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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2094211'
loop_
_audit_author_name
_audit_author_address
'tswmyue tswmyue'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 Co N3 O5'
_chemical_formula_sum            'C29 H22 Co N3 O5'
_chemical_formula_weight         551.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.1916(4)
_cell_length_b                   14.0430(5)
_cell_length_c                   26.3455(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.889(2)
_cell_angle_gamma                90
_cell_volume                     5243.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.8870
_cell_measurement_theta_min      2.1280
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.0584
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4430
_reflns_number_total             7786
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.030
_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)+(0.0756P)²+4.7083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C26(H26), C14(H14), C3(H3), C20(H20), C23(H23), C4(H4), C25(H25),
 C19(H19), C24(H24), C10(H10), C17(H17), C7(H7), C18(H18), C9(H9), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.35833(3) 0.71791(3) 0.50904(2) 0.06105(16) Uani 1 1 d . . . . .
O1 O 0.26553(15) 0.76792(14) 0.45311(7) 0.0621(5) Uani 1 1 d . . . . .
O5 O -0.06793(16) 0.80331(15) 0.08225(8) 0.0681(6) Uani 1 1 d . . . . .
O4 O -0.06507(17) 0.66507(16) 0.04338(8) 0.0748(6) Uani 1 1 d . . . . .
N3 N 0.35258(17) 0.56846(18) 0.49038(8) 0.0598(6) Uani 1 1 d . . . . .
O2 O 0.3203(2) 0.88406(17) 0.40581(8) 0.0950(9) Uani 1 1 d . . . . .
N1 N 0.46291(19) 0.70052(19) 0.45623(9) 0.0664(7) Uani 1 1 d . . . . .
N2 N 0.5376(2) 0.6115(2) 0.40026(9) 0.0743(8) Uani 1 1 d . . . . .
O3 O 0.2236(3) 0.5851(2) 0.23238(10) 0.1178(11) Uani 1 1 d . . . . .
C22 C 0.4102(2) 0.5375(2) 0.45468(10) 0.0583(7) Uani 1 1 d . . . . .
C15 C 0.4696(2) 0.6141(2) 0.43630(10) 0.0589(7) Uani 1 1 d . . . . .
C11 C 0.0279(2) 0.6822(2) 0.12123(11) 0.0673(8) Uani 1 1 d . . . . .
C12 C -0.0386(2) 0.7182(2) 0.08034(11) 0.0661(8) Uani 1 1 d . . . . .
C13 C 0.0800(2) 0.5996(2) 0.11566(12) 0.0702(9) Uani 1 1 d . . . . .
H13 H 0.071257 0.564016 0.086017 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5734(3) 0.7034(3) 0.39731(12) 0.0781(10) Uani 1 1 d . . . . .
C26 C 0.2951(2) 0.5060(2) 0.51154(12) 0.0652(8) Uani 1 1 d . . . . .
H26 H 0.254786 0.527861 0.535729 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1443(3) 0.5690(2) 0.15290(12) 0.0755(9) Uani 1 1 d . . . . .
H14 H 0.178802 0.513647 0.148274 0.091 Uiso 1 1 calc R U . . .
C2 C 0.2787(2) 0.7412(2) 0.36419(10) 0.0645(8) Uani 1 1 d . . . . .
C3 C 0.2329(2) 0.6558(2) 0.36564(11) 0.0684(8) Uani 1 1 d . . . . .
H3 H 0.213902 0.632510 0.396555 0.082 Uiso 1 1 calc R U . . .
C21 C 0.5258(3) 0.7573(3) 0.43245(12) 0.0751(10) Uani 1 1 d . . . . .
C1 C 0.2906(2) 0.8052(2) 0.40973(10) 0.0670(9) Uani 1 1 d . . . . .
C20 C 0.5442(3) 0.8550(3) 0.43863(15) 0.0875(11) Uani 1 1 d . . . . .
H20 H 0.513214 0.891750 0.461925 0.105 Uiso 1 1 calc R U . . .
C23 C 0.4101(2) 0.4448(3) 0.43981(13) 0.0741(9) Uani 1 1 d . . . . .
H23 H 0.449231 0.425039 0.414579 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2142(3) 0.6030(3) 0.32153(13) 0.0794(10) Uani 1 1 d . . . . .
H4 H 0.182376 0.545169 0.322458 0.095 Uiso 1 1 calc R U . . .
C8 C 0.1573(3) 0.6208(3) 0.19720(12) 0.0873(11) Uani 1 1 d . . . . .
C25 C 0.2930(3) 0.4110(3) 0.49916(16) 0.0867(11) Uani 1 1 d . . . . .
H25 H 0.253384 0.369043 0.515110 0.104 Uiso 1 1 calc R U . . .
C5 C 0.2440(3) 0.6390(3) 0.27666(13) 0.0939(13) Uani 1 1 d . . . . .
C19 C 0.6107(3) 0.8932(3) 0.40832(16) 0.1015(13) Uani 1 1 d . . . . .
H19 H 0.623718 0.958050 0.410468 0.122 Uiso 1 1 calc R U . . .
C24 C 0.3516(3) 0.3797(3) 0.46226(19) 0.1001(13) Uani 1 1 d . . . . .
H24 H 0.351864 0.315982 0.452645 0.120 Uiso 1 1 calc R U . . .
C10 C 0.0412(4) 0.7319(3) 0.16656(13) 0.1060(16) Uani 1 1 d . . . . .
H10 H 0.007006 0.787433 0.171316 0.127 Uiso 1 1 calc R U . . .
C17 C 0.6426(3) 0.7419(4) 0.36788(15) 0.1038(14) Uani 1 1 d . . . . .
H17 H 0.675185 0.704963 0.345299 0.125 Uiso 1 1 calc R U . . .
