# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_223
_database_code_depnum_ccdc_archive 'CCDC 1504430'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H40 N12 O7'
_chemical_formula_weight         836.87

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.1722(2)
_cell_length_b                   12.4739(3)
_cell_length_c                   14.8531(3)
_cell_angle_alpha                66.9784(10)
_cell_angle_beta                 77.9463(10)
_cell_angle_gamma                76.9647(10)
_cell_volume                     2003.74(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.57

_exptl_crystal_description       Square
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31045
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7027
_reflns_number_gt                5359
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0810P)²+1.0190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7027
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
C1 C 0.62376(18) 0.0968(2) 0.37110(16) 0.0422(5) Uani 1 1 d . . . . .
C2 C 0.6871(2) -0.0151(2) 0.40448(17) 0.0504(6) Uani 1 1 d . . . . .
H2 H 0.7610 -0.0250 0.4176 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6396(2) -0.1108(2) 0.41790(18) 0.0577(7) Uani 1 1 d . . . . .
H3 H 0.6812 -0.1865 0.4392 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5294(2) -0.0935(2) 0.39943(17) 0.0514(6) Uani 1 1 d . . . . .
H4 H 0.4950 -0.1572 0.4088 0.062 Uiso 1 1 calc R U . . .
C5 C 0.47096(18) 0.02040(18) 0.36676(15) 0.0389(5) Uani 1 1 d . . . . .
C6 C 0.34930(19) 0.04189(19) 0.34965(16) 0.0423(5) Uani 1 1 d . . . . .
C7 C 0.18630(19) 0.1886(2) 0.29015(17) 0.0479(6) Uani 1 1 d . . . . .
H7A H 0.1653 0.1308 0.2709 0.057 Uiso 1 1 calc R U . . .
H7B H 0.1778 0.2640 0.2361 0.057 Uiso 1 1 calc R U . . .
C8 C 0.10697(18) 0.19843(19) 0.38050(17) 0.0426(5) Uani 1 1 d . . . . .
C9 C 0.0099(2) 0.1466(2) 0.4156(2) 0.0612(7) Uani 1 1 d . . . . .
H9 H -0.0099 0.1052 0.3828 0.073 Uiso 1 1 calc R U . . .
C10 C -0.0574(2) 0.1570(3) 0.5000(2) 0.0700(8) Uani 1 1 d . . . . .
H10 H -0.1219 0.1210 0.5256 0.084 Uiso 1 1 calc R U . . .
C11 C -0.0277(2) 0.2210(2) 0.5454(2) 0.0584(7) Uani 1 1 d . . . . .
H11 H -0.0709 0.2283 0.6028 0.070 Uiso 1 1 calc R U . . .
C12 C 0.06782(17) 0.27428(19) 0.50404(16) 0.0424(5) Uani 1 1 d . . . . .
C13 C 0.10004(18) 0.3530(2) 0.54635(16) 0.0455(5) Uani 1 1 d . . . . .
C14 C 0.2366(2) 0.4777(2) 0.5284(2) 0.0552(6) Uani 1 1 d . . . . .
H14A H 0.2622 0.4365 0.5927 0.066 Uiso 1 1 calc R U . . .
H14B H 0.1757 0.5414 0.5331 0.066 Uiso 1 1 calc R U . . .
C15 C 0.33325(19) 0.5279(2) 0.45409(17) 0.0448(5) Uani 1 1 d . . . . .
C16 C 0.3345(2) 0.6491(2) 0.4096(2) 0.0583(7) Uani 1 1 d . . . . .
H16 H 0.2745 0.7018 0.4265 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4241(3) 0.6903(2) 0.3411(2) 0.0633(7) Uani 1 1 d . . . . .
H17 H 0.4243 0.7709 0.3087 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5132(2) 0.6104(2) 0.32117(19) 0.0556(6) Uani 1 1 d . . . . .
H18 H 0.5765 0.6356 0.2765 0.067 Uiso 1 1 calc R U . . .
C19 C 0.50749(19) 0.49157(19) 0.36864(16) 0.0422(5) Uani 1 1 d . . . . .
C20 C 0.60647(19) 0.4046(2) 0.34814(16) 0.0453(5) Uani 1 1 d . . . . .
C21 C 0.6723(2) 0.2038(2) 0.3551(2) 0.0599(7) Uani 1 1 d . . . . .
H21A H 0.7286 0.1824 0.3994 0.072 Uiso 1 1 calc R U . . .
H21B H 0.7103 0.2327 0.2879 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5889(2) 0.6522(3) 0.01274(17) 0.0569(7) Uani 1 1 d . . . . .
C23 C 0.6768(2) 0.5601(4) 0.0069(2) 0.0773(10) Uani 1 1 d . . . . .
H23 H 0.7440 0.5762 -0.0354 0.093 Uiso 1 1 calc R U . . .
C24 C 0.6632(3) 0.4461(4) 0.0640(3) 0.0785(9) Uani 1 1 d . . . . .
H24 H 0.7213 0.3840 0.0617 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5627(2) 0.4247(3) 0.1244(2) 0.0608(7) Uani 1 1 d . . . . .
H25 H 0.5512 0.3480 0.1636 0.073 Uiso 1 1 calc R U . . .
C26 C 0.47918(18) 0.5190(2) 0.12576(16) 0.0442(5) Uani 1 1 d . . . . .
C27 C 0.36684(19) 0.4977(2) 0.18852(16) 0.0442(5) Uani 1 1 d . . . . .
C28 C 0.17818(19) 0.5865(2) 0.24183(16) 0.0528(6) Uani 1 1 d . . . . .
H28A H 0.1535 0.6528 0.2639 0.063 Uiso 1 1 calc R U . . .
H28B H 0.1798 0.5148 0.2999 0.063 Uiso 1 1 calc R U . . .
C29 C 0.09390(18) 0.5877(2) 0.18060(17) 0.0447(5) Uani 1 1 d . . . . .
C30 C 0.0168(2) 0.5094(2) 0.2177(2) 0.0604(7) Uani 1 1 d . . . . .
