# 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 2019

####################################################################### 
# 
# 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_Q6-G
_database_code_depnum_ccdc_archive 'CCDC 1935517'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

# SQUEEZE RESULTS (Version = 260918)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material

# 290 electrons is about two chlorides and 14 water molecules
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.000 0.500 579 289 ' '
2 -0.003 0.500 0.000 579 289 ' '
3 0.230 0.093 0.803 13 9 ' '
4 0.230 0.407 0.303 13 9 ' '
5 0.270 0.093 0.197 13 9 ' '
6 0.270 0.407 0.697 14 9 ' '
7 0.730 0.593 0.303 13 9 ' '
8 0.730 0.907 0.803 13 9 ' '
9 0.770 0.593 0.697 13 9 ' '
10 0.770 0.907 0.197 14 9 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 N24 O12, 2(C11 H18 N2) [4Cl, 28H2O]'
_chemical_formula_sum            'C58 H72 N28 O12'
_chemical_formula_weight         1353.43

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'
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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   13.244(5)
_cell_length_b                   20.552(5)
_cell_length_c                   25.657(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.232(13)
_cell_angle_gamma                90
_cell_volume                     6965(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7025
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.4965

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   
;
SADABS
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus ealed tube'
_diffrn_measurement_device_type  'Bruker CMOS Area Detector'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30731
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.271
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7642
_reflns_number_gt                4611
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)²+8.2968P] 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         7642
_refine_ls_number_parameters     456
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1983
_refine_ls_wR_factor_gt          0.1784
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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
O2 O 0.62637(18) 0.04461(11) 0.30489(9) 0.0490(6) Uani 1 1 d . . . . .
O3 O 0.82984(17) 0.03117(12) 0.23810(9) 0.0505(6) Uani 1 1 d . . . . .
O4 O 0.65778(16) 0.36516(11) 0.37356(8) 0.0428(5) Uani 1 1 d . . . . .
O5 O 0.82626(17) 0.26821(10) 0.43202(9) 0.0444(5) Uani 1 1 d . . . . .
O6 O 1.02252(17) 0.25545(11) 0.35943(9) 0.0473(6) Uani 1 1 d . . . . .
O1 O 0.43657(18) 0.15653(12) 0.25255(10) 0.0542(6) Uani 1 1 d . . . . .
N4 N 0.7544(2) 0.06978(13) 0.36757(10) 0.0419(6) Uani 1 1 d . . . . .
N5 N 0.9044(2) 0.05295(13) 0.32038(11) 0.0443(6) Uani 1 1 d . . . . .
N6 N 0.98037(19) 0.08668(13) 0.25122(10) 0.0400(6) Uani 1 1 d . . . . .
N7 N 0.99336(19) 0.15405(12) 0.17434(10) 0.0387(6) Uani 1 1 d . . . . .
N8 N 0.5555(2) 0.27741(13) 0.38944(10) 0.0408(6) Uani 1 1 d . . . . .
N9 N 0.6836(2) 0.20346(13) 0.42696(11) 0.0438(6) Uani 1 1 d . . . . .
N10 N 0.8333(2) 0.15694(13) 0.42141(11) 0.0435(6) Uani 1 1 d . . . . .
N11 N 0.97540(19) 0.14768(13) 0.36758(10) 0.0402(6) Uani 1 1 d . . . . .
N12 N 1.05975(19) 0.17633(13) 0.29946(10) 0.0423(6) Uani 1 1 d . . . . .
N1 N 0.4079(2) 0.26169(13) 0.27877(11) 0.0429(6) Uani 1 1 d . . . . .
N2 N 0.4743(2) 0.19116(13) 0.33739(11) 0.0462(7) Uani 1 1 d . . . . .
N3 N 0.6049(2) 0.11723(13) 0.37177(11) 0.0455(7) Uani 1 1 d . . . . .
C3 C 0.6583(3) 0.07387(15) 0.34381(13) 0.0424(8) Uani 1 1 d . . . . .
C4 C 0.8284(3) 0.02377(15) 0.35024(13) 0.0432(8) Uani 1 1 d . . . . .
