# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2083867'
loop_
_audit_author_name
_audit_author_address
'Liming Fan'
;North University of China
China
;
_audit_update_record             
;
2021-05-15 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H19 Co N4 O4, H2 O'
_chemical_formula_sum            'C29 H21 Co N4 O5'
_chemical_formula_weight         564.43

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3161(3)
_cell_length_b                   14.7176(4)
_cell_length_c                   16.3208(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.968(3)
_cell_angle_gamma                90
_cell_volume                     2447.67(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9295
_cell_measurement_theta_min      3.7270
_cell_measurement_theta_max      27.9610

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.751
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51554
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5607
_reflns_number_gt                4370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+2.9062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5607
_refine_ls_number_parameters     352
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.55711(4) 0.36419(2) 1.03127(2) 0.02546(12) Uani 1 1 d . . . . .
O1 O 0.6303(2) 0.45426(14) 0.95555(11) 0.0385(5) Uani 1 1 d . . . . .
O1W O 0.4808(5) 0.2199(2) 0.7472(2) 0.1088(14) Uani 1 1 d . . . . .
H1WA H 0.472320 0.166091 0.728124 0.163 Uiso 1 1 d R U . . .
H1WB H 0.495410 0.254481 0.708004 0.163 Uiso 1 1 d R U . . .
O2 O 0.5324(2) 0.56909(14) 0.88086(11) 0.0380(5) Uani 1 1 d . . . . .
O3 O 0.5175(2) 0.26820(12) 0.58604(12) 0.0372(5) Uani 1 1 d . . . . .
O4 O 0.6154(2) 0.26505(13) 0.47642(13) 0.0371(5) Uani 1 1 d . . . . .
N1 N 0.3794(2) 0.35014(16) 0.94768(14) 0.0335(5) Uani 1 1 d . . . . .
N2 N 0.2431(2) 0.33821(18) 0.82980(14) 0.0357(6) Uani 1 1 d . . . . .
N3 N -0.1262(2) 0.39306(16) 0.23122(14) 0.0328(5) Uani 1 1 d . . . . .
N4 N -0.2626(2) 0.38197(16) 0.11338(14) 0.0331(5) Uani 1 1 d . . . . .
C1 C 0.6021(3) 0.49902(19) 0.89001(16) 0.0307(6) Uani 1 1 d . . . . .
C2 C 0.5922(3) 0.48684(18) 0.73451(16) 0.0307(6) Uani 1 1 d . . . . .
H2 H 0.524355 0.529068 0.727320 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6534(3) 0.46335(18) 0.81455(16) 0.0315(6) Uani 1 1 d . . . . .
C4 C 0.7590(3) 0.4033(2) 0.82369(18) 0.0396(7) Uani 1 1 d . . . . .
H4 H 0.799197 0.385891 0.876344 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8036(3) 0.3695(2) 0.75415(19) 0.0410(7) Uani 1 1 d . . . . .
H5 H 0.876304 0.331339 0.760342 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7411(3) 0.3921(2) 0.67500(17) 0.0341(6) Uani 1 1 d . U . . .
H6 H 0.771361 0.370216 0.627963 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6321(2) 0.44818(15) 0.66866(15) 0.0226(5) Uani 1 1 d . U . . .
C8 C 0.5617(3) 0.47346(17) 0.58022(14) 0.0239(5) Uani 1 1 d . . . . .
C9 C 0.5372(2) 0.40902(17) 0.51558(15) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.4770(3) 0.43657(17) 0.43745(15) 0.0261(5) Uani 1 1 d . . . . .
H10 H 0.461754 0.393603 0.395256 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5608(3) 0.30804(17) 0.52789(15) 0.0266(5) Uani 1 1 d . . . . .
C12 C 0.3665(3) 0.3560(2) 0.86644(17) 0.0378(7) Uani 1 1 d . . . . .
H12 H 0.434697 0.370734 0.837686 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2582(3) 0.3264(3) 0.96376(19) 0.0482(8) Uani 1 1 d . . . . .
H13 H 0.237064 0.317067 1.016474 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1733(3) 0.3184(3) 0.8926(2) 0.0518(9) Uani 1 1 d . . . . .
H14 H 0.085117 0.302621 0.887119 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1955(3) 0.3429(2) 0.74247(17) 0.0350(6) Uani 1 1 d . . . . .
C16 C 0.1091(3) 0.2782(2) 0.70542(19) 0.0445(8) Uani 1 1 d . . . . .