C7 C 0.3108(4) 0.7743(3) 0.31830(13) 0.1037(15) Uani 1 1 d . . . . .
H7 H 0.343420 0.831571 0.317048 0.124 Uiso 1 1 calc R U . . .
C27 C 0.5636(3) 0.5349(3) 0.36582(14) 0.1051(14) Uani 1 1 d . . . . .
H27A H 0.555338 0.473646 0.382057 0.126 Uiso 1 1 calc R U . . .
H27B H 0.629368 0.541197 0.358070 0.126 Uiso 1 1 calc R U . . .
C18 C 0.6598(3) 0.8365(4) 0.37395(17) 0.1146(16) Uani 1 1 d . . . . .
H18 H 0.705451 0.865006 0.354871 0.137 Uiso 1 1 calc R U . . .
C9 C 0.1032(4) 0.7013(3) 0.20429(13) 0.1202(19) Uani 1 1 d . . . . .
H9 H 0.109181 0.734494 0.234821 0.144 Uiso 1 1 calc R U . . .
C6 C 0.2935(4) 0.7211(3) 0.27457(13) 0.123(2) Uani 1 1 d . . . . .
H6 H 0.315940 0.741688 0.243874 0.147 Uiso 1 1 calc R U . . .
C28 C 0.5008(5) 0.5401(6) 0.31625(17) 0.165(3) Uani 1 1 d . . . . .
H28A H 0.439164 0.515412 0.323647 0.198 Uiso 1 1 calc R U . . .
H28B H 0.492567 0.606817 0.307660 0.198 Uiso 1 1 calc R U . . .
C29 C 0.5290(5) 0.4943(7) 0.27380(17) 0.195(3) Uani 1 1 d . . . . .
H29A H 0.539662 0.428200 0.283139 0.234 Uiso 1 1 calc R U . . .
H29B H 0.589900 0.520566 0.266179 0.234 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 2.050(2) . ?
Co1 O1 2.0736(19) 7_566 ?
Co1 O5 2.168(2) 8_566 ?
Co1 O4 2.145(3) 8_566 ?
Co1 N3 2.156(3) . ?
Co1 N1 2.099(2) . ?
Co1 C12 2.489(4) 8_566 ?
O1 C1 1.322(3) . ?
O5 C12 1.267(4) . ?
O4 C12 1.268(4) . ?
N3 C22 1.349(3) . ?
N3 C26 1.339(4) . ?
O2 C1 1.191(4) . ?
N1 C15 1.328(4) . ?
N1 C21 1.372(4) . ?
N2 C15 1.388(3) . ?
N2 C16 1.391(5) . ?
N2 C27 1.466(4) . ?
O3 C8 1.382(5) . ?
O3 C5 1.408(4) . ?
C22 C15 1.464(4) . ?
C22 C23 1.360(4) . ?
C11 C12 1.485(5) . ?
C11 C13 1.388(4) . ?
C11 C10 1.388(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(5) . ?
C16 C21 1.396(5) . ?
C16 C17 1.391(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.372(5) . ?
C14 H14 0.9300 . ?
C14 C8 1.380(4) . ?
C2 C3 1.366(4) . ?
C2 C1 1.502(4) . ?
C2 C7 1.393(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(5) . ?
C21 C20 1.404(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.375(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C8 C9 1.384(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(5) . ?
C5 C6 1.353(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.415(6) . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.364(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.360(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.545(7) . ?
C18 H18 0.9300 . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.367(7) . ?
C29 C29 1.465(12) 2_655 ?
C29 H29A 0.9700 . ?
C29 H29B 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
O1 Co1 O1 77.49(7) . 7_566 ?
O1 Co1 O5 88.18(8) 7_566 8_566 ?
O1 Co1 O5 161.85(8) . 8_566 ?
O1 Co1 O4 98.49(8) 7_566 8_566 ?
O1 Co1 O4 109.52(9) . 8_566 ?
O1 Co1 N3 98.86(9) . . ?
O1 Co1 N3 100.36(9) 7_566 . ?
O1 Co1 N1 167.07(10) 7_566 . ?
O1 Co1 N1 90.78(8) . . ?
O1 Co1 C12 94.73(9) 7_566 8_566 ?
O1 Co1 C12 138.64(10) . 8_566 ?
O5 Co1 C12 30.60(9) 8_566 8_566 ?
O4 Co1 O5 61.22(8) 8_566 8_566 ?
O4 Co1 N3 148.69(9) 8_566 . ?
O4 Co1 C12 30.64(9) 8_566 8_566 ?
N3 Co1 O5 94.59(8) . 8_566 ?
N3 Co1 C12 122.48(10) . 8_566 ?
N1 Co1 O5 104.36(9) . 8_566 ?
N1 Co1 O4 90.49(10) . 8_566 ?
N1 Co1 N3 75.85(10) . . ?
N1 Co1 C12 97.71(10) . 8_566 ?
Co1 O1 Co1 102.52(7) . 7_566 ?
C1 O1 Co1 124.4(2) . . ?
C1 O1 Co1 130.50(19) . 7_566 ?
C12 O5 Co1 88.83(19) . 8_465 ?
C12 O4 Co1 89.8(2) . 8_465 ?
C22 N3 Co1 117.1(2) . . ?
C26 N3 Co1 124.1(2) . . ?
C26 N3 C22 118.9(3) . . ?
C15 N1 Co1 115.8(2) . . ?
C15 N1 C21 106.8(3) . . ?
C21 N1 Co1 137.2(2) . . ?
C15 N2 C16 106.4(3) . . ?
C15 N2 C27 130.4(3) . . ?
C16 N2 C27 122.8(3) . . ?
C8 O3 C5 117.8(3) . . ?
N3 C22 C15 111.9(3) . . ?