H4A H 0.861618 0.002560 0.380640 0.052 Uiso 1 1 calc R U . . .
H4B H 0.793248 -0.009482 0.329106 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8974(2) 0.05440(15) 0.26666(13) 0.0404(7) Uani 1 1 d . . . . .
C6 C 1.0040(2) 0.08967(15) 0.19713(12) 0.0416(7) Uani 1 1 d . . . . .
H6A H 0.959706 0.059958 0.176900 0.050 Uiso 1 1 calc R U . . .
H6B H 1.073017 0.074934 0.194621 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5812(2) 0.33264(15) 0.36397(12) 0.0374(7) Uani 1 1 d . . . . .
C14 C 0.6113(3) 0.25406(16) 0.43598(12) 0.0429(8) Uani 1 1 d . . . . .
H14A H 0.563627 0.237626 0.459753 0.051 Uiso 1 1 calc R U . . .
H14B H 0.646899 0.290398 0.453006 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7855(2) 0.21518(15) 0.42682(11) 0.0388(7) Uani 1 1 d . . . . .
C16 C 0.9420(2) 0.15262(17) 0.41995(13) 0.0437(8) Uani 1 1 d . . . . .
H16A H 0.965900 0.114851 0.439891 0.052 Uiso 1 1 calc R U . . .
H16B H 0.972554 0.190831 0.436755 0.052 Uiso 1 1 calc R U . . .
C17 C 1.0198(2) 0.19859(16) 0.34382(12) 0.0385(7) Uani 1 1 d . . . . .
C18 C 1.1314(2) 0.21414(17) 0.27164(13) 0.0455(8) Uani 1 1 d . . . . .
H18A H 1.153871 0.250856 0.293250 0.055 Uiso 1 1 calc R U . . .
H18B H 1.190199 0.187283 0.266737 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4399(2) 0.19893(16) 0.28612(14) 0.0429(8) Uani 1 1 d . . . . .
C2 C 0.4977(3) 0.12777(16) 0.36017(15) 0.0487(8) Uani 1 1 d . . . . .
H2A H 0.463560 0.123405 0.392154 0.058 Uiso 1 1 calc R U . . .
H2B H 0.471538 0.094320 0.336154 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6594(3) 0.13491(16) 0.42100(13) 0.0434(8) Uani 1 1 d . . . . .
H9 H 0.624752 0.118614 0.450827 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7642(2) 0.10205(15) 0.41800(12) 0.0399(7) Uani 1 1 d . . . . .
H10 H 0.778722 0.071113 0.446644 0.048 Uiso 1 1 calc R U . . .
C11 C 0.9946(2) 0.08624(16) 0.34275(12) 0.0411(7) Uani 1 1 d . . . . .
H11 H 1.036577 0.057582 0.365902 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0500(2) 0.10639(16) 0.29384(12) 0.0410(7) Uani 1 1 d . . . . .
H12 H 1.115881 0.084933 0.292815 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4233(2) 0.30001(16) 0.32577(13) 0.0409(7) Uani 1 1 d . . . . .
H7 H 0.360599 0.321144 0.334798 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4613(2) 0.24948(16) 0.36775(13) 0.0426(7) Uani 1 1 d . . . . .
H8 H 0.412794 0.243183 0.394349 0.051 Uiso 1 1 calc R U . . .
N20 N 0.4866(3) -0.09095(15) 0.02929(12) 0.0637(9) Uani 1 1 d . . . . .
N21 N 0.65436(19) 0.16010(12) 0.16731(10) 0.0395(6) Uani 1 1 d D . . . .
H21A H 0.708676 0.154621 0.149329 0.047 Uiso 1 1 d R U . . .
H21B H 0.606751 0.179312 0.146379 0.047 Uiso 1 1 d R U . . .
C27 C 0.3829(4) -0.0896(2) 0.00597(15) 0.0772(14) Uani 1 1 d . . . . .
H27A H 0.336824 -0.095318 0.032775 0.116 Uiso 1 1 calc R U . . .
H27B H 0.373525 -0.124005 -0.019197 0.116 Uiso 1 1 calc R U . . .