H30 H 0.0168 0.4539 0.2815 0.072 Uiso 1 1 calc R U . . .
C31 C -0.0594(3) 0.5142(3) 0.1597(3) 0.0815(10) Uani 1 1 d . . . . .
H31 H -0.1118 0.4623 0.1832 0.098 Uiso 1 1 calc R U . . .
C32 C -0.0567(3) 0.5978(3) 0.0657(3) 0.0827(10) Uani 1 1 d . . . . .
H32 H -0.1066 0.6025 0.0242 0.099 Uiso 1 1 calc R U . . .
C33 C 0.0208(2) 0.6740(3) 0.0341(2) 0.0579(7) Uani 1 1 d . . . . .
C34 C 0.0238(3) 0.7694(3) -0.0660(2) 0.0750(9) Uani 1 1 d . . . . .
C35 C 0.1116(3) 0.9382(4) -0.1778(2) 0.0959(13) Uani 1 1 d . . . . .
H35A H 0.0379 0.9844 -0.1933 0.115 Uiso 1 1 calc R U . . .
H35B H 0.1451 0.9076 -0.2300 0.115 Uiso 1 1 calc R U . . .
C36 C 0.1862(4) 1.0150(3) -0.1732(2) 0.0928(13) Uani 1 1 d . . . . .
C37 C 0.1542(5) 1.1371(4) -0.1989(3) 0.141(2) Uani 1 1 d . . . . .
H37 H 0.0832 1.1735 -0.2188 0.170 Uiso 1 1 calc R U . . .
C38 C 0.2285(7) 1.2032(4) -0.1944(4) 0.165(3) Uani 1 1 d . . . . .
H38 H 0.2078 1.2843 -0.2105 0.198 Uiso 1 1 calc R U . . .
C39 C 0.3322(6) 1.1482(4) -0.1661(3) 0.134(2) Uani 1 1 d . . . . .
H39 H 0.3838 1.1914 -0.1634 0.160 Uiso 1 1 calc R U . . .
C40 C 0.3604(4) 1.0262(3) -0.1411(2) 0.0884(12) Uani 1 1 d . . . . .
C41 C 0.4763(4) 0.9656(3) -0.1135(2) 0.0898(12) Uani 1 1 d . . . . .
C42 C 0.5998(3) 0.7786(3) -0.0473(2) 0.0817(10) Uani 1 1 d . . . . .
H42A H 0.6293 0.8110 -0.0092 0.098 Uiso 1 1 calc R U . . .
H42B H 0.6539 0.7825 -0.1061 0.098 Uiso 1 1 calc R U . . .
C43 C 0.1957(3) 0.9254(4) 0.1377(5) 0.164(3) Uani 1 1 d . . . . .
H43A H 0.1874 0.9119 0.2069 0.246 Uiso 1 1 calc R U . . .
H43B H 0.1296 0.9086 0.1232 0.246 Uiso 1 1 calc R U . . .
H43C H 0.2038 1.0063 0.1000 0.246 Uiso 1 1 calc R U . . .
N1 N 0.51722(14) 0.11449(15) 0.35205(13) 0.0402(4) Uani 1 1 d . . . . .
N2 N 0.30404(15) 0.15410(15) 0.30752(13) 0.0403(4) Uani 1 1 d . . . . .
H2A H 0.3459 0.2078 0.2901 0.048 Uiso 1 1 calc R U . . .
N3 N 0.13518(14) 0.26201(15) 0.42390(13) 0.0398(4) Uani 1 1 d . . . . .
N4 N 0.19431(15) 0.39708(16) 0.50076(13) 0.0428(4) Uani 1 1 d . . . . .
H4A H 0.2322 0.3769 0.4525 0.051 Uiso 1 1 calc R U . . .
N5 N 0.41880(15) 0.44958(15) 0.43285(13) 0.0407(4) Uani 1 1 d . . . . .
N6 N 0.58536(16) 0.29621(16) 0.37221(15) 0.0487(5) Uani 1 1 d . . . . .
H6 H 0.5181 0.2807 0.3987 0.058 Uiso 1 1 calc R U . . .
N7 N 0.49082(15) 0.63132(18) 0.07208(13) 0.0468(5) Uani 1 1 d . . . . .
N8 N 0.29217(15) 0.59313(16) 0.18825(13) 0.0432(4) Uani 1 1 d . . . . .
H8 H 0.3119 0.6614 0.1552 0.052 Uiso 1 1 calc R U . . .
N9 N 0.09573(15) 0.67005(18) 0.09001(14) 0.0474(5) Uani 1 1 d . . . . .
N10 N 0.0975(2) 0.8415(3) -0.08542(16) 0.0779(8) Uani 1 1 d . . . . .
H10A H 0.1386 0.8301 -0.0409 0.094 Uiso 1 1 calc R U . . .
N11 N 0.2887(2) 0.9610(2) -0.14402(16) 0.0715(7) Uani 1 1 d . . . . .
N12 N 0.4926(2) 0.8492(2) -0.07588(17) 0.0697(7) Uani 1 1 d . . . . .
H12 H 0.4365 0.8137 -0.0680 0.084 Uiso 1 1 calc R U . . .
O1 O 0.29670(15) -0.04108(15) 0.37434(15) 0.0657(5) Uani 1 1 d . . . . .
O2 O 0.04120(16) 0.3736(2) 0.61717(14) 0.0746(6) Uani 1 1 d . . . . .
O3 O 0.70039(16) 0.43266(18) 0.31150(16) 0.0732(6) Uani 1 1 d . . . . .
O4 O 0.34698(17) 0.39689(16) 0.23570(16) 0.0753(6) Uani 1 1 d . . . . .
O5 O -0.0376(3) 0.7799(3) -0.1253(2) 0.1272(11) Uani 1 1 d . . . . .
O6 O 0.5513(3) 1.0230(3) -0.1276(3) 0.1559(14) Uani 1 1 d . . . . .
O7 O 0.2896(2) 0.8537(3) 0.1139(3) 0.1192(9) Uani 1 1 d . . . . .