H16 H 0.084814 0.229708 0.736300 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0586(3) 0.2857(2) 0.62178(18) 0.0442(8) Uani 1 1 d . . . . .
H17 H -0.000235 0.242091 0.597243 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0938(3) 0.35636(19) 0.57415(16) 0.0325(6) Uani 1 1 d . . . . .
C19 C 0.1885(3) 0.4166(2) 0.61152(18) 0.0445(8) Uani 1 1 d . . . . .
H19 H 0.219013 0.461992 0.579778 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2384(3) 0.4104(2) 0.69538(19) 0.0442(8) Uani 1 1 d . . . . .
H20 H 0.300868 0.451908 0.719561 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0358(3) 0.36589(19) 0.48495(16) 0.0322(6) Uani 1 1 d . . . . .
C22 C -0.0899(3) 0.3334(2) 0.45493(17) 0.0357(6) Uani 1 1 d . . . . .
H22 H -0.138206 0.305208 0.491276 0.043 Uiso 1 1 calc R U . . .
C23 C -0.1442(3) 0.3423(2) 0.37178(17) 0.0363(7) Uani 1 1 d . . . . .
H23 H -0.228287 0.320662 0.352997 0.044 Uiso 1 1 calc R U . . .
C24 C -0.0725(3) 0.38341(19) 0.31721(16) 0.0322(6) Uani 1 1 d . . . . .
C25 C 0.0527(3) 0.4161(2) 0.34584(18) 0.0421(7) Uani 1 1 d . . . . .
H25 H 0.101145 0.443868 0.309292 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1052(3) 0.4074(2) 0.42873(18) 0.0435(8) Uani 1 1 d . . . . .
H26 H 0.188919 0.429832 0.447318 0.052 Uiso 1 1 calc R U . . .
C27 C -0.2412(3) 0.3594(2) 0.19190(17) 0.0357(6) Uani 1 1 d . . . . .
H27 H -0.298327 0.324456 0.217582 0.043 Uiso 1 1 calc R U . . .
C28 C -0.0726(3) 0.4410(3) 0.1723(2) 0.0507(9) Uani 1 1 d . . . . .
H28 H 0.006650 0.472300 0.179982 0.061 Uiso 1 1 calc R U . . .
C29 C -0.1582(3) 0.4335(2) 0.10107(19) 0.0479(8) Uani 1 1 d . . . . .
H29 H -0.147163 0.459914 0.050829 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 O1 2.036(2) . ?
Co1 O2 2.0704(19) 3_667 ?
Co1 N1 2.118(2) . ?
Co1 N4 2.132(2) 1_656 ?
Co1 O3 2.208(2) 4_566 ?
Co1 O4 2.224(2) 4_566 ?
O1 C1 1.251(3) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 C1 1.253(3) . ?
O3 C11 1.255(3) . ?
O4 C11 1.253(3) . ?
N1 C12 1.315(4) . ?
N1 C13 1.362(4) . ?
N2 C12 1.345(4) . ?
N2 C14 1.372(4) . ?
N2 C15 1.435(3) . ?
N3 C27 1.352(3) . ?
N3 C28 1.376(4) . ?
N3 C24 1.433(3) . ?
N4 C27 1.309(3) . ?
N4 C29 1.358(4) . ?
C1 C3 1.509(4) . ?
C2 C7 1.336(4) . ?
C2 C3 1.403(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.556(3) . ?
C8 C10 1.400(3) 3_666 ?
C8 C9 1.412(3) . ?
C9 C10 1.389(3) . ?
C9 C11 1.514(3) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.346(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.371(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(4) . ?
C18 C21 1.492(4) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.390(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(4) . ?
C25 C26 1.383(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.350(4) . ?
C28 H28 0.9300 . ?
C29 H29 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
O1 Co1 O2 111.06(9) . 3_667 ?
O1 Co1 N1 92.20(9) . . ?
O2 Co1 N1 93.31(9) 3_667 . ?
O1 Co1 N4 86.09(9) . 1_656 ?
O2 Co1 N4 86.90(9) 3_667 1_656 ?
N1 Co1 N4 178.24(9) . 1_656 ?
O1 Co1 O3 158.38(8) . 4_566 ?
O2 Co1 O3 90.43(8) 3_667 4_566 ?
N1 Co1 O3 88.76(9) . 4_566 ?
