# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CSMCRI28
_audit_block_doi                 10.5517/ccdc.csd.cc2f68jg
_database_code_depnum_ccdc_archive 'CCDC 2240355'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3CC00657C 2023
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2023-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C24 H16 Co N4 O5'
_chemical_formula_sum            'C24 H16 Co N4 O5'
_chemical_formula_weight         499.35
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.081(4)
_cell_length_b                   11.007(6)
_cell_length_c                   14.835(7)
_cell_angle_alpha                70.42(2)
_cell_angle_beta                 84.50(2)
_cell_angle_gamma                82.93(2)
_cell_volume                     1384.1(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    94181
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      30.73
_cell_measurement_theta_min      1.97
_exptl_absorpt_coefficient_mu    0.656
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.9215.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.1980
_exptl_crystal_F_000             510.9408
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            94181
_diffrn_reflns_theta_full        30.7317
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         1.97
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9949
_diffrn_measured_fraction_theta_max 0.9949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6644
_reflns_number_total             8570
_reflns_threshold_expression     I>=2u(I)
_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)'
_refine_diff_density_max         1.1121
_refine_diff_density_min         -0.5310
_refine_diff_density_rms         0.1008
_refine_ls_d_res_high            0.6954
_refine_ls_d_res_low             10.3215
_refine_ls_goodness_of_fit_ref   1.0969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.0969
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+0.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1520
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
;
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 0.15717(3) 1.01034(2) 0.090412(17) 0.02472(9) Uani 1.000000 .
O1 O -0.22623(15) 0.91601(14) 0.05042(9) 0.0312(3) Uani 1.000000 .
O2 O -0.17424(18) 1.02678(16) 0.75535(11) 0.0381(3) Uani 1.000000 .
O3 O -0.00949(15) 0.89713(14) 0.11392(11) 0.0338(3) Uani 1.000000 .
O4 O -0.31211(18) 0.89235(17) 0.86239(11) 0.0404(4) Uani 1.000000 .
N1 N 0.30375(18) 0.83678(16) 0.09807(12) 0.0291(3) Uani 1.000000 .
N2 N 0.5847(2) 0.49211(18) 0.12847(16) 0.0448(5) Uani 1.000000 .
N3 N 0.6745(2) 0.49450(19) 0.06095(16) 0.0464(5) Uani 1.000000 .
N4 N 0.99490(19) 0.17672(16) 0.08490(13) 0.0324(4) Uani 1.000000 .
O5 O -0.4371(2) 0.7652(2) 0.49010(11) 0.0506(5) Uani 1.000000 .
C1 C 0.4145(2) 0.83247(19) 0.03223(15) 0.0313(4) Uani 1.000000 .
H1 H 0.4280(2) 0.90746(19) -0.01930(15) 0.0376(5) Uiso 1.000000 R
C2 C 0.5096(2) 0.7226(2) 0.03676(16) 0.0349(4) Uani 1.000000 .
H2 H 0.5854(2) 0.7239(2) -0.01031(16) 0.0419(5) Uiso 1.000000 R
C3 C 0.4892(2) 0.6108(2) 0.11315(17) 0.0363(5) Uani 1.000000 .
C4 C 0.7776(2) 0.3814(2) 0.07427(17) 0.0372(5) Uani 1.000000 .
C5 C 0.7797(3) 0.2708(2) 0.15332(18) 0.0442(6) Uani 1.000000 .
H5 H 0.7092(3) 0.2636(2) 0.20416(18) 0.0530(7) Uiso 1.000000 R
C6 C 0.8889(3) 0.1707(2) 0.15537(17) 0.0407(5) Uani 1.000000 .
H6 H 0.8890(3) 0.0956(2) 0.20824(17) 0.0488(6) Uiso 1.000000 R
C7 C 0.9918(3) 0.2847(2) 0.00949(17) 0.0384(5) Uani 1.000000 .
H7 H 1.0650(3) 0.2906(2) -0.03973(17) 0.0460(6) Uiso 1.000000 R
C8 C 0.8849(3) 0.3888(2) 0.00070(17) 0.0408(5) Uani 1.000000 .
H8 H 0.8855(3) 0.4621(2) -0.05364(17) 0.0489(6) Uiso 1.000000 R
C9 C 0.3741(3) 0.6136(2) 0.18107(19) 0.0509(7) Uani 1.000000 .
H9 H 0.3570(3) 0.5397(2) 0.23285(19) 0.0611(8) Uiso 1.000000 R
C10 C 0.2852(3) 0.7281(2) 0.17046(18) 0.0452(6) Uani 1.000000 .
H10 H 0.2083(3) 0.7293(2) 0.21641(18) 0.0543(7) Uiso 1.000000 R
C11 C -0.1469(2) 0.89141(17) 0.12062(13) 0.0258(3) Uani 1.000000 .
C12 C -0.2228(2) 0.85065(19) 0.21899(13) 0.0289(4) Uani 1.000000 .
C13 C -0.1384(2) 0.8187(2) 0.29875(15) 0.0380(5) Uani 1.000000 .
H13 H -0.0354(2) 0.8170(2) 0.29090(15) 0.0456(6) Uiso 1.000000 R
C14 C -0.2078(3) 0.7893(3) 0.38977(16) 0.0452(5) Uani 1.000000 .
H14 H -0.1516(3) 0.7673(3) 0.44319(16) 0.0543(7) Uiso 1.000000 R
C15 C -0.3616(3) 0.7930(2) 0.40067(15) 0.0377(5) Uani 1.000000 .
C16 C -0.3916(3) 0.8131(2) 0.55714(15) 0.0377(5) Uani 1.000000 .
C17 C -0.3213(3) 0.9258(2) 0.53237(15) 0.0461(6) Uani 1.000000 .
H17 H -0.3019(3) 0.9732(2) 0.46831(15) 0.0553(7) Uiso 1.000000 R
C18 C -0.2806(3) 0.9667(2) 0.60405(16) 0.0415(5) Uani 1.000000 .
H18 H -0.2308(3) 1.0407(2) 0.58797(16) 0.0498(6) Uiso 1.000000 R
C19 C -0.3131(2) 0.8983(2) 0.70018(14) 0.0334(4) Uani 1.000000 .
C20 C -0.2644(2) 0.9424(2) 0.77675(14) 0.0324(4) Uani 1.000000 .
C21 C -0.3888(3) 0.7889(2) 0.72351(15) 0.0384(5) Uani 1.000000 .
H21 H -0.4136(3) 0.7442(2) 0.78738(15) 0.0461(6) Uiso 1.000000 R
C22 C -0.4277(3) 0.7459(2) 0.65208(16) 0.0401(5) Uani 1.000000 .
H22 H -0.4778(3) 0.6721(2) 0.66796(16) 0.0481(6) Uiso 1.000000 R
C23 C -0.4463(2) 0.8191(2) 0.32298(15) 0.0380(5) Uani 1.000000 .
H23 H -0.5488(2) 0.8171(2) 0.33132(15) 0.0456(6) Uiso 1.000000 R
C24 C -0.3758(2) 0.8487(2) 0.23179(15) 0.0349(4) Uani 1.000000 .
H24 H -0.4321(2) 0.8675(2) 0.17876(15) 0.0419(5) 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 O1 2.0382(16) 2_575 ?
Co1 O2 2.2028(19) 2_576 ?
Co1 O3 2.0092(17) . ?
Co1 O4 2.1631(18) 2_576 ?
Co1 N1 2.1661(18) . ?
Co1 N4 2.1887(18) 1_465 ?
Co1 C20 2.507(2) 2_576 ?
O1 C11 1.259(2) . ?
O2 C20 1.255(3) . ?
O3 C11 1.250(2) . ?
O4 C20 1.261(3) . ?
N1 C1 1.341(2) . ?
N1 C10 1.329(3) . ?
N2 N3 1.225(3) . ?
N2 C3 1.439(3) . ?
N3 C4 1.432(3) . ?
N4 C6 1.342(3) . ?
N4 C7 1.331(3) . ?
O5 C15 1.389(3) . ?
O5 C16 1.386(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C3 C9 1.386(3) . ?
C4 C5 1.378(3) . ?
C4 C8 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.387(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.500(3) . ?
C12 C13 1.393(3) . ?
C12 C24 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 C23 1.377(3) . ?
C16 C17 1.387(3) . ?
C16 C22 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(3) . ?
C19 C20 1.496(3) . ?
C19 C21 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.391(3) . ?
C24 H24 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
O2 Co1 O1 153.46(6) 2_576 2_575 ?