N3 C22 C23 121.2(3) . . ?
C23 C22 C15 126.9(3) . . ?
N1 C15 N2 111.1(3) . . ?
N1 C15 C22 119.1(2) . . ?
N2 C15 C22 129.7(3) . . ?
C13 C11 C12 122.0(3) . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 C13 117.5(3) . . ?
O5 C12 Co1 60.57(18) . 8_465 ?
O5 C12 O4 120.0(3) . . ?
O5 C12 C11 119.3(3) . . ?
O4 C12 Co1 59.53(18) . 8_465 ?
O4 C12 C11 120.6(3) . . ?
C11 C12 Co1 176.5(2) . 8_465 ?
C11 C13 H13 119.2 . . ?
C14 C13 C11 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
N2 C16 C21 106.0(3) . . ?
N2 C16 C17 131.5(4) . . ?
C17 C16 C21 122.5(4) . . ?
N3 C26 H26 118.5 . . ?
N3 C26 C25 123.0(3) . . ?
C25 C26 H26 118.5 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C8 119.7(3) . . ?
C8 C14 H14 120.2 . . ?
C3 C2 C1 122.6(2) . . ?
C3 C2 C7 119.6(3) . . ?
C7 C2 C1 117.7(3) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
N1 C21 C16 109.6(3) . . ?
N1 C21 C20 129.5(3) . . ?
C16 C21 C20 120.9(3) . . ?
O1 C1 C2 115.4(3) . . ?
O2 C1 O1 123.7(3) . . ?
O2 C1 C2 120.9(2) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 C21 116.3(4) . . ?
C19 C20 H20 121.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4 121.0 . . ?
O3 C8 C9 124.7(3) . . ?
C14 C8 O3 115.7(3) . . ?
C14 C8 C9 119.6(4) . . ?
C26 C25 H25 121.0 . . ?
C26 C25 C24 118.0(4) . . ?
C24 C25 H25 121.0 . . ?
C4 C5 O3 117.2(4) . . ?
C6 C5 O3 120.6(4) . . ?
C6 C5 C4 122.2(3) . . ?
C20 C19 H19 119.1 . . ?
C20 C19 C18 121.7(4) . . ?
C18 C19 H19 119.1 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(4) . . ?
C25 C24 H24 120.5 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.2 . . ?
C16 C17 H17 121.9 . . ?
C18 C17 C16 116.3(4) . . ?
C18 C17 H17 121.9 . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
N2 C27 H27A 109.7 . . ?
N2 C27 H27B 109.7 . . ?
N2 C27 C28 109.6(4) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.3(4) . . ?
C17 C18 H18 118.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C27 C28 H28A 107.5 . . ?
C27 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
C29 C28 C27 119.3(6) . . ?
C29 C28 H28A 107.5 . . ?
C29 C28 H28B 107.5 . . ?
C28 C29 C29 121.7(7) . 2_655 ?
C28 C29 H29A 106.9 . . ?
C28 C29 H29B 106.9 . . ?
C29 C29 H29A 106.9 2_655 . ?
C29 C29 H29B 106.9 2_655 . ?
H29A C29 H29B 106.7 . . ?

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 81.2(5) 7_566 . . . ?
Co1 O1 C1 O2 -77.4(4) . . . . ?
Co1 O1 C1 C2 103.1(3) . . . . ?
Co1 O1 C1 C2 -98.3(3) 7_566 . . . ?
Co1 O5 C12 O4 -3.0(3) 8_465 . . . ?
Co1 O5 C12 C11 175.9(2) 8_465 . . . ?
Co1 O4 C12 O5 3.0(3) 8_465 . . . ?
Co1 O4 C12 C11 -175.9(2) 8_465 . . . ?
Co1 N3 C22 C15 2.0(3) . . . . ?
Co1 N3 C22 C23 -178.8(2) . . . . ?
Co1 N3 C26 C25 -179.7(3) . . . . ?
Co1 N1 C15 N2 177.20(18) . . . . ?
Co1 N1 C15 C22 -4.3(3) . . . . ?
Co1 N1 C21 C16 -175.4(2) . . . . ?
Co1 N1 C21 C20 3.5(6) . . . . ?
N3 C22 C15 N1 1.5(4) . . . . ?
N3 C22 C15 N2 179.7(3) . . . . ?
N3 C22 C23 C24 -1.5(5) . . . . ?
N3 C26 C25 C24 -1.6(6) . . . . ?
N1 C21 C20 C19 -178.6(4) . . . . ?
N2 C16 C21 N1 0.0(4) . . . . ?
N2 C16 C21 C20 -178.9(3) . . . . ?
N2 C16 C17 C18 179.1(4) . . . . ?
N2 C27 C28 C29 161.7(7) . . . . ?
O3 C8 C9 C10 178.3(5) . . . . ?
O3 C5 C6 C7 178.3(4) . . . . ?
C22 N3 C26 C25 1.1(5) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C15 N1 C21 C16 -0.8(4) . . . . ?
C15 N1 C21 C20 178.0(4) . . . . ?
C15 N2 C16 C21 0.7(4) . . . . ?
C15 N2 C16 C17 179.9(4) . . . . ?
C15 N2 C27 C28 87.5(5) . . . . ?
C15 C22 C23 C24 177.6(3) . . . . ?
C11 C13 C14 C8 0.5(5) . . . . ?
C11 C10 C9 C8 2.4(8) . . . . ?
C12 C11 C13 C14 177.3(3) . . . . ?
C12 C11 C10 C9 -178.8(4) . . . . ?
C13 C11 C12 O5 -164.1(3) . . . . ?
C13 C11 C12 O4 14.9(5) . . . . ?
C13 C11 C10 C9 0.2(7) . . . . ?
C13 C14 C8 O3 -179.6(3) . . . . ?
