7 N1 C9 C8 -2.3(5) . . . . ?
C7 N1 C9 C1 178.0(3) . . . . ?
C18 N4 C26 C25 3.2(5) . . . . ?
C18 N4 C26 C24 -175.4(3) . . . . ?
C18 C19 C20 C25 0.0(5) . . . . ?
C9 N1 C7 C10 179.8(3) . . . . ?
C9 N1 C7 C6 1.8(5) . . . . ?
C9 C8 C5 C6 0.7(5) . . . . ?
C9 C8 C4 C3 0.6(6) . . . . ?
C9 C1 C2 C3 0.0(7) . . . . ?
C10 N2 C17 N3 -170.2(3) . . . . ?
C10 N2 C17 C18 15.9(5) . . . . ?
C10 N2 C11 C16 170.3(3) . . . . ?
C10 N2 C11 C12 -10.2(6) . . . . ?
C10 C7 C6 C5 -178.2(3) . . . . ?
C44 N8 C52 C50 -172.8(3) . . . . ?
C44 N8 C52 C51 2.7(5) . . . . ?
C26 N4 C18 C17 177.9(3) . . . . ?
C26 N4 C18 C19 -2.6(5) . . . . ?
C26 C25 C20 C19 0.5(5) . . . . ?
C26 C25 C21 C22 0.6(6) . . . . ?
C26 C24 C23 C22 0.6(7) . . . . ?
C8 C9 C1 O1 179.1(4) . . . . ?
C8 C9 C1 C2 -0.3(6) . . . . ?
C8 C5 C6 C7 -1.2(6) . . . . ?
C8 C4 C3 C2 -0.9(7) . . . . ?
C16 N3 C17 N2 -1.3(4) . . . . ?
C16 N3 C17 C18 172.2(3) . . . . ?
C16 C11 C12 C13 2.3(6) . . . . ?
C16 C15 C14 C13 0.8(7) . . . . ?
C11 N2 C17 N3 1.7(4) . . . . ?
C11 N2 C17 C18 -172.2(3) . . . . ?
C11 N2 C10 C7 67.3(4) . . . . ?
C11 C16 C15 C14 -1.1(6) . . . . ?
C11 C12 C13 C14 -2.4(6) . . . . ?
C11 C12 C13 C53 175.8(6) . . . . ?
C25 C26 C24 O2 -178.8(4) . . . . ?
C25 C26 C24 C23 -0.6(6) . . . . ?
C25 C21 C22 C23 -0.6(8) . . . . ?
C52 N8 C44 C43 173.9(3) . . . . ?
C52 N8 C44 C45 -5.0(5) . . . . ?
C52 C50 C49 C48 1.3(6) . . . . ?
C52 C51 C46 C45 -3.7(6) . . . . ?
C52 C51 C47 C48 2.1(6) . . . . ?
C43 N7 C42 C37 0.1(4) . . . . ?
C43 N7 C42 C41 -180.0(4) . . . . ?
C43 N6 C37 C42 0.7(5) . . . . ?
C43 N6 C37 C38 -179.6(5) . . . . ?
C43 N6 C36 C33 -117.5(5) . . . . ?
C43 C44 C45 C46 -175.8(4) . . . . ?
C5 C8 C4 C3 179.8(4) . . . . ?
C24 C26 C25 C20 176.3(3) . . . . ?
C24 C26 C25 C21 0.1(5) . . . . ?
C24 C23 C22 C21 -0.1(9) . . . . ?
C6 C7 C10 N2 -134.3(4) . . . . ?
C1 C9 C8 C5 -179.3(4) . . . . ?
C1 C9 C8 C4 0.0(5) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C20 C25 C21 C22 -175.2(4) . . . . ?
C42 N7 C43 N6 0.3(4) . . . . ?
C42 N7 C43 C44 178.1(4) . . . . ?
C42 C37 C38 C39 0.1(8) . . . . ?
C42 C41 C40 C39 1.4(9) . . . . ?
C4 C8 C5 C6 -178.5(4) . . . . ?
C50 C52 C51 C46 176.8(4) . . . . ?
C50 C52 C51 C47 -0.5(6) . . . . ?
C50 C49 C48 C47 0.4(7) . . . . ?
C51 C52 C50 O4 -176.7(3) . . . . ?
C51 C52 C50 C49 -1.2(5) . . . . ?
C51 C46 C45 C44 1.6(6) . . . . ?
C51 C47 C48 C49 -2.1(7) . . . . ?
C35 N5 C33 C36 178.3(4) . . . . ?
C35 N5 C33 C32 2.4(7) . . . . ?
C35 C34 C30 C29 -2.6(8) . . . . ?
C35 C34 C31 C32 -1.6(8) . . . . ?
C35 C27 C28 C29 -2.9(8) . . . . ?
C33 N5 C35 C34 -5.4(6) . . . . ?
C33 N5 C35 C27 175.6(4) . . . . ?
C33 C32 C31 C34 -1.1(9) . . . . ?
C12 C13 C14 C15 1.0(8) . . . . ?
C46 C51 C47 C48 -175.0(4) . . . . ?
C15 C16 C11 N2 179.1(3) . . . . ?
C15 C16 C11 C12 -0.5(6) . . . . ?
C45 C44 C43 N7 63.9(5) . . . . ?
C45 C44 C43 N6 -118.5(5) . . . . ?
C37 N6 C43 N7 -0.6(5) . . . . ?
C37 N6 C43 C44 -178.5(4) . . . . ?
C37 N6 C36 C33 76.9(6) . . . . ?
C37 C42 C41 C40 -0.5(7) . . . . ?
C37 C38 C39 C40 0.7(10) . . . . ?
C37 C38 C39 C54 -175.5(9) . . . . ?
C21 C25 C20 C19 176.4(4) . . . . ?
C36 N6 C43 N7 -168.7(4) . . . . ?
C36 N6 C43 C44 13.4(6) . . . . ?
C36 N6 C37 C42 168.4(4) . . . . ?
C36 N6 C37 C38 -11.8(8) . . . . ?
C36 C33 C32 C31 -175.2(6) . . . . ?
C34 C35 C27 O3 178.5(4) . . . . ?
C34 C35 C27 C28 0.2(7) . . . . ?
C34 C30 C29 C28 0.1(10) . . . . ?
C47 C51 C46 C45 173.4(4) . . . . ?
C27 C35 C34 C30 2.4(7) . . . . ?
C27 C35 C34 C31 -176.0(5) . . . . ?
C27 C28 C29 C30 2.8(10) . . . . ?
C41 C42 C37 N6 179.6(4) . . . . ?
C41 C42 C37 C38 -0.2(7) . . . . ?
C41 C40 C39 C38 -1.5(11) . . . . ?
C41 C40 C39 C54 175.6(7) . . . . ?
C30 C34 C31 C32 -179.9(6) . . . . ?
C32 C33 C36 N6 -137.6(5) . . . . ?
C31 C34 C30 C29 175.6(6) . . . . ?
C53 C13 C14 C15 -177.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.795
_oxdiff_exptl_absorpt_empirical_full_min 0.848