O3 Co1 O1 113.67(6) . 2_575 ?
O3 Co1 O2 92.65(6) . 2_576 ?
O4 Co1 O1 93.75(6) 2_576 2_575 ?
O4 Co1 O2 60.09(6) 2_576 2_576 ?
O4 Co1 O3 152.55(6) 2_576 . ?
N1 Co1 O1 88.15(6) . 2_575 ?
N1 Co1 O2 90.52(6) . 2_576 ?
N1 Co1 O3 85.86(6) . . ?
N1 Co1 O4 96.76(7) . 2_576 ?
N4 Co1 O1 93.71(6) 1_465 2_575 ?
N4 Co1 O2 89.57(6) 1_465 2_576 ?
N4 Co1 O3 89.79(6) 1_465 . ?
N4 Co1 O4 87.05(7) 1_465 2_576 ?
N4 Co1 N1 175.65(6) 1_465 . ?
C20 Co1 O1 123.95(7) 2_576 2_575 ?
C20 Co1 O2 30.03(6) 2_576 2_576 ?
C20 Co1 O3 122.38(7) 2_576 . ?
C20 Co1 O4 30.20(6) 2_576 2_576 ?
C20 Co1 N1 96.32(6) 2_576 . ?
C20 Co1 N4 85.92(7) 2_576 1_465 ?
C11 O1 Co1 125.83(13) . 2_575 ?
C20 O2 Co1 88.51(12) . 2_576 ?
C11 O3 Co1 146.73(13) . . ?
C20 O4 Co1 90.15(13) . 2_576 ?
C1 N1 Co1 123.04(13) . . ?
C10 N1 Co1 119.76(13) . . ?
C10 N1 C1 117.20(17) . . ?
C3 N2 N3 113.11(19) . . ?
C4 N3 N2 115.5(2) . . ?
C6 N4 Co1 120.96(14) . 1_645 ?
C7 N4 Co1 121.59(14) . 1_645 ?
C7 N4 C6 117.34(17) . . ?
C16 O5 C15 119.06(18) . . ?
H1 C1 N1 118.20(11) . . ?
C2 C1 N1 123.59(19) . . ?
C2 C1 H1 118.20(12) . . ?
H2 C2 C1 120.86(12) . . ?
C3 C2 C1 118.28(18) . . ?
C3 C2 H2 120.86(11) . . ?
C2 C3 N2 123.66(19) . . ?
C9 C3 N2 117.62(19) . . ?
C9 C3 C2 118.68(18) . . ?
C5 C4 N3 125.9(2) . . ?
C8 C4 N3 115.0(2) . . ?
C8 C4 C5 119.00(18) . . ?
H5 C5 C4 120.74(12) . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 H5 120.74(14) . . ?
C5 C6 N4 123.3(2) . . ?
H6 C6 N4 118.36(11) . . ?
H6 C6 C5 118.36(14) . . ?
H7 C7 N4 118.38(11) . . ?
C8 C7 N4 123.2(2) . . ?
C8 C7 H7 118.38(13) . . ?
C7 C8 C4 118.6(2) . . ?
H8 C8 C4 120.70(12) . . ?
H8 C8 C7 120.70(13) . . ?
H9 C9 C3 120.62(12) . . ?
C10 C9 C3 118.8(2) . . ?
C10 C9 H9 120.62(14) . . ?
C9 C10 N1 123.5(2) . . ?
H10 C10 N1 118.26(11) . . ?
H10 C10 C9 118.26(14) . . ?
O3 C11 O1 124.51(17) . . ?
C12 C11 O1 117.46(16) . . ?
C12 C11 O3 118.03(17) . . ?
C13 C12 C11 119.31(17) . . ?
C24 C12 C11 121.21(17) . . ?
C24 C12 C13 119.44(18) . . ?
H13 C13 C12 119.98(12) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 119.98(13) . . ?
H14 C14 C13 120.23(13) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.23(13) . . ?
C14 C15 O5 122.0(2) . . ?
C23 C15 O5 116.8(2) . . ?
C23 C15 C14 121.1(2) . . ?
C17 C16 O5 123.12(19) . . ?
C22 C16 O5 116.1(2) . . ?
C22 C16 C17 120.7(2) . . ?
H17 C17 C16 120.41(12) . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.41(14) . . ?
H18 C18 C17 119.61(14) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.61(13) . . ?
C20 C19 C18 119.9(2) . . ?
C21 C19 C18 119.2(2) . . ?
C21 C19 C20 120.84(18) . . ?
O2 C20 Co1 61.46(11) . 2_576 ?
O4 C20 Co1 59.65(11) . 2_576 ?
O4 C20 O2 120.69(19) . . ?
C19 C20 Co1 172.19(15) . 2_576 ?
C19 C20 O2 119.66(18) . . ?
C19 C20 O4 119.63(19) . . ?
H21 C21 C19 119.85(12) . . ?
C22 C21 C19 120.31(19) . . ?
C22 C21 H21 119.85(13) . . ?
C21 C22 C16 119.7(2) . . ?
H22 C22 C16 120.13(14) . . ?
H22 C22 C21 120.13(13) . . ?
H23 C23 C15 120.55(13) . . ?
C24 C23 C15 118.9(2) . . ?
C24 C23 H23 120.55(13) . . ?
C23 C24 C12 120.83(19) . . ?
H24 C24 C12 119.59(11) . . ?
H24 C24 C23 119.59(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.456 -0.363 0.500 441.7 137.7 ?


_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_CSMCRI-21
_audit_block_doi                 10.5517/ccdc.csd.cc2dlhs9
_database_code_depnum_ccdc_archive 'CCDC 2222321'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3CC00657C 2023
_audit_update_record             
;
2023-06-12 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_audit_creation_date             2023-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '1.5(C62 H40 Co2 N10 O12)'
_chemical_formula_sum            'C93 H60 Co3 N15 O18'
_chemical_formula_weight         1852.40
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   13.3607(9)
_cell_length_b                   14.7831(9)
_cell_length_c                   25.4340(18)
_cell_angle_alpha                97.603(2)
_cell_angle_beta                 97.392(2)
_cell_angle_gamma                100.151(2)
_cell_volume                     4841.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24065
_cell_measurement_temperature    302.15
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    0.579
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.2705
_exptl_crystal_description       block
_exptl_crystal_F_000             1899.0038
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            137213
_diffrn_reflns_theta_full        28.3694
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.29
_diffrn_ambient_temperature      302.15
_diffrn_measured_fraction_theta_full 0.9924
_diffrn_measured_fraction_theta_max 0.9924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                13488
_reflns_number_total             24065
_reflns_threshold_expression     I>=2u(I)
_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)'
_refine_diff_density_max         2.6288
_refine_diff_density_min         -0.9002
_refine_diff_density_rms         0.1178
_refine_ls_d_res_high            0.7479
_refine_ls_d_res_low             8.8950
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         24065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.0806
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+1.3293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.2009
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01C(H01C), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01T(H01T),
 C01V(H01V), C01Z(H01Z), C02B(H02B), C02C(H02C), C02E(H02E), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02N(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02U(H02U), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C03C(H03C), C03E(H03E), C03F(H03F),
 C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L),
 C012(H012), C014(H014), C017(H017), C018(H018), C021(H021), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C030(H030), C032(H032),
 C034(H034), C035(H035), C036(H036), C037(H037), C038(H038), C039(H039)
;
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 0.13995(3) 0.34768(3) 0.339258(18) 0.03073(12) Uani 1.000000 .
Co2 Co 0.21554(3) 0.54785(3) 0.242041(17) 0.02806(12) Uani 1.000000 .
O1 O 0.16669(18) 0.47927(15) 0.38010(10) 0.0423(6) Uani 1.000000 .
O2 O 0.24234(18) 0.55598(15) 0.32193(9) 0.0392(6) Uani 1.000000 .
O3 O 0.2461(3) 0.9009(2) 0.74412(11) 0.0727(9) Uani 1.000000 .
Co3 Co 0.53992(3) -0.40044(2) -0.048037(16) 0.02284(11) Uani 1.000000 .
O4 O 0.1241(3) 0.9798(3) 0.73258(13) 0.1008(13) Uani 1.000000 .
O5 O 0.1627(2) 1.29059(17) 0.41284(11) 0.0534(7) Uani 1.000000 .
O6 O 0.1174(2) 1.19850(17) 0.33581(11) 0.0495(7) Uani 1.000000 .
O7 O 0.10574(17) 0.33817(15) 0.25880(9) 0.0359(5) Uani 1.000000 .