C13 C14 C8 C9 2.1(6) . . . . ?
C16 N2 C15 N1 -1.3(3) . . . . ?
C16 N2 C15 C22 -179.6(3) . . . . ?
C16 N2 C27 C28 -84.4(5) . . . . ?
C16 C21 C20 C19 0.1(6) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C26 N3 C22 C15 -178.8(2) . . . . ?
C26 N3 C22 C23 0.5(4) . . . . ?
C26 C25 C24 C23 0.5(6) . . . . ?
C14 C8 C9 C10 -3.5(8) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C7 C6 C5 1.6(8) . . . . ?
C3 C2 C1 O1 9.0(5) . . . . ?
C3 C2 C1 O2 -170.5(3) . . . . ?
C3 C2 C7 C6 1.6(7) . . . . ?
C3 C4 C5 O3 -179.4(3) . . . . ?
C3 C4 C5 C6 2.6(6) . . . . ?
C21 N1 C15 N2 1.3(3) . . . . ?
C21 N1 C15 C22 179.8(3) . . . . ?
C21 C16 C17 C18 -2.0(6) . . . . ?
C21 C20 C19 C18 -1.9(6) . . . . ?
C1 C2 C3 C4 173.0(3) . . . . ?
C1 C2 C7 C6 -174.3(4) . . . . ?
C20 C19 C18 C17 1.8(8) . . . . ?
C23 C22 C15 N1 -177.7(3) . . . . ?
C23 C22 C15 N2 0.5(5) . . . . ?
C4 C5 C6 C7 -3.7(8) . . . . ?
C8 O3 C5 C4 110.0(4) . . . . ?
C8 O3 C5 C6 -72.0(6) . . . . ?
C5 O3 C8 C14 175.7(4) . . . . ?
C5 O3 C8 C9 -6.0(7) . . . . ?
C10 C11 C12 O5 14.9(5) . . . . ?
C10 C11 C12 O4 -166.2(4) . . . . ?
C10 C11 C13 C14 -1.7(5) . . . . ?
C17 C16 C21 N1 -179.2(3) . . . . ?
C17 C16 C21 C20 1.9(6) . . . . ?
C7 C2 C3 C4 -2.7(5) . . . . ?
C7 C2 C1 O1 -175.2(3) . . . . ?
C7 C2 C1 O2 5.3(6) . . . . ?
C27 N2 C15 N1 -174.2(3) . . . . ?
C27 N2 C15 C22 7.5(5) . . . . ?
C27 N2 C16 C21 174.3(3) . . . . ?
C27 N2 C16 C17 -6.6(6) . . . . ?
C27 C28 C29 C29 178.1(5) . . . 2_655 ?

_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_x
_database_code_depnum_ccdc_archive 'CCDC 2094213'
loop_
_audit_author_name
_audit_author_address
'tswmyue tswmyue'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H62 Co2 N14 O12, 2(H2 O)'
_chemical_formula_sum            'C76 H66 Co2 N14 O14'
_chemical_formula_weight         1517.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6220(9)
_cell_length_b                   11.7644(9)
_cell_length_c                   23.5657(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.079(6)
_cell_angle_gamma                90
_cell_volume                     3485.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      2.0940
_cell_measurement_theta_max      27.5610
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56420
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         2.371
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6841
_reflns_number_total             10181
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10181
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.076
_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)+(0.0488P)²+2.1482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1313
_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 O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.01
 H1WA-H1WB
 1.39 with sigma of 0.01
 O5-O6 \\sim O5B-O6B
 with sigma of 0.02
 N1-O5 \\sim N1-O6 \\sim N1-O5B \\sim N1-O6B
 with sigma of 0.01
3. Restrained planarity
 N1, C3, O5, O6
 with sigma of 0.1
 N1, C3, O5B, O6B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O5 \\sim O6 \\sim O5B \\sim O6B: within 3.8A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 3.8A
5. Others
 Sof(O5B)=Sof(O6B)=1-FVAR(1)
 Sof(O5)=Sof(O6)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
  C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.89931(2) 0.72836(2) 0.60906(2) 0.03463(9) Uani 1 1 d . . . . .
O1 O 1.1113(2) 0.8843(2) 0.50911(8) 0.1020(9) Uani 1 1 d . . . . .
O2 O 1.01815(14) 0.78055(15) 0.56263(7) 0.0512(4) Uani 1 1 d . . . . .
O3 O 1.18136(14) 0.69634(16) 0.68039(9) 0.0647(5) Uani 1 1 d . . . . .
O4 O 1.00998(12) 0.74476(13) 0.68026(6) 0.0405(3) Uani 1 1 d . . . . .
O5 O 1.1503(5) 0.8603(7) 0.7834(3) 0.101(3) Uani 0.623(6) 1 d D U P A 1
O6 O 1.3113(3) 0.9170(4) 0.77517(19) 0.107(2) Uani 0.623(6) 1 d D U P A 1
O5B O 1.1798(11) 0.8204(6) 0.7764(5) 0.093(4) Uani 0.377(6) 1 d D U P A 2
O6B O 1.2026(7) 0.9797(5) 0.8037(2) 0.111(4) Uani 0.377(6) 1 d D U P A 2
O1W O 0.9926(2) 0.6140(3) 0.77681(12) 0.1103(10) Uani 1 1 d D . . . .
H1WA H 1.046(2) 0.621(5) 0.7989(15) 0.165 Uiso 1 1 d D U . . .
H1WB H 0.995(4) 0.647(4) 0.7462(11) 0.165 Uiso 1 1 d D U . . .
N1 N 1.2094(3) 0.9125(2) 0.76060(12) 0.0808(9) Uani 1 1 d D . . . .