H7 H 0.3461 0.8846 0.1032 0.179 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
C1 N1 1.336(3) . ?
C1 C2 1.386(3) . ?
C1 C21 1.495(3) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.337(3) . ?
C5 C6 1.501(3) . ?
C6 O1 1.233(3) . ?
C6 N2 1.329(3) . ?
C7 N2 1.447(3) . ?
C7 C8 1.511(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.333(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9300 . ?
C12 N3 1.338(3) . ?
C12 C13 1.507(3) . ?
C13 O2 1.225(3) . ?
C13 N4 1.322(3) . ?
C14 N4 1.446(3) . ?
C14 C15 1.498(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N5 1.336(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.367(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 N5 1.336(3) . ?
C19 C20 1.496(3) . ?
C20 O3 1.224(3) . ?
C20 N6 1.327(3) . ?
C21 N6 1.443(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N7 1.339(3) . ?
C22 C23 1.399(4) . ?
C22 C42 1.497(4) . ?
C23 C24 1.369(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(3) . ?
C25 H25 0.9300 . ?
C26 N7 1.337(3) . ?
C26 C27 1.499(3) . ?
C27 O4 1.228(3) . ?
C27 N8 1.324(3) . ?
C28 N8 1.451(3) . ?
C28 C29 1.501(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N9 1.335(3) . ?
C29 C30 1.384(3) . ?
C30 C31 1.369(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C33 N9 1.337(3) . ?
C33 C34 1.497(4) . ?
C34 O5 1.221(3) . ?
C34 N10 1.323(4) . ?
C35 N10 1.438(4) . ?
C35 C36 1.490(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N11 1.347(5) . ?
C36 C37 1.398(5) . ?
C37 C38 1.382(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.359(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(5) . ?
C39 H39 0.9300 . ?
C40 N11 1.338(5) . ?
C40 C41 1.499(6) . ?
C41 O6 1.220(4) . ?
C41 N12 1.319(4) . ?
C42 N12 1.442(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 O7 1.360(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N2 H2A 0.8600 . ?
N4 H4A 0.8600 . ?
N6 H6 0.8600 . ?
N8 H8 0.8600 . ?
N10 H10A 0.8600 . ?
N12 H12 0.8600 . ?
O7 H7 0.8200 . ?

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
N1 C1 C2 122.1(2) . . ?
N1 C1 C21 116.89(19) . . ?
C2 C1 C21 121.0(2) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 C6 117.38(18) . . ?
C4 C5 C6 119.9(2) . . ?
O1 C6 N2 123.5(2) . . ?
O1 C6 C5 120.7(2) . . ?
N2 C6 C5 115.77(18) . . ?
N2 C7 C8 112.04(18) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 121.6(2) . . ?
N3 C8 C7 115.95(19) . . ?
C9 C8 C7 122.4(2) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N3 C12 C11 122.8(2) . . ?
N3 C12 C13 116.29(19) . . ?
C11 C12 C13 120.9(2) . . ?
O2 C13 N4 123.9(2) . . ?
O2 C13 C12 121.2(2) . . ?
N4 C13 C12 114.86(19) . . ?
N4 C14 C15 110.82(19) . . ?
N4 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N5 C15 C16 121.7(2) . . ?
N5 C15 C14 116.0(2) . . ?
C16 C15 C14 122.3(2) . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 118.7(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N5 C19 C18 123.7(2) . . ?
N5 C19 C20 117.88(18) . . ?
C18 C19 C20 118.4(2) . . ?
O3 C20 N6 122.8(2) . . ?
O3 C20 C19 121.5(2) . . ?
N6 C20 C19 115.66(19) . . ?
N6 C21 C1 111.71(19) . . ?
N6 C21 H21A 109.3 . . ?
C1 C21 H21A 109.3 . . ?
N6 C21 H21B 109.3 . . ?
C1 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
N7 C22 C23 121.4(3) . . ?
N7 C22 C42 116.9(3) . . ?
C23 C22 C42 121.7(3) . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N7 C26 C25 123.7(2) . . ?
N7 C26 C27 116.7(2) . . ?
C25 C26 C27 119.6(2) . . ?
O4 C27 N8 123.3(2) . . ?
O4 C27 C26 120.8(2) . . ?
N8 C27 C26 115.98(19) . . ?
N8 C28 C29 112.69(19) . . ?
N8 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
N8 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
N9 C29 C30 122.2(2) . . ?
N9 C29 C28 116.4(2) . . ?
C30 C29 C28 121.4(2) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 118.4(3) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
N9 C33 C32 123.0(3) . . ?
N9 C33 C34 116.0(3) . . ?
C32 C33 C34 121.0(3) . . ?
O5 C34 N10 122.5(3) . . ?
O5 C34 C33 122.3(4) . . ?
N10 C34 C33 115.1(2) . . ?
N10 C35 C36 110.9(3) . . ?
N10 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
N10 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N11 C36 C37 120.9(5) . . ?
N11 C36 C35 116.4(3) . . ?
C37 C36 C35 122.7(4) . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 119.1(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 119.2(6) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
N11 C40 C39 122.3(5) . . ?
N11 C40 C41 118.2(3) . . ?
C39 C40 C41 119.5(4) . . ?
O6 C41 N12 122.7(5) . . ?
O6 C41 C40 120.4(4) . . ?
N12 C41 C40 116.9(3) . . ?
N12 C42 C22 112.3(2) . . ?
N12 C42 H42A 109.1 . . ?
C22 C42 H42A 109.1 . . ?
N12 C42 H42B 109.1 . . ?
C22 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C1 N1 C5 118.29(18) . . ?
C6 N2 C7 121.94(19) . . ?
C6 N2 H2A 119.0 . . ?
C7 N2 H2A 119.0 . . ?
C8 N3 C12 118.64(19) . . ?
C13 N4 C14 122.9(2) . . ?
C13 N4 H4A 118.6 . . ?
C14 N4 H4A 118.6 . . ?
C19 N5 C15 117.35(19) . . ?
C20 N6 C21 121.7(2) . . ?
