# 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 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_1
_database_code_depnum_ccdc_archive 'CCDC 2244699'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Co N4 O10, C3 H7 N O'
_chemical_formula_sum            'C45 H37 Co N5 O11'
_chemical_formula_weight         882.72
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9846(14)
_cell_length_b                   13.9514(18)
_cell_length_c                   15.528(2)
_cell_angle_alpha                73.277(2)
_cell_angle_beta                 85.155(2)
_cell_angle_gamma                75.511(3)
_cell_volume                     2005.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1965
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.631
_cell_measurement_theta_min      2.498
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.8688.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.1891
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11978
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         1.369
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4371
_reflns_number_total             8703
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.1067
_refine_ls_restrained_S_all      1.149
_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)+(0.0467P)²+25.2623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.3219
_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) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C14(H14), C11(H11), C12(H12), C18(H18),
 C20(H20), C22(H22), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32),
  C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43)
2.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C10,C11,C12), C28(C29,C30,C31,C32,C33), C34(C35,C36,C37,C38,C39)
2.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
2.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_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 0.35646(12) -0.07296(10) 0.46071(8) 0.0204(3) Uani 1 1 d . . . . .
O1 O 0.3420(7) 0.0704(5) 0.4718(4) 0.0280(16) Uani 1 1 d . . . . .
O2 O 0.4441(6) 0.1579(5) 0.5347(4) 0.0291(16) Uani 1 1 d . . . . .
O3 O -0.1450(6) 0.0679(5) 0.5536(4) 0.0277(16) Uani 1 1 d . . . . .
O4 O -0.2872(6) 0.2104(5) 0.5679(4) 0.0304(16) Uani 1 1 d . . . . .
O5 O 0.0607(7) 0.3937(6) 0.6489(5) 0.0372(19) Uani 1 1 d . . . . .
O6 O 0.0956(8) 0.3304(6) 0.8592(6) 0.054(2) Uani 1 1 d . . . . .
O7 O 0.6969(10) 0.2760(9) 0.7695(7) 0.083(3) Uani 1 1 d . . . . .
O8 O 0.5277(9) 0.2856(8) 0.6807(6) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.591263 0.280347 0.644011 0.096 Uiso 1 1 calc R U . . .
O9 O 0.5588(10) 0.3723(8) 1.0600(6) 0.072(3) Uani 1 1 d . . . . .
O10 O 0.3335(10) 0.4140(11) 1.0910(7) 0.086(4) Uani 1 1 d . . . . .
H10 H 0.361206 0.421820 1.136165 0.130 Uiso 1 1 calc R U . . .
N1 N 0.3861(8) -0.0101(7) 0.3211(5) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.4945(8) 0.0194(6) 0.1897(5) 0.029(2) Uani 1 1 d . . . . .
N3 N 1.2223(8) -0.1275(6) -0.2654(5) 0.0275(19) Uani 1 1 d . . . . .
N4 N 1.3232(8) -0.1256(6) -0.3989(5) 0.0252(18) Uani 1 1 d . . . . .
C1 C 0.3400(9) 0.1335(7) 0.5157(6) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.2010(9) 0.1859(7) 0.5465(6) 0.019(2) Uani 1 1 d . . . . .
C3 C 0.0845(8) 0.1529(7) 0.5387(6) 0.019(2) Uani 1 1 d . . . . .
H3 H 0.091432 0.100473 0.511489 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0436(9) 0.1973(7) 0.5711(6) 0.021(2) Uani 1 1 d . . . . .
C5 C -0.0557(9) 0.2803(8) 0.6064(6) 0.025(2) Uani 1 1 d . . . . .
H5 H -0.141619 0.312703 0.625151 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0603(10) 0.3145(8) 0.6135(7) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.1902(9) 0.2663(7) 0.5851(6) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.268641 0.287793 0.591885 0.028 Uiso 1 1 calc R U . . .
C8 C -0.1663(9) 0.1566(8) 0.5642(6) 0.025(2) Uani 1 1 d . . . . .
C9 C -0.0711(10) 0.4453(9) 0.6781(8) 0.040(3) Uani 1 1 d . . . . .
H9A H -0.112002 0.396560 0.723478 0.048 Uiso 1 1 calc R U . . .
H9B H -0.133648 0.476249 0.627694 0.048 Uiso 1 1 calc R U . . .
C13 C -0.0117(9) 0.6875(5) 0.7782(6) 0.062(4) Uani 1 1 d G . . . .
H13 H 0.000343 0.741021 0.798911 0.075 Uiso 1 1 calc R U . . .
C14 C -0.0055(8) 0.5908(6) 0.8379(4) 0.052(3) Uani 1 1 d G . . . .
H14 H 0.010535 0.579609 0.898559 0.062 Uiso 1 1 calc R U . . .
C15 C -0.0235(8) 0.5107(5) 0.8070(4) 0.035(3) Uani 1 1 d G . . . .
C10 C -0.0475(7) 0.5274(5) 0.7164(4) 0.031(2) Uani 1 1 d G . . . .
C11 C -0.0536(8) 0.6241(6) 0.6567(4) 0.048(3) Uani 1 1 d G . . . .
H11 H -0.069707 0.635268 0.596087 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0357(9) 0.7041(4) 0.6876(5) 0.061(4) Uani 1 1 d G . . . .
H12 H -0.039779 0.768851 0.647672 0.073 Uiso 1 1 calc R U . . .
C16 C -0.0199(12) 0.4092(9) 0.8745(9) 0.051(3) Uani 1 1 d . . . . .
H16A H -0.014084 0.416048 0.934389 0.061 Uiso 1 1 calc R U . . .
H16B H -0.105069 0.388872 0.871410 0.061 Uiso 1 1 calc R U . . .
C17 C 0.2272(12) 0.3392(9) 0.8728(8) 0.045(3) Uani 1 1 d . . . . .
C18 C 0.3272(12) 0.3186(9) 0.8090(8) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.302670 0.306481 0.757287 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4648(12) 0.3160(9) 0.8221(8) 0.043(3) Uani 1 1 d . . . . .
C20 C 0.5006(13) 0.3373(9) 0.8979(8) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.592236 0.335496 0.906796 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3987(13) 0.3613(9) 0.9607(7) 0.046(3) Uani 1 1 d . . . . .
C22 C 0.2623(13) 0.3616(10) 0.9477(8) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.194398 0.376936 0.989742 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5752(13) 0.2909(10) 0.7554(9) 0.049(3) Uani 1 1 d . . . . .
C24 C 0.4391(14) 0.3832(11) 1.0420(8) 0.054(3) Uani 1 1 d . . . . .
C25 C 0.4947(11) -0.0431(8) 0.2736(6) 0.033(2) Uani 1 1 d . . . . .
H25 H 0.563091 -0.102650 0.295561 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3146(11) 0.0783(9) 0.2635(7) 0.038(3) Uani 1 1 d . . . . .
H26 H 0.232368 0.119515 0.278228 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3788(11) 0.0983(10) 0.1817(8) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.350361 0.153443 0.131403 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6028(6) 0.0067(6) 0.1232(4) 0.030(2) Uani 1 1 d G . . . .
C29 C 0.7221(8) -0.0708(6) 0.1483(3) 0.059(4) Uani 1 1 d G . . . .
H29 H 0.733642 -0.110571 0.207731 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8243(6) -0.0889(5) 0.0844(4) 0.060(4) Uani 1 1 d G . . . .
H30 H 0.904142 -0.140797 0.101129 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8071(6) -0.0295(6) -0.0045(4) 0.030(2) Uani 1 1 d G . . . .
C32 C 0.6878(7) 0.0480(6) -0.0295(3) 0.056(4) Uani 1 1 d G . . . .
H32 H 0.676294 0.087794 -0.088989 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5856(6) 0.0661(6) 0.0344(4) 0.058(4) Uani 1 1 d G . . . .
H33 H 0.505792 0.118021 0.017612 0.069 Uiso 1 1 calc R U . . .
C34 C 0.9184(6) -0.0559(5) -0.0741(4) 0.029(2) Uani 1 1 d G . . . .
C35 C 1.0261(7) -0.1433(5) -0.0498(3) 0.041(3) Uani 1 1 d G . . . .
H35 H 1.030900 -0.186070 0.008670 0.049 Uiso 1 1 calc R U . . .
C36 C 1.1267(6) -0.1667(4) -0.1131(4) 0.038(3) Uani 1 1 d G . . . .
H36 H 1.198700 -0.225180 -0.096843 0.045 Uiso 1 1 calc R U . . .
C37 C 1.1195(6) -0.1028(5) -0.2005(3) 0.027(2) Uani 1 1 d G . . . .
C38 C 1.0118(7) -0.0154(5) -0.2247(3) 0.048(3) Uani 1 1 d G . . . .
H38 H 1.007063 0.027396 -0.283232 0.058 Uiso 1 1 calc R U . . .
C39 C 0.9113(6) 0.0080(5) -0.1615(4) 0.049(3) Uani 1 1 d G . . . .
H39 H 0.839261 0.066507 -0.177720 0.059 Uiso 1 1 calc R U . . .
C40 C 1.2063(10) -0.0993(8) -0.3559(6) 0.027(2) Uani 1 1 d . . . . .
H40 H 1.122422 -0.065384 -0.384314 0.033 Uiso 1 1 calc R U . . .
C41 C 1.3585(10) -0.1765(9) -0.2505(7) 0.035(3) Uani 1 1 d . . . . .
H41 H 1.401456 -0.205348 -0.195033 0.041 Uiso 1 1 calc R U . . .
C42 C 1.4186(10) -0.1750(8) -0.3315(7) 0.033(2) Uani 1 1 d . . . . .
H42 H 1.511482 -0.203401 -0.340811 0.040 Uiso 1 1 calc R U . . .
O11 O 0.3906(11) 0.4383(9) 1.2402(6) 0.077(3) Uani 1 1 d . . . . .
N5 N 0.5484(11) 0.4304(8) 1.3395(8) 0.057(3) Uani 1 1 d . . . . .