N2 N 0.62790(14) 0.74717(16) 0.69957(8) 0.0432(4) Uani 1 1 d . . . . .
N3 N 0.77712(14) 0.69199(15) 0.66224(7) 0.0364(4) Uani 1 1 d . . . . .
N4 N 0.82528(14) 0.89131(15) 0.62026(8) 0.0384(4) Uani 1 1 d . . . . .
N5 N 0.25966(18) 0.4563(2) 0.52581(8) 0.0551(5) Uani 1 1 d . . . . .
N6 N 0.20382(15) 0.32298(17) 0.46277(8) 0.0432(4) Uani 1 1 d . . . . .
N7 N 0.05193(15) 0.44546(15) 0.40702(8) 0.0398(4) Uani 1 1 d . . . . .
C1 C 1.12433(18) 0.93060(19) 0.60573(10) 0.0415(5) Uani 1 1 d . . . . .
C2 C 1.13735(16) 0.88650(18) 0.66111(9) 0.0364(4) Uani 1 1 d . . . . .
C3 C 1.18602(19) 0.9560(2) 0.70320(11) 0.0477(6) Uani 1 1 d . . . . .
C4 C 1.2185(2) 1.0655(2) 0.69408(14) 0.0622(7) Uani 1 1 d . . . . .
H4 H 1.249331 1.109570 0.723867 0.075 Uiso 1 1 calc R U . . .
C5 C 1.2041(2) 1.1077(2) 0.63957(14) 0.0643(8) Uani 1 1 d . . . . .
H5 H 1.224924 1.181600 0.632092 0.077 Uiso 1 1 calc R U . . .
C6 C 1.1585(2) 1.0404(2) 0.59577(12) 0.0558(6) Uani 1 1 d . . . . .
H6 H 1.150681 1.069382 0.558921 0.067 Uiso 1 1 calc R U . . .
C7 C 1.0796(2) 0.8608(2) 0.55477(10) 0.0462(5) Uani 1 1 d . . . . .
C8 C 1.10808(17) 0.76495(19) 0.67474(9) 0.0378(4) Uani 1 1 d . . . . .
C9 C 0.71437(16) 0.77900(18) 0.67222(9) 0.0358(4) Uani 1 1 d . . . . .
C10 C 0.63587(19) 0.6306(2) 0.70667(10) 0.0451(5) Uani 1 1 d . . . . .
C11 C 0.5693(2) 0.5518(3) 0.73007(12) 0.0603(7) Uani 1 1 d . . . . .
H11 H 0.507806 0.574159 0.746068 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5989(2) 0.4405(3) 0.72826(13) 0.0659(8) Uani 1 1 d . . . . .
H12 H 0.556457 0.385543 0.743355 0.079 Uiso 1 1 calc R U . . .
C13 C 0.6907(2) 0.4069(2) 0.70450(11) 0.0597(7) Uani 1 1 d . . . . .
H13 H 0.707229 0.329900 0.703881 0.072 Uiso 1 1 calc R U . . .
C14 C 0.7582(2) 0.4830(2) 0.68182(10) 0.0505(6) Uani 1 1 d . . . . .
H14 H 0.820216 0.459543 0.666674 0.061 Uiso 1 1 calc R U . . .
C15 C 0.72860(18) 0.59756(19) 0.68279(9) 0.0400(5) Uani 1 1 d . . . . .
C16 C 0.74254(17) 0.89322(18) 0.65298(9) 0.0369(4) Uani 1 1 d . . . . .
C17 C 0.69193(19) 0.9928(2) 0.66545(11) 0.0464(5) Uani 1 1 d . . . . .
H17 H 0.636097 0.992331 0.688688 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7257(2) 1.0929(2) 0.64282(12) 0.0579(7) Uani 1 1 d . . . . .
H18 H 0.693134 1.161220 0.650936 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8075(2) 1.0916(2) 0.60827(12) 0.0592(7) Uani 1 1 d . . . . .
H19 H 0.830210 1.158243 0.591969 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8552(2) 0.9894(2) 0.59828(11) 0.0485(6) Uani 1 1 d . . . . .
H20 H 0.911049 0.988629 0.575061 0.058 Uiso 1 1 calc R U . . .
C21 C 0.53023(19) 0.8118(2) 0.70863(12) 0.0546(6) Uani 1 1 d . . . . .
H21A H 0.549945 0.883093 0.727409 0.066 Uiso 1 1 calc R U . . .
H21B H 0.488186 0.768787 0.733642 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4632(2) 0.8365(2) 0.65356(13) 0.0591(7) Uani 1 1 d . . . . .
H22A H 0.502435 0.886677 0.630344 0.071 Uiso 1 1 calc R U . . .
H22B H 0.399024 0.875902 0.662195 0.071 Uiso 1 1 calc R U . . .
C23 C 0.4325(2) 0.7302(2) 0.61977(13) 0.0611(7) Uani 1 1 d . . . . .
H23A H 0.496719 0.689837 0.612056 0.073 Uiso 1 1 calc R U . . .
H23B H 0.391867 0.680887 0.642731 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3676(2) 0.7539(3) 0.56385(14) 0.0646(8) Uani 1 1 d . . . . .
H24A H 0.405821 0.807540 0.541938 0.078 Uiso 1 1 calc R U . . .
H24B H 0.300775 0.788869 0.571581 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3448(2) 0.6468(3) 0.52863(12) 0.0665(8) Uani 1 1 d . . . . .
H25A H 0.310122 0.667634 0.491706 0.080 Uiso 1 1 calc R U . . .
H25B H 0.411408 0.609738 0.522484 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2743(3) 0.5642(3) 0.55757(11) 0.0662(8) Uani 1 1 d . . . . .
H26A H 0.305994 0.548452 0.595772 0.079 Uiso 1 1 calc R U . . .