O8 O 0.19453(16) 0.41470(14) 0.20459(9) 0.0339(5) Uani 1.000000 .
O9 O 0.23615(18) -0.30150(15) 0.24482(10) 0.0408(6) Uani 1.000000 .
O10 O 0.18981(19) -0.39491(15) 0.16844(10) 0.0428(6) Uani 1.000000 .
O11 O 0.2380(3) -0.0905(2) -0.15357(12) 0.0809(10) Uani 1.000000 .
O12 O 0.1436(2) 0.0173(2) -0.16267(12) 0.0689(9) Uani 1.000000 .
O13 O 0.43800(18) 0.24844(14) 0.04357(9) 0.0375(5) Uani 1.000000 .
O14 O 0.48162(19) 0.34151(14) 0.12018(9) 0.0393(6) Uani 1.000000 .
O15 O 0.4449(3) 0.0348(3) 0.44473(12) 0.0836(10) Uani 1.000000 .
O16 O 0.5489(3) -0.0644(3) 0.45188(12) 0.0833(10) Uani 1.000000 .
O17 O 0.47831(16) -0.46705(13) 0.08674(9) 0.0307(5) Uani 1.000000 .
O18 O 0.56452(16) -0.38963(14) 0.03193(8) 0.0306(5) Uani 1.000000 .
C00W C 0.1484(2) 0.2518(2) 0.18237(13) 0.0287(7) Uani 1.000000 .
N2 N -0.0212(2) 0.34741(19) 0.34345(12) 0.0386(7) Uani 1.000000 .
N3 N -0.3269(3) 0.3717(3) 0.35478(16) 0.0610(9) Uani 1.000000 .
N4 N -0.3919(3) 0.3245(2) 0.31939(15) 0.0589(9) Uani 1.000000 .
N5 N -0.6981(2) 0.34762(19) 0.33307(12) 0.0377(7) Uani 1.000000 .
N6 N 0.1615(2) -0.00257(17) 0.08910(11) 0.0387(7) Uani 1.000000 .
N7 N 0.37984(19) 0.55423(17) 0.24544(10) 0.0303(6) Uani 1.000000 .
N8 N 0.7003(2) 0.5715(2) 0.26474(14) 0.0532(9) Uani 1.000000 .
N9 N 0.7315(2) 0.5127(2) 0.23727(15) 0.0606(10) Uani 1.000000 .
N10 N 1.0506(2) 0.53933(19) 0.24266(11) 0.0351(6) Uani 1.000000 .
N11 N 0.5092(2) -0.04877(17) 0.20032(10) 0.0358(7) Uani 1.000000 .
N12 N 0.70463(18) -0.39181(17) -0.04266(10) 0.0279(6) Uani 1.000000 .
N13 N 1.0267(2) -0.3650(2) -0.02301(13) 0.0477(8) Uani 1.000000 .
N14 N 1.0574(2) -0.4278(2) -0.04790(14) 0.0524(9) Uani 1.000000 .
N15 N 1.37571(19) -0.40642(18) -0.04680(11) 0.0316(6) Uani 1.000000 .
N19 N 0.1956(3) 0.8993(2) 0.49023(12) 0.0573(10) Uani 1.000000 .
C00P C 0.1497(2) 0.3408(2) 0.21828(13) 0.0266(7) Uani 1.000000 .
C00Q C 0.5210(2) -0.39282(19) 0.07264(12) 0.0232(6) Uani 1.000000 .
C00S C 0.4650(2) 0.2612(2) 0.09344(14) 0.0316(7) Uani 1.000000 .
C00V C 0.5160(2) -0.1346(2) 0.17017(12) 0.0302(7) Uani 1.000000 .
C00X C 0.5216(2) -0.30303(19) 0.10762(12) 0.0261(6) Uani 1.000000 .
C01A C 0.2306(3) -0.1432(2) 0.19400(14) 0.0371(8) Uani 1.000000 .
H01A H 0.2622(3) -0.1334(2) 0.22960(14) 0.0445(9) Uiso 1.000000 R
C01B C 0.2073(2) -0.3144(2) 0.19482(15) 0.0347(8) Uani 1.000000 .
C01C C 0.4413(3) 0.0907(2) 0.09486(14) 0.0363(8) Uani 1.000000 .
H01C H 0.4105(3) 0.0808(2) 0.05912(14) 0.0436(9) Uiso 1.000000 R
C01D C 0.1551(3) 0.0832(2) 0.11984(13) 0.0343(8) Uani 1.000000 .
C01E C 1.1673(3) -0.4164(3) -0.04385(15) 0.0408(8) Uani 1.000000 .
C01F C 0.9824(3) 0.4787(3) 0.20652(15) 0.0448(9) Uani 1.000000 .
H01F H 1.0067(3) 0.4419(3) 0.18043(15) 0.0537(11) Uiso 1.000000 R
C01G C 0.4640(3) -0.2179(2) 0.18132(13) 0.0331(7) Uani 1.000000 .
H01G H 0.4266(3) -0.2177(2) 0.20972(13) 0.0397(9) Uiso 1.000000 R
C01H C 0.5726(3) -0.1364(2) 0.12777(13) 0.0369(8) Uani 1.000000 .
H01H H 0.6093(3) -0.0812(2) 0.12038(13) 0.0443(9) Uiso 1.000000 R
C01I C 0.0921(3) 0.1676(2) 0.19188(14) 0.0366(8) Uani 1.000000 .
H01I H 0.0530(3) 0.1675(2) 0.21958(14) 0.0439(9) Uiso 1.000000 R
C01J C 0.2062(3) 0.6427(2) 0.39924(13) 0.0367(8) Uani 1.000000 .
C01K C 0.7472(2) -0.4529(2) -0.07176(13) 0.0326(7) Uani 1.000000 .
H01K H 0.7038(2) -0.5005(2) -0.09613(13) 0.0391(9) Uiso 1.000000 R
C01L C 0.2214(3) -0.0681(2) 0.16813(14) 0.0400(8) Uani 1.000000 .
H01L H 0.2493(3) -0.0082(2) 0.18614(14) 0.0480(10) Uiso 1.000000 R
C01M C 0.2112(3) 0.1662(2) 0.11016(13) 0.0354(8) Uani 1.000000 .
H01M H 0.2517(3) 0.1660(2) 0.08304(13) 0.0425(9) Uiso 1.000000 R
C01N C 1.3051(2) -0.4763(2) -0.07529(15) 0.0403(8) Uani 1.000000 .
H01N H 1.3272(2) -0.5223(2) -0.09693(15) 0.0483(10) Uiso 1.000000 R
C01O C 0.0949(3) 0.0843(2) 0.15991(14) 0.0390(8) Uani 1.000000 .
H01O H 0.0557(3) 0.0289(2) 0.16565(14) 0.0468(10) Uiso 1.000000 R
C01P C 0.2049(2) 0.5528(2) 0.36431(14) 0.0333(7) Uani 1.000000 .
C01Q C 0.5044(3) -0.0427(2) 0.25622(13) 0.0379(8) Uani 1.000000 .
C01R C 0.4989(3) 0.0286(2) 0.17366(13) 0.0326(7) Uani 1.000000 .
C01S C 0.9168(2) -0.3789(2) -0.03074(14) 0.0378(8) Uani 1.000000 .
C01T C 0.4496(3) 0.0148(2) 0.12105(13) 0.0389(8) Uani 1.000000 .
H01T H 0.4220(3) -0.0452(2) 0.10321(13) 0.0467(10) Uiso 1.000000 R
C01V C 0.1438(3) -0.2460(2) 0.11496(14) 0.0385(8) Uani 1.000000 .
H01V H 0.1189(3) -0.3061(2) 0.09652(14) 0.0462(10) Uiso 1.000000 R
C01X C 0.5908(3) 0.5614(2) 0.25706(15) 0.0409(8) Uani 1.000000 .
C01Y C 0.1584(3) 1.1289(2) 0.41273(16) 0.0462(9) Uani 1.000000 .
C01Z C 0.2565(3) 0.8093(2) 0.41771(15) 0.0493(10) Uani 1.000000 .
H01Z H 0.2940(3) 0.8638(2) 0.40991(15) 0.0592(12) Uiso 1.000000 R
C02B C 0.8521(2) -0.4487(2) -0.06746(15) 0.0385(8) Uani 1.000000 .
H02B H 0.8786(2) -0.4919(2) -0.08881(15) 0.0462(10) Uiso 1.000000 R
C02C C -0.5737(3) 0.2714(3) 0.29690(16) 0.0535(10) Uani 1.000000 .