C43 C 0.5098(16) 0.4336(10) 1.2599(10) 0.060(4) Uani 1 1 d . . . . .
H43 H 0.577249 0.432118 1.214922 0.072 Uiso 1 1 calc R U . . .
C44 C 0.4514(16) 0.4237(14) 1.4144(9) 0.082(5) Uani 1 1 d . . . . .
H44A H 0.426643 0.488147 1.429219 0.123 Uiso 1 1 calc R U . . .
H44B H 0.493272 0.369975 1.465404 0.123 Uiso 1 1 calc R U . . .
H44C H 0.369967 0.408468 1.398173 0.123 Uiso 1 1 calc R U . . .
C45 C 0.6891(16) 0.4270(15) 1.3581(13) 0.104(6) Uani 1 1 d . . . . .
H45A H 0.725975 0.364507 1.403460 0.156 Uiso 1 1 calc R U . . .
H45B H 0.690553 0.485111 1.378997 0.156 Uiso 1 1 calc R U . . .
H45C H 0.744218 0.429057 1.304150 0.156 Uiso 1 1 calc R 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 O1 2.024(6) . ?
Co1 O2 2.042(6) 2_656 ?
Co1 O3 2.122(6) 2_556 ?
Co1 O4 2.357(7) 2_556 ?
Co1 N1 2.117(8) . ?
Co1 N4 2.116(7) 1_456 ?
O1 C1 1.256(10) . ?
O2 C1 1.253(10) . ?
O3 C8 1.260(11) . ?
O4 C8 1.258(11) . ?
O5 C6 1.370(10) . ?
O5 C9 1.439(11) . ?
O6 C16 1.436(13) . ?
O6 C17 1.389(14) . ?
O7 C23 1.208(14) . ?
O8 H8 0.8200 . ?
O8 C23 1.316(15) . ?
O9 C24 1.213(15) . ?
O10 H10 0.8200 . ?
O10 C24 1.304(15) . ?
N1 C25 1.321(12) . ?
N1 C26 1.365(13) . ?
N2 C25 1.344(12) . ?
N2 C27 1.367(13) . ?
N2 C28 1.444(8) . ?
N3 C37 1.427(8) . ?
N3 C40 1.358(12) . ?
N3 C41 1.367(12) . ?
N4 C40 1.318(11) . ?
N4 C42 1.379(12) . ?
C1 C2 1.508(11) . ?
C2 C3 1.380(11) . ?
C2 C7 1.393(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(11) . ?
C4 C5 1.394(12) . ?
C4 C8 1.496(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(12) . ?
C6 C7 1.403(12) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 C10 1.3900 . ?
C15 C16 1.495(13) . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.383(15) . ?
C17 C22 1.381(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(16) . ?
C19 C20 1.388(16) . ?
C19 C23 1.494(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(15) . ?
C21 C22 1.392(16) . ?
C21 C24 1.489(16) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.361(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 C34 1.536(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.343(13) . ?
C42 H42 0.9300 . ?
O11 C43 1.235(17) . ?
N5 C43 1.311(17) . ?
N5 C44 1.446(16) . ?
N5 C45 1.444(18) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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 O2 112.7(3) . 2_656 ?
O1 Co1 O3 100.8(3) . 2_556 ?
O1 Co1 O4 158.6(2) . 2_556 ?
O1 Co1 N1 86.2(3) . . ?
O1 Co1 N4 90.0(3) . 1_456 ?
O2 Co1 O3 146.5(3) 2_656 2_556 ?
O2 Co1 O4 88.2(2) 2_656 2_556 ?
O2 Co1 N1 88.1(3) 2_656 . ?
O2 Co1 N4 93.9(3) 2_656 1_456 ?
O3 Co1 O4 58.3(2) 2_556 2_556 ?
N1 Co1 O3 93.3(3) . 2_556 ?
N1 Co1 O4 90.2(3) . 2_556 ?
N4 Co1 O3 86.7(3) 1_456 2_556 ?
N4 Co1 O4 93.1(3) 1_456 2_556 ?
N4 Co1 N1 176.1(3) 1_456 . ?
C1 O1 Co1 153.1(7) . . ?
C1 O2 Co1 126.2(6) . 2_656 ?
C8 O3 Co1 95.6(6) . 2_556 ?
C8 O4 Co1 84.9(5) . 2_556 ?
C6 O5 C9 116.3(7) . . ?
C17 O6 C16 117.6(9) . . ?
C23 O8 H8 109.5 . . ?
C24 O10 H10 109.5 . . ?
C25 N1 Co1 125.0(7) . . ?
C25 N1 C26 104.3(8) . . ?
C26 N1 Co1 130.0(6) . . ?
C25 N2 C27 107.6(8) . . ?
C25 N2 C28 125.0(8) . . ?
C27 N2 C28 127.4(8) . . ?
C40 N3 C37 126.4(8) . . ?
C40 N3 C41 106.0(8) . . ?
C41 N3 C37 127.5(8) . . ?
C40 N4 Co1 125.3(7) . 1_654 ?
C40 N4 C42 104.2(8) . . ?
C42 N4 Co1 129.3(6) . 1_654 ?
O1 C1 C2 117.5(8) . . ?
O2 C1 O1 125.3(8) . . ?
O2 C1 C2 117.2(7) . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 C7 119.8(8) . . ?
C7 C2 C1 120.1(7) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(8) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C8 119.0(8) . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 C8 121.4(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5 120.1 . . ?
O5 C6 C5 124.7(8) . . ?
O5 C6 C7 114.9(8) . . ?
C5 C6 C7 120.4(8) . . ?
C2 C7 C6 119.6(8) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O3 C8 C4 118.2(8) . . ?
O4 C8 O3 121.1(8) . . ?
O4 C8 C4 120.7(8) . . ?
O5 C9 H9A 110.1 . . ?
O5 C9 H9B 110.1 . . ?
O5 C9 C10 107.9(7) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 117.8(7) . . ?
C10 C15 C14 120.0 . . ?
C10 C15 C16 122.2(7) . . ?
C15 C10 C9 123.2(7) . . ?
C15 C10 C11 120.0 . . ?
C11 C10 C9 116.8(7) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
O6 C16 C15 111.8(8) . . ?
O6 C16 H16A 109.3 . . ?
O6 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 O6 116.6(11) . . ?
C22 C17 O6 123.3(10) . . ?
C22 C17 C18 120.1(11) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(11) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C23 121.0(11) . . ?
C20 C19 C18 119.9(10) . . ?
C20 C19 C23 119.1(11) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(12) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C24 119.1(12) . . ?
C22 C21 C20 119.6(11) . . ?
C22 C21 C24 121.3(11) . . ?
C17 C22 C21 120.4(11) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
O7 C23 O8 123.4(11) . . ?
O7 C23 C19 122.6(12) . . ?
O8 C23 C19 113.9(11) . . ?
O9 C24 O10 124.3(12) . . ?
O9 C24 C21 122.5(12) . . ?
O10 C24 C21 113.2(12) . . ?
N1 C25 N2 112.0(10) . . ?
N1 C25 H25 124.0 . . ?
N2 C25 H25 124.0 . . ?
N1 C26 H26 124.3 . . ?
C27 C26 N1 111.4(9) . . ?
C27 C26 H26 124.3 . . ?
N2 C27 H27 127.6 . . ?
C26 C27 N2 104.8(10) . . ?
C26 C27 H27 127.6 . . ?
C29 C28 N2 118.8(6) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 N2 121.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C34 118.4(5) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 C34 121.5(5) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C31 120.3(5) . . ?
C35 C34 C39 120.0 . . ?
C39 C34 C31 119.7(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 N3 119.8(5) . . ?
C38 C37 N3 120.2(5) . . ?
C38 C37 C36 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
N3 C40 H40 123.8 . . ?
N4 C40 N3 112.4(9) . . ?
N4 C40 H40 123.8 . . ?
N3 C41 H41 126.6 . . ?
C42 C41 N3 106.8(9) . . ?
C42 C41 H41 126.6 . . ?
N4 C42 H42 124.7 . . ?
C41 C42 N4 110.6(9) . . ?
C41 C42 H42 124.7 . . ?
C43 N5 C44 120.3(12) . . ?
C43 N5 C45 122.5(13) . . ?
C45 N5 C44 117.1(13) . . ?
O11 C43 N5 125.0(13) . . ?
O11 C43 H43 117.5 . . ?
N5 C43 H43 117.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 88.8(15) . . . . ?
Co1 O1 C1 C2 -92.6(15) . . . . ?
Co1 O2 C1 O1 -22.1(14) 2_656 . . . ?
Co1 O2 C1 C2 159.3(6) 2_656 . . . ?
Co1 O3 C8 O4 3.7(9) 2_556 . . . ?
Co1 O3 C8 C4 -175.5(7) 2_556 . . . ?
Co1 O4 C8 O3 -3.3(8) 2_556 . . . ?
Co1 O4 C8 C4 175.9(8) 2_556 . . . ?
Co1 N1 C25 N2 -171.8(6) . . . . ?
Co1 N1 C26 C27 171.3(8) . . . . ?
Co1 N4 C40 N3 -167.5(6) 1_654 . . . ?
Co1 N4 C42 C41 167.3(7) 1_654 . . . ?
O1 C1 C2 C3 10.0(13) . . . . ?
O1 C1 C2 C7 -171.5(9) . . . . ?
O2 C1 C2 C3 -171.3(9) . . . . ?
O2 C1 C2 C7 7.2(13) . . . . ?
O5 C6 C7 C2 -178.8(9) . . . . ?
O5 C9 C10 C15 -91.9(9) . . . . ?
O5 C9 C10 C11 89.5(9) . . . . ?
O6 C17 C18 C19 -173.9(11) . . . . ?
O6 C17 C22 C21 174.9(11) . . . . ?
N1 C26 C27 N2 -0.3(13) . . . . ?
N2 C28 C29 C30 176.0(7) . . . . ?
