# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2262133'
loop_
_audit_author_name
_audit_author_address
'Boris-Marko Kukovec'
;University of Split, Faculty of Chemistry and Technology
Croatia
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-07-25 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         ?
_chemical_formula_sum            'C30 H41 Co N7 O11'
_chemical_formula_weight         734.63

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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   20.5700(18)
_cell_length_b                   10.3975(11)
_cell_length_c                   16.1785(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3460.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9832
_cell_measurement_theta_min      2.347
_cell_measurement_theta_max      26.35

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ-scan and ω-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49858
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6095
_reflns_number_gt                5839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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)+(0.0083P)²+3.6860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6095
_refine_ls_number_parameters     486
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.001
_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 0.63750(2) 0.70637(5) 0.56382(4) 0.01012(12) Uani 1 1 d . . . . .
N1 N 0.56206(15) 0.8471(3) 0.5548(2) 0.0122(7) Uani 1 1 d . . . . .
N2 N 0.57271(16) 1.5487(3) 0.5333(2) 0.0113(8) Uani 1 1 d . . . . .
N3 N 0.71327(15) 0.5670(3) 0.5739(2) 0.0108(7) Uani 1 1 d . . . . .
N4 N 0.70607(17) -0.1409(3) 0.5910(2) 0.0139(8) Uani 1 1 d . . . . .
N5 N 0.88633(16) 0.2560(3) 0.3037(2) 0.0146(8) Uani 1 1 d . . . . .
N6 N 0.87601(18) 0.0342(4) 0.3030(3) 0.0180(9) Uani 1 1 d D . . . .
H61 H 0.8559(19) -0.037(3) 0.317(3) 0.018 Uiso 1 1 d D U . . .
H62 H 0.9183(8) 0.040(5) 0.298(3) 0.022 Uiso 1 1 d D U . . .
N7 N 0.57989(17) 1.0073(4) 0.3330(2) 0.0157(8) Uani 1 1 d . . . . .
O1 O 0.61583(15) 0.6877(3) 0.68982(19) 0.0159(7) Uani 1 1 d D . . . .
H11 H 0.5784(11) 0.700(5) 0.708(3) 0.019 Uiso 1 1 d D U . . .
H12 H 0.6365(19) 0.652(4) 0.728(2) 0.019 Uiso 1 1 d D U . . .
O2 O 0.66121(15) 0.7330(3) 0.43694(19) 0.0141(7) Uani 1 1 d D . . . .
H21 H 0.6376(18) 0.779(4) 0.407(2) 0.017 Uiso 1 1 d D U . . .
H22 H 0.676(2) 0.677(3) 0.404(2) 0.017 Uiso 1 1 d D U . . .
O3 O 0.80337(15) 0.6168(3) 0.3125(2) 0.0204(7) Uani 1 1 d . . . . .
O4 O 0.70574(14) 0.5381(3) 0.34621(18) 0.0150(7) Uani 1 1 d . . . . .
O5 O 0.61535(16) 1.0890(3) 0.3648(2) 0.0298(9) Uani 1 1 d . . . . .
O6 O 0.59812(15) 0.8911(3) 0.3294(2) 0.0196(7) Uani 1 1 d . . . . .
O7 O 0.52555(14) 1.0367(3) 0.3026(2) 0.0230(8) Uani 1 1 d . . . . .
O8 O 0.79178(16) 0.8477(3) 0.3816(2) 0.0261(8) Uani 1 1 d D . . . .
H81 H 0.795(2) 0.777(3) 0.357(3) 0.031 Uiso 1 1 d D U . . .
H82 H 0.7547(12) 0.854(5) 0.402(3) 0.031 Uiso 1 1 d D U . . .
O9 O 0.51905(17) 0.7064(4) 0.2537(2) 0.0304(8) Uani 1 1 d D . . . .
H91 H 0.538(2) 0.771(3) 0.275(3) 0.032(16) Uiso 1 1 d D . . . .
H92 H 0.4802(11) 0.722(6) 0.267(4) 0.05(2) Uiso 1 1 d D . . . .
O10 O 0.40762(16) 0.5173(3) 0.7453(2) 0.0226(7) Uani 1 1 d D . . . .
H101 H 0.3743(14) 0.498(5) 0.772(3) 0.027 Uiso 1 1 d D U . . .
H102 H 0.428(2) 0.450(3) 0.757(3) 0.027 Uiso 1 1 d D U . . .
O11 O 0.49394(15) 0.7168(3) 0.7411(2) 0.0238(8) Uani 1 1 d D . . . .
H111 H 0.484(2) 0.786(3) 0.764(3) 0.029 Uiso 1 1 d D U . . .