H02C H -0.5602(3) 0.2220(3) 0.27407(16) 0.0642(12) Uiso 1.000000 R
C02D C -0.4951(3) 0.3381(3) 0.32605(17) 0.0485(10) Uani 1.000000 .
C02E C 0.1311(3) -0.1701(2) 0.08950(14) 0.0381(8) Uani 1.000000 .
H02E H 0.0953(3) -0.1795(2) 0.05473(14) 0.0458(10) Uiso 1.000000 R
C02G C -0.0942(3) 0.3151(3) 0.30188(16) 0.0474(9) Uani 1.000000 .
H02G H -0.0761(3) 0.2877(3) 0.27035(16) 0.0569(11) Uiso 1.000000 R
C02H C 0.2551(3) 0.7255(2) 0.38656(14) 0.0436(9) Uani 1.000000 .
H02H H 0.2877(3) 0.7246(2) 0.35638(14) 0.0523(11) Uiso 1.000000 R
C02I C 0.5242(3) 0.4917(2) 0.22161(14) 0.0400(8) Uani 1.000000 .
H02I H 0.5488(3) 0.4461(2) 0.20108(14) 0.0480(10) Uiso 1.000000 R
C02J C 0.4372(3) 0.0162(3) 0.33481(15) 0.0492(10) Uani 1.000000 .
H02J H 0.3949(3) 0.0519(3) 0.35047(15) 0.0590(11) Uiso 1.000000 R
C02K C 1.0138(3) 0.5913(3) 0.27900(16) 0.0505(10) Uani 1.000000 .
H02K H 1.0608(3) 0.6336(3) 0.30489(16) 0.0606(12) Uiso 1.000000 R
C02L C 0.8411(3) 0.5237(3) 0.24229(16) 0.0461(9) Uani 1.000000 .
C02M C 0.1892(3) 0.9236(3) 0.65580(15) 0.0496(10) Uani 1.000000 .
C02N C 0.5640(3) -0.0895(2) 0.28816(15) 0.0473(9) Uani 1.000000 .
H02N H 0.6072(3) -0.1248(2) 0.27290(15) 0.0568(11) Uiso 1.000000 R
C02O C 0.4457(3) 0.6220(2) 0.27990(15) 0.0423(9) Uani 1.000000 .
H02O H 0.4192(3) 0.6666(2) 0.30015(15) 0.0508(10) Uiso 1.000000 R
C02P C 0.8778(3) 0.4671(3) 0.20536(17) 0.0517(10) Uani 1.000000 .
H02P H 0.8330(3) 0.4218(3) 0.18011(17) 0.0621(12) Uiso 1.000000 R
C02Q C 0.8732(3) -0.3162(3) -0.00043(15) 0.0468(9) Uani 1.000000 .
H02Q H 0.9147(3) -0.2684(3) 0.02463(15) 0.0562(11) Uiso 1.000000 R
C02R C 0.2593(3) 0.8789(3) 0.63339(15) 0.0514(10) Uani 1.000000 .
H02R H 0.3055(3) 0.8543(3) 0.65511(15) 0.0617(12) Uiso 1.000000 R
C02S C 0.1895(3) 0.9345(3) 0.71448(17) 0.0539(10) Uani 1.000000 .
C02T C 0.1843(3) -0.0214(3) -0.07644(15) 0.0483(9) Uani 1.000000 .
C02U C 0.2381(3) -0.0717(3) -0.04457(16) 0.0535(10) Uani 1.000000 .
H02U H 0.2788(3) -0.1099(3) -0.05962(16) 0.0642(12) Uiso 1.000000 R
C02V C 0.4408(3) 0.0095(2) 0.28050(14) 0.0431(9) Uani 1.000000 .
H02V H 0.3999(3) 0.0405(2) 0.25971(14) 0.0517(10) Uiso 1.000000 R
C02W C 0.1998(3) 1.1410(3) 0.46624(16) 0.0579(11) Uani 1.000000 .
H02W H 0.2190(3) 1.2009(3) 0.48573(16) 0.0695(14) Uiso 1.000000 R
C02X C 0.5509(3) 0.6284(3) 0.28658(16) 0.0504(10) Uani 1.000000 .
H02X H 0.5943(3) 0.6768(3) 0.31047(16) 0.0605(12) Uiso 1.000000 R
C02Y C 1.2013(3) -0.4845(2) -0.07455(15) 0.0448(9) Uani 1.000000 .
H02Y H 1.1549(3) -0.5355(2) -0.09460(15) 0.0537(11) Uiso 1.000000 R
C02Z C 0.1203(3) 0.0439(3) 0.00111(15) 0.0495(10) Uani 1.000000 .
H02Z H 0.0811(3) 0.0837(3) 0.01612(15) 0.0594(12) Uiso 1.000000 R
C03A C 0.1817(3) 0.9755(2) 0.46361(15) 0.0482(10) Uani 1.000000 .
C03B C 0.4970(3) -0.0186(3) 0.42460(16) 0.0539(10) Uani 1.000000 .
C03C C 0.1541(4) 0.7301(3) 0.47393(16) 0.0623(13) Uani 1.000000 .
H03C H 0.1199(4) 0.7309(3) 0.50355(16) 0.0747(15) Uiso 1.000000 R
C03D C -0.2234(3) 0.3609(3) 0.34889(17) 0.0495(10) Uani 1.000000 .
C03E C 0.1394(3) 0.9627(3) 0.40971(16) 0.0549(11) Uani 1.000000 .
H03E H 0.1172(3) 0.9029(3) 0.39046(16) 0.0659(13) Uiso 1.000000 R
C03F C -0.1960(3) 0.3199(3) 0.30268(18) 0.0538(10) Uani 1.000000 .
H03F H -0.2452(3) 0.2958(3) 0.27248(18) 0.0646(12) Uiso 1.000000 R
C03G C 0.2614(4) 0.8705(3) 0.57871(17) 0.0594(11) Uani 1.000000 .
H03G H 0.3099(4) 0.8414(3) 0.56387(17) 0.0713(14) Uiso 1.000000 R
C03H C -0.0495(3) 0.3854(3) 0.38819(19) 0.0665(13) Uani 1.000000 .
H03H H 0.0013(3) 0.4084(3) 0.41789(19) 0.0798(15) Uiso 1.000000 R
C03I C -0.5180(3) 0.4117(3) 0.35719(18) 0.0590(12) Uani 1.000000 .
H03I H -0.4660(3) 0.4595(3) 0.37616(18) 0.0708(14) Uiso 1.000000 R
C03J C -0.1485(3) 0.3927(3) 0.39323(19) 0.0696(13) Uani 1.000000 .
H03J H -0.1649(3) 0.4184(3) 0.42565(19) 0.0835(16) Uiso 1.000000 R
C03K C 0.1201(4) 0.9581(3) 0.62350(18) 0.0712(13) Uani 1.000000 .
H03K H 0.0726(4) 0.9884(3) 0.63850(18) 0.0854(16) Uiso 1.000000 R
C03L C 0.1203(4) 0.9483(3) 0.56865(18) 0.0721(13) Uani 1.000000 .
H03L H 0.0720(4) 0.9708(3) 0.54690(18) 0.0865(16) Uiso 1.000000 R
C011 C 0.1718(3) -0.0804(2) 0.11609(13) 0.0346(8) Uani 1.000000 .
C012 C 0.2063(3) 0.2491(2) 0.14118(13) 0.0353(8) Uani 1.000000 .
H012 H 0.2431(3) 0.3046(2) 0.13408(13) 0.0423(9) Uiso 1.000000 R
C013 C 0.4786(2) 0.1806(2) 0.12148(13) 0.0309(7) Uani 1.000000 .
C014 C 0.5741(2) -0.2197(2) 0.09685(13) 0.0330(7) Uani 1.000000 .
H014 H 0.6111(2) -0.2202(2) 0.06825(13) 0.0396(9) Uiso 1.000000 R
C016 C 0.1931(3) -0.2329(2) 0.16746(13) 0.0339(7) Uani 1.000000 .
C017 C 0.5266(3) 0.1937(2) 0.17395(13) 0.0338(7) Uani 1.000000 .
H017 H 0.5516(3) 0.2539(2) 0.19221(13) 0.0405(9) Uiso 1.000000 R
C018 C 0.4675(2) -0.3011(2) 0.15053(13) 0.0311(7) Uani 1.000000 .
H018 H 0.4330(2) -0.3566(2) 0.15868(13) 0.0373(9) Uiso 1.000000 R
C020 C 0.4972(3) -0.0309(3) 0.36613(14) 0.0452(9) Uani 1.000000 .