N2 C28 C33 C32 -175.9(7) . . . . ?
N3 C37 C38 C39 179.5(7) . . . . ?
N3 C41 C42 N4 0.1(12) . . . . ?
C1 C2 C3 C4 176.7(8) . . . . ?
C1 C2 C7 C6 -180.0(9) . . . . ?
C2 C3 C4 C5 4.2(14) . . . . ?
C2 C3 C4 C8 -177.8(9) . . . . ?
C3 C2 C7 C6 -1.6(14) . . . . ?
C3 C4 C5 C6 -3.5(14) . . . . ?
C3 C4 C8 O3 19.6(13) . . . . ?
C3 C4 C8 O4 -159.6(9) . . . . ?
C4 C5 C6 O5 -178.5(9) . . . . ?
C4 C5 C6 C7 0.2(15) . . . . ?
C5 C4 C8 O3 -162.4(9) . . . . ?
C5 C4 C8 O4 18.4(14) . . . . ?
C5 C6 C7 C2 2.3(15) . . . . ?
C6 O5 C9 C10 178.7(8) . . . . ?
C7 C2 C3 C4 -1.7(14) . . . . ?
C8 C4 C5 C6 178.6(9) . . . . ?
C9 O5 C6 C5 -1.6(15) . . . . ?
C9 O5 C6 C7 179.5(9) . . . . ?
C9 C10 C11 C12 178.7(7) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C13 C14 C15 C16 -178.3(8) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C15 C10 C9 -178.6(7) . . . . ?
C14 C15 C10 C11 0.0 . . . . ?
C14 C15 C16 O6 -115.3(9) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C10 C15 C16 O6 66.4(12) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C16 O6 C17 C18 -136.9(11) . . . . ?
C16 O6 C17 C22 46.6(16) . . . . ?
C16 C15 C10 C9 -0.4(9) . . . . ?
C16 C15 C10 C11 178.2(8) . . . . ?
C17 O6 C16 C15 67.3(13) . . . . ?
C17 C18 C19 C20 -2.0(19) . . . . ?
C17 C18 C19 C23 178.2(11) . . . . ?
C18 C17 C22 C21 -1.5(19) . . . . ?
C18 C19 C20 C21 -0.1(18) . . . . ?
C18 C19 C23 O7 -171.0(13) . . . . ?
C18 C19 C23 O8 8.4(18) . . . . ?
C19 C20 C21 C22 1.4(19) . . . . ?
C19 C20 C21 C24 179.6(11) . . . . ?
C20 C19 C23 O7 9(2) . . . . ?
C20 C19 C23 O8 -171.4(11) . . . . ?
C20 C21 C22 C17 -0.6(19) . . . . ?
C20 C21 C24 O9 -7(2) . . . . ?
C20 C21 C24 O10 173.9(12) . . . . ?
C22 C17 C18 C19 2.8(19) . . . . ?
C22 C21 C24 O9 171.5(13) . . . . ?
C22 C21 C24 O10 -7.9(19) . . . . ?
C23 C19 C20 C21 179.7(11) . . . . ?
C24 C21 C22 C17 -178.8(12) . . . . ?
C25 N1 C26 C27 0.3(12) . . . . ?
C25 N2 C27 C26 0.2(12) . . . . ?
C25 N2 C28 C29 -5.2(11) . . . . ?
C25 N2 C28 C33 170.8(8) . . . . ?
C26 N1 C25 N2 -0.2(11) . . . . ?
C27 N2 C25 N1 0.0(12) . . . . ?
C27 N2 C28 C29 170.9(9) . . . . ?
C27 N2 C28 C33 -13.2(12) . . . . ?
C28 N2 C25 N1 176.7(8) . . . . ?
C28 N2 C27 C26 -176.4(9) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C34 -176.6(7) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C34 C35 6.2(8) . . . . ?
C30 C31 C34 C39 -173.7(5) . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C31 C34 C35 C36 -179.9(7) . . . . ?
C31 C34 C39 C38 179.9(7) . . . . ?
C32 C31 C34 C35 -170.3(5) . . . . ?
C32 C31 C34 C39 9.8(8) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C34 C31 C32 C33 176.4(7) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C35 C36 C37 N3 -179.5(7) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 N3 C40 N4 174.2(8) . . . . ?
C37 N3 C41 C42 -174.6(9) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C40 N3 C37 C36 153.8(8) . . . . ?
C40 N3 C37 C38 -25.7(11) . . . . ?
C40 N3 C41 C42 0.6(11) . . . . ?
C40 N4 C42 C41 -0.7(11) . . . . ?
C41 N3 C37 C36 -31.9(12) . . . . ?
C41 N3 C37 C38 148.6(8) . . . . ?
C41 N3 C40 N4 -1.1(11) . . . . ?
C42 N4 C40 N3 1.1(11) . . . . ?
C44 N5 C43 O11 5(2) . . . . ?
C45 N5 C43 O11 -178.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wj_9_purple_sq
_database_code_depnum_ccdc_archive 'CCDC 2244701'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_vrf_PLAT420_wj_9_purple_sq      
;
PROBLEM: D-H Bond Without Acceptor  O6       --H6A   
   .     Please Check 
RESPONSE: The disordered solvent molecules have been
 removed with the SQUEEZE routine of PLATON. So it is
 difficult to determine the H-bond pairs.
;

_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H46 Co2 N8 O12'
_chemical_formula_sum            'C60 H46 Co2 N8 O12'
_chemical_formula_weight         1188.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.3153(4)
_cell_length_b                   19.6079(6)
_cell_length_c                   8.6585(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3109.48(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6029
_cell_measurement_temperature    212.99(10)
_cell_measurement_theta_max      72.6770
_cell_measurement_theta_min      4.5230
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    4.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16240
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.290
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      212.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  98.00   1.00    2.20    --  105.98 -75.00  20.00   64
  2  ω     34.00  71.00   1.00    2.20    --  105.98 -61.00  60.00   37
  3  ω     33.00 131.00   1.00    2.20    --  105.98 -83.00 136.00   98
  4  ω   -118.00 -79.00   1.00    0.20    --  -48.46-125.00 -60.00   39
  5  ω   -120.00 -87.00   1.00    0.20    --  -48.46-125.00 -30.00   33
  6  ω   -163.00 -75.00   1.00    2.20    --  -91.75 -64.00-111.00   88
  7  ω    -51.00 -24.00   1.00    2.20    --  -91.75  45.00   0.00   27
  8  ω    -53.00  17.00   1.00    0.20    --  -48.46  83.00-102.00   70
  9  ω    -51.00 -25.00   1.00    2.20    --  -91.75  45.00-120.00   26
 10  ω   -120.00 -68.00   1.00    0.20    --  -48.46 -75.00  20.00   52
 11  ω    -47.00 -21.00   1.00    2.20    --  -91.75  45.00-180.00   26
 12  ω    151.00 177.00   1.00    2.20    --  105.98  15.00 -30.00   26
 13  ω     39.00  71.00   1.00    2.20    --  105.98 -61.00-150.00   32
 14  ω     93.00 172.00   1.00    2.20    --  105.98  30.00-150.00   79
 15  ω     99.00 139.00   1.00    2.20    --  105.98  15.00 -30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1492654000
_diffrn_orient_matrix_UB_12      -0.0068074000
_diffrn_orient_matrix_UB_13      0.0422882000
_diffrn_orient_matrix_UB_21      0.0446079000
_diffrn_orient_matrix_UB_22      -0.0689936000
_diffrn_orient_matrix_UB_23      -0.0404125000
_diffrn_orient_matrix_UB_31      0.0860522000
_diffrn_orient_matrix_UB_32      0.0475863000
_diffrn_orient_matrix_UB_33      -0.0524572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                5271
_reflns_number_total             6067
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.102
_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)+(0.0707P)²+8.5346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1946
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.982(9)
 0.018(9)
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. Restrained distances
 C11-C10 = C10-C10_$1 = C12-C11 = C12-C12_$1
 1.39 with sigma of 0.01
 C10-C11_$1
 2.4 with sigma of 0.01
 C10-C12_$1 = C11-C11_$1
 2.8 with sigma of 0.01
 C10-C12 = C11-C12_$1
 2.4 with sigma of 0.01
4. Restrained planarity
 C10, C10_$1, C11, C11_$1, C12, C12_$1
 with sigma of 0.01
5. Rigid bond restraints
 C28, N3, C29, C30, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C26, C27, C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C28 \\sim N3 \\sim C29 \\sim C30 \\sim N4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C25 \\sim C26 \\sim C27 \\sim C22 \\sim C23 \\sim C24: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
7.a Rotating group:
 O6(H6A,H6B)
7.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
7.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C28(H28), C3(H3), C5(H5), C7(H7), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27),
  C26(H26), C24(H24), C23(H23)
7.d Fitted pentagon refined as free rotating group:
 N3(C29,C30,N4,C28)
7.e Fitted hexagon refined as free rotating group:
 C22(C27,C26,C25,C24,C23)
;
_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 0.76319(6) 0.81939(7) 0.14865(12) 0.0398(3) Uani 1 1 d . . . . .
O1 O 0.6779(3) 0.8140(3) 0.0012(5) 0.0372(11) Uani 1 1 d . . . . .
O2 O 0.7203(4) 0.8608(4) -0.2185(6) 0.0606(18) Uani 1 1 d . . . . .
O3 O 0.4291(3) 0.7172(4) -0.0030(6) 0.0634(19) Uani 1 1 d . . . . .
O4 O 0.3577(3) 0.7294(3) -0.2085(6) 0.0495(15) Uani 1 1 d . . . . .
O5 O 0.4940(4) 0.8923(4) -0.5462(6) 0.0562(17) Uani 1 1 d . . . . .
O6 O 0.8245(3) 0.8729(4) -0.0184(6) 0.0551(16) Uani 1 1 d . . . . .
H6A H 0.823453 0.919058 -0.001923 0.083 Uiso 1 1 d R U . . .