H112 H 0.4635(17) 0.665(4) 0.749(3) 0.029 Uiso 1 1 d D U . . .
C1 C 0.51653(19) 0.8449(4) 0.4954(3) 0.0118(9) Uani 1 1 d . . . . .
H1 H 0.516454 0.774540 0.457924 0.014 Uiso 1 1 calc R U . . .
C2 C 0.4697(2) 0.9391(4) 0.4857(3) 0.0131(9) Uani 1 1 d . . . . .
H2 H 0.438528 0.932874 0.442523 0.016 Uiso 1 1 calc R U . . .
C3 C 0.46875(19) 1.0436(4) 0.5400(3) 0.0117(9) Uani 1 1 d . . . . .
C4 C 0.5150(2) 1.0462(4) 0.6027(3) 0.0154(10) Uani 1 1 d . . . . .
H4 H 0.515604 1.114638 0.641623 0.018 Uiso 1 1 calc R U . . .
C5 C 0.5601(2) 0.9476(4) 0.6076(3) 0.0149(10) Uani 1 1 d . . . . .
H5 H 0.591558 0.950900 0.650566 0.018 Uiso 1 1 calc R U . . .
C6 C 0.4187(2) 1.1490(4) 0.5292(3) 0.0144(9) Uani 1 1 d . . . . .
H6A H 0.412266 1.193414 0.582676 0.017 Uiso 1 1 calc R U . . .
H6B H 0.376680 1.109936 0.512956 0.017 Uiso 1 1 calc R U . . .
C7 C 0.4389(2) 1.2476(4) 0.4638(3) 0.0142(9) Uani 1 1 d . . . . .
H7A H 0.456964 1.200692 0.415725 0.017 Uiso 1 1 calc R U . . .
H7B H 0.399412 1.293281 0.444666 0.017 Uiso 1 1 calc R U . . .
C8 C 0.4881(2) 1.3464(4) 0.4913(3) 0.0115(9) Uani 1 1 d . . . . .
C9 C 0.5463(2) 1.3643(4) 0.4509(3) 0.0141(9) Uani 1 1 d . . . . .
H9 H 0.558685 1.307468 0.407708 0.017 Uiso 1 1 calc R U . . .
C10 C 0.5868(2) 1.4649(4) 0.4731(3) 0.0147(10) Uani 1 1 d . . . . .
H10 H 0.626700 1.474969 0.444123 0.018 Uiso 1 1 calc R U . . .
C11 C 0.51731(19) 1.5279(4) 0.5756(3) 0.0129(9) Uani 1 1 d . . . . .
H11A H 0.507077 1.583714 0.620259 0.016 Uiso 1 1 calc R U . . .
C12 C 0.47478(18) 1.4295(4) 0.5573(3) 0.0135(9) Uani 1 1 d . . . . .
H12A H 0.436538 1.417998 0.589390 0.016 Uiso 1 1 calc R U . . .
C13 C 0.7694(2) 0.5731(4) 0.5314(3) 0.0116(9) Uani 1 1 d . . . . .
H13 H 0.778069 0.647620 0.499287 0.014 Uiso 1 1 calc R U . . .
C14 C 0.81477(19) 0.4763(4) 0.5325(3) 0.0115(9) Uani 1 1 d . . . . .
H14 H 0.853086 0.483834 0.500092 0.014 Uiso 1 1 calc R U . . .
C15 C 0.80509(19) 0.3679(4) 0.5805(2) 0.0114(10) Uani 1 1 d . . . . .
C16 C 0.7473(2) 0.3614(4) 0.6250(3) 0.0108(9) Uani 1 1 d . . . . .
H16 H 0.738475 0.289209 0.659194 0.013 Uiso 1 1 calc R U . . .
C17 C 0.7029(2) 0.4604(4) 0.6192(3) 0.0132(9) Uani 1 1 d . . . . .
H17 H 0.663088 0.453062 0.648617 0.016 Uiso 1 1 calc R U . . .
C18 C 0.8568(2) 0.2636(4) 0.5829(3) 0.0152(11) Uani 1 1 d . . . . .
H18A H 0.899167 0.305215 0.594107 0.018 Uiso 1 1 calc R U . . .
H18B H 0.859462 0.224337 0.527311 0.018 Uiso 1 1 calc R U . . .
C19 C 0.84748(19) 0.1556(4) 0.6459(3) 0.0133(9) Uani 1 1 d . . . . .
H19A H 0.889773 0.111719 0.653490 0.016 Uiso 1 1 calc R U . . .
H19B H 0.835655 0.194947 0.699561 0.016 Uiso 1 1 calc R U . . .