C021 C 1.3420(3) -0.3409(2) -0.01620(15) 0.0434(9) Uani 1.000000 .
H021 H 1.3904(3) -0.2919(2) 0.00444(15) 0.0521(11) Uiso 1.000000 R
C022 C 0.1449(3) 1.2105(3) 0.38544(17) 0.0429(9) Uani 1.000000 .
C023 C 0.1711(3) -0.0086(2) 0.03344(15) 0.0410(8) Uani 1.000000 .
C024 C 0.4203(2) 0.4909(2) 0.21718(13) 0.0347(8) Uani 1.000000 .
H024 H 0.3756(2) 0.4436(2) 0.19315(13) 0.0417(9) Uiso 1.000000 R
C025 C 1.2386(3) -0.3423(3) -0.01371(16) 0.0496(10) Uani 1.000000 .
H025 H 1.2179(3) -0.2950(3) 0.00754(16) 0.0596(12) Uiso 1.000000 R
C026 C 0.7684(2) -0.3249(2) -0.00757(15) 0.0421(9) Uani 1.000000 .
H026 H 0.7404(2) -0.2820(2) 0.01308(15) 0.0505(10) Uiso 1.000000 R
C027 C 0.5383(3) 0.1189(2) 0.19991(13) 0.0354(8) Uani 1.000000 .
H027 H 0.5727(3) 0.1290(2) 0.23501(13) 0.0424(9) Uiso 1.000000 R
C028 C -0.6732(3) 0.2790(3) 0.30203(16) 0.0476(9) Uani 1.000000 .
H028 H -0.7262(3) 0.2329(3) 0.28238(16) 0.0571(11) Uiso 1.000000 R
C029 C 0.2022(3) 0.8131(2) 0.46078(14) 0.0470(10) Uani 1.000000 .
C030 C 0.9105(3) 0.5868(3) 0.28105(18) 0.0583(11) Uani 1.000000 .
H030 H 0.8883(3) 0.6247(3) 0.30746(18) 0.0700(13) Uiso 1.000000 R
C031 C 0.1913(3) 0.9054(2) 0.54622(15) 0.0500(10) Uani 1.000000 .
C032 C 0.1563(3) 0.6454(3) 0.44328(16) 0.0571(11) Uani 1.000000 .
H032 H 0.1238(3) 0.5902(3) 0.45266(16) 0.0685(14) Uiso 1.000000 R
C033 C 0.1879(3) -0.0303(3) -0.13422(17) 0.0525(10) Uani 1.000000 .
C034 C -0.6211(3) 0.4139(3) 0.35996(17) 0.0551(11) Uani 1.000000 .
H034 H -0.6367(3) 0.4638(3) 0.38151(17) 0.0661(13) Uiso 1.000000 R
C035 C 0.2132(3) 1.0658(3) 0.49143(16) 0.0577(11) Uani 1.000000 .
H035 H 0.2435(3) 1.0756(3) 0.52726(16) 0.0692(14) Uiso 1.000000 R
C036 C 0.5590(3) -0.0835(3) 0.34224(15) 0.0533(10) Uani 1.000000 .
H036 H 0.5984(3) -0.1156(3) 0.36301(15) 0.0639(12) Uiso 1.000000 R
C037 C 0.1301(3) 1.0390(2) 0.38475(16) 0.0500(10) Uani 1.000000 .
H037 H 0.1044(3) 1.0297(2) 0.34829(16) 0.0600(12) Uiso 1.000000 R
C038 C 0.2312(3) -0.0652(3) 0.00954(15) 0.0490(9) Uani 1.000000 .
H038 H 0.2676(3) -0.0994(3) 0.03047(15) 0.0588(11) Uiso 1.000000 R
C039 C 0.1274(3) 0.0375(3) -0.05242(16) 0.0531(10) Uani 1.000000 .
H039 H 0.0933(3) 0.0735(3) -0.07312(16) 0.0637(12) 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 O1 2.029(2) . ?
Co1 O5 2.161(3) 1_545 ?
Co1 O6 2.161(2) 1_545 ?
Co1 O7 2.019(2) . ?
Co1 N2 2.168(3) . ?
Co1 N5 2.190(3) 1_655 ?
Co1 C022 2.481(3) 1_545 ?
Co2 O2 2.001(2) . ?
Co2 O8 2.025(2) . ?
Co2 O9 2.186(2) 1_565 ?
Co2 O10 2.167(2) 1_565 ?
Co2 N7 2.171(2) . ?
Co2 N10 2.188(3) 1_455 ?
Co2 C01B 2.509(3) 1_565 ?
O1 C01P 1.255(4) . ?
O2 C01P 1.248(4) . ?
O3 C02S 1.213(5) . ?
Co3 O13 2.200(2) 2_655 ?
Co3 O14 2.141(2) 2_655 ?
Co3 O17 2.031(2) 2_645 ?
Co3 O18 1.998(2) . ?
Co3 N12 2.167(2) . ?
Co3 N15 2.184(2) 1_455 ?
Co3 C00S 2.497(3) 2_655 ?
O4 C02S 1.286(5) . ?
O5 C022 1.259(4) . ?
O6 C022 1.248(4) . ?
O7 C00P 1.251(3) . ?
O8 C00P 1.264(3) . ?
O9 C01B 1.260(4) . ?
O10 C01B 1.253(4) . ?
O11 C033 1.290(5) . ?
O12 C033 1.240(5) . ?
O13 C00S 1.253(4) . ?
O14 C00S 1.256(4) . ?
O15 C03B 1.245(5) . ?
O16 C03B 1.260(5) . ?
O17 C00Q 1.263(3) . ?
O18 C00Q 1.253(3) . ?
C00W C00P 1.495(4) . ?
C00W C01I 1.403(4) . ?
C00W C012 1.381(4) . ?
N2 C02G 1.317(4) . ?
N2 C03H 1.330(5) . ?
N3 N4 1.213(4) . ?
N3 C03D 1.444(5) . ?
N4 C02D 1.454(5) . ?
N5 C028 1.318(4) . ?
N5 C034 1.332(4) . ?
N6 C01D 1.422(4) . ?
N6 C011 1.433(4) . ?
N6 C023 1.430(4) . ?
N7 C02O 1.343(4) . ?
N7 C024 1.336(4) . ?
N8 N9 1.208(4) . ?
N8 C01X 1.428(4) . ?
N9 C02L 1.431(4) . ?
N10 C01F 1.326(4) . ?
N10 C02K 1.321(4) . ?
N11 C00V 1.417(4) . ?
N11 C01Q 1.423(4) . ?
N11 C01R 1.423(4) . ?
N12 C01K 1.341(4) . ?
N12 C026 1.332(4) . ?
N13 N14 1.215(4) . ?
N13 C01S 1.431(4) . ?
N14 C01E 1.436(4) . ?
N15 C01N 1.329(4) . ?
N15 C021 1.338(4) . ?
N19 C03A 1.416(4) . ?
N19 C029 1.413(4) . ?
N19 C031 1.424(5) . ?
C00Q C00X 1.495(4) . ?
C00S C013 1.492(4) . ?
C00V C01G 1.386(4) . ?
C00V C01H 1.394(4) . ?
C00X C014 1.385(4) . ?
C00X C018 1.385(4) . ?
C01A H01A 0.9300 . ?
C01A C01L 1.380(4) . ?
C01A C016 1.380(4) . ?
C01B C016 1.497(4) . ?
C01C H01C 0.9300 . ?
C01C C01T 1.391(4) . ?
C01C C013 1.384(4) . ?
C01D C01M 1.389(4) . ?
C01D C01O 1.378(5) . ?
C01E C02Y 1.369(5) . ?
C01E C025 1.386(5) . ?
C01F H01F 0.9300 . ?
C01F C02P 1.372(5) . ?
C01G H01G 0.9300 . ?
C01G C018 1.379(4) . ?
C01H H01H 0.9300 . ?
C01H C014 1.377(4) . ?
C01I H01I 0.9300 . ?
C01I C01O 1.392(4) . ?
C01J C01P 1.494(4) . ?
C01J C02H 1.381(4) . ?
C01J C032 1.375(5) . ?
C01K H01K 0.9300 . ?
C01K C02B 1.382(4) . ?
C01L H01L 0.9300 . ?
C01L C011 1.376(4) . ?
C01M H01M 0.9300 . ?
C01M C012 1.384(4) . ?
C01N H01N 0.9300 . ?