H27C H 0.370115 -0.048466 -0.011025 0.116 Uiso 1 1 calc R U . . .
C28 C 0.5580(4) -0.1350(2) 0.00873(16) 0.0817(15) Uani 1 1 d . . . . .
H28A H 0.609555 -0.110553 -0.007028 0.123 Uiso 1 1 calc R U . . .
H28B H 0.523683 -0.162526 -0.017079 0.123 Uiso 1 1 calc R U . . .
H28C H 0.588555 -0.161220 0.036549 0.123 Uiso 1 1 calc R U . . .
C21 C 0.5196(3) -0.04366(16) 0.06487(12) 0.0455(8) Uani 1 1 d . . . . .
C22 C 0.6203(3) -0.04133(16) 0.08620(12) 0.0450(8) Uani 1 1 d . . . . .
H22 H 0.666788 -0.071729 0.075809 0.054 Uiso 1 1 calc R U . . .
C26 C 0.4526(3) 0.00324(16) 0.08169(12) 0.0456(8) Uani 1 1 d . . . . .
H26 H 0.385670 0.003382 0.067962 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6509(2) 0.00561(15) 0.12240(11) 0.0391(7) Uani 1 1 d . . . . .
H23 H 0.718189 0.006778 0.135548 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4846(3) 0.04902(15) 0.11823(13) 0.0420(7) Uani 1 1 d . . . . .
H25 H 0.438511 0.079498 0.128879 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5836(2) 0.05109(14) 0.13964(11) 0.0362(7) Uani 1 1 d . . . . .
C29 C 0.6149(3) 0.09597(16) 0.18434(12) 0.0475(8) Uani 1 1 d . . . . .
H29A H 0.557132 0.103492 0.204666 0.057 Uiso 1 1 calc R U . . .
H29B H 0.666919 0.074752 0.206921 0.057 Uiso 1 1 calc R U . . .
C30A C 0.6726(9) 0.2109(7) 0.2067(6) 0.043(3) Uani 0.5 1 d D . P . .
H30A H 0.610614 0.218929 0.223564 0.051 Uiso 0.5 1 calc R U P . .
H30B H 0.690999 0.250890 0.189636 0.051 Uiso 0.5 1 calc R U P . .
C31A C 0.7548(6) 0.1929(3) 0.2472(3) 0.0480(12) Uani 0.5 1 d D . P . .
H31A H 0.818677 0.191599 0.230976 0.058 Uiso 0.5 1 calc R U P . .
H31B H 0.741636 0.149560 0.259969 0.058 Uiso 0.5 1 calc R U P . .
C30B C 0.6944(11) 0.1951(7) 0.2192(7) 0.052(4) Uani 0.5 1 d D . P . .
H30C H 0.639789 0.199836 0.242097 0.062 Uiso 0.5 1 calc R U P . .
H30D H 0.747414 0.169177 0.237174 0.062 Uiso 0.5 1 calc R U P . .
C31B C 0.7350(5) 0.2604(3) 0.2065(3) 0.0480(12) Uani 0.5 1 d D . P . .
H31C H 0.690539 0.279845 0.178999 0.058 Uiso 0.5 1 calc R U P . .
H31D H 0.800936 0.254880 0.192967 0.058 Uiso 0.5 1 calc R U P . .


_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
O2 C3 1.215(4) . ?
O3 C5 1.212(4) . ?
O4 C13 1.225(4) . ?
O5 C15 1.219(4) . ?
O6 C17 1.235(4) . ?
O1 C1 1.224(4) . ?
N4 C3 1.373(4) . ?
N4 C10 1.451(4) . ?
N4 C4 1.455(4) . ?
N5 C5 1.375(4) . ?
N5 C4 1.440(4) . ?
N5 C11 1.457(4) . ?
N6 C5 1.367(4) . ?
N6 C12 1.436(4) . ?
N6 C6 1.446(4) . ?
N7 C13 1.368(4) 7_655 ?
N7 C6 1.449(4) . ?
N7 C7 1.453(4) 7_655 ?