C20 N6 H6 119.2 . . ?
C21 N6 H6 119.2 . . ?
C26 N7 C22 117.8(2) . . ?
C27 N8 C28 122.3(2) . . ?
C27 N8 H8 118.9 . . ?
C28 N8 H8 118.9 . . ?
C29 N9 C33 117.7(2) . . ?
C34 N10 C35 122.7(3) . . ?
C34 N10 H10A 118.7 . . ?
C35 N10 H10A 118.7 . . ?
C40 N11 C36 118.9(3) . . ?
C41 N12 C42 123.3(3) . . ?
C41 N12 H12 118.4 . . ?
C42 N12 H12 118.4 . . ?
C43 O7 H7 109.5 . . ?

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
N1 C1 C2 C3 0.4(3) . . . . ?
C21 C1 C2 C3 -179.8(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 N1 0.2(3) . . . . ?
C3 C4 C5 C6 -177.7(2) . . . . ?
N1 C5 C6 O1 -170.2(2) . . . . ?
C4 C5 C6 O1 7.9(3) . . . . ?
N1 C5 C6 N2 9.5(3) . . . . ?
C4 C5 C6 N2 -172.5(2) . . . . ?
N2 C7 C8 N3 49.7(3) . . . . ?
N2 C7 C8 C9 -131.3(2) . . . . ?
N3 C8 C9 C10 -2.6(4) . . . . ?
C7 C8 C9 C10 178.5(2) . . . . ?
C8 C9 C10 C11 1.6(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 N3 -2.9(4) . . . . ?
C10 C11 C12 C13 175.6(2) . . . . ?
N3 C12 C13 O2 177.0(2) . . . . ?
C11 C12 C13 O2 -1.5(3) . . . . ?
N3 C12 C13 N4 -2.5(3) . . . . ?
C11 C12 C13 N4 179.0(2) . . . . ?
N4 C14 C15 N5 -52.8(3) . . . . ?
N4 C14 C15 C16 127.3(2) . . . . ?
N5 C15 C16 C17 1.1(4) . . . . ?
C14 C15 C16 C17 -179.0(2) . . . . ?
C15 C16 C17 C18 -2.9(4) . . . . ?
C16 C17 C18 C19 2.1(4) . . . . ?
C17 C18 C19 N5 0.6(4) . . . . ?
C17 C18 C19 C20 -178.7(2) . . . . ?
N5 C19 C20 O3 -161.1(2) . . . . ?
C18 C19 C20 O3 18.3(3) . . . . ?
N5 C19 C20 N6 18.9(3) . . . . ?
C18 C19 C20 N6 -161.7(2) . . . . ?
N1 C1 C21 N6 30.5(3) . . . . ?
C2 C1 C21 N6 -149.3(2) . . . . ?
N7 C22 C23 C24 -0.9(4) . . . . ?
C42 C22 C23 C24 179.4(3) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 N7 -0.8(4) . . . . ?
C24 C25 C26 C27 177.8(2) . . . . ?
N7 C26 C27 O4 175.9(2) . . . . ?
C25 C26 C27 O4 -2.9(3) . . . . ?
N7 C26 C27 N8 -3.3(3) . . . . ?
C25 C26 C27 N8 178.0(2) . . . . ?
N8 C28 C29 N9 -47.4(3) . . . . ?
N8 C28 C29 C30 134.2(2) . . . . ?
N9 C29 C30 C31 1.1(4) . . . . ?
C28 C29 C30 C31 179.4(2) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C30 C31 C32 C33 -0.9(5) . . . . ?
C31 C32 C33 N9 1.0(5) . . . . ?
C31 C32 C33 C34 -177.5(3) . . . . ?
N9 C33 C34 O5 177.5(3) . . . . ?
C32 C33 C34 O5 -3.9(5) . . . . ?
N9 C33 C34 N10 -2.6(4) . . . . ?
C32 C33 C34 N10 176.0(3) . . . . ?
N10 C35 C36 N11 53.7(4) . . . . ?
N10 C35 C36 C37 -127.3(3) . . . . ?
N11 C36 C37 C38 0.0(5) . . . . ?
C35 C36 C37 C38 -178.9(4) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C40 -0.8(7) . . . . ?
C38 C39 C40 N11 0.1(5) . . . . ?
C38 C39 C40 C41 177.7(4) . . . . ?
N11 C40 C41 O6 166.1(3) . . . . ?
C39 C40 C41 O6 -11.6(5) . . . . ?
N11 C40 C41 N12 -12.6(4) . . . . ?
C39 C40 C41 N12 169.7(3) . . . . ?
N7 C22 C42 N12 -32.9(3) . . . . ?
C23 C22 C42 N12 146.8(3) . . . . ?
C2 C1 N1 C5 0.6(3) . . . . ?
C21 C1 N1 C5 -179.2(2) . . . . ?
C4 C5 N1 C1 -0.9(3) . . . . ?
C6 C5 N1 C1 177.08(18) . . . . ?
O1 C6 N2 C7 2.2(3) . . . . ?
C5 C6 N2 C7 -177.44(18) . . . . ?
C8 C7 N2 C6 83.5(3) . . . . ?
C9 C8 N3 C12 0.7(3) . . . . ?
C7 C8 N3 C12 179.73(18) . . . . ?
C11 C12 N3 C8 2.0(3) . . . . ?
C13 C12 N3 C8 -176.47(18) . . . . ?
O2 C13 N4 C14 -1.7(4) . . . . ?
C12 C13 N4 C14 177.7(2) . . . . ?
C15 C14 N4 C13 -170.7(2) . . . . ?
C18 C19 N5 C15 -2.4(3) . . . . ?
C20 C19 N5 C15 176.93(18) . . . . ?
C16 C15 N5 C19 1.5(3) . . . . ?
C14 C15 N5 C19 -178.38(19) . . . . ?
O3 C20 N6 C21 -1.0(4) . . . . ?
C19 C20 N6 C21 179.0(2) . . . . ?
C1 C21 N6 C20 -169.7(2) . . . . ?