C20 C 0.7970(2) 0.0547(4) 0.6253(3) 0.0116(9) Uani 1 1 d . . . . .
C21 C 0.75571(19) 0.0616(4) 0.5573(3) 0.0137(9) Uani 1 1 d . . . . .
H21A H 0.757957 0.132970 0.520751 0.016 Uiso 1 1 calc R U . . .
C22 C 0.7112(2) -0.0365(4) 0.5430(3) 0.0130(10) Uani 1 1 d . . . . .
H22A H 0.682902 -0.029110 0.496760 0.016 Uiso 1 1 calc R U . . .
C23 C 0.7458(2) -0.1486(4) 0.6565(3) 0.0131(9) Uani 1 1 d . . . . .
H23 H 0.743245 -0.222298 0.691048 0.016 Uiso 1 1 calc R U . . .
C24 C 0.7905(2) -0.0533(4) 0.6758(3) 0.0144(10) Uani 1 1 d . . . . .
H24 H 0.816925 -0.061640 0.723691 0.017 Uiso 1 1 calc R U . . .
C25 C 0.8579(2) 0.3718(4) 0.3108(3) 0.0179(10) Uani 1 1 d . . . . .
H25 H 0.884772 0.445403 0.304637 0.021 Uiso 1 1 calc R U . . .
C26 C 0.79261(19) 0.3925(4) 0.3263(3) 0.0140(9) Uani 1 1 d . . . . .
C27 C 0.7541(2) 0.2831(4) 0.3390(2) 0.0147(10) Uani 1 1 d . . . . .
H27 H 0.709295 0.292151 0.352245 0.018 Uiso 1 1 calc R U . . .
C28 C 0.7811(2) 0.1625(4) 0.3323(3) 0.0153(10) Uani 1 1 d . . . . .
H28 H 0.755307 0.087702 0.340241 0.018 Uiso 1 1 calc R U . . .
C29 C 0.8480(2) 0.1521(4) 0.3134(3) 0.0159(10) Uani 1 1 d . . . . .
C30 C 0.76531(19) 0.5254(4) 0.3288(3) 0.0138(9) Uani 1 1 d . . . . .


_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 2.096(3) . ?
Co1 O2 2.128(3) . ?
Co1 N3 2.134(3) . ?
Co1 N1 2.138(3) . ?
Co1 N4 2.169(4) 1_565 ?
Co1 N2 2.170(3) 1_545 ?
N1 C1 1.341(6) . ?
N1 C5 1.351(6) . ?
N2 C10 1.338(5) . ?
N2 C11 1.347(5) . ?
N3 C13 1.345(5) . ?
N3 C17 1.346(5) . ?
N4 C22 1.338(5) . ?
N4 C23 1.341(5) . ?
N5 C25 1.344(6) . ?
N5 C29 1.347(6) . ?
N6 C29 1.365(6) . ?
N6 H61 0.876(14) . ?
N6 H62 0.875(14) . ?
N7 O5 1.233(5) . ?
N7 O7 1.258(5) . ?
N7 O6 1.266(5) . ?
O1 H11 0.835(14) . ?
O1 H12 0.834(14) . ?
O2 H21 0.836(14) . ?
O2 H22 0.840(14) . ?
O3 C30 1.259(5) . ?
O4 C30 1.264(5) . ?
O8 H81 0.840(14) . ?
O8 H82 0.835(14) . ?
O9 H91 0.840(15) . ?
O9 H92 0.843(15) . ?
O10 H101 0.837(14) . ?
O10 H102 0.839(14) . ?
O11 H111 0.834(14) . ?
O11 H112 0.834(14) . ?
C1 C2 1.383(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(6) . ?
C3 C6 1.514(6) . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.531(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.377(6) . ?
C8 C12 1.400(6) . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.379(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.372(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(6) . ?
C15 C18 1.519(5) . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.528(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.513(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.391(6) . ?
C20 C24 1.395(6) . ?
C21 C22 1.390(6) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(6) . ?
C26 C30 1.492(6) . ?
C27 C28 1.376(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.413(6) . ?
C28 H28 0.9500 . ?

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 177.59(13) . . ?
O1 Co1 N3 91.06(13) . . ?
O2 Co1 N3 89.68(13) . . ?
O1 Co1 N1 88.61(13) . . ?
O2 Co1 N1 90.63(13) . . ?
N3 Co1 N1 179.41(15) . . ?
O1 Co1 N4 90.51(13) . 1_565 ?
O2 Co1 N4 87.19(13) . 1_565 ?
N3 Co1 N4 90.40(13) . 1_565 ?