H6B H 0.804595 0.870061 -0.115407 0.083 Uiso 1 1 d R U . . .
N1 N 0.7094(4) 0.7588(4) 0.3077(7) 0.0462(16) Uani 1 1 d . . . . .
N2 N 0.6868(3) 0.7064(4) 0.5296(7) 0.0430(16) Uani 1 1 d . . . . .
N3 N 0.7642(4) 0.4890(3) 1.5462(5) 0.063(2) Uani 1 1 d G U . . .
C29 C 0.7905(5) 0.5171(3) 1.6867(7) 0.088(3) Uani 1 1 d G U . . .
H29 H 0.809267 0.561362 1.700189 0.106 Uiso 1 1 calc R U . . .
C30 C 0.7835(5) 0.4667(3) 1.8034(5) 0.082(3) Uani 1 1 d G U . . .
H30 H 0.796840 0.471624 1.907689 0.098 Uiso 1 1 calc R U . . .
N4 N 0.7529(4) 0.4074(2) 1.7350(5) 0.0592(19) Uani 1 1 d G U . . .
C28 C 0.7410(4) 0.4212(3) 1.5760(5) 0.0535(19) Uani 1 1 d G U . . .
H28 H 0.721220 0.390806 1.503252 0.064 Uiso 1 1 calc R U . . .
C1 C 0.6716(4) 0.8350(4) -0.1403(8) 0.0373(16) Uani 1 1 d . . . . .
C2 C 0.5971(4) 0.8269(4) -0.2100(7) 0.0352(15) Uani 1 1 d . . . . .
C3 C 0.5821(4) 0.8621(4) -0.3466(8) 0.0379(16) Uani 1 1 d . . . . .
H3 H 0.618281 0.889280 -0.392858 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5131(5) 0.8569(4) -0.4138(8) 0.0431(19) Uani 1 1 d . . . . .
C5 C 0.4601(4) 0.8164(5) -0.3466(8) 0.0439(18) Uani 1 1 d . . . . .
H5 H 0.413966 0.812346 -0.393300 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4746(4) 0.7821(4) -0.2113(8) 0.0348(16) Uani 1 1 d . . . . .
C7 C 0.5436(4) 0.7867(4) -0.1410(8) 0.0353(15) Uani 1 1 d . . . . .
H7 H 0.553508 0.763048 -0.048894 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4164(4) 0.7395(5) -0.1345(9) 0.0436(18) Uani 1 1 d . . . . .
C9 C 0.5486(6) 0.9380(5) -0.6093(9) 0.058(3) Uani 1 1 d . . . . .
H9A H 0.593453 0.912738 -0.632543 0.069 Uiso 1 1 calc R U . . .
H9B H 0.560275 0.973810 -0.534289 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5184(4) 0.9693(3) -0.7547(8) 0.085(4) Uani 1 1 d D U . . .
C11 C 0.5369(7) 0.9383(4) -0.8944(9) 0.105(4) Uani 1 1 d D U . . .
H11 H 0.562024 0.896493 -0.894402 0.126 Uiso 1 1 calc R U . . .
C12 C 0.5185(5) 0.9691(3) -1.0330(9) 0.120(5) Uani 1 1 d D U . . .
H12 H 0.530996 0.948111 -1.126957 0.145 Uiso 1 1 calc R U . . .
C13 C 0.7356(5) 0.7382(7) 0.4412(11) 0.075(4) Uani 1 1 d . . . . .
H13 H 0.784369 0.745174 0.471481 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6383(5) 0.7386(5) 0.3113(10) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.604522 0.745996 0.231329 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6229(5) 0.7063(5) 0.4461(10) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.577827 0.687591 0.476100 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6984(4) 0.6783(5) 0.6807(8) 0.0427(17) Uani 1 1 d . . . . .
C17 C 0.7597(4) 0.6926(4) 0.7595(8) 0.0391(16) Uani 1 1 d . . . . .
H17 H 0.794293 0.722514 0.716595 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7728(4) 0.6637(4) 0.9042(8) 0.0406(17) Uani 1 1 d . . . . .
H18 H 0.816510 0.673786 0.956417 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7226(5) 0.6205(4) 0.9715(8) 0.0429(18) Uani 1 1 d . . . . .
C20 C 0.6592(6) 0.6103(7) 0.8892(12) 0.083(4) Uani 1 1 d . . . . .
H20 H 0.621807 0.584918 0.936395 0.099 Uiso 1 1 calc R U . . .
C21 C 0.6470(5) 0.6347(7) 0.7433(12) 0.085(4) Uani 1 1 d . . . . .
H21 H 0.605001 0.622218 0.687511 0.102 Uiso 1 1 calc R U . . .
C22 C 0.7358(3) 0.5851(3) 1.1226(6) 0.0482(18) Uani 1 1 d G U . . .
C27 C 0.6822(3) 0.5413(4) 1.1781(7) 0.081(3) Uani 1 1 d G U . . .
H27 H 0.639353 0.533999 1.120497 0.097 Uiso 1 1 calc R U . . .
C26 C 0.6918(3) 0.5084(4) 1.3188(7) 0.088(3) Uani 1 1 d G U . . .
H26 H 0.655533 0.478777 1.356302 0.106 Uiso 1 1 calc R U . . .
C25 C 0.7551(4) 0.5192(4) 1.4039(6) 0.058(2) Uani 1 1 d G U . . .
C24 C 0.8087(4) 0.5629(4) 1.3484(8) 0.101(3) Uani 1 1 d G U . . .
H24 H 0.851523 0.570241 1.405981 0.121 Uiso 1 1 calc R U . . .
C23 C 0.7991(4) 0.5959(4) 1.2077(8) 0.100(4) Uani 1 1 d G U . . .
H23 H 0.835344 0.625465 1.170176 0.120 Uiso 1 1 calc R 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 O1 2.020(5) . ?
Co1 O4 2.045(6) 4_565 ?
Co1 O6 2.111(6) . ?
Co1 N1 2.068(7) . ?
Co1 N4 2.02(2) 3_657 ?
O1 C1 1.297(8) . ?
O2 C1 1.230(9) . ?
O3 C8 1.241(10) . ?
O4 C8 1.268(9) . ?
O5 C4 1.386(9) . ?
O5 C9 1.450(13) . ?
O6 H6A 0.9165 . ?
O6 H6B 0.9171 . ?
N1 C13 1.316(11) . ?
N1 C14 1.362(11) . ?
N2 C13 1.332(11) . ?
N2 C15 1.375(10) . ?
N2 C16 1.436(9) . ?
N3 C29 1.4200 . ?
N3 C28 1.4200 . ?
N3 C25 1.376(5) . ?
C29 H29 0.9400 . ?
C29 C30 1.4200 . ?
C30 H30 0.9400 . ?
C30 N4 1.4200 . ?
N4 C28 1.4200 . ?
C28 H28 0.9400 . ?
C1 C2 1.501(10) . ?
C2 C3 1.397(10) . ?
C2 C7 1.390(11) . ?
C3 H3 0.9400 . ?
C3 C4 1.395(11) . ?
C4 C5 1.382(12) . ?
C5 H5 0.9400 . ?
C5 C6 1.376(10) . ?
C6 C7 1.406(10) . ?
C6 C8 1.509(11) . ?
C7 H7 0.9400 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.506(10) . ?
C10 C10 1.379(10) 2_675 ?
C10 C11 1.395(8) . ?
C11 H11 0.9400 . ?
C11 C12 1.385(8) . ?
C12 C12 1.389(11) 2_675 ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C14 C15 1.358(12) . ?
C15 H15 0.9400 . ?
C16 C17 1.343(10) . ?
C16 C21 1.383(12) . ?
C17 H17 0.9400 . ?
C17 C18 1.395(10) . ?
C18 H18 0.9400 . ?
C18 C19 1.379(11) . ?
C19 C20 1.377(13) . ?
C19 C22 1.501(8) . ?
C20 H20 0.9400 . ?
C20 C21 1.369(13) . ?
C21 H21 0.9400 . ?
C22 C27 1.3900 . ?
C22 C23 1.3900 . ?
C27 H27 0.9400 . ?
C27 C26 1.3900 . ?
C26 H26 0.9400 . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 H24 0.9400 . ?
C24 C23 1.3900 . ?
C23 H23 0.9400 . ?

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 O4 142.2(2) . 4_565 ?
O1 Co1 O6 90.2(2) . . ?
O1 Co1 N1 91.3(2) . . ?
O4 Co1 O6 87.5(2) 4_565 . ?
O4 Co1 N1 88.0(2) 4_565 . ?
N1 Co1 O6 174.4(3) . . ?
N4 Co1 O1 104.3(18) 3_657 . ?
N4 Co1 O4 113.4(18) 3_657 4_565 ?
N4 Co1 O6 89.7(17) 3_657 . ?
N4 Co1 N1 95.1(17) 3_657 . ?
C1 O1 Co1 130.5(5) . . ?
C8 O4 Co1 131.5(5) . 4_465 ?
C4 O5 C9 116.6(7) . . ?
Co1 O6 H6A 111.9 . . ?
Co1 O6 H6B 112.7 . . ?
H6A O6 H6B 101.2 . . ?
C13 N1 Co1 126.0(6) . . ?
C13 N1 C14 103.8(7) . . ?
C14 N1 Co1 129.7(5) . . ?
C13 N2 C15 105.7(7) . . ?
C13 N2 C16 127.1(7) . . ?
C15 N2 C16 127.2(6) . . ?
C29 N3 C28 108.0 . . ?
C25 N3 C29 129.9(5) . . ?
C25 N3 C28 121.9(5) . . ?
N3 C29 H29 126.0 . . ?
C30 C29 N3 108.0 . . ?
C30 C29 H29 126.0 . . ?
C29 C30 H30 126.0 . . ?
C29 C30 N4 108.0 . . ?
N4 C30 H30 126.0 . . ?
C30 N4 Co1 123.3(3) . 3_647 ?
C30 N4 C28 108.0 . . ?