C25 C26 N7 C22 1.0(3) . . . . ?
C27 C26 N7 C22 -177.63(19) . . . . ?
C23 C22 N7 C26 -0.2(3) . . . . ?
C42 C22 N7 C26 179.5(2) . . . . ?
O4 C27 N8 C28 -1.9(4) . . . . ?
C26 C27 N8 C28 177.19(19) . . . . ?
C29 C28 N8 C27 -90.6(3) . . . . ?
C30 C29 N9 C33 -1.0(3) . . . . ?
C28 C29 N9 C33 -179.4(2) . . . . ?
C32 C33 N9 C29 0.0(4) . . . . ?
C34 C33 N9 C29 178.5(2) . . . . ?
O5 C34 N10 C35 -0.1(5) . . . . ?
C33 C34 N10 C35 -179.9(3) . . . . ?
C36 C35 N10 C34 171.0(3) . . . . ?
C39 C40 N11 C36 0.7(4) . . . . ?
C41 C40 N11 C36 -176.9(2) . . . . ?
C37 C36 N11 C40 -0.8(4) . . . . ?
C35 C36 N11 C40 178.2(2) . . . . ?
O6 C41 N12 C42 0.4(5) . . . . ?
C40 C41 N12 C42 179.0(3) . . . . ?
C22 C42 N12 C41 167.6(3) . . . . ?

_refine_diff_density_max         0.897
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_329
_database_code_depnum_ccdc_archive 'CCDC 1504429'
_audit_update_record             
;
2016-10-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H36 N6 O6, H2 O '
_chemical_formula_sum            'C42 H38 N6 O7'
_chemical_formula_weight         738.78

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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   7.2737(3)
_cell_length_b                   19.6223(8)
_cell_length_c                   26.0959(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.556(2)
_cell_angle_gamma                90
_cell_volume                     3712.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3594
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      20.96

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27854
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6551
_reflns_number_gt                3824
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1796P)²+1.0527P] 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_number_reflns         6551
_refine_ls_number_parameters     492
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2970
_refine_ls_wR_factor_gt          0.2533
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.049
_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
C37 C 0.6961(13) 1.4304(2) 0.1798(3) 0.139(3) Uani 1 1 d G . . . .
C42 C 0.657(2) 1.4848(3) 0.1466(3) 0.329(4) Uani 1 1 d G U . . .
H42 H 0.6017 1.4771 0.1138 0.394 Uiso 1 1 calc R U . . .
C41 C 0.702(2) 1.5508(2) 0.1624(4) 0.329(4) Uani 1 1 d G U . . .
H41 H 0.6762 1.5872 0.1402 0.395 Uiso 1 1 calc R U . . .
C40 C 0.7853(19) 1.5624(2) 0.2114(4) 0.330(4) Uani 1 1 d G U . . .
H40 H 0.8151 1.6066 0.2220 0.396 Uiso 1 1 calc R U . . .
C39 C 0.824(2) 1.5080(3) 0.2446(4) 0.331(4) Uani 1 1 d G U . . .
H39 H 0.8796 1.5157 0.2774 0.397 Uiso 1 1 calc R U . . .
C38 C 0.7793(18) 1.4420(3) 0.2288(3) 0.331(4) Uani 1 1 d G U . . .
H38 H 0.8051 1.4056 0.2510 0.397 Uiso 1 1 calc R U . . .
H1O H 0.075(7) 0.044(3) 0.353(2) 0.066(17) Uiso 1 1 d . . . . .
H2O H 0.025(10) 0.023(3) 0.399(3) 0.11(2) Uiso 1 1 d . . . . .
C1 C 0.3847(5) 0.9514(2) 0.04464(15) 0.0376(9) Uani 1 1 d . . . . .
C2 C 0.2718(5) 0.9096(2) 0.01277(15) 0.0396(9) Uani 1 1 d . . . . .
H2 H 0.1538 0.9232 0.0007 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3423(5) 0.8470(2) -0.00020(16) 0.0420(10) Uani 1 1 d . . . . .
C4 C 0.5208(6) 0.8292(2) 0.01857(16) 0.0450(10) Uani 1 1 d . . . . .
H4 H 0.5705 0.7873 0.0104 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6224(5) 0.8749(2) 0.04949(16) 0.0430(10) Uani 1 1 d . . . . .
C6 C 0.8143(6) 0.8598(2) 0.07156(17) 0.0532(12) Uani 1 1 d . . . . .
H6A H 0.8511 0.8149 0.0606 0.064 Uiso 1 1 calc R U . . .
H6B H 0.8991 0.8930 0.0591 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7912(6) 0.8069(2) 0.15505(19) 0.0515(12) Uani 1 1 d . . . . .
C8 C 0.7720(5) 0.8187(2) 0.21125(17) 0.0437(10) Uani 1 1 d . . . . .
C9 C 0.7514(6) 0.7656(2) 0.24311(19) 0.0530(12) Uani 1 1 d . . . . .
H9 H 0.7501 0.7212 0.2307 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7323(6) 0.7783(2) 0.29447(19) 0.0510(11) Uani 1 1 d . . . . .
C11 C 0.7317(5) 0.8449(2) 0.31096(18) 0.0462(11) Uani 1 1 d . . . . .
H11 H 0.7138 0.8553 0.3450 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7584(5) 0.8962(2) 0.27571(17) 0.0436(10) Uani 1 1 d . . . . .
C13 C 0.7780(8) 0.9679(2) 0.29475(19) 0.0637(14) Uani 1 1 d . . . . .
H13A H 0.6960 0.9746 0.3219 0.076 Uiso 1 1 calc R U . . .
H13B H 0.9032 0.9746 0.3096 0.076 Uiso 1 1 calc R U . . .
C14 C 0.7826(5) 1.0841(2) 0.26414(15) 0.0364(9) Uani 1 1 d . . . . .
C15 C 0.7046(5) 1.1331(2) 0.22403(15) 0.0354(9) Uani 1 1 d . . . . .
C16 C 0.7424(5) 1.2011(2) 0.22959(16) 0.0424(10) Uani 1 1 d . . . . .