N1 Co1 N4 89.12(12) . 1_565 ?
O1 Co1 N2 91.22(13) . 1_545 ?
O2 Co1 N2 91.11(12) . 1_545 ?
N3 Co1 N2 87.29(12) . 1_545 ?
N1 Co1 N2 93.20(12) . 1_545 ?
N4 Co1 N2 177.14(14) 1_565 1_545 ?
C1 N1 C5 116.5(4) . . ?
C1 N1 Co1 123.0(3) . . ?
C5 N1 Co1 120.5(3) . . ?
C10 N2 C11 116.7(4) . . ?
C10 N2 Co1 121.6(3) . 1_565 ?
C11 N2 Co1 121.6(3) . 1_565 ?
C13 N3 C17 116.9(4) . . ?
C13 N3 Co1 123.8(3) . . ?
C17 N3 Co1 119.0(3) . . ?
C22 N4 C23 117.4(4) . . ?
C22 N4 Co1 121.8(3) . 1_545 ?
C23 N4 Co1 120.8(3) . 1_545 ?
C25 N5 C29 117.0(4) . . ?
C29 N6 H61 122(3) . . ?
C29 N6 H62 112(3) . . ?
H61 N6 H62 123(5) . . ?
O5 N7 O7 121.4(4) . . ?
O5 N7 O6 120.1(4) . . ?
O7 N7 O6 118.5(4) . . ?
Co1 O1 H11 122(3) . . ?
Co1 O1 H12 131(3) . . ?
H11 O1 H12 106(4) . . ?
Co1 O2 H21 120(3) . . ?
Co1 O2 H22 127(3) . . ?
H21 O2 H22 104(4) . . ?
H81 O8 H82 109(4) . . ?
H91 O9 H92 100(4) . . ?
H101 O10 H102 96(4) . . ?
H111 O11 H112 107(4) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 C6 122.3(4) . . ?
C2 C3 C6 120.0(4) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C3 C6 C7 112.3(3) . . ?
C3 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C3 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 115.7(4) . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C12 116.7(4) . . ?
C9 C8 C7 122.3(4) . . ?
C12 C8 C7 120.9(4) . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C12 123.1(4) . . ?
N2 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
C11 C12 C8 119.9(4) . . ?
C11 C12 H12A 120.1 . . ?
C8 C12 H12A 120.1 . . ?
N3 C13 C14 122.9(4) . . ?
N3 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 116.9(4) . . ?
C14 C15 C18 119.7(4) . . ?
C16 C15 C18 123.4(4) . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N3 C17 C16 123.1(4) . . ?
N3 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C15 C18 C19 117.0(3) . . ?
C15 C18 H18A 108.0 . . ?
C19 C18 H18A 108.0 . . ?
C15 C18 H18B 108.0 . . ?
C19 C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?
C20 C19 C18 116.6(4) . . ?
C20 C19 H19A 108.1 . . ?
C18 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C21 C20 C24 116.5(4) . . ?
C21 C20 C19 123.9(4) . . ?
C24 C20 C19 119.6(4) . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
N4 C22 C21 123.3(4) . . ?
N4 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N4 C23 C24 122.6(4) . . ?
N4 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C20 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C20 C24 H24 119.8 . . ?
N5 C25 C26 125.4(4) . . ?
N5 C25 H25 117.3 . . ?
C26 C25 H25 117.3 . . ?
C25 C26 C27 116.7(4) . . ?
C25 C26 C30 121.0(4) . . ?
C27 C26 C30 122.3(4) . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 118.7(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
N5 C29 N6 117.3(4) . . ?
N5 C29 C28 122.3(4) . . ?
N6 C29 C28 120.4(4) . . ?
O3 C30 O4 124.8(4) . . ?
O3 C30 C26 117.3(4) . . ?
O4 C30 C26 117.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.9(6) . . . . ?
Co1 N1 C1 C2 -176.1(3) . . . . ?
N1 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C6 178.8(4) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C6 C3 C4 C5 -178.6(4) . . . . ?
C1 N1 C5 C4 -0.7(6) . . . . ?
Co1 N1 C5 C4 176.3(3) . . . . ?
C3 C4 C5 N1 -0.3(7) . . . . ?
C4 C3 C6 C7 97.5(5) . . . . ?
C2 C3 C6 C7 -82.3(5) . . . . ?
C3 C6 C7 C8 -78.8(5) . . . . ?
C6 C7 C8 C9 123.7(4) . . . . ?
C6 C7 C8 C12 -59.7(5) . . . . ?
C12 C8 C9 C10 -3.5(6) . . . . ?
C7 C8 C9 C10 173.3(4) . . . . ?