N4 Co1 O3 92.99(8) 1_656 4_566 ?
O1 Co1 O4 99.40(8) . 4_566 ?
O2 Co1 O4 149.54(8) 3_667 4_566 ?
N1 Co1 O4 85.32(9) . 4_566 ?
N4 Co1 O4 95.39(9) 1_656 4_566 ?
O3 Co1 O4 59.14(7) 4_566 4_566 ?
C1 O1 Co1 143.4(2) . . ?
H1WA O1W H1WB 107.6 . . ?
C1 O2 Co1 128.14(17) . 3_667 ?
C11 O3 Co1 89.78(16) . 4_565 ?
C11 O4 Co1 89.08(16) . 4_565 ?
C12 N1 C13 105.1(2) . . ?
C12 N1 Co1 125.8(2) . . ?
C13 N1 Co1 128.99(19) . . ?
C12 N2 C14 106.2(2) . . ?
C12 N2 C15 125.9(3) . . ?
C14 N2 C15 127.9(3) . . ?
C27 N3 C28 105.9(2) . . ?
C27 N3 C24 127.2(2) . . ?
C28 N3 C24 126.8(2) . . ?
C27 N4 C29 105.6(2) . . ?
C27 N4 Co1 125.6(2) . 1_454 ?
C29 N4 Co1 127.58(19) . 1_454 ?
O1 C1 O2 126.0(3) . . ?
O1 C1 C3 116.8(2) . . ?
O2 C1 C3 117.2(2) . . ?
C7 C2 C3 119.6(3) . . ?
C7 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C1 120.1(2) . . ?
C2 C3 C1 120.7(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C2 C7 C6 122.8(2) . . ?
C2 C7 C8 119.1(2) . . ?
C6 C7 C8 117.9(2) . . ?
C10 C8 C9 118.0(2) 3_666 . ?
C10 C8 C7 119.6(2) 3_666 . ?
C9 C8 C7 122.4(2) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 C11 116.6(2) . . ?
C8 C9 C11 123.6(2) . . ?
C9 C10 C8 122.5(2) . 3_666 ?
C9 C10 H10 118.7 . . ?
C8 C10 H10 118.7 3_666 . ?
O4 C11 O3 121.4(2) . . ?
O4 C11 C9 119.1(2) . . ?
O3 C11 C9 119.3(2) . . ?
N1 C12 N2 112.0(3) . . ?
N1 C12 H12 124.0 . . ?
N2 C12 H12 124.0 . . ?
C14 C13 N1 110.4(3) . . ?
C14 C13 H13 124.8 . . ?
N1 C13 H13 124.8 . . ?
C13 C14 N2 106.2(3) . . ?
C13 C14 H14 126.9 . . ?
N2 C14 H14 126.9 . . ?
C20 C15 C16 119.9(3) . . ?
C20 C15 N2 120.1(3) . . ?
C16 C15 N2 120.0(3) . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 C21 121.3(3) . . ?
C19 C18 C21 121.1(3) . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 119.8(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C26 C21 C22 117.7(2) . . ?
C26 C21 C18 121.0(3) . . ?
C22 C21 C18 121.3(3) . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 N3 120.7(2) . . ?
C25 C24 N3 119.5(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
N4 C27 N3 111.9(3) . . ?
N4 C27 H27 124.0 . . ?
N3 C27 H27 124.0 . . ?
C29 C28 N3 106.3(3) . . ?
C29 C28 H28 126.9 . . ?
N3 C28 H28 126.9 . . ?
C28 C29 N4 110.2(3) . . ?
C28 C29 H29 124.9 . . ?
N4 C29 H29 124.9 . . ?

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 75.1(4) . . . . ?
Co1 O1 C1 C3 -102.8(4) . . . . ?
Co1 O2 C1 O1 0.9(4) 3_667 . . . ?
Co1 O2 C1 C3 178.84(18) 3_667 . . . ?
C7 C2 C3 C4 3.0(4) . . . . ?
C7 C2 C3 C1 -174.1(3) . . . . ?
O1 C1 C3 C4 -20.1(4) . . . . ?
O2 C1 C3 C4 161.8(3) . . . . ?
O1 C1 C3 C2 157.1(3) . . . . ?
O2 C1 C3 C2 -21.1(4) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C1 C3 C4 C5 178.7(3) . . . . ?
C3 C4 C5 C6 -2.6(5) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C3 C2 C7 C6 -6.8(4) . . . . ?