C28 N4 Co1 128.6(3) . 3_647 ?
N3 C28 H28 126.0 . . ?
N4 C28 N3 108.0 . . ?
N4 C28 H28 126.0 . . ?
O1 C1 C2 115.3(6) . . ?
O2 C1 O1 125.8(7) . . ?
O2 C1 C2 118.9(6) . . ?
C3 C2 C1 117.8(7) . . ?
C7 C2 C1 121.8(6) . . ?
C7 C2 C3 120.4(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
O5 C4 C3 122.5(8) . . ?
C5 C4 O5 117.3(7) . . ?
C5 C4 C3 120.2(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(7) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 C8 120.6(6) . . ?
C7 C6 C8 118.6(6) . . ?
C2 C7 C6 118.8(6) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
O3 C8 O4 124.5(8) . . ?
O3 C8 C6 117.9(7) . . ?
O4 C8 C6 117.6(7) . . ?
O5 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
O5 C9 C10 108.3(8) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C10 C10 C9 122.3(4) 2_675 . ?
C10 C10 C11 119.9(3) 2_675 . ?
C11 C10 C9 117.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C12 119.9(3) . 2_675 ?
C11 C12 H12 120.0 . . ?
C12 C12 H12 120.0 2_675 . ?
N1 C13 N2 113.8(8) . . ?
N1 C13 H13 123.1 . . ?
N2 C13 H13 123.1 . . ?
N1 C14 H14 124.6 . . ?
C15 C14 N1 110.8(7) . . ?
C15 C14 H14 124.6 . . ?
N2 C15 H15 127.0 . . ?
C14 C15 N2 105.9(7) . . ?
C14 C15 H15 127.0 . . ?
C17 C16 N2 120.5(7) . . ?
C17 C16 C21 120.0(7) . . ?
C21 C16 N2 119.6(7) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C22 123.0(7) . . ?
C20 C19 C18 115.7(7) . . ?
C20 C19 C22 121.3(7) . . ?
C19 C20 H20 117.8 . . ?
C21 C20 C19 124.4(9) . . ?
C21 C20 H20 117.8 . . ?
C16 C21 H21 121.1 . . ?
C20 C21 C16 117.8(9) . . ?
C20 C21 H21 121.1 . . ?
C27 C22 C19 118.3(5) . . ?
C27 C22 C23 120.0 . . ?
C23 C22 C19 121.7(5) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
N3 C25 C26 120.7(5) . . ?
N3 C25 C24 119.2(5) . . ?
C24 C25 C26 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 3.8(12) . . . . ?
Co1 O1 C1 C2 -175.4(5) . . . . ?
Co1 O4 C8 O3 3.4(14) 4_465 . . . ?
Co1 O4 C8 C6 -176.2(5) 4_465 . . . ?
Co1 N1 C13 N2 172.5(7) . . . . ?
Co1 N1 C14 C15 -172.2(7) . . . . ?
Co1 N4 C28 N3 -176.6(6) 3_647 . . . ?
O1 C1 C2 C3 165.5(6) . . . . ?
O1 C1 C2 C7 -13.4(10) . . . . ?
O2 C1 C2 C3 -13.8(11) . . . . ?
O2 C1 C2 C7 167.3(7) . . . . ?
O5 C4 C5 C6 -177.3(7) . . . . ?
O5 C9 C10 C10 92.5(11) . . . 2_675 ?
O5 C9 C10 C11 -95.6(6) . . . . ?
N1 C14 C15 N2 0.1(11) . . . . ?
N2 C16 C17 C18 -177.7(7) . . . . ?
N2 C16 C21 C20 -178.4(12) . . . . ?
N3 C29 C30 N4 0.0 . . . . ?
N3 C25 C24 C23 -177.5(7) . . . . ?
C29 N3 C28 N4 0.0 . . . . ?
C29 N3 C25 C26 -135.3(6) . . . . ?
C29 N3 C25 C24 42.2(9) . . . . ?
C29 C30 N4 Co1 176.8(5) . . . 3_647 ?
C29 C30 N4 C28 0.0 . . . . ?
C30 N4 C28 N3 0.0 . . . . ?
C28 N3 C29 C30 0.0 . . . . ?
C28 N3 C25 C26 39.1(9) . . . . ?
C28 N3 C25 C24 -143.4(6) . . . . ?
C1 C2 C3 C4 -179.0(7) . . . . ?
C1 C2 C7 C6 179.1(7) . . . . ?
C2 C3 C4 O5 177.8(7) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C3 C2 C7 C6 0.2(11) . . . . ?
C3 C4 C5 C6 1.2(11) . . . . ?
C4 O5 C9 C10 178.0(6) . . . . ?
C4 C5 C6 C7 -1.0(11) . . . . ?
C4 C5 C6 C8 178.2(7) . . . . ?
C5 C6 C7 C2 0.3(11) . . . . ?
C5 C6 C8 O3 -170.6(8) . . . . ?
C5 C6 C8 O4 9.0(11) . . . . ?
C7 C2 C3 C4 -0.1(11) . . . . ?
C7 C6 C8 O3 8.7(11) . . . . ?
C7 C6 C8 O4 -171.7(7) . . . . ?
C8 C6 C7 C2 -178.9(7) . . . . ?
C9 O5 C4 C3 -2.5(11) . . . . ?
C9 O5 C4 C5 176.0(7) . . . . ?
C9 C10 C11 C12 -172.1(9) . . . . ?
C10 C10 C11 C12 0.0(4) 2_675 . . . ?
C10 C11 C12 C12 0.1(9) . . . 2_675 ?
C13 N1 C14 C15 0.0(12) . . . . ?
C13 N2 C15 C14 -0.1(12) . . . . ?
C13 N2 C16 C17 11.8(15) . . . . ?
C13 N2 C16 C21 -166.4(12) . . . . ?
C14 N1 C13 N2 -0.1(13) . . . . ?
C15 N2 C13 N1 0.1(14) . . . . ?
C15 N2 C16 C17 -168.2(9) . . . . ?
C15 N2 C16 C21 13.7(15) . . . . ?
C16 N2 C13 N1 -179.9(9) . . . . ?
C16 N2 C15 C14 179.9(8) . . . . ?
C16 C17 C18 C19 -1.1(12) . . . . ?
C17 C16 C21 C20 3.4(19) . . . . ?
C17 C18 C19 C20 -2.0(13) . . . . ?
C17 C18 C19 C22 176.5(7) . . . . ?
C18 C19 C20 C21 6(2) . . . . ?
C18 C19 C22 C27 -178.4(7) . . . . ?
C18 C19 C22 C23 2.6(11) . . . . ?
C19 C20 C21 C16 -7(2) . . . . ?
C19 C22 C27 C26 -179.0(7) . . . . ?
C19 C22 C23 C24 178.9(7) . . . . ?
C20 C19 C22 C27 0.0(12) . . . . ?
C20 C19 C22 C23 -178.9(9) . . . . ?
C21 C16 C17 C18 0.4(14) . . . . ?
C22 C19 C20 C21 -172.3(13) . . . . ?
C22 C27 C26 C25 0.0 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C27 C26 C25 N3 177.5(7) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 N3 C29 C30 175.0(8) . . . . ?
C25 N3 C28 N4 -175.5(8) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?

_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 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.837
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.982(9)
2 0.018(9)

####################################################################### 
# 
# 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_wj_9_pink
_database_code_depnum_ccdc_archive 'CCDC 2244700'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 Co2 N4 O11, C2 H8 N'
_chemical_formula_sum            'C44 H37 Co2 N5 O11'
_chemical_formula_weight         929.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1329(3)
_cell_length_b                   11.1958(3)
_cell_length_c                   17.3063(4)
_cell_angle_alpha                84.085(2)
_cell_angle_beta                 78.096(2)
_cell_angle_gamma                67.442(3)
_cell_volume                     1948.53(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10704
_cell_measurement_temperature    212.99(10)
_cell_measurement_theta_max      76.0550
_cell_measurement_theta_min      4.2510
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    7.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22686
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.113
_diffrn_reflns_theta_min         4.278
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      212.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 178.00   1.00    0.55    --  105.98  45.00  30.00   84
  2  ω     93.00 173.00   1.00    0.55    --  105.98  45.00   0.00   80
  3  ω     99.00 178.00   1.00    0.55    --  105.98 124.00-127.00   79
  4  ω     80.00 146.00   1.00    0.55    --  105.98 148.00  36.00   66
  5  ω     41.00  71.00   1.00    0.55    --  105.98 -61.00 150.00   30
  6  ω     48.00  79.00   1.00    0.13    --   48.46-124.00 152.00   31
  7  ω     81.00 111.00   1.00    0.55    --  105.98-125.00  90.00   30
  8  ω     50.00  76.00   1.00    0.55    --  105.98-125.00  90.00   26
  9  ω     58.00  84.00   1.00    0.13    --   48.46-148.00 -11.00   26
 10  ω     39.00 112.00   1.00    0.55    --  105.98-125.00   0.00   73
 11  ω     72.00 128.00   1.00    0.55    --  105.98-148.00 -11.00   56
 12  ω     35.00 108.00   1.00    0.55    --  105.98-125.00 -90.00   73
 13  ω     58.00 112.00   1.00    0.55    --  105.98-125.00-120.00   54
 14  ω     41.00  99.00   1.00    0.55    --  105.98-125.00-180.00   58
 15  ω     37.00  99.00   1.00    0.55    --  105.98 -94.00   0.00   62
 16  ω     48.00  73.00   1.00    0.55    --  105.98-124.00 152.00   25
 17  ω    -26.00  27.00   1.00    0.13    --  -48.46  19.00 -30.00   53
 18  ω    -71.00 -19.00   1.00    0.55    --  -91.75  61.00  90.00   52
 19  ω    -80.00 -54.00   1.00    0.13    --  -48.46 148.00  36.00   26
 20  ω   -102.00 -46.00   1.00    0.55    --  -91.75 148.00  36.00   56
 21  ω    -85.00 -41.00   1.00    0.13    --  -48.46 124.00-127.00   44
 22  ω    -76.00 -51.00   1.00    0.55    --  -91.75 124.00-127.00   25
 23  ω   -163.00-121.00   1.00    0.55    --  -91.75 -45.00-150.00   42
 24  ω   -163.00 -76.00   1.00    0.55    --  -91.75 -61.00-180.00   87
 25  ω   -117.00 -79.00   1.00    0.55    --  -91.75 -45.00-150.00   38
 26  ω   -119.00 -27.00   1.00    0.13    --  -48.46 -77.00-180.00   92
 27  ω   -163.00 -92.00   1.00    0.55    --  -91.75 -45.00 150.00   71
 28  ω   -159.00 -80.00   1.00    0.55    --  -91.75-124.00 152.00   79
 29  ω   -120.00 -74.00   1.00    0.13    --  -48.46-124.00 152.00   46
 30  ω   -118.00 -58.00   1.00    0.13    --  -48.46-148.00 -11.00   60
 31  ω   -116.00 -90.00   1.00    0.55    --  -91.75-148.00 -11.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0603871000
_diffrn_orient_matrix_UB_12      -0.0185717000
_diffrn_orient_matrix_UB_13      -0.0884741000
_diffrn_orient_matrix_UB_21      -0.1397292000
_diffrn_orient_matrix_UB_22      0.0455549000
_diffrn_orient_matrix_UB_23      -0.0198360000
_diffrn_orient_matrix_UB_31      -0.0068883000
_diffrn_orient_matrix_UB_32      0.1407018000
_diffrn_orient_matrix_UB_33      -0.0078072000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6840
_reflns_number_total             7616
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7616
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.081
_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)+(0.0562P)²+2.4463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C43, N5, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C43 \\sim N5 \\sim C44: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 O11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B), N5(H5A,H5B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11A), C12(H12), C13(H13), C14(H14), C18(H18),
 C20(H20), C22(H22), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32),
  C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
4.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_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 0.53659(4) 0.46062(4) 0.17898(2) 0.00969(11) Uani 1 1 d . . . . .