H26B H 0.205412 0.598978 0.560761 0.079 Uiso 1 1 calc R U . . .
C27 C 0.18939(17) 0.4286(2) 0.48020(9) 0.0402(5) Uani 1 1 d . . . . .
C28 C 0.3235(2) 0.3616(3) 0.53786(10) 0.0569(7) Uani 1 1 d . . . . .
C29 C 0.4070(3) 0.3420(4) 0.57933(13) 0.0841(11) Uani 1 1 d . . . . .
H29 H 0.430009 0.397684 0.605567 0.101 Uiso 1 1 calc R U . . .
C30 C 0.4530(3) 0.2382(4) 0.57979(15) 0.0960(13) Uani 1 1 d . . . . .
H30 H 0.509288 0.222483 0.606828 0.115 Uiso 1 1 calc R U . . .
C31 C 0.4184(3) 0.1543(4) 0.54083(14) 0.0851(11) Uani 1 1 d . . . . .
H31 H 0.452294 0.084060 0.542730 0.102 Uiso 1 1 calc R U . . .
C32 C 0.3349(2) 0.1717(3) 0.49918(12) 0.0667(8) Uani 1 1 d . . . . .
H32 H 0.311986 0.115138 0.473397 0.080 Uiso 1 1 calc R U . . .
C33 C 0.28733(19) 0.2792(2) 0.49826(10) 0.0509(6) Uani 1 1 d . . . . .
C34 C 0.10628(18) 0.49988(19) 0.45073(9) 0.0420(5) Uani 1 1 d . . . . .
C35 C 0.0821(2) 0.6101(2) 0.46427(12) 0.0571(7) Uani 1 1 d . . . . .
H35 H 0.120509 0.646401 0.494530 0.069 Uiso 1 1 calc R U . . .
C36 C 0.0012(2) 0.6665(2) 0.43305(13) 0.0635(8) Uani 1 1 d . . . . .
H36 H -0.015539 0.741008 0.441939 0.076 Uiso 1 1 calc R U . . .
C37 C -0.0550(2) 0.6107(2) 0.38819(13) 0.0596(7) Uani 1 1 d . . . . .
H37 H -0.110282 0.646525 0.366373 0.072 Uiso 1 1 calc R U . . .
C38 C -0.0264(2) 0.50008(19) 0.37685(11) 0.0472(5) Uani 1 1 d . . . . .
H38 H -0.063565 0.462094 0.346733 0.057 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 2.0285(16) . ?
Co1 O4 2.0949(15) . ?
Co1 N3 2.1152(17) . ?
Co1 N4 2.1590(18) . ?
Co1 N6 2.1296(18) 3_666 ?
Co1 N7 2.1784(18) 3_666 ?
O1 C7 1.213(3) . ?
O2 C7 1.246(3) . ?
O3 C8 1.226(3) . ?
O4 C8 1.279(3) . ?
O5 N1 1.136(5) . ?
O6 N1 1.302(4) . ?
O5B N1 1.215(6) . ?
O6B N1 1.296(5) . ?
O1W H1WA 0.820(10) . ?
O1W H1WB 0.824(10) . ?
N1 C3 1.452(4) . ?
N2 C9 1.368(3) . ?
N2 C10 1.384(3) . ?
N2 C21 1.480(3) . ?
N3 C9 1.328(3) . ?
N3 C15 1.377(3) . ?
N4 C16 1.352(3) . ?
N4 C20 1.333(3) . ?
N5 C26 1.477(3) . ?
N5 C27 1.371(3) . ?
N5 C28 1.389(4) . ?
N6 C27 1.327(3) . ?
N6 C33 1.386(3) . ?
N7 C34 1.348(3) . ?
N7 C38 1.331(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.389(3) . ?
C1 C7 1.522(3) . ?
C2 C3 1.386(3) . ?
C2 C8 1.518(3) . ?
C3 C4 1.374(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9300 . ?
C9 C16 1.472(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.398(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.400(3) . ?
C16 C17 1.378(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.513(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.515(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.515(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.522(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.519(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C34 1.469(3) . ?
C28 C29 1.391(4) . ?
C28 C33 1.395(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.351(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(4) . ?
C34 C35 1.375(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(3) . ?
C38 H38 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 O4 86.09(6) . . ?
O2 Co1 N3 173.49(7) . . ?
O2 Co1 N4 98.39(7) . . ?
O2 Co1 N6 94.94(7) . 3_666 ?
O2 Co1 N7 87.50(7) . 3_666 ?
O4 Co1 N3 90.78(6) . . ?
O4 Co1 N4 94.91(6) . . ?
O4 Co1 N6 168.56(7) . 3_666 ?
O4 Co1 N7 92.70(6) . 3_666 ?
N3 Co1 N4 76.18(7) . . ?
N3 Co1 N6 89.26(7) . 3_666 ?
N3 Co1 N7 98.35(7) . 3_666 ?
N4 Co1 N7 170.67(7) . 3_666 ?
N6 Co1 N4 96.21(7) 3_666 . ?
N6 Co1 N7 75.97(7) 3_666 3_666 ?
C7 O2 Co1 144.03(15) . . ?
C8 O4 Co1 121.24(13) . . ?
H1WA O1W H1WB 114.8(19) . . ?
O5 N1 O6 124.9(5) . . ?
O5 N1 C3 122.8(5) . . ?
O6 N1 C3 110.2(3) . . ?
O5B N1 O6B 105.0(6) . . ?
O5B N1 C3 123.9(6) . . ?
O6B N1 C3 119.5(4) . . ?
C9 N2 C10 106.00(19) . . ?
C9 N2 C21 129.5(2) . . ?
C10 N2 C21 123.0(2) . . ?
C9 N3 Co1 115.25(14) . . ?