C11 N2 C10 C9 3.1(6) . . . . ?
Co1 N2 C10 C9 -179.0(3) 1_565 . . . ?
C8 C9 C10 N2 0.0(7) . . . . ?
C10 N2 C11 C12 -2.7(6) . . . . ?
Co1 N2 C11 C12 179.3(3) 1_565 . . . ?
N2 C11 C12 C8 -0.7(6) . . . . ?
C9 C8 C12 C11 3.8(6) . . . . ?
C7 C8 C12 C11 -173.0(4) . . . . ?
C17 N3 C13 C14 0.5(6) . . . . ?
Co1 N3 C13 C14 -173.4(3) . . . . ?
N3 C13 C14 C15 -2.0(6) . . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
C13 C14 C15 C18 -178.1(4) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C18 C15 C16 C17 -180.0(4) . . . . ?
C13 N3 C17 C16 1.5(6) . . . . ?
Co1 N3 C17 C16 175.7(3) . . . . ?
C15 C16 C17 N3 -2.0(7) . . . . ?
C14 C15 C18 C19 171.8(4) . . . . ?
C16 C15 C18 C19 -7.7(6) . . . . ?
C15 C18 C19 C20 75.8(5) . . . . ?
C18 C19 C20 C21 -5.8(6) . . . . ?
C18 C19 C20 C24 173.6(4) . . . . ?
C24 C20 C21 C22 0.0(6) . . . . ?
C19 C20 C21 C22 179.4(4) . . . . ?
C23 N4 C22 C21 0.9(6) . . . . ?
Co1 N4 C22 C21 -178.3(3) 1_545 . . . ?
C20 C21 C22 N4 -1.2(7) . . . . ?
C22 N4 C23 C24 0.6(6) . . . . ?
Co1 N4 C23 C24 179.7(3) 1_545 . . . ?
N4 C23 C24 C20 -1.7(6) . . . . ?
C21 C20 C24 C23 1.4(6) . . . . ?
C19 C20 C24 C23 -178.1(4) . . . . ?
C29 N5 C25 C26 -0.7(7) . . . . ?
N5 C25 C26 C27 2.8(7) . . . . ?
N5 C25 C26 C30 -176.8(4) . . . . ?
C25 C26 C27 C28 -2.7(6) . . . . ?
C30 C26 C27 C28 177.0(4) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C25 N5 C29 N6 177.4(4) . . . . ?
C25 N5 C29 C28 -1.5(6) . . . . ?
C27 C28 C29 N5 1.6(7) . . . . ?
C27 C28 C29 N6 -177.4(4) . . . . ?
C25 C26 C30 O3 3.1(6) . . . . ?
C27 C26 C30 O3 -176.6(4) . . . . ?
C25 C26 C30 O4 -177.5(4) . . . . ?
C27 C26 C30 O4 2.9(6) . . . . ?

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
N6 H61 O8 0.876(14) 2.07(2) 2.895(5) 157(4) 1_545 yes
N6 H62 O7 0.875(14) 2.35(3) 3.163(5) 156(5) 3_565 yes
O1 H11 O11 0.835(14) 1.826(16) 2.658(4) 175(5) . yes
O1 H12 O3 0.834(14) 1.881(19) 2.692(4) 164(5) 4_655 yes
O2 H21 O6 0.836(14) 1.897(17) 2.723(4) 169(4) . yes
O2 H22 O4 0.840(14) 1.831(16) 2.665(4) 171(4) . yes
O8 H81 O3 0.840(14) 1.821(16) 2.659(5) 175(5) . yes
O8 H82 O2 0.835(14) 2.36(3) 3.072(5) 143(4) . yes
O9 H91 O6 0.840(15) 1.976(19) 2.798(5) 166(5) . yes
O9 H92 N5 0.843(15) 2.032(16) 2.874(5) 175(6) 3_465 yes
O10 H101 O4 0.837(14) 2.069(16) 2.904(4) 175(5) 2_665 yes
O10 H102 O9 0.839(14) 1.956(19) 2.776(5) 165(5) 2_665 yes
O11 H111 O7 0.834(14) 1.957(17) 2.778(4) 168(5) 2_675 yes
O11 H112 O10 0.834(14) 1.921(19) 2.732(4) 164(5) . yes
C2 H2 N6 0.95 2.62 3.539(6) 162.8 3_465 yes
C10 H10 O4 0.95 2.36 3.282(5) 162.7 1_565 yes
C11 H11A O11 0.95 2.41 3.355(6) 172.8 1_565 yes
C24 H24 O6 0.95 2.49 3.428(5) 167.8 4_645 yes

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.055