C01N C02Y 1.373(5) . ?
C01O H01O 0.9300 . ?
C01Q C02N 1.396(5) . ?
C01Q C02V 1.393(5) . ?
C01R C01T 1.385(4) . ?
C01R C027 1.390(4) . ?
C01S C02B 1.381(5) . ?
C01S C02Q 1.382(5) . ?
C01T H01T 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C02E 1.392(4) . ?
C01V C016 1.384(5) . ?
C01X C02I 1.376(5) . ?
C01X C02X 1.386(5) . ?
C01Y C02W 1.377(5) . ?
C01Y C022 1.495(5) . ?
C01Y C037 1.385(5) . ?
C01Z H01Z 0.9300 . ?
C01Z C02H 1.375(5) . ?
C01Z C029 1.390(5) . ?
C02B H02B 0.9300 . ?
C02C H02C 0.9300 . ?
C02C C02D 1.365(5) . ?
C02C C028 1.375(5) . ?
C02D C03I 1.363(5) . ?
C02E H02E 0.9300 . ?
C02E C011 1.388(4) . ?
C02G H02G 0.9300 . ?
C02G C03F 1.376(5) . ?
C02H H02H 0.9300 . ?
C02I H02I 0.9300 . ?
C02I C024 1.377(4) . ?
C02J H02J 0.9300 . ?
C02J C02V 1.379(5) . ?
C02J C020 1.393(5) . ?
C02K H02K 0.9300 . ?
C02K C030 1.378(5) . ?
C02L C02P 1.371(5) . ?
C02L C030 1.386(5) . ?
C02M C02R 1.375(5) . ?
C02M C02S 1.479(5) . ?
C02M C03K 1.368(6) . ?
C02N H02N 0.9300 . ?
C02N C036 1.378(5) . ?
C02O H02O 0.9300 . ?
C02O C02X 1.379(5) . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02Q C026 1.369(4) . ?
C02R H02R 0.9300 . ?
C02R C03G 1.384(5) . ?
C02T C02U 1.388(5) . ?
C02T C033 1.466(5) . ?
C02T C039 1.386(5) . ?
C02U H02U 0.9300 . ?
C02U C038 1.383(5) . ?
C02V H02V 0.9300 . ?
C02W H02W 0.9300 . ?
C02W C035 1.382(5) . ?
C02X H02X 0.9300 . ?
C02Y H02Y 0.9300 . ?
C02Z H02Z 0.9300 . ?
C02Z C023 1.397(5) . ?
C02Z C039 1.369(5) . ?
C03A C03E 1.389(5) . ?
C03A C035 1.392(5) . ?
C03B C020 1.475(5) . ?
C03C H03C 0.9300 . ?
C03C C029 1.385(5) . ?
C03C C032 1.392(5) . ?
C03D C03F 1.372(5) . ?
C03D C03J 1.377(6) . ?
C03E H03E 0.9300 . ?
C03E C037 1.381(5) . ?
C03F H03F 0.9300 . ?
C03G H03G 0.9300 . ?
C03G C031 1.382(5) . ?
C03H H03H 0.9300 . ?
C03H C03J 1.367(5) . ?
C03I H03I 0.9300 . ?
C03I C034 1.394(5) . ?
C03J H03J 0.9300 . ?
C03K H03K 0.9300 . ?
C03K C03L 1.384(6) . ?
C03L H03L 0.9300 . ?
C03L C031 1.372(6) . ?
C012 H012 0.9300 . ?
C013 C017 1.378(4) . ?
C014 H014 0.9300 . ?
C017 H017 0.9300 . ?
C017 C027 1.383(4) . ?
C018 H018 0.9300 . ?
C020 C036 1.373(5) . ?
C021 H021 0.9300 . ?
C021 C025 1.387(5) . ?
C023 C038 1.394(5) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C028 H028 0.9300 . ?
C030 H030 0.9300 . ?
C032 H032 0.9300 . ?
C034 H034 0.9300 . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C039 H039 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
O5 Co1 O1 91.73(10) 1_545 . ?
O6 Co1 O1 152.16(10) 1_545 . ?
O6 Co1 O5 60.61(10) 1_545 1_545 ?
O7 Co1 O1 114.46(9) . . ?
O7 Co1 O5 153.78(9) . 1_545 ?
O7 Co1 O6 93.17(10) . 1_545 ?
N2 Co1 O1 85.72(10) . . ?
N2 Co1 O5 93.00(11) . 1_545 ?
N2 Co1 O6 92.18(10) . 1_545 ?
N2 Co1 O7 88.00(10) . . ?
N5 Co1 O1 94.85(10) 1_655 . ?
N5 Co1 O5 88.13(10) 1_655 1_545 ?
N5 Co1 O6 87.85(10) 1_655 1_545 ?
N5 Co1 O7 90.72(10) 1_655 . ?
N5 Co1 N2 178.72(11) 1_655 . ?
C022 Co1 O1 122.22(12) 1_545 . ?
C022 Co1 O5 30.48(11) 1_545 1_545 ?
C022 Co1 O6 30.20(10) 1_545 1_545 ?
C022 Co1 O7 123.31(12) 1_545 . ?
C022 Co1 N2 94.53(11) 1_545 . ?
C022 Co1 N5 86.14(11) 1_545 1_655 ?
O8 Co2 O2 111.43(9) . . ?
O9 Co2 O2 94.08(9) 1_565 . ?
O9 Co2 O8 154.27(9) 1_565 . ?
O10 Co2 O2 153.87(9) 1_565 . ?
O10 Co2 O8 94.63(9) 1_565 . ?
O10 Co2 O9 60.05(9) 1_565 1_565 ?
N7 Co2 O2 85.83(10) . . ?
N7 Co2 O8 87.54(9) . . ?
N7 Co2 O9 91.14(9) . 1_565 ?
N7 Co2 O10 97.48(9) . 1_565 ?
N10 Co2 O2 91.42(10) 1_455 . ?
N10 Co2 O8 92.60(9) 1_455 . ?
N10 Co2 O9 89.99(9) 1_455 1_565 ?
N10 Co2 O10 85.41(10) 1_455 1_565 ?
N10 Co2 N7 177.09(10) 1_455 . ?
C01B Co2 O2 123.98(11) 1_565 . ?
C01B Co2 O8 124.59(10) 1_565 . ?
C01B Co2 O9 30.14(9) 1_565 1_565 ?
C01B Co2 O10 29.98(9) 1_565 1_565 ?
C01B Co2 N7 96.41(10) 1_565 . ?
C01B Co2 N10 85.90(10) 1_565 1_455 ?
C01P O1 Co1 127.2(2) . . ?
C01P O2 Co2 147.0(2) . . ?
O14 Co3 O13 60.22(8) 2_655 2_655 ?
O17 Co3 O13 154.24(9) 2_645 2_655 ?
O17 Co3 O14 94.60(8) 2_645 2_655 ?
O18 Co3 O13 91.83(8) . 2_655 ?
O18 Co3 O14 151.84(9) . 2_655 ?
O18 Co3 O17 113.54(8) . 2_645 ?
N12 Co3 O13 90.08(9) . 2_655 ?
N12 Co3 O14 96.99(9) . 2_655 ?
N12 Co3 O17 87.66(9) . 2_645 ?
N12 Co3 O18 85.58(9) . . ?
N15 Co3 O13 89.36(9) 1_455 2_655 ?
N15 Co3 O14 86.48(10) 1_455 2_655 ?
N15 Co3 O17 94.72(9) 1_455 2_645 ?
N15 Co3 O18 90.11(9) 1_455 . ?
N15 Co3 N12 175.64(10) 1_455 . ?
C00S Co3 O13 30.10(9) 2_655 2_655 ?
C00S Co3 O14 30.19(9) 2_655 2_655 ?
C00S Co3 O17 124.75(10) 2_655 2_645 ?
C00S Co3 O18 121.71(10) 2_655 . ?
C00S Co3 N12 95.58(10) 2_655 . ?
C00S Co3 N15 86.08(10) 2_655 1_455 ?
C022 O5 Co1 89.0(2) . 1_565 ?
C022 O6 Co1 89.2(2) . 1_565 ?
C00P O7 Co1 140.1(2) . . ?
C00P O8 Co2 129.2(2) . . ?
C01B O9 Co2 89.26(19) . 1_545 ?
C01B O10 Co2 90.3(2) . 1_545 ?
C00S O13 Co3 88.18(18) . 2_655 ?
C00S O14 Co3 90.78(19) . 2_655 ?
C00Q O17 Co3 128.05(19) . 2_645 ?