Co2 Co 0.51317(4) 0.35684(4) 0.00416(2) 0.01194(12) Uani 1 1 d . . . . .
O1 O 0.5499(2) 0.1922(2) 0.07664(12) 0.0237(5) Uani 1 1 d . . . . .
O2 O 0.5879(2) 0.25610(19) 0.18500(12) 0.0195(4) Uani 1 1 d . . . . .
O3 O 0.5424(2) -0.24943(19) 0.07120(12) 0.0183(4) Uani 1 1 d . . . . .
O4 O 0.4947(2) -0.33647(19) 0.19045(12) 0.0192(4) Uani 1 1 d . . . . .
O5 O 0.6481(2) -0.1374(2) 0.37264(12) 0.0242(5) Uani 1 1 d . . . . .
O6 O 0.9024(2) -0.3805(2) 0.37168(13) 0.0282(5) Uani 1 1 d . . . . .
O7 O 0.8394(3) -0.5479(3) 0.07386(15) 0.0435(7) Uani 1 1 d . . . . .
O8 O 0.7242(2) -0.5582(2) 0.19410(13) 0.0233(5) Uani 1 1 d . . . . .
O9 O 1.3108(2) -0.5849(2) 0.07771(12) 0.0200(4) Uani 1 1 d . . . . .
O10 O 1.3371(2) -0.4965(2) 0.18037(12) 0.0207(4) Uani 1 1 d . . . . .
O11 O 0.57150(19) 0.47521(18) 0.05951(11) 0.0134(4) Uani 1 1 d . . . . .
H11 H 0.668484 0.447862 0.042481 0.020 Uiso 1 1 calc R U . . .
N1 N 0.4716(3) 0.4566(2) 0.30442(14) 0.0191(5) Uani 1 1 d . . . . .
N2 N 0.3619(3) 0.5344(2) 0.42105(15) 0.0201(5) Uani 1 1 d . . . . .
N3 N -0.1127(3) 1.1313(3) 0.86564(16) 0.0241(6) Uani 1 1 d . . . . .
N4 N -0.2835(3) 1.2638(2) 0.94554(15) 0.0199(5) Uani 1 1 d . . . . .
C1 C 0.5738(3) 0.1755(3) 0.14557(16) 0.0143(5) Uani 1 1 d . . . . .
C2 C 0.5858(3) 0.0456(3) 0.18456(16) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.6173(3) 0.0161(3) 0.26028(17) 0.0172(6) Uani 1 1 d . . . . .
H3 H 0.636909 0.074997 0.285579 0.021 Uiso 1 1 calc R U . . .
C4 C 0.6197(3) -0.1006(3) 0.29808(17) 0.0178(6) Uani 1 1 d . . . . .
C5 C 0.5885(3) -0.1865(3) 0.26093(17) 0.0173(6) Uani 1 1 d . . . . .
H5 H 0.585493 -0.263124 0.287583 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5616(3) -0.1599(3) 0.18469(17) 0.0149(5) Uani 1 1 d . . . . .
C7 C 0.5612(3) -0.0444(3) 0.14646(17) 0.0166(6) Uani 1 1 d . . . . .
H7 H 0.544205 -0.026815 0.094650 0.020 Uiso 1 1 calc R U . . .
C8 C 0.5318(3) -0.2568(3) 0.14544(17) 0.0163(6) Uani 1 1 d . . . . .
C9 C 0.7232(4) -0.0766(4) 0.3997(2) 0.0303(8) Uani 1 1 d . . . . .
H9A H 0.669804 0.015394 0.407869 0.036 Uiso 1 1 calc R U . . .
H9B H 0.801839 -0.083544 0.359635 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7646(3) -0.1405(3) 0.47598(18) 0.0237(7) Uani 1 1 d . . . . .
C11 C 0.6894(3) -0.0847(3) 0.5470(2) 0.0288(7) Uani 1 1 d . . . . .
H11A H 0.611498 -0.011222 0.546265 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7263(4) -0.1346(4) 0.6188(2) 0.0336(8) Uani 1 1 d . . . . .
H12 H 0.674113 -0.095300 0.666141 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8402(4) -0.2424(4) 0.6204(2) 0.0333(8) Uani 1 1 d . . . . .
H13 H 0.866522 -0.276507 0.668786 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9157(4) -0.3002(3) 0.5506(2) 0.0291(7) Uani 1 1 d . . . . .
H14 H 0.992782 -0.374276 0.552262 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8800(3) -0.2511(3) 0.47798(18) 0.0226(6) Uani 1 1 d . . . . .
C16 C 0.9688(4) -0.3173(4) 0.4039(2) 0.0313(8) Uani 1 1 d . . . . .
H16A H 0.988496 -0.253497 0.365638 0.038 Uiso 1 1 calc R U . . .
H16B H 1.052440 -0.380497 0.416502 0.038 Uiso 1 1 calc R U . . .
C17 C 0.9556(3) -0.4271(3) 0.29644(18) 0.0217(6) Uani 1 1 d . . . . .
C18 C 0.8715(3) -0.4581(3) 0.26010(19) 0.0210(6) Uani 1 1 d . . . . .
H18 H 0.785877 -0.447109 0.287420 0.025 Uiso 1 1 calc R U . . .
C19 C 0.9118(3) -0.5048(3) 0.18422(19) 0.0207(6) Uani 1 1 d . . . . .
C20 C 1.0395(3) -0.5206(3) 0.14405(19) 0.0219(6) Uani 1 1 d . . . . .
H20 H 1.066519 -0.547725 0.091515 0.026 Uiso 1 1 calc R U . . .
C21 C 1.1263(3) -0.4962(3) 0.18154(18) 0.0188(6) Uani 1 1 d . . . . .
C22 C 1.0850(3) -0.4482(3) 0.25806(19) 0.0212(6) Uani 1 1 d . . . . .
H22 H 1.143385 -0.430458 0.283157 0.025 Uiso 1 1 calc R U . . .
C23 C 0.8181(3) -0.5399(3) 0.14688(19) 0.0205(6) Uani 1 1 d . . . . .
C24 C 1.2697(3) -0.5275(3) 0.14294(17) 0.0153(6) Uani 1 1 d . . . . .
C25 C 0.4216(3) 0.5597(3) 0.34776(17) 0.0188(6) Uani 1 1 d . . . . .
H25 H 0.426322 0.640429 0.330496 0.023 Uiso 1 1 calc R U . . .
C26 C 0.4432(4) 0.3607(3) 0.3503(2) 0.0275(7) Uani 1 1 d . . . . .
H26 H 0.466833 0.275874 0.334079 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3760(4) 0.4059(3) 0.4226(2) 0.0294(8) Uani 1 1 d . . . . .
H27 H 0.345304 0.359439 0.465176 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2972(3) 0.6233(3) 0.48324(17) 0.0196(6) Uani 1 1 d . . . . .
C29 C 0.2996(3) 0.5792(3) 0.56102(18) 0.0249(7) Uani 1 1 d . . . . .
H29 H 0.345137 0.491305 0.572447 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2345(3) 0.6655(3) 0.62192(18) 0.0250(7) Uani 1 1 d . . . . .
H30 H 0.237411 0.635359 0.674510 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1651(3) 0.7958(3) 0.60651(18) 0.0200(6) Uani 1 1 d . . . . .
C32 C 0.1665(3) 0.8388(3) 0.52818(19) 0.0256(7) Uani 1 1 d . . . . .
H32 H 0.122797 0.927034 0.516609 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2312(3) 0.7535(3) 0.46680(19) 0.0266(7) Uani 1 1 d . . . . .
H33 H 0.230407 0.783846 0.414134 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0925(3) 0.8843(3) 0.67339(18) 0.0195(6) Uani 1 1 d . . . . .
C35 C 0.1369(3) 0.8616(3) 0.74461(19) 0.0231(6) Uani 1 1 d . . . . .
H35 H 0.213494 0.789103 0.750483 0.028 Uiso 1 1 calc R U . . .