C9 N3 C15 105.59(17) . . ?
C15 N3 Co1 137.90(15) . . ?
C16 N4 Co1 116.67(14) . . ?
C20 N4 Co1 125.50(15) . . ?
C20 N4 C16 117.83(19) . . ?
C27 N5 C26 130.1(3) . . ?
C27 N5 C28 107.1(2) . . ?
C28 N5 C26 122.8(2) . . ?
C27 N6 Co1 114.89(15) . 3_666 ?
C27 N6 C33 106.2(2) . . ?
C33 N6 Co1 138.87(18) . 3_666 ?
C34 N7 Co1 116.51(15) . 3_666 ?
C38 N7 Co1 124.63(15) . 3_666 ?
C38 N7 C34 118.9(2) . . ?
C2 C1 C7 122.69(19) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 C7 117.9(2) . . ?
C1 C2 C8 122.37(18) . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 C8 120.3(2) . . ?
C2 C3 N1 120.0(2) . . ?
C4 C3 N1 115.9(2) . . ?
C4 C3 C2 124.1(2) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
O1 C7 O2 124.3(2) . . ?
O1 C7 C1 116.7(2) . . ?
O2 C7 C1 118.9(2) . . ?
O3 C8 O4 126.5(2) . . ?
O3 C8 C2 116.6(2) . . ?
O4 C8 C2 116.90(19) . . ?
N2 C9 C16 128.3(2) . . ?
N3 C9 N2 112.68(19) . . ?
N3 C9 C16 119.02(18) . . ?
N2 C10 C11 131.7(2) . . ?
N2 C10 C15 106.33(19) . . ?
C11 C10 C15 121.9(2) . . ?
C10 C11 H11 121.7 . . ?
C12 C11 C10 116.6(3) . . ?
C12 C11 H11 121.7 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 121.8 . . ?
C13 C14 C15 116.4(3) . . ?
C15 C14 H14 121.8 . . ?
N3 C15 C10 109.4(2) . . ?
N3 C15 C14 130.0(2) . . ?
C10 C15 C14 120.6(2) . . ?
N4 C16 C9 112.35(18) . . ?
N4 C16 C17 122.1(2) . . ?
C17 C16 C9 125.5(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.7(2) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.5(2) . . ?
C20 C19 H19 120.8 . . ?
N4 C20 C19 123.2(2) . . ?
N4 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
N2 C21 H21A 109.1 . . ?
N2 C21 H21B 109.1 . . ?
N2 C21 C22 112.6(2) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 112.9(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.4(3) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.5(3) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 112.0(2) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
N5 C26 C25 112.0(2) . . ?
N5 C26 H26A 109.2 . . ?
N5 C26 H26B 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N5 C27 C34 128.4(2) . . ?
N6 C27 N5 111.6(2) . . ?
N6 C27 C34 120.02(19) . . ?
N5 C28 C29 131.8(3) . . ?
N5 C28 C33 105.7(2) . . ?
C29 C28 C33 122.5(3) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 C28 117.0(3) . . ?
C30 C29 H29 121.5 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.7(3) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.4(4) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 121.9 . . ?
C31 C32 C33 116.2(3) . . ?
C33 C32 H32 121.9 . . ?
N6 C33 C28 109.4(2) . . ?
N6 C33 C32 130.4(3) . . ?
C28 C33 C32 120.2(2) . . ?
N7 C34 C27 112.60(19) . . ?
N7 C34 C35 121.1(2) . . ?
C35 C34 C27 126.3(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(2) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 H37 121.0 . . ?
N7 C38 C37 123.1(2) . . ?
N7 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WB O4 0.824(10) 1.953(13) 2.771(3) 172(5) . yes
C4 H4 O3 0.93 2.56 3.472(3) 167.3 2_756 yes
C4 H4 O5B 0.93 2.64 3.312(10) 130.0 2_756 yes
C17 H17 O1W 0.93 2.36 3.142(3) 141.2 2_656 yes
C20 H20 O1 0.93 2.48 2.997(3) 115.2 3_776 yes
C26 H26A O6B 0.97 2.51 3.404(6) 152.5 2_646 yes
C32 H32 N4 0.93 2.68 3.399(4) 134.3 3_666 yes
C37 H37 O6 0.93 2.40 3.042(5) 125.6 4_475 yes
C38 H38 O3 0.93 2.43 3.243(3) 145.5 3_666 yes
C38 H38 O4 0.93 2.62 3.194(3) 120.5 3_666 yes
C38 H38 O6 0.93 2.62 3.166(4) 117.7 4_475 yes

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 C7 O1 -147.5(3) . . . . ?
Co1 O2 C7 C1 36.4(4) . . . . ?
Co1 O4 C8 O3 -103.5(2) . . . . ?
Co1 O4 C8 C2 77.9(2) . . . . ?
Co1 N3 C9 N2 170.90(14) . . . . ?
Co1 N3 C9 C16 -8.2(2) . . . . ?
Co1 N3 C15 C10 -167.08(16) . . . . ?
Co1 N3 C15 C14 12.0(4) . . . . ?
Co1 N4 C16 C9 -3.6(2) . . . . ?
Co1 N4 C16 C17 176.94(17) . . . . ?
Co1 N4 C20 C19 -177.8(2) . . . . ?
Co1 N6 C27 N5 -178.89(14) 3_666 . . . ?
Co1 N6 C27 C34 0.7(3) 3_666 . . . ?
Co1 N6 C33 C28 178.11(18) 3_666 . . . ?
Co1 N6 C33 C32 -2.3(4) 3_666 . . . ?
Co1 N7 C34 C27 -0.7(2) 3_666 . . . ?
Co1 N7 C34 C35 179.68(18) 3_666 . . . ?
Co1 N7 C38 C37 -179.8(2) 3_666 . . . ?