H16 H 0.8168 1.2169 0.2577 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6686(6) 1.2460(2) 0.19281(18) 0.0479(11) Uani 1 1 d . . . . .
C18 C 0.5595(6) 1.2204(2) 0.15195(17) 0.0475(11) Uani 1 1 d . . . . .
H18 H 0.5101 1.2493 0.1261 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5241(5) 1.15106(19) 0.14968(15) 0.0372(9) Uani 1 1 d . . . . .
C20 C 0.3902(5) 1.1233(2) 0.10787(16) 0.0404(10) Uani 1 1 d . . . . .
H20A H 0.2686 1.1213 0.1206 0.048 Uiso 1 1 calc R U . . .
H20B H 0.3838 1.1546 0.0790 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3161(5) 1.0191(2) 0.06141(15) 0.0392(10) Uani 1 1 d . . . . .
C22 C 0.0706(6) 0.8138(2) -0.05268(19) 0.0548(12) Uani 1 1 d . . . . .
H22A H 0.0760 0.8476 -0.0796 0.066 Uiso 1 1 calc R U . . .
H22B H -0.0054 0.8315 -0.0268 0.066 Uiso 1 1 calc R U . . .
C23 C -0.0084(6) 0.7487(2) -0.07440(19) 0.0529(12) Uani 1 1 d . . . . .
C24 C -0.0571(6) 0.7422(2) -0.1262(2) 0.0579(12) Uani 1 1 d . . . . .
H24 H -0.0436 0.7791 -0.1479 0.070 Uiso 1 1 calc R U . . .
C25 C -0.1255(8) 0.6817(3) -0.1462(3) 0.0800(18) Uani 1 1 d . . . . .
H25 H -0.1562 0.6777 -0.1814 0.096 Uiso 1 1 calc R U . . .
C26 C -0.1483(9) 0.6280(3) -0.1150(3) 0.100(2) Uani 1 1 d . . . . .
H26 H -0.1950 0.5873 -0.1287 0.120 Uiso 1 1 calc R U . . .
C27 C -0.1038(13) 0.6331(3) -0.0639(4) 0.131(3) Uani 1 1 d . . . . .
H27 H -0.1207 0.5960 -0.0427 0.157 Uiso 1 1 calc R U . . .
C28 C -0.0325(11) 0.6939(3) -0.0429(3) 0.107(3) Uani 1 1 d . . . . .
H28 H -0.0014 0.6972 -0.0078 0.128 Uiso 1 1 calc R U . . .
C29 C 0.7087(8) 0.7353(3) 0.3777(2) 0.0709(15) Uani 1 1 d . . . . .
H29A H 0.5959 0.7593 0.3838 0.085 Uiso 1 1 calc R U . . .
H29B H 0.8125 0.7635 0.3900 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7158(8) 0.6678(3) 0.4060(2) 0.0700(15) Uani 1 1 d . . . . .
C31 C 0.8625(11) 0.6261(3) 0.4051(3) 0.103(2) Uani 1 1 d . . . . .
H31 H 0.9585 0.6376 0.3853 0.124 Uiso 1 1 calc R U . . .
C32 C 0.8721(15) 0.5665(4) 0.4335(4) 0.129(3) Uani 1 1 d . . . . .
H32 H 0.9731 0.5378 0.4319 0.155 Uiso 1 1 calc R U . . .
C33 C 0.7402(18) 0.5504(4) 0.4624(4) 0.132(3) Uani 1 1 d . . . . .
H33 H 0.7485 0.5100 0.4811 0.159 Uiso 1 1 calc R U . . .
C34 C 0.5931(16) 0.5908(4) 0.4656(4) 0.139(4) Uani 1 1 d . . . . .
H34 H 0.5019 0.5797 0.4872 0.167 Uiso 1 1 calc R U . . .
C35 C 0.5798(11) 0.6497(3) 0.4358(3) 0.105(2) Uani 1 1 d . . . . .
H35 H 0.4757 0.6772 0.4365 0.126 Uiso 1 1 calc R U . . .
C36 C 0.6526(8) 1.3599(2) 0.1604(3) 0.0829(18) Uani 1 1 d . . . . .
H36A H 0.5211 1.3553 0.1515 0.099 Uiso 1 1 calc R U . . .
H36B H 0.7168 1.3508 0.1299 0.099 Uiso 1 1 calc R U . . .
N1 N 0.5552(4) 0.93514(18) 0.06291(13) 0.0441(9) Uani 1 1 d . . . . .
N2 N 0.8219(5) 0.86230(19) 0.12710(14) 0.0489(9) Uani 1 1 d . . . . .
H2A H 0.8468 0.9003 0.1425 0.059 Uiso 1 1 calc R U . . .
N3 N 0.7753(4) 0.88479(16) 0.22610(14) 0.0434(9) Uani 1 1 d . . . . .
N4 N 0.7376(5) 1.01898(17) 0.25564(13) 0.0457(9) Uani 1 1 d . . . . .
H4A H 0.6838 1.0072 0.2264 0.055 Uiso 1 1 calc R U . . .
N5 N 0.5937(4) 1.10675(15) 0.18498(12) 0.0360(8) Uani 1 1 d . . . . .
N6 N 0.4375(4) 1.05640(16) 0.08984(13) 0.0403(8) Uani 1 1 d . . . . .
H6 H 0.5463 1.0405 0.0977 0.048 Uiso 1 1 calc R U . . .
O1 O 0.2530(4) 0.79875(15) -0.03018(12) 0.0574(9) Uani 1 1 d . . . . .
O2 O 0.7823(6) 0.74906(18) 0.13660(15) 0.0831(12) Uani 1 1 d . . . . .
O3 O 0.7150(5) 0.72274(17) 0.32484(14) 0.0722(10) Uani 1 1 d . . . . .
O4 O 0.8796(4) 1.10351(14) 0.30209(11) 0.0458(7) Uani 1 1 d . . . . .
O5 O 0.7117(5) 1.31283(15) 0.20067(15) 0.0697(10) Uani 1 1 d . . . . .