N8 C13 1.365(4) . ?
N8 C14 1.439(4) . ?
N8 C8 1.446(4) . ?
N9 C15 1.371(4) . ?
N9 C14 1.444(4) . ?
N9 C9 1.450(4) . ?
N10 C15 1.366(4) . ?
N10 C16 1.445(4) . ?
N10 C10 1.451(4) . ?
N11 C17 1.366(4) . ?
N11 C11 1.445(4) . ?
N11 C16 1.449(4) . ?
N12 C17 1.369(4) . ?
N12 C12 1.450(4) . ?
N12 C18 1.454(4) . ?
N1 C1 1.366(4) . ?
N1 C7 1.442(4) . ?
N1 C18 1.446(4) 7_655 ?
N2 C1 1.369(4) . ?
N2 C8 1.447(4) . ?
N2 C2 1.452(4) . ?
N3 C3 1.372(4) . ?
N3 C2 1.446(4) . ?
N3 C9 1.453(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 C10 1.551(5) . ?
C9 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 C12 1.556(5) . ?
C11 H11 0.9800 . ?
C12 H12 0.9800 . ?
C7 C8 1.553(5) . ?
C7 H7 0.9800 . ?
C8 H8 0.9800 . ?
N20 C21 1.382(4) . ?
N20 C28 1.437(6) . ?
N20 C27 1.457(6) . ?
N21 C30A 1.461(16) . ?
N21 C29 1.495(4) . ?
N21 C30B 1.571(17) . ?
N21 H21A 0.8899 . ?
N21 H21B 0.8898 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21 C26 1.400(5) . ?
C21 C22 1.404(5) . ?
C22 C23 1.379(4) . ?
C22 H22 0.9300 . ?
C26 C25 1.373(5) . ?
C26 H26 0.9300 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9300 . ?
C25 C24 1.384(5) . ?
C25 H25 0.9300 . ?
C24 C29 1.506(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30A C31A 1.496(10) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C31B 1.526(8) 7_655 ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C30B C31B 1.491(13) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B H31C 0.9700 . ?
C31B H31D 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
C3 N4 C10 112.8(3) . . ?
C3 N4 C4 121.9(3) . . ?
C10 N4 C4 123.5(3) . . ?
C5 N5 C4 122.9(3) . . ?
C5 N5 C11 112.2(3) . . ?
C4 N5 C11 124.8(3) . . ?
C5 N6 C12 113.6(3) . . ?
C5 N6 C6 122.3(3) . . ?
C12 N6 C6 123.2(3) . . ?
C13 N7 C6 121.1(3) 7_655 . ?
C13 N7 C7 112.1(3) 7_655 7_655 ?
C6 N7 C7 122.9(3) . 7_655 ?
C13 N8 C14 122.9(3) . . ?
C13 N8 C8 112.6(3) . . ?
C14 N8 C8 124.2(3) . . ?
C15 N9 C14 122.6(3) . . ?
C15 N9 C9 112.4(3) . . ?
C14 N9 C9 124.9(3) . . ?
C15 N10 C16 121.8(3) . . ?
C15 N10 C10 113.1(3) . . ?
C16 N10 C10 125.1(3) . . ?
C17 N11 C11 112.2(2) . . ?
C17 N11 C16 122.1(3) . . ?
C11 N11 C16 123.1(3) . . ?
C17 N12 C12 112.2(3) . . ?
C17 N12 C18 122.4(3) . . ?
C12 N12 C18 122.5(3) . . ?
C1 N1 C7 112.1(3) . . ?
C1 N1 C18 122.4(3) . 7_655 ?
C7 N1 C18 125.4(3) . 7_655 ?
C1 N2 C8 112.1(3) . . ?
C1 N2 C2 122.5(3) . . ?
C8 N2 C2 123.8(3) . . ?
C3 N3 C2 121.7(3) . . ?
C3 N3 C9 112.0(3) . . ?
C2 N3 C9 123.9(3) . . ?
O2 C3 N3 126.1(3) . . ?
O2 C3 N4 126.2(3) . . ?
N3 C3 N4 107.7(3) . . ?