C00Q O18 Co3 144.0(2) . . ?
C01I C00W C00P 120.2(3) . . ?
C012 C00W C00P 121.4(3) . . ?
C012 C00W C01I 118.3(3) . . ?
C02G N2 Co1 122.5(2) . . ?
C03H N2 Co1 120.4(3) . . ?
C03H N2 C02G 117.0(3) . . ?
C03D N3 N4 113.6(4) . . ?
C02D N4 N3 112.2(3) . . ?
C028 N5 Co1 119.9(2) . 1_455 ?
C034 N5 Co1 123.2(2) . 1_455 ?
C034 N5 C028 116.9(3) . . ?
C011 N6 C01D 118.9(3) . . ?
C023 N6 C01D 120.8(3) . . ?
C023 N6 C011 119.8(3) . . ?
C02O N7 Co2 119.2(2) . . ?
C024 N7 Co2 123.6(2) . . ?
C024 N7 C02O 117.1(3) . . ?
C01X N8 N9 114.5(3) . . ?
C02L N9 N8 115.6(3) . . ?
C01F N10 Co2 120.4(2) . 1_655 ?
C02K N10 Co2 122.7(2) . 1_655 ?
C02K N10 C01F 116.9(3) . . ?
C01Q N11 C00V 119.8(2) . . ?
C01R N11 C00V 119.6(3) . . ?
C01R N11 C01Q 120.4(3) . . ?
C01K N12 Co3 123.4(2) . . ?
C026 N12 Co3 119.5(2) . . ?
C026 N12 C01K 117.1(3) . . ?
C01S N13 N14 112.4(3) . . ?
C01E N14 N13 115.4(3) . . ?
C01N N15 Co3 121.6(2) . 1_655 ?
C021 N15 Co3 121.3(2) . 1_655 ?
C021 N15 C01N 117.1(3) . . ?
C029 N19 C03A 120.5(3) . . ?
C031 N19 C03A 120.1(3) . . ?
C031 N19 C029 119.0(3) . . ?
O8 C00P O7 124.4(3) . . ?
C00W C00P O7 119.0(3) . . ?
C00W C00P O8 116.6(3) . . ?
O18 C00Q O17 124.3(3) . . ?
C00X C00Q O17 117.7(3) . . ?
C00X C00Q O18 118.0(3) . . ?
O13 C00S Co3 61.72(16) . 2_655 ?
O14 C00S Co3 59.03(16) . 2_655 ?
O14 C00S O13 120.5(3) . . ?
C013 C00S Co3 174.7(2) . 2_655 ?
C013 C00S O13 120.0(3) . . ?
C013 C00S O14 119.5(3) . . ?
C01G C00V N11 120.5(3) . . ?
C01H C00V N11 120.5(3) . . ?
C01H C00V C01G 119.0(3) . . ?
C014 C00X C00Q 120.6(3) . . ?
C018 C00X C00Q 120.8(3) . . ?
C018 C00X C014 118.6(3) . . ?
C01L C01A H01A 119.7(2) . . ?
C016 C01A H01A 119.73(19) . . ?
C016 C01A C01L 120.5(3) . . ?
O9 C01B Co2 60.61(16) . 1_545 ?
O10 C01B Co2 59.73(17) . 1_545 ?
O10 C01B O9 120.2(3) . . ?
C016 C01B Co2 175.2(2) . 1_545 ?
C016 C01B O9 119.3(3) . . ?
C016 C01B O10 120.5(3) . . ?
C01T C01C H01C 119.7(2) . . ?
C013 C01C H01C 119.67(19) . . ?
C013 C01C C01T 120.7(3) . . ?
C01M C01D N6 120.0(3) . . ?
C01O C01D N6 120.2(3) . . ?
C01O C01D C01M 119.8(3) . . ?
C02Y C01E N14 115.2(3) . . ?
C025 C01E N14 125.8(3) . . ?
C025 C01E C02Y 119.0(3) . . ?
H01F C01F N10 118.10(19) . . ?
C02P C01F N10 123.8(3) . . ?
C02P C01F H01F 118.1(2) . . ?
H01G C01G C00V 119.81(18) . . ?
C018 C01G C00V 120.4(3) . . ?
C018 C01G H01G 119.81(18) . . ?
H01H C01H C00V 119.98(17) . . ?
C014 C01H C00V 120.0(3) . . ?
C014 C01H H01H 119.98(19) . . ?
H01I C01I C00W 119.95(19) . . ?
C01O C01I C00W 120.1(3) . . ?
C01O C01I H01I 120.0(2) . . ?
C02H C01J C01P 120.1(3) . . ?
C032 C01J C01P 121.2(3) . . ?
C032 C01J C02H 118.7(3) . . ?
H01K C01K N12 118.27(17) . . ?
C02B C01K N12 123.5(3) . . ?
C02B C01K H01K 118.3(2) . . ?
H01L C01L C01A 119.5(2) . . ?
C011 C01L C01A 121.0(3) . . ?
C011 C01L H01L 119.51(18) . . ?
H01M C01M C01D 120.24(19) . . ?
C012 C01M C01D 119.5(3) . . ?
C012 C01M H01M 120.24(19) . . ?
H01N C01N N15 118.19(19) . . ?
C02Y C01N N15 123.6(3) . . ?
C02Y C01N H01N 118.2(2) . . ?
C01I C01O C01D 120.5(3) . . ?
H01O C01O C01D 119.77(19) . . ?
H01O C01O C01I 119.8(2) . . ?
O2 C01P O1 124.8(3) . . ?
C01J C01P O1 117.3(3) . . ?
C01J C01P O2 117.9(3) . . ?
C02N C01Q N11 120.3(3) . . ?
C02V C01Q N11 121.4(3) . . ?
C02V C01Q C02N 118.3(3) . . ?
C01T C01R N11 120.3(3) . . ?
C027 C01R N11 120.5(3) . . ?
C027 C01R C01T 119.1(3) . . ?
C02B C01S N13 124.4(3) . . ?
C02Q C01S N13 117.4(3) . . ?
C02Q C01S C02B 118.2(3) . . ?
C01R C01T C01C 120.1(3) . . ?
H01T C01T C01C 120.0(2) . . ?
H01T C01T C01R 119.95(18) . . ?
C02E C01V H01V 119.7(2) . . ?
C016 C01V H01V 119.67(18) . . ?
C016 C01V C02E 120.7(3) . . ?
C02I C01X N8 124.3(3) . . ?
C02X C01X N8 116.9(3) . . ?
C02X C01X C02I 118.8(3) . . ?
C022 C01Y C02W 121.0(3) . . ?
C037 C01Y C02W 118.2(3) . . ?
C037 C01Y C022 120.9(4) . . ?
C02H C01Z H01Z 119.8(2) . . ?
C029 C01Z H01Z 119.8(2) . . ?
C029 C01Z C02H 120.4(3) . . ?
C01S C02B C01K 118.5(3) . . ?
H02B C02B C01K 120.8(2) . . ?
H02B C02B C01S 120.76(19) . . ?
C02D C02C H02C 120.7(2) . . ?
C028 C02C H02C 120.7(2) . . ?
C028 C02C C02D 118.6(4) . . ?
C02C C02D N4 115.5(4) . . ?
C03I C02D N4 125.5(4) . . ?
C03I C02D C02C 119.0(3) . . ?
H02E C02E C01V 120.1(2) . . ?
C011 C02E C01V 119.9(3) . . ?
C011 C02E H02E 120.06(19) . . ?
H02G C02G N2 118.3(2) . . ?
C03F C02G N2 123.4(4) . . ?
C03F C02G H02G 118.3(3) . . ?
C01Z C02H C01J 121.3(3) . . ?
H02H C02H C01J 119.4(2) . . ?
H02H C02H C01Z 119.4(2) . . ?
H02I C02I C01X 120.7(2) . . ?
C024 C02I C01X 118.5(3) . . ?
C024 C02I H02I 120.7(2) . . ?
C02V C02J H02J 120.1(2) . . ?
C020 C02J H02J 120.1(2) . . ?
C020 C02J C02V 119.8(4) . . ?
H02K C02K N10 117.9(2) . . ?
C030 C02K N10 124.3(4) . . ?
C030 C02K H02K 117.9(2) . . ?
C02P C02L N9 116.3(3) . . ?
C030 C02L N9 124.8(4) . . ?
C030 C02L C02P 118.9(3) . . ?
C02S C02M C02R 120.0(4) . . ?
C03K C02M C02R 119.5(4) . . ?