C36 C 0.0707(3) 0.9437(3) 0.80748(19) 0.0256(7) Uani 1 1 d . . . . .
H36 H 0.103044 0.927066 0.855128 0.031 Uiso 1 1 calc R U . . .
C37 C -0.0430(3) 1.0500(3) 0.79993(19) 0.0216(6) Uani 1 1 d . . . . .
C38 C -0.0895(3) 1.0737(3) 0.7295(2) 0.0292(7) Uani 1 1 d . . . . .
H38 H -0.166471 1.145926 0.724003 0.035 Uiso 1 1 calc R U . . .
C39 C -0.0229(3) 0.9916(3) 0.66712(19) 0.0266(7) Uani 1 1 d . . . . .
H39 H -0.055895 1.008161 0.619689 0.032 Uiso 1 1 calc R U . . .
C40 C -0.2415(3) 1.2104(3) 0.87645(19) 0.0242(7) Uani 1 1 d . . . . .
H40 H -0.295227 1.225427 0.838341 0.029 Uiso 1 1 calc R U . . .
C41 C -0.0713(4) 1.1353(5) 0.9343(3) 0.0584(15) Uani 1 1 d . . . . .
H41 H 0.013811 1.089903 0.945718 0.070 Uiso 1 1 calc R U . . .
C42 C -0.1764(4) 1.2170(4) 0.9824(3) 0.0468(11) Uani 1 1 d . . . . .
H42 H -0.175789 1.238235 1.033458 0.056 Uiso 1 1 calc R U . . .
N5 N 0.7463(4) -0.2208(4) -0.0342(3) 0.0556(11) Uani 1 1 d . U . . .
H5A H 0.750535 -0.293744 -0.054059 0.067 Uiso 1 1 calc R U . . .
H5B H 0.666452 -0.186959 -0.003030 0.067 Uiso 1 1 calc R U . . .
C43 C 0.7543(7) -0.1335(8) -0.0967(6) 0.133(4) Uani 1 1 d . U . . .
H43A H 0.842994 -0.163853 -0.127809 0.199 Uiso 1 1 calc R U . . .
H43B H 0.734393 -0.049319 -0.076045 0.199 Uiso 1 1 calc R U . . .
H43C H 0.691219 -0.126539 -0.129699 0.199 Uiso 1 1 calc R U . . .
C44 C 0.8518(6) -0.2572(7) 0.0173(4) 0.0788(18) Uani 1 1 d . U . . .
H44A H 0.938794 -0.292231 -0.015384 0.118 Uiso 1 1 calc R U . . .
H44B H 0.840007 -0.321591 0.056945 0.118 Uiso 1 1 calc R U . . .
H44C H 0.843578 -0.180820 0.043162 0.118 Uiso 1 1 calc R 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 O2 2.134(2) . ?
Co1 O4 2.159(2) 1_565 ?
Co1 O8 2.086(2) 1_565 ?
Co1 O10 2.080(2) 1_465 ?
Co1 O11 2.0250(19) . ?
Co1 N1 2.143(2) . ?
Co2 O1 2.073(2) . ?
Co2 O3 2.1809(19) 2_655 ?
Co2 O9 2.232(2) 1_465 ?
Co2 O11 2.0688(19) 2_665 ?
Co2 O11 2.0674(19) . ?
Co2 N4 2.168(3) 1_644 ?
O1 C1 1.255(4) . ?
O2 C1 1.258(3) . ?
O3 C8 1.263(4) . ?
O4 C8 1.256(4) . ?
O5 C4 1.376(4) . ?
O5 C9 1.431(4) . ?
O6 C16 1.419(4) . ?
O6 C17 1.380(4) . ?
O7 C23 1.243(4) . ?
O8 C23 1.257(4) . ?
O9 C24 1.268(4) . ?
O10 C24 1.245(4) . ?
O11 H11 0.9900 . ?
N1 C25 1.311(4) . ?
N1 C26 1.365(4) . ?
N2 C25 1.361(4) . ?
N2 C27 1.384(4) . ?
N2 C28 1.420(4) . ?
N3 C37 1.425(4) . ?
N3 C40 1.351(4) . ?
N3 C41 1.370(5) . ?
N4 C40 1.307(4) . ?
N4 C42 1.367(5) . ?
C1 C2 1.508(4) . ?
C2 C3 1.400(4) . ?
C2 C7 1.396(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.393(4) . ?
C4 C5 1.391(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.390(4) . ?
C6 C7 1.389(4) . ?
C6 C8 1.507(4) . ?
C7 H7 0.9400 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.507(4) . ?
C10 C11 1.392(5) . ?
C10 C15 1.405(5) . ?
C11 H11A 0.9400 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9400 . ?
C12 C13 1.378(6) . ?
C13 H13 0.9400 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9400 . ?
C14 C15 1.392(5) . ?
C15 C16 1.510(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.389(4) . ?
C17 C22 1.396(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.385(4) . ?
C19 C20 1.400(4) . ?
C19 C23 1.519(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.388(4) . ?
C21 C22 1.400(4) . ?
C21 C24 1.515(4) . ?
C22 H22 0.9400 . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C26 C27 1.355(5) . ?
C27 H27 0.9400 . ?
C28 C29 1.387(4) . ?
C28 C33 1.387(5) . ?
C29 H29 0.9400 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.392(5) . ?
C31 C32 1.390(4) . ?
C31 C34 1.487(4) . ?
C32 H32 0.9400 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.385(5) . ?
C34 C39 1.397(4) . ?
C35 H35 0.9400 . ?
C35 C36 1.388(4) . ?
C36 H36 0.9400 . ?
C36 C37 1.384(4) . ?
C37 C38 1.383(5) . ?
C38 H38 0.9400 . ?
C38 C39 1.383(5) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 H41 0.9400 . ?
C41 C42 1.354(5) . ?
C42 H42 0.9400 . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N5 C43 1.394(8) . ?
N5 C44 1.526(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?

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 O4 171.03(8) . 1_565 ?
O2 Co1 N1 86.62(9) . . ?
O8 Co1 O2 92.14(9) 1_565 . ?
O8 Co1 O4 82.68(9) 1_565 1_565 ?
O8 Co1 N1 90.80(9) 1_565 . ?
O10 Co1 O2 94.57(9) 1_465 . ?
O10 Co1 O4 89.60(9) 1_465 1_565 ?
O10 Co1 O8 169.54(9) 1_465 1_565 ?
O10 Co1 N1 81.61(9) 1_465 . ?
O11 Co1 O2 95.56(8) . . ?
O11 Co1 O4 92.32(8) . 1_565 ?
O11 Co1 O8 96.59(8) . 1_565 ?
O11 Co1 O10 90.74(8) . 1_465 ?
O11 Co1 N1 172.20(9) . . ?
N1 Co1 O4 86.14(9) . 1_565 ?
O1 Co2 O3 84.93(8) . 2_655 ?
O1 Co2 O9 83.34(9) . 1_465 ?
O1 Co2 N4 85.32(10) . 1_644 ?
O3 Co2 O9 89.63(8) 2_655 1_465 ?
O11 Co2 O1 165.79(9) 2_665 . ?
O11 Co2 O1 103.35(8) . . ?
O11 Co2 O3 170.93(8) . 2_655 ?
O11 Co2 O3 89.68(8) 2_665 2_655 ?
O11 Co2 O9 83.49(8) 2_665 1_465 ?
O11 Co2 O9 94.95(8) . 1_465 ?
O11 Co2 O11 83.09(8) . 2_665 ?
O11 Co2 N4 107.66(9) 2_665 1_644 ?
O11 Co2 N4 88.98(9) . 1_644 ?
N4 Co2 O3 88.01(9) 1_644 2_655 ?
N4 Co2 O9 168.58(9) 1_644 1_465 ?
C1 O1 Co2 129.38(19) . . ?
C1 O2 Co1 135.45(19) . . ?
C8 O3 Co2 128.36(18) . 2_655 ?
C8 O4 Co1 131.76(19) . 1_545 ?
C4 O5 C9 116.0(2) . . ?
C17 O6 C16 117.4(2) . . ?
C23 O8 Co1 131.4(2) . 1_545 ?
C24 O9 Co2 127.79(18) . 1_645 ?
C24 O10 Co1 137.3(2) . 1_645 ?
Co1 O11 Co2 114.56(9) . . ?
Co1 O11 Co2 123.87(9) . 2_665 ?
Co1 O11 H11 106.7 . . ?
Co2 O11 Co2 96.92(8) . 2_665 ?
Co2 O11 H11 106.7 2_665 . ?
Co2 O11 H11 106.7 . . ?
C25 N1 Co1 123.8(2) . . ?
C25 N1 C26 106.4(3) . . ?
C26 N1 Co1 128.0(2) . . ?
C25 N2 C27 106.5(2) . . ?
C25 N2 C28 126.5(3) . . ?
C27 N2 C28 127.0(3) . . ?
C40 N3 C37 125.7(3) . . ?
C40 N3 C41 105.4(3) . . ?
C41 N3 C37 128.5(3) . . ?
C40 N4 Co2 127.4(2) . 1_466 ?
C40 N4 C42 105.2(3) . . ?
C42 N4 Co2 125.0(2) . 1_466 ?
O1 C1 O2 126.6(3) . . ?
O1 C1 C2 116.1(2) . . ?
O2 C1 C2 117.3(2) . . ?
C3 C2 C1 120.3(2) . . ?
C7 C2 C1 120.2(2) . . ?
C7 C2 C3 119.5(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
O5 C4 C3 124.2(3) . . ?
O5 C4 C5 116.0(3) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C8 119.1(2) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C8 121.2(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
O3 C8 C6 118.0(2) . . ?
O4 C8 O3 125.6(3) . . ?
O4 C8 C6 116.4(2) . . ?
O5 C9 H9A 109.7 . . ?
O5 C9 H9B 109.7 . . ?
O5 C9 C10 110.0(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 C15 118.6(3) . . ?