N5 C4 N4 113.9(3) . . ?
N5 C4 H4A 108.8 . . ?
N4 C4 H4A 108.8 . . ?
N5 C4 H4B 108.8 . . ?
N4 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
O3 C5 N6 126.1(3) . . ?
O3 C5 N5 126.2(3) . . ?
N6 C5 N5 107.7(3) . . ?
N6 C6 N7 113.9(2) . . ?
N6 C6 H6A 108.8 . . ?
N7 C6 H6A 108.8 . . ?
N6 C6 H6B 108.8 . . ?
N7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O4 C13 N8 126.1(3) . . ?
O4 C13 N7 125.3(3) . 7_655 ?
N8 C13 N7 108.6(3) . 7_655 ?
N8 C14 N9 114.4(2) . . ?
N8 C14 H14A 108.7 . . ?
N9 C14 H14A 108.7 . . ?
N8 C14 H14B 108.7 . . ?
N9 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O5 C15 N10 126.1(3) . . ?
O5 C15 N9 125.8(3) . . ?
N10 C15 N9 108.1(3) . . ?
N10 C16 N11 113.7(3) . . ?
N10 C16 H16A 108.8 . . ?
N11 C16 H16A 108.8 . . ?
N10 C16 H16B 108.8 . . ?
N11 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
O6 C17 N11 125.7(3) . . ?
O6 C17 N12 125.6(3) . . ?
N11 C17 N12 108.7(3) . . ?
N1 C18 N12 114.7(3) 7_655 . ?
N1 C18 H18A 108.6 7_655 . ?
N12 C18 H18A 108.6 . . ?
N1 C18 H18B 108.6 7_655 . ?
N12 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
O1 C1 N1 125.5(3) . . ?
O1 C1 N2 125.8(3) . . ?
N1 C1 N2 108.7(3) . . ?
N3 C2 N2 113.3(3) . . ?
N3 C2 H2A 108.9 . . ?
N2 C2 H2A 108.9 . . ?
N3 C2 H2B 108.9 . . ?
N2 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N9 C9 N3 115.2(3) . . ?
N9 C9 C10 103.7(3) . . ?
N3 C9 C10 103.7(2) . . ?
N9 C9 H9 111.2 . . ?
N3 C9 H9 111.2 . . ?
C10 C9 H9 111.2 . . ?
N10 C10 N4 115.1(3) . . ?
N10 C10 C9 102.8(2) . . ?
N4 C10 C9 102.8(2) . . ?
N10 C10 H10 111.8 . . ?
N4 C10 H10 111.8 . . ?
C9 C10 H10 111.8 . . ?
N11 C11 N5 114.7(3) . . ?
N11 C11 C12 103.4(3) . . ?
N5 C11 C12 103.2(2) . . ?
N11 C11 H11 111.6 . . ?
N5 C11 H11 111.6 . . ?
C12 C11 H11 111.6 . . ?
N6 C12 N12 113.8(3) . . ?
N6 C12 C11 103.0(2) . . ?
N12 C12 C11 103.2(2) . . ?
N6 C12 H12 112.1 . . ?
N12 C12 H12 112.1 . . ?
C11 C12 H12 112.1 . . ?
N1 C7 N7 114.5(2) . 7_655 ?
N1 C7 C8 103.5(3) . . ?
N7 C7 C8 103.2(2) 7_655 . ?
N1 C7 H7 111.7 . . ?
N7 C7 H7 111.7 7_655 . ?
C8 C7 H7 111.7 . . ?
N8 C8 N2 113.8(3) . . ?
N8 C8 C7 103.2(3) . . ?
N2 C8 C7 103.1(3) . . ?
N8 C8 H8 112.1 . . ?
N2 C8 H8 112.1 . . ?
C7 C8 H8 112.1 . . ?
C21 N20 C28 120.0(4) . . ?
C21 N20 C27 120.0(4) . . ?
C28 N20 C27 119.2(3) . . ?
C30A N21 C29 118.2(6) . . ?
C30A N21 C30B 19.6(7) . . ?
C29 N21 C30B 105.0(5) . . ?