O6 O 0.1573(4) 1.03884(15) 0.04899(12) 0.0558(9) Uani 1 1 d . . . . .
O7 O 0.1295(5) 0.0281(2) 0.37934(17) 0.0691(11) 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
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C37 C36 1.498(7) . ?
C42 C41 1.3900 . ?
C42 H42 0.9300 . ?
C41 C40 1.3900 . ?
C41 H41 0.9300 . ?
C40 C39 1.3900 . ?
C40 H40 0.9300 . ?
C39 C38 1.3900 . ?
C39 H39 0.9300 . ?
C38 H38 0.9300 . ?
C1 N1 1.332(5) . ?
C1 C2 1.389(5) . ?
C1 C21 1.498(6) . ?
C2 C3 1.383(6) . ?
C2 H2 0.9300 . ?
C3 O1 1.360(5) . ?
C3 C4 1.396(5) . ?
C4 C5 1.380(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.337(5) . ?
C5 C6 1.496(5) . ?
C6 N2 1.447(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O2 1.233(5) . ?
C7 N2 1.338(6) . ?
C7 C8 1.502(7) . ?
C8 C9 1.348(6) . ?
C8 N3 1.354(5) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9300 . ?
C10 O3 1.359(5) . ?
C10 C11 1.377(6) . ?
C11 C12 1.387(6) . ?
C11 H11 0.9300 . ?
C12 N3 1.329(6) . ?
C12 C13 1.496(6) . ?
C13 N4 1.443(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O4 1.230(4) . ?
C14 N4 1.332(5) . ?
C14 C15 1.500(5) . ?
C15 N5 1.351(5) . ?
C15 C16 1.368(5) . ?
C16 C17 1.380(6) . ?
C16 H16 0.9300 . ?
C17 O5 1.360(5) . ?
C17 C18 1.372(6) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9300 . ?
C19 N5 1.337(5) . ?
C19 C20 1.506(5) . ?
C20 N6 1.445(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O6 1.236(4) . ?
C21 N6 1.327(5) . ?
C22 O1 1.438(5) . ?
C22 C23 1.493(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.373(8) . ?
C23 C24 1.376(7) . ?
C24 C25 1.373(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.350(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.350(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O3 1.404(6) . ?
C29 C30 1.515(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.346(8) . ?
C30 C35 1.354(9) . ?
C31 C32 1.382(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.306(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.340(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(10) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 O5 1.440(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N2 H2A 0.8600 . ?
N4 H4A 0.8600 . ?
N6 H6 0.8600 . ?
O7 H1O 0.82(6) . ?
O7 H2O 0.95(8) . ?

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
C42 C37 C38 120.0 . . ?
C42 C37 C36 118.1(5) . . ?
C38 C37 C36 121.8(5) . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
N1 C1 C2 124.2(4) . . ?
N1 C1 C21 115.5(3) . . ?
C2 C1 C21 120.3(3) . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
O1 C3 C2 126.1(4) . . ?
O1 C3 C4 114.6(4) . . ?
C2 C3 C4 119.3(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 122.4(4) . . ?
N2 C6 C5 109.8(3) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O2 C7 N2 122.8(5) . . ?
O2 C7 C8 121.1(5) . . ?
N2 C7 C8 116.1(4) . . ?
C9 C8 N3 124.3(4) . . ?
C9 C8 C7 120.5(4) . . ?
N3 C8 C7 115.2(4) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
O3 C10 C11 125.2(5) . . ?
O3 C10 C9 116.3(4) . . ?
C11 C10 C9 118.5(4) . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 123.5(4) . . ?
N3 C12 C13 118.0(4) . . ?
C11 C12 C13 118.5(4) . . ?
N4 C13 C12 114.2(4) . . ?
N4 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
N4 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O4 C14 N4 123.3(4) . . ?
O4 C14 C15 121.6(4) . . ?
N4 C14 C15 115.1(3) . . ?
N5 C15 C16 123.8(4) . . ?
N5 C15 C14 116.8(3) . . ?
C16 C15 C14 119.4(3) . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
O5 C17 C18 125.6(4) . . ?
O5 C17 C16 116.0(4) . . ?
C18 C17 C16 118.4(4) . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N5 C19 C18 123.4(4) . . ?
N5 C19 C20 116.9(3) . . ?
C18 C19 C20 119.6(3) . . ?
N6 C20 C19 114.0(3) . . ?
N6 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
N6 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O6 C21 N6 122.7(4) . . ?
O6 C21 C1 121.8(3) . . ?
N6 C21 C1 115.5(3) . . ?
O1 C22 C23 107.1(3) . . ?
O1 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
O1 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C28 C23 C24 118.6(5) . . ?
C28 C23 C22 120.4(5) . . ?
C24 C23 C22 120.9(4) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.2(7) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.7(7) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
O3 C29 C30 108.9(4) . . ?
O3 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O3 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C35 117.8(6) . . ?
C31 C30 C29 121.2(6) . . ?
C35 C30 C29 120.8(6) . . ?
C30 C31 C32 120.7(8) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.4(9) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 121.2(8) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 118.6(8) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C30 C35 C34 121.1(8) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
O5 C36 C37 107.6(5) . . ?
O5 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O5 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C1 N1 C5 117.9(3) . . ?
C7 N2 C6 121.6(4) . . ?
C7 N2 H2A 119.2 . . ?
C6 N2 H2A 119.2 . . ?
C12 N3 C8 116.1(4) . . ?
C14 N4 C13 120.9(4) . . ?
C14 N4 H4A 119.5 . . ?
C13 N4 H4A 119.5 . . ?
C19 N5 C15 116.2(3) . . ?
C21 N6 C20 121.1(3) . . ?
C21 N6 H6 119.4 . . ?
C20 N6 H6 119.4 . . ?
C3 O1 C22 118.3(3) . . ?
C10 O3 C29 116.3(4) . . ?
C17 O5 C36 117.2(4) . . ?
H1O O7 H2O 97(5) . . ?