C15 C10 C9 122.4(3) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C16 122.4(3) . . ?
C14 C15 C10 119.0(3) . . ?
C14 C15 C16 118.6(3) . . ?
O6 C16 C15 108.2(3) . . ?
O6 C16 H16A 110.1 . . ?
O6 C16 H16B 110.1 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O6 C17 C18 115.0(3) . . ?
O6 C17 C22 124.7(3) . . ?
C18 C17 C22 120.2(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 C23 119.6(3) . . ?
C20 C19 C23 121.4(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 C24 121.2(3) . . ?
C22 C21 C24 118.2(3) . . ?
C17 C22 C21 118.8(3) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
O7 C23 O8 125.8(3) . . ?
O7 C23 C19 118.5(3) . . ?
O8 C23 C19 115.7(3) . . ?
O9 C24 C21 118.1(2) . . ?
O10 C24 O9 126.1(3) . . ?
O10 C24 C21 115.7(3) . . ?
N1 C25 N2 111.1(3) . . ?
N1 C25 H25 124.5 . . ?
N2 C25 H25 124.5 . . ?
N1 C26 H26 125.0 . . ?
C27 C26 N1 110.0(3) . . ?
C27 C26 H26 125.0 . . ?
N2 C27 H27 127.0 . . ?
C26 C27 N2 105.9(3) . . ?
C26 C27 H27 127.0 . . ?
C29 C28 N2 119.7(3) . . ?
C29 C28 C33 119.8(3) . . ?
C33 C28 N2 120.5(3) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C34 119.6(3) . . ?
C32 C31 C30 118.3(3) . . ?
C32 C31 C34 122.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C32 119.9(3) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C31 120.6(3) . . ?
C35 C34 C39 117.9(3) . . ?
C39 C34 C31 121.5(3) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 N3 119.5(3) . . ?
C38 C37 N3 120.9(3) . . ?
C38 C37 C36 119.6(3) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
N3 C40 H40 123.6 . . ?
N4 C40 N3 112.8(3) . . ?
N4 C40 H40 123.6 . . ?
N3 C41 H41 126.5 . . ?
C42 C41 N3 107.0(3) . . ?
C42 C41 H41 126.5 . . ?
N4 C42 H42 125.2 . . ?
C41 C42 N4 109.6(3) . . ?
C41 C42 H42 125.2 . . ?
H5A N5 H5B 107.4 . . ?
C43 N5 H5A 108.2 . . ?
C43 N5 H5B 108.2 . . ?
C43 N5 C44 116.3(5) . . ?
C44 N5 H5A 108.2 . . ?
C44 N5 H5B 108.2 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 18.6(5) . . . . ?
Co1 O2 C1 C2 -161.0(2) . . . . ?
Co1 O4 C8 O3 40.2(4) 1_545 . . . ?
Co1 O4 C8 C6 -141.8(2) 1_545 . . . ?
Co1 O8 C23 O7 -26.2(5) 1_545 . . . ?
Co1 O8 C23 C19 153.7(2) 1_545 . . . ?
Co1 O10 C24 O9 -13.9(5) 1_645 . . . ?
Co1 O10 C24 C21 164.1(2) 1_645 . . . ?
Co1 N1 C25 N2 166.2(2) . . . . ?
Co1 N1 C26 C27 -165.4(3) . . . . ?
Co2 O1 C1 O2 -4.2(5) . . . . ?
Co2 O1 C1 C2 175.44(19) . . . . ?
Co2 O3 C8 O4 5.5(4) 2_655 . . . ?
Co2 O3 C8 C6 -172.44(18) 2_655 . . . ?
Co2 O9 C24 O10 -2.9(4) 1_645 . . . ?
Co2 O9 C24 C21 179.13(18) 1_645 . . . ?
Co2 N4 C40 N3 -163.2(2) 1_466 . . . ?
Co2 N4 C42 C41 163.3(4) 1_466 . . . ?
O1 C1 C2 C3 177.6(3) . . . . ?
O1 C1 C2 C7 -4.6(4) . . . . ?
O2 C1 C2 C3 -2.8(4) . . . . ?
O2 C1 C2 C7 175.0(3) . . . . ?
O5 C4 C5 C6 -178.3(3) . . . . ?
O5 C9 C10 C11 -97.0(4) . . . . ?
O5 C9 C10 C15 86.1(4) . . . . ?
O6 C17 C18 C19 179.5(3) . . . . ?
O6 C17 C22 C21 179.9(3) . . . . ?
N1 C26 C27 N2 0.3(4) . . . . ?
N2 C28 C29 C30 -178.9(3) . . . . ?
N2 C28 C33 C32 178.9(3) . . . . ?
N3 C37 C38 C39 -178.0(3) . . . . ?
N3 C41 C42 N4 0.4(6) . . . . ?
C1 C2 C3 C4 175.8(3) . . . . ?
C1 C2 C7 C6 -174.8(3) . . . . ?
C2 C3 C4 O5 -179.2(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C2 C7 C6 3.1(4) . . . . ?
C3 C4 C5 C6 3.4(5) . . . . ?
C4 O5 C9 C10 -171.3(3) . . . . ?
C4 C5 C6 C7 -2.4(5) . . . . ?
C4 C5 C6 C8 178.4(3) . . . . ?
C5 C6 C7 C2 -0.8(4) . . . . ?
C5 C6 C8 O3 -161.5(3) . . . . ?
C5 C6 C8 O4 20.4(4) . . . . ?
C7 C2 C3 C4 -2.1(4) . . . . ?
C7 C6 C8 O3 19.3(4) . . . . ?
C7 C6 C8 O4 -158.9(3) . . . . ?
C8 C6 C7 C2 178.4(3) . . . . ?
C9 O5 C4 C3 -23.0(4) . . . . ?
C9 O5 C4 C5 158.8(3) . . . . ?
C9 C10 C11 C12 -176.3(3) . . . . ?
C9 C10 C15 C14 176.3(3) . . . . ?
C9 C10 C15 C16 -2.3(5) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C10 C15 C16 O6 -71.5(4) . . . . ?
C11 C10 C15 C14 -0.6(5) . . . . ?
C11 C10 C15 C16 -179.2(3) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C13 C14 C15 C16 178.6(3) . . . . ?
C14 C15 C16 O6 109.9(4) . . . . ?
C15 C10 C11 C12 0.7(5) . . . . ?
C16 O6 C17 C18 -164.5(3) . . . . ?
C16 O6 C17 C22 17.9(5) . . . . ?
C17 O6 C16 C15 168.5(3) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C17 C18 C19 C23 178.9(3) . . . . ?
C18 C17 C22 C21 2.4(5) . . . . ?
C18 C19 C20 C21 3.5(5) . . . . ?
C18 C19 C23 O7 160.9(3) . . . . ?
C18 C19 C23 O8 -19.0(4) . . . . ?
C19 C20 C21 C22 -3.9(5) . . . . ?
C19 C20 C21 C24 172.7(3) . . . . ?
C20 C19 C23 O7 -20.1(5) . . . . ?
C20 C19 C23 O8 160.0(3) . . . . ?
C20 C21 C22 C17 1.0(5) . . . . ?
C20 C21 C24 O9 -4.8(4) . . . . ?
C20 C21 C24 O10 177.0(3) . . . . ?
C22 C17 C18 C19 -2.8(5) . . . . ?
C22 C21 C24 O9 171.9(3) . . . . ?
C22 C21 C24 O10 -6.3(4) . . . . ?
C23 C19 C20 C21 -175.6(3) . . . . ?
C24 C21 C22 C17 -175.7(3) . . . . ?
C25 N1 C26 C27 -0.5(4) . . . . ?
C25 N2 C27 C26 -0.1(4) . . . . ?
C25 N2 C28 C29 -147.7(3) . . . . ?
C25 N2 C28 C33 32.6(5) . . . . ?
C26 N1 C25 N2 0.5(4) . . . . ?
C27 N2 C25 N1 -0.3(4) . . . . ?
C27 N2 C28 C29 32.8(5) . . . . ?
C27 N2 C28 C33 -146.9(4) . . . . ?
C28 N2 C25 N1 -179.9(3) . . . . ?
C28 N2 C27 C26 179.5(3) . . . . ?
C28 C29 C30 C31 0.8(5) . . . . ?
C29 C28 C33 C32 -0.9(5) . . . . ?
C29 C30 C31 C32 -2.3(5) . . . . ?
C29 C30 C31 C34 177.7(3) . . . . ?
C30 C31 C32 C33 2.3(5) . . . . ?
C30 C31 C34 C35 30.2(5) . . . . ?
C30 C31 C34 C39 -149.0(3) . . . . ?
C31 C32 C33 C28 -0.7(5) . . . . ?
C31 C34 C35 C36 179.6(3) . . . . ?
C31 C34 C39 C38 -179.7(3) . . . . ?
C32 C31 C34 C35 -149.7(3) . . . . ?
C32 C31 C34 C39 31.0(5) . . . . ?
C33 C28 C29 C30 0.8(5) . . . . ?
C34 C31 C32 C33 -177.8(3) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C34 C39 C38 1.1(5) . . . . ?
C35 C36 C37 N3 177.9(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 N3 C40 N4 173.3(3) . . . . ?
C37 N3 C41 C42 -173.1(4) . . . . ?
C37 C38 C39 C34 -0.6(5) . . . . ?
C39 C34 C35 C36 -1.1(5) . . . . ?
C40 N3 C37 C36 -157.7(3) . . . . ?
C40 N3 C37 C38 20.4(5) . . . . ?
C40 N3 C41 C42 -0.5(6) . . . . ?
C40 N4 C42 C41 -0.2(5) . . . . ?
C41 N3 C37 C36 13.5(6) . . . . ?
C41 N3 C37 C38 -168.4(4) . . . . ?
C41 N3 C40 N4 0.4(5) . . . . ?
C42 N4 C40 N3 -0.2(4) . . . . ?

_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 1.883
_oxdiff_exptl_absorpt_empirical_full_min 0.611