C3 C2 C7 C8 178.9(2) . . . . ?
C5 C6 C7 C2 5.7(4) . . . . ?
C5 C6 C7 C8 -179.9(3) . . . . ?
C2 C7 C8 C10 38.9(4) . . . 3_666 ?
C6 C7 C8 C10 -135.7(3) . . . 3_666 ?
C2 C7 C8 C9 -142.4(3) . . . . ?
C6 C7 C8 C9 43.0(4) . . . . ?
C10 C8 C9 C10 0.4(4) 3_666 . . . ?
C7 C8 C9 C10 -178.3(2) . . . . ?
C10 C8 C9 C11 -173.5(2) 3_666 . . . ?
C7 C8 C9 C11 7.9(4) . . . . ?
C8 C9 C10 C8 -0.4(4) . . . 3_666 ?
C11 C9 C10 C8 173.9(2) . . . 3_666 ?
Co1 O4 C11 O3 7.9(3) 4_565 . . . ?
Co1 O4 C11 C9 -167.3(2) 4_565 . . . ?
Co1 O3 C11 O4 -7.9(3) 4_565 . . . ?
Co1 O3 C11 C9 167.3(2) 4_565 . . . ?
C10 C9 C11 O4 50.0(3) . . . . ?
C8 C9 C11 O4 -136.0(3) . . . . ?
C10 C9 C11 O3 -125.3(3) . . . . ?
C8 C9 C11 O3 48.7(4) . . . . ?
C13 N1 C12 N2 0.7(4) . . . . ?
Co1 N1 C12 N2 175.95(19) . . . . ?
C14 N2 C12 N1 -0.9(4) . . . . ?
C15 N2 C12 N1 177.0(3) . . . . ?
C12 N1 C13 C14 -0.2(4) . . . . ?
Co1 N1 C13 C14 -175.3(3) . . . . ?
N1 C13 C14 N2 -0.3(4) . . . . ?
C12 N2 C14 C13 0.7(4) . . . . ?
C15 N2 C14 C13 -177.1(3) . . . . ?
C12 N2 C15 C20 -38.2(5) . . . . ?
C14 N2 C15 C20 139.3(4) . . . . ?
C12 N2 C15 C16 140.2(3) . . . . ?
C14 N2 C15 C16 -42.4(5) . . . . ?
C20 C15 C16 C17 -4.8(5) . . . . ?
N2 C15 C16 C17 176.9(3) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C19 4.2(5) . . . . ?
C16 C17 C18 C21 -177.9(3) . . . . ?
C17 C18 C19 C20 -5.0(5) . . . . ?
C21 C18 C19 C20 177.1(3) . . . . ?
C16 C15 C20 C19 4.0(5) . . . . ?
N2 C15 C20 C19 -177.6(3) . . . . ?
C18 C19 C20 C15 1.0(5) . . . . ?
C17 C18 C21 C26 -151.3(3) . . . . ?
C19 C18 C21 C26 26.5(5) . . . . ?
C17 C18 C21 C22 28.5(4) . . . . ?
C19 C18 C21 C22 -153.6(3) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
C18 C21 C22 C23 180.0(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C22 C23 C24 N3 179.8(3) . . . . ?
C27 N3 C24 C23 -5.6(5) . . . . ?
C28 N3 C24 C23 172.2(3) . . . . ?
C27 N3 C24 C25 174.6(3) . . . . ?
C28 N3 C24 C25 -7.5(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
N3 C24 C25 C26 179.8(3) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
C18 C21 C26 C25 179.6(3) . . . . ?
C29 N4 C27 N3 -0.9(4) . . . . ?
Co1 N4 C27 N3 -169.19(19) 1_454 . . . ?
C28 N3 C27 N4 0.6(4) . . . . ?
C24 N3 C27 N4 178.8(3) . . . . ?
C27 N3 C28 C29 0.0(4) . . . . ?
C24 N3 C28 C29 -178.2(3) . . . . ?
N3 C28 C29 N4 -0.5(4) . . . . ?
C27 N4 C29 C28 0.9(4) . . . . ?
Co1 N4 C29 C28 168.9(2) 1_454 . . . ?

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 H1WA O2 0.85 2.28 3.037(4) 149.2 2_646 yes
O1W H1WB O3 0.85 2.05 2.808(4) 148.3 . yes

_refine_diff_density_max         0.913
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.071