O5 N1 C3 C2 -44.5(7) . . . . ?
O5 N1 C3 C4 137.9(6) . . . . ?
O6 N1 C3 C2 119.9(3) . . . . ?
O6 N1 C3 C4 -57.8(4) . . . . ?
O5B N1 C3 C2 -7.4(9) . . . . ?
O5B N1 C3 C4 174.9(8) . . . . ?
O6B N1 C3 C2 -145.1(5) . . . . ?
O6B N1 C3 C4 37.2(6) . . . . ?
N1 C3 C4 C5 176.0(3) . . . . ?
N2 C9 C16 N4 -171.1(2) . . . . ?
N2 C9 C16 C17 8.3(4) . . . . ?
N2 C10 C11 C12 177.3(3) . . . . ?
N2 C10 C15 N3 0.8(3) . . . . ?
N2 C10 C15 C14 -178.4(2) . . . . ?
N2 C21 C22 C23 56.2(3) . . . . ?
N3 C9 C16 N4 7.9(3) . . . . ?
N3 C9 C16 C17 -172.7(2) . . . . ?
N4 C16 C17 C18 1.3(4) . . . . ?
N5 C27 C34 N7 179.5(2) . . . . ?
N5 C27 C34 C35 -0.9(4) . . . . ?
N5 C28 C29 C30 179.6(3) . . . . ?
N5 C28 C33 N6 0.3(3) . . . . ?
N5 C28 C33 C32 -179.3(2) . . . . ?
N6 C27 C34 N7 0.0(3) . . . . ?
N6 C27 C34 C35 179.6(2) . . . . ?
N7 C34 C35 C36 0.1(4) . . . . ?
C1 C2 C3 N1 -175.2(2) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
C1 C2 C8 O3 100.0(3) . . . . ?
C1 C2 C8 O4 -81.3(3) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C1 C7 O1 -149.6(3) . . . . ?
C2 C1 C7 O2 26.8(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C3 C2 C8 O3 -75.2(3) . . . . ?
C3 C2 C8 O4 103.5(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C6 C1 C2 C8 -176.3(2) . . . . ?
C6 C1 C7 O1 26.9(4) . . . . ?
C6 C1 C7 O2 -156.7(2) . . . . ?
C7 C1 C2 C3 175.4(2) . . . . ?
C7 C1 C2 C8 0.2(3) . . . . ?
C7 C1 C6 C5 -177.4(2) . . . . ?
C8 C2 C3 N1 0.1(4) . . . . ?
C8 C2 C3 C4 177.6(2) . . . . ?
C9 N2 C10 C11 -177.8(3) . . . . ?
C9 N2 C10 C15 0.1(2) . . . . ?
C9 N2 C21 C22 65.7(3) . . . . ?
C9 N3 C15 C10 -1.3(2) . . . . ?
C9 N3 C15 C14 177.8(2) . . . . ?
C9 C16 C17 C18 -178.1(2) . . . . ?
C10 N2 C9 N3 -0.9(2) . . . . ?
C10 N2 C9 C16 178.1(2) . . . . ?
C10 N2 C21 C22 -98.4(3) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C10 C15 N3 178.9(2) . . . . ?
C11 C10 C15 C14 -0.3(4) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C13 C14 C15 N3 -178.0(2) . . . . ?
C13 C14 C15 C10 1.0(3) . . . . ?
C15 N3 C9 N2 1.4(2) . . . . ?
C15 N3 C9 C16 -177.69(18) . . . . ?
C15 C10 C11 C12 -0.3(4) . . . . ?
C16 N4 C20 C19 1.3(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 -1.4(4) . . . . ?
C18 C19 C20 N4 0.5(4) . . . . ?
C20 N4 C16 C9 177.2(2) . . . . ?
C20 N4 C16 C17 -2.2(3) . . . . ?
C21 N2 C9 N3 -167.2(2) . . . . ?
C21 N2 C9 C16 11.9(4) . . . . ?
C21 N2 C10 C11 -10.4(4) . . . . ?
C21 N2 C10 C15 167.4(2) . . . . ?
C21 C22 C23 C24 -178.6(2) . . . . ?
C22 C23 C24 C25 175.7(2) . . . . ?
C23 C24 C25 C26 65.2(4) . . . . ?
C24 C25 C26 N5 -175.1(3) . . . . ?
C26 N5 C27 N6 178.1(2) . . . . ?
C26 N5 C27 C34 -1.5(4) . . . . ?
C26 N5 C28 C29 2.3(4) . . . . ?
C26 N5 C28 C33 -178.3(2) . . . . ?
C27 N5 C26 C25 -83.7(3) . . . . ?
C27 N5 C28 C29 -179.8(3) . . . . ?
C27 N5 C28 C33 -0.4(3) . . . . ?
C27 N6 C33 C28 -0.1(3) . . . . ?
C27 N6 C33 C32 179.5(3) . . . . ?
C27 C34 C35 C36 -179.5(2) . . . . ?
C28 N5 C26 C25 93.7(3) . . . . ?
C28 N5 C27 N6 0.4(3) . . . . ?
C28 N5 C27 C34 -179.1(2) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
C29 C28 C33 N6 179.8(2) . . . . ?
C29 C28 C33 C32 0.1(4) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 N6 -180.0(3) . . . . ?
C31 C32 C33 C28 -0.4(4) . . . . ?
C33 N6 C27 N5 -0.2(2) . . . . ?
C33 N6 C27 C34 179.41(19) . . . . ?
C33 C28 C29 C30 0.3(5) . . . . ?
C34 N7 C38 C37 0.0(4) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 N7 0.2(4) . . . . ?
C38 N7 C34 C27 179.51(19) . . . . ?
C38 N7 C34 C35 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