C30A N21 H21A 110.5 . . ?
C29 N21 H21A 110.7 . . ?
C30B N21 H21A 105.2 . . ?
C30A N21 H21B 100.0 . . ?
C29 N21 H21B 108.7 . . ?
C30B N21 H21B 119.2 . . ?
H21A N21 H21B 107.9 . . ?
N20 C27 H27A 109.5 . . ?
N20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N20 C28 H28A 109.5 . . ?
N20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N20 C21 C26 120.7(3) . . ?
N20 C21 C22 121.8(3) . . ?
C26 C21 C22 117.5(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C24 C23 117.7(3) . . ?
C25 C24 C29 121.4(3) . . ?
C23 C24 C29 120.6(3) . . ?
N21 C29 C24 113.6(3) . . ?
N21 C29 H29A 108.9 . . ?
C24 C29 H29A 108.9 . . ?
N21 C29 H29B 108.9 . . ?
C24 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N21 C30A C31A 112.2(10) . . ?
N21 C30A H30A 109.2 . . ?
C31A C30A H30A 109.2 . . ?
N21 C30A H30B 109.2 . . ?
C31A C30A H30B 109.2 . . ?
H30A C30A H30B 107.9 . . ?
C30A C31A C31B 113.9(9) . 7_655 ?
C30A C31A H31A 108.8 . . ?
C31B C31A H31A 108.8 7_655 . ?
C30A C31A H31B 108.8 . . ?
C31B C31A H31B 108.8 7_655 . ?
H31A C31A H31B 107.7 . . ?
C31B C30B N21 109.3(10) . . ?
C31B C30B H30C 109.8 . . ?
N21 C30B H30C 109.8 . . ?
C31B C30B H30D 109.8 . . ?
N21 C30B H30D 109.8 . . ?
H30C C30B H30D 108.3 . . ?
C30B C31B C31A 114.1(9) . 7_655 ?
C30B C31B H31C 108.7 . . ?
C31A C31B H31C 108.7 7_655 . ?
C30B C31B H31D 108.7 . . ?
C31A C31B H31D 108.7 7_655 . ?
H31C C31B H31D 107.6 . . ?

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
C2 N3 C3 O2 6.7(5) . . . . ?
C9 N3 C3 O2 170.0(3) . . . . ?
C2 N3 C3 N4 -173.6(3) . . . . ?
C9 N3 C3 N4 -10.3(4) . . . . ?
C10 N4 C3 O2 -170.3(3) . . . . ?
C4 N4 C3 O2 -5.5(5) . . . . ?
C10 N4 C3 N3 10.1(4) . . . . ?
C4 N4 C3 N3 174.8(3) . . . . ?
C5 N5 C4 N4 -95.6(3) . . . . ?
C11 N5 C4 N4 81.9(4) . . . . ?
C3 N4 C4 N5 103.9(3) . . . . ?
C10 N4 C4 N5 -93.0(4) . . . . ?
C12 N6 C5 O3 -177.5(3) . . . . ?
C6 N6 C5 O3 -8.2(5) . . . . ?
C12 N6 C5 N5 2.4(3) . . . . ?
C6 N6 C5 N5 171.7(3) . . . . ?
C4 N5 C5 O3 -1.4(5) . . . . ?
C11 N5 C5 O3 -179.2(3) . . . . ?
C4 N5 C5 N6 178.7(3) . . . . ?
C11 N5 C5 N6 0.9(3) . . . . ?
C5 N6 C6 N7 111.9(3) . . . . ?
C12 N6 C6 N7 -79.9(4) . . . . ?
C13 N7 C6 N6 -112.0(3) 7_655 . . . ?
C7 N7 C6 N6 92.1(3) 7_655 . . . ?
C14 N8 C13 O4 7.6(4) . . . . ?
C8 N8 C13 O4 -178.4(3) . . . . ?
C14 N8 C13 N7 -172.3(2) . . . 7_655 ?
C8 N8 C13 N7 1.7(3) . . . 7_655 ?
C13 N8 C14 N9 -98.0(3) . . . . ?