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
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 -177.6(8) . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 177.5(9) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
C21 C1 C2 C3 -178.4(4) . . . . ?
C1 C2 C3 O1 179.0(4) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
O1 C3 C4 C5 -179.9(4) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 N1 1.2(7) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
N1 C5 C6 N2 58.1(5) . . . . ?
C4 C5 C6 N2 -120.4(4) . . . . ?
O2 C7 C8 C9 2.4(6) . . . . ?
N2 C7 C8 C9 -176.2(4) . . . . ?
O2 C7 C8 N3 -176.9(4) . . . . ?
N2 C7 C8 N3 4.5(5) . . . . ?
N3 C8 C9 C10 0.0(6) . . . . ?
C7 C8 C9 C10 -179.3(4) . . . . ?
C8 C9 C10 O3 -179.0(4) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
O3 C10 C11 C12 177.4(4) . . . . ?
C9 C10 C11 C12 -2.8(6) . . . . ?
C10 C11 C12 N3 3.6(6) . . . . ?
C10 C11 C12 C13 -173.5(4) . . . . ?
N3 C12 C13 N4 24.4(6) . . . . ?
C11 C12 C13 N4 -158.4(4) . . . . ?
O4 C14 C15 N5 -177.4(3) . . . . ?
N4 C14 C15 N5 2.1(5) . . . . ?
O4 C14 C15 C16 0.2(6) . . . . ?
N4 C14 C15 C16 179.6(3) . . . . ?
N5 C15 C16 C17 -2.0(6) . . . . ?
C14 C15 C16 C17 -179.3(4) . . . . ?
C15 C16 C17 O5 -180.0(4) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
O5 C17 C18 C19 -178.5(4) . . . . ?
C16 C17 C18 C19 1.5(6) . . . . ?
C17 C18 C19 N5 -1.3(6) . . . . ?
C17 C18 C19 C20 174.1(4) . . . . ?
N5 C19 C20 N6 -38.5(5) . . . . ?
C18 C19 C20 N6 145.8(4) . . . . ?
N1 C1 C21 O6 -176.7(4) . . . . ?
C2 C1 C21 O6 2.3(6) . . . . ?
N1 C1 C21 N6 3.9(5) . . . . ?
C2 C1 C21 N6 -177.0(4) . . . . ?
O1 C22 C23 C28 61.3(7) . . . . ?
O1 C22 C23 C24 -118.3(5) . . . . ?
C28 C23 C24 C25 -1.1(8) . . . . ?
C22 C23 C24 C25 178.4(5) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C25 C26 C27 C28 -0.4(14) . . . . ?
C24 C23 C28 C27 0.5(10) . . . . ?
C22 C23 C28 C27 -179.0(7) . . . . ?
C26 C27 C28 C23 0.2(14) . . . . ?
O3 C29 C30 C31 62.1(7) . . . . ?
O3 C29 C30 C35 -122.3(6) . . . . ?
C35 C30 C31 C32 0.6(11) . . . . ?
C29 C30 C31 C32 176.4(7) . . . . ?
C30 C31 C32 C33 -1.3(14) . . . . ?
C31 C32 C33 C34 -0.2(16) . . . . ?
C32 C33 C34 C35 2.3(16) . . . . ?
C31 C30 C35 C34 1.5(11) . . . . ?
C29 C30 C35 C34 -174.3(7) . . . . ?
C33 C34 C35 C30 -3.0(14) . . . . ?
C42 C37 C36 O5 177.6(7) . . . . ?
C38 C37 C36 O5 0.1(11) . . . . ?
C2 C1 N1 C5 0.4(6) . . . . ?
C21 C1 N1 C5 179.4(4) . . . . ?
C4 C5 N1 C1 -1.2(6) . . . . ?
C6 C5 N1 C1 -179.7(4) . . . . ?
O2 C7 N2 C6 11.2(6) . . . . ?
C8 C7 N2 C6 -170.2(3) . . . . ?
C5 C6 N2 C7 90.1(5) . . . . ?
C11 C12 N3 C8 -2.4(5) . . . . ?
C13 C12 N3 C8 174.7(4) . . . . ?
C9 C8 N3 C12 0.6(6) . . . . ?
C7 C8 N3 C12 179.9(3) . . . . ?
O4 C14 N4 C13 9.4(6) . . . . ?
C15 C14 N4 C13 -170.0(4) . . . . ?
C12 C13 N4 C14 -166.9(4) . . . . ?
C18 C19 N5 C15 -0.5(5) . . . . ?
C20 C19 N5 C15 -176.0(3) . . . . ?
C16 C15 N5 C19 2.1(5) . . . . ?
C14 C15 N5 C19 179.6(3) . . . . ?
O6 C21 N6 C20 -0.3(6) . . . . ?
C1 C21 N6 C20 179.0(3) . . . . ?
C19 C20 N6 C21 165.7(4) . . . . ?
C2 C3 O1 C22 2.6(6) . . . . ?
C4 C3 O1 C22 -177.8(4) . . . . ?
C23 C22 O1 C3 -169.0(4) . . . . ?
C11 C10 O3 C29 -4.5(7) . . . . ?
C9 C10 O3 C29 175.6(4) . . . . ?
C30 C29 O3 C10 -172.3(4) . . . . ?
C18 C17 O5 C36 -6.3(7) . . . . ?
C16 C17 O5 C36 173.7(5) . . . . ?
C37 C36 O5 C17 173.8(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
N6 H6 O7 0.86 2.40 3.236(5) 164.5 2_665
N2 H2A O7 0.86 2.58 3.278(6) 139.0 2_665
C20 H20A O4 0.97 2.39 3.202(5) 141.4 2_655
C13 H13B O7 0.97 2.58 3.451(6) 149.7 1_665
C2 H2 O6 0.93 2.62 3.545(5) 170.3 3_575
O7 H2O O6 0.95(8) 2.00(8) 2.918(6) 162(6) 2_545
O7 H1O O4 0.82(6) 2.21(6) 2.996(5) 161(5) 1_445

_refine_diff_density_max         1.216
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.078