C03K C02M C02S 120.5(4) . . ?
H02N C02N C01Q 120.0(2) . . ?
C036 C02N C01Q 120.1(4) . . ?
C036 C02N H02N 120.0(2) . . ?
H02O C02O N7 118.53(18) . . ?
C02X C02O N7 122.9(3) . . ?
C02X C02O H02O 118.5(2) . . ?
C02L C02P C01F 118.5(4) . . ?
H02P C02P C01F 120.8(2) . . ?
H02P C02P C02L 120.8(2) . . ?
H02Q C02Q C01S 120.2(2) . . ?
C026 C02Q C01S 119.5(3) . . ?
C026 C02Q H02Q 120.2(2) . . ?
H02R C02R C02M 119.8(2) . . ?
C03G C02R C02M 120.4(4) . . ?
C03G C02R H02R 119.8(2) . . ?
O4 C02S O3 121.2(4) . . ?
C02M C02S O3 122.5(4) . . ?
C02M C02S O4 116.3(4) . . ?
C033 C02T C02U 120.6(4) . . ?
C039 C02T C02U 118.6(4) . . ?
C039 C02T C033 120.8(4) . . ?
H02U C02U C02T 120.0(2) . . ?
C038 C02U C02T 120.1(4) . . ?
C038 C02U H02U 120.0(2) . . ?
C02J C02V C01Q 121.2(4) . . ?
H02V C02V C01Q 119.4(2) . . ?
H02V C02V C02J 119.4(2) . . ?
H02W C02W C01Y 119.5(2) . . ?
C035 C02W C01Y 121.1(4) . . ?
C035 C02W H02W 119.5(2) . . ?
C02O C02X C01X 118.8(3) . . ?
H02X C02X C01X 120.6(2) . . ?
H02X C02X C02O 120.6(2) . . ?
C01N C02Y C01E 119.0(3) . . ?
H02Y C02Y C01E 120.5(2) . . ?
H02Y C02Y C01N 120.5(2) . . ?
C023 C02Z H02Z 119.6(2) . . ?
C039 C02Z H02Z 119.6(2) . . ?
C039 C02Z C023 120.7(4) . . ?
C03E C03A N19 121.6(3) . . ?
C035 C03A N19 119.7(3) . . ?
C035 C03A C03E 118.7(3) . . ?
O16 C03B O15 122.9(4) . . ?
C020 C03B O15 119.2(4) . . ?
C020 C03B O16 117.8(4) . . ?
C029 C03C H03C 119.7(2) . . ?
C032 C03C H03C 119.7(2) . . ?
C032 C03C C029 120.7(4) . . ?
C03F C03D N3 124.3(4) . . ?
C03J C03D N3 117.0(4) . . ?
C03J C03D C03F 118.7(4) . . ?
H03E C03E C03A 120.1(2) . . ?
C037 C03E C03A 119.9(3) . . ?
C037 C03E H03E 120.1(2) . . ?
C03D C03F C02G 118.7(4) . . ?
H03F C03F C02G 120.6(3) . . ?
H03F C03F C03D 120.6(2) . . ?
H03G C03G C02R 120.1(2) . . ?
C031 C03G C02R 119.8(4) . . ?
C031 C03G H03G 120.1(2) . . ?
H03H C03H N2 118.0(2) . . ?
C03J C03H N2 124.1(4) . . ?
C03J C03H H03H 118.0(3) . . ?
H03I C03I C02D 120.7(2) . . ?
C034 C03I C02D 118.5(4) . . ?
C034 C03I H03I 120.7(2) . . ?
C03H C03J C03D 118.0(4) . . ?
H03J C03J C03D 121.0(2) . . ?
H03J C03J C03H 121.0(3) . . ?
H03K C03K C02M 119.8(2) . . ?
C03L C03K C02M 120.4(4) . . ?
C03L C03K H03K 119.8(3) . . ?
H03L C03L C03K 119.9(3) . . ?
C031 C03L C03K 120.3(4) . . ?
C031 C03L H03L 119.9(3) . . ?
C01L C011 N6 121.3(3) . . ?
C02E C011 N6 119.7(3) . . ?
C02E C011 C01L 119.0(3) . . ?
C01M C012 C00W 121.7(3) . . ?
H012 C012 C00W 119.13(18) . . ?
H012 C012 C01M 119.13(19) . . ?
C01C C013 C00S 119.9(3) . . ?
C017 C013 C00S 121.3(3) . . ?
C017 C013 C01C 118.8(3) . . ?
C01H C014 C00X 121.1(3) . . ?
H014 C014 C00X 119.45(18) . . ?
H014 C014 C01H 119.45(19) . . ?
C01B C016 C01A 120.4(3) . . ?
C01V C016 C01A 118.8(3) . . ?
C01V C016 C01B 120.7(3) . . ?
H017 C017 C013 119.44(18) . . ?
C027 C017 C013 121.1(3) . . ?
C027 C017 H017 119.44(19) . . ?
C01G C018 C00X 120.9(3) . . ?
H018 C018 C00X 119.57(17) . . ?
H018 C018 C01G 119.57(18) . . ?
C03B C020 C02J 118.9(4) . . ?
C036 C020 C02J 119.2(3) . . ?
C036 C020 C03B 121.7(4) . . ?
H021 C021 N15 118.32(18) . . ?
C025 C021 N15 123.4(3) . . ?
C025 C021 H021 118.3(2) . . ?
O5 C022 Co1 60.54(18) . 1_565 ?
O6 C022 Co1 60.55(18) . 1_565 ?
O6 C022 O5 120.9(3) . . ?
C01Y C022 Co1 174.6(3) . 1_565 ?
C01Y C022 O5 119.4(4) . . ?
C01Y C022 O6 119.7(3) . . ?
C02Z C023 N6 120.2(3) . . ?
C038 C023 N6 122.2(3) . . ?
C038 C023 C02Z 117.6(3) . . ?
C02I C024 N7 123.8(3) . . ?
H024 C024 N7 118.12(18) . . ?
H024 C024 C02I 118.1(2) . . ?
C021 C025 C01E 117.9(3) . . ?
H025 C025 C01E 121.0(2) . . ?
H025 C025 C021 121.0(2) . . ?
C02Q C026 N12 123.2(3) . . ?
H026 C026 N12 118.39(18) . . ?
H026 C026 C02Q 118.4(2) . . ?
C017 C027 C01R 120.1(3) . . ?
H027 C027 C01R 119.94(19) . . ?
H027 C027 C017 119.94(19) . . ?
C02C C028 N5 124.1(3) . . ?
H028 C028 N5 118.0(2) . . ?
H028 C028 C02C 118.0(2) . . ?
C01Z C029 N19 121.0(3) . . ?
C03C C029 N19 120.7(4) . . ?
C03C C029 C01Z 118.3(3) . . ?
C02L C030 C02K 117.5(4) . . ?
H030 C030 C02K 121.2(2) . . ?
H030 C030 C02L 121.2(2) . . ?
C03G C031 N19 119.8(4) . . ?
C03L C031 N19 120.7(4) . . ?
C03L C031 C03G 119.5(4) . . ?
C03C C032 C01J 120.5(3) . . ?
H032 C032 C01J 119.7(2) . . ?
H032 C032 C03C 119.7(2) . . ?
O12 C033 O11 122.4(4) . . ?
C02T C033 O11 116.5(4) . . ?
C02T C033 O12 121.1(4) . . ?
C03I C034 N5 122.8(4) . . ?
H034 C034 N5 118.6(2) . . ?
H034 C034 C03I 118.6(2) . . ?
C03A C035 C02W 120.5(4) . . ?
H035 C035 C02W 119.7(2) . . ?
H035 C035 C03A 119.7(2) . . ?
C020 C036 C02N 121.4(4) . . ?
H036 C036 C02N 119.3(2) . . ?
H036 C036 C020 119.3(2) . . ?
C03E C037 C01Y 121.6(4) . . ?
H037 C037 C01Y 119.2(2) . . ?
H037 C037 C03E 119.2(2) . . ?
C023 C038 C02U 121.5(4) . . ?
H038 C038 C02U 119.3(2) . . ?
H038 C038 C023 119.3(2) . . ?
C02Z C039 C02T 121.4(4) . . ?
H039 C039 C02T 119.3(2) . . ?
H039 C039 C02Z 119.3(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.162 -0.500 0.500 991.3 195.7 ?
2 -0.131 0.251 0.116 57.2 0.0 ?
3 0.131 0.749 0.884 57.2 0.0 ?
4 0.500 1.000 0.000 59.3 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