C8 N8 C14 N9 88.8(4) . . . . ?
C15 N9 C14 N8 102.2(3) . . . . ?
C9 N9 C14 N8 -82.6(4) . . . . ?
C16 N10 C15 O5 -1.7(5) . . . . ?
C10 N10 C15 O5 177.8(3) . . . . ?
C16 N10 C15 N9 -179.9(3) . . . . ?
C10 N10 C15 N9 -0.5(4) . . . . ?
C14 N9 C15 O5 -3.0(5) . . . . ?
C9 N9 C15 O5 -178.8(3) . . . . ?
C14 N9 C15 N10 175.2(3) . . . . ?
C9 N9 C15 N10 -0.5(4) . . . . ?
C15 N10 C16 N11 -98.9(3) . . . . ?
C10 N10 C16 N11 81.8(4) . . . . ?
C17 N11 C16 N10 106.0(3) . . . . ?
C11 N11 C16 N10 -94.0(4) . . . . ?
C11 N11 C17 O6 -173.8(3) . . . . ?
C16 N11 C17 O6 -11.9(5) . . . . ?
C11 N11 C17 N12 7.0(4) . . . . ?
C16 N11 C17 N12 168.9(3) . . . . ?
C12 N12 C17 O6 176.2(3) . . . . ?
C18 N12 C17 O6 15.1(5) . . . . ?
C12 N12 C17 N11 -4.6(3) . . . . ?
C18 N12 C17 N11 -165.7(3) . . . . ?
C17 N12 C18 N1 -110.6(3) . . . 7_655 ?
C12 N12 C18 N1 90.3(4) . . . 7_655 ?
C7 N1 C1 O1 -179.1(3) . . . . ?
C18 N1 C1 O1 -2.2(5) 7_655 . . . ?
C7 N1 C1 N2 2.0(3) . . . . ?
C18 N1 C1 N2 179.0(3) 7_655 . . . ?
C8 N2 C1 O1 -175.8(3) . . . . ?
C2 N2 C1 O1 -9.5(5) . . . . ?
C8 N2 C1 N1 3.0(3) . . . . ?
C2 N2 C1 N1 169.4(3) . . . . ?
C3 N3 C2 N2 -110.0(3) . . . . ?
C9 N3 C2 N2 88.7(4) . . . . ?
C1 N2 C2 N3 109.2(3) . . . . ?
C8 N2 C2 N3 -86.0(4) . . . . ?
C15 N9 C9 N3 -111.4(3) . . . . ?
C14 N9 C9 N3 73.0(4) . . . . ?
C15 N9 C9 C10 1.2(3) . . . . ?
C14 N9 C9 C10 -174.4(3) . . . . ?
C3 N3 C9 N9 119.1(3) . . . . ?
C2 N3 C9 N9 -78.0(4) . . . . ?
C3 N3 C9 C10 6.5(3) . . . . ?
C2 N3 C9 C10 169.4(3) . . . . ?
C15 N10 C10 N4 112.1(3) . . . . ?
C16 N10 C10 N4 -68.5(4) . . . . ?
C15 N10 C10 C9 1.2(3) . . . . ?
C16 N10 C10 C9 -179.4(3) . . . . ?
C3 N4 C10 N10 -116.7(3) . . . . ?
C4 N4 C10 N10 78.9(4) . . . . ?
C3 N4 C10 C9 -5.8(3) . . . . ?
C4 N4 C10 C9 -170.2(3) . . . . ?
N9 C9 C10 N10 -1.3(3) . . . . ?
N3 C9 C10 N10 119.4(3) . . . . ?
N9 C9 C10 N4 -121.2(3) . . . . ?
N3 C9 C10 N4 -0.5(3) . . . . ?
C17 N11 C11 N5 -117.9(3) . . . . ?
C16 N11 C11 N5 80.3(4) . . . . ?
C17 N11 C11 C12 -6.3(3) . . . . ?
C16 N11 C11 C12 -168.0(3) . . . . ?
C5 N5 C11 N11 108.3(3) . . . . ?
C4 N5 C11 N11 -69.4(4) . . . . ?
C5 N5 C11 C12 -3.5(3) . . . . ?
C4 N5 C11 C12 178.8(3) . . . . ?
C5 N6 C12 N12 -115.3(3) . . . . ?
C6 N6 C12 N12 75.5(4) . . . . ?
C5 N6 C12 C11 -4.4(3) . . . . ?
C6 N6 C12 C11 -173.5(3) . . . . ?
C17 N12 C12 N6 111.5(3) . . . . ?
C18 N12 C12 N6 -87.5(3) . . . . ?
C17 N12 C12 C11 0.6(3) . . . . ?
C18 N12 C12 C11 161.7(3) . . . . ?
N11 C11 C12 N6 -115.4(3) . . . . ?
N5 C11 C12 N6 4.5(3) . . . . ?
N11 C11 C12 N12 3.2(3) . . . . ?
N5 C11 C12 N12 123.1(3) . . . . ?
C1 N1 C7 N7 105.8(3) . . . 7_655 ?
C18 N1 C7 N7 -71.0(4) 7_655 . . 7_655 ?
C1 N1 C7 C8 -5.7(3) . . . . ?
C18 N1 C7 C8 177.5(3) 7_655 . . . ?
C13 N8 C8 N2 106.0(3) . . . . ?
C14 N8 C8 N2 -80.1(4) . . . . ?
C13 N8 C8 C7 -4.9(3) . . . . ?
C14 N8 C8 C7 169.0(3) . . . . ?
C1 N2 C8 N8 -117.2(3) . . . . ?
C2 N2 C8 N8 76.6(4) . . . . ?
C1 N2 C8 C7 -6.3(3) . . . . ?
C2 N2 C8 C7 -172.4(3) . . . . ?
N1 C7 C8 N8 125.5(2) . . . . ?
N7 C7 C8 N8 5.9(3) 7_655 . . . ?
N1 C7 C8 N2 6.9(3) . . . . ?
N7 C7 C8 N2 -112.7(3) 7_655 . . . ?
C28 N20 C21 C26 174.2(3) . . . . ?
C27 N20 C21 C26 4.5(5) . . . . ?
C28 N20 C21 C22 -7.0(5) . . . . ?
C27 N20 C21 C22 -176.7(3) . . . . ?
N20 C21 C22 C23 -178.7(3) . . . . ?
C26 C21 C22 C23 0.1(4) . . . . ?
N20 C21 C26 C25 178.0(3) . . . . ?
C22 C21 C26 C25 -0.9(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C21 C26 C25 C24 0.3(5) . . . . ?
C26 C25 C24 C23 0.9(4) . . . . ?
C26 C25 C24 C29 -172.3(3) . . . . ?
C22 C23 C24 C25 -1.7(4) . . . . ?
C22 C23 C24 C29 171.6(3) . . . . ?
C30A N21 C29 C24 171.0(6) . . . . ?
C30B N21 C29 C24 -173.3(7) . . . . ?
C25 C24 C29 N21 -93.2(4) . . . . ?
C23 C24 C29 N21 93.7(4) . . . . ?
C29 N21 C30A C31A 64.8(11) . . . . ?
C30B N21 C30A C31A 13(3) . . . . ?
N21 C30A C31A C31B -170.9(8) . . . 7_655 ?
C30A N21 C30B C31B -45(3) . . . . ?
C29 N21 C30B C31B -179.5(8) . . . . ?
N21 C30B C31B C31A 161.8(8) . . . 7_655 ?

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
N21 H21A O4 0.89 1.95 2.819(3) 165.9 7_655 yes
N21 H21B O5 0.89 2.50 2.971(4) 113.5 7_655 yes
N21 H21B O6 0.89 2.17 2.955(4) 146.7 7_655 yes
C27 H27A O4 0.96 2.53 3.310(5) 138.1 4_545 yes
C27 H27B O5 0.96 2.60 3.535(5) 165.3 3_444 yes
C29 H29A O1 0.97 2.35 3.287(4) 161.4 . yes
C29 H29B O3 0.97 2.42 3.346(5) 160.2 . yes

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.060


