# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_s4214qa
_database_code_depnum_ccdc_archive 'CCDC 1057552'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H88 N12 O12'
_chemical_formula_weight         1025.30
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   9.4643(4)
_cell_length_b                   19.6586(10)
_cell_length_c                   31.9809(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5950.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7056
_cell_measurement_theta_min      4.50
_cell_measurement_theta_max      72.32

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838928
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41565
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         72.49
_reflns_number_total             11298
_reflns_number_gt                10233
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1275P)²+1.5902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_number_reflns         11298
_refine_ls_number_parameters     716
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1892
_refine_ls_wR_factor_gt          0.1841
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8906(4) 0.23582(17) 0.18406(10) 0.0265(6) Uani 1 1 d . . .
C2 C 0.8658(4) 0.18453(19) 0.21294(12) 0.0328(7) Uani 1 1 d . . .
H2 H 0.7787 0.1605 0.2125 0.039 Uiso 1 1 calc R . .
C3 C 0.9678(4) 0.1680(2) 0.24264(12) 0.0385(8) Uani 1 1 d . . .
H3 H 0.9498 0.1330 0.2624 0.046 Uiso 1 1 calc R . .
C4 C 1.0948(4) 0.2023(2) 0.24353(12) 0.0367(8) Uani 1 1 d . . .
H4 H 1.1639 0.1916 0.2641 0.044 Uiso 1 1 calc R . .
C5 C 1.1208(4) 0.25287(19) 0.21399(12) 0.0349(8) Uani 1 1 d . . .
H5 H 1.2088 0.2761 0.2139 0.042 Uiso 1 1 calc R . .
C6 C 1.0182(4) 0.26920(18) 0.18471(11) 0.0316(7) Uani 1 1 d . . .
H6 H 1.0364 0.3040 0.1648 0.038 Uiso 1 1 calc R . .
C7 C 0.7730(4) 0.25242(17) 0.15343(12) 0.0300(7) Uani 1 1 d . . .
H7A H 0.7700 0.2166 0.1317 0.036 Uiso 1 1 calc R . .
H7B H 0.6817 0.2515 0.1685 0.036 Uiso 1 1 calc R . .
C8 C 0.7669(3) 0.37189(17) 0.15915(10) 0.0232(6) Uani 1 1 d . . .
C9 C 0.7647(3) 0.49527(17) 0.15848(10) 0.0240(6) Uani 1 1 d . . .
C10 C 0.7235(4) 0.55061(17) 0.12648(10) 0.0273(7) Uani 1 1 d . . .
H10A H 0.7938 0.5519 0.1040 0.041 Uiso 1 1 calc R . .
H10B H 0.7200 0.5950 0.1404 0.041 Uiso 1 1 calc R . .
H10C H 0.6305 0.5401 0.1147 0.041 Uiso 1 1 calc R . .
C11 C 0.9134(3) 0.5086(2) 0.17492(11) 0.0308(7) Uani 1 1 d . . .
H11A H 0.9451 0.4694 0.1914 0.046 Uiso 1 1 calc R . .
H11B H 0.9127 0.5493 0.1926 0.046 Uiso 1 1 calc R . .
H11C H 0.9778 0.5156 0.1513 0.046 Uiso 1 1 calc R . .
C12 C 0.6574(3) 0.49683(15) 0.19491(9) 0.0211(6) Uani 1 1 d . . .
C13 C 0.4072(3) 0.48507(17) 0.21407(10) 0.0248(6) Uani 1 1 d . . .
C14 C 0.2744(4) 0.4558(2) 0.19342(11) 0.0312(7) Uani 1 1 d . . .
H14A H 0.2564 0.4798 0.1671 0.047 Uiso 1 1 calc R . .
H14B H 0.1934 0.4618 0.2122 0.047 Uiso 1 1 calc R . .
H14C H 0.2884 0.4073 0.1878 0.047 Uiso 1 1 calc R . .
C15 C 0.3805(4) 0.55885(19) 0.22620(11) 0.0329(7) Uani 1 1 d . . .
H15A H 0.4681 0.5790 0.2368 0.049 Uiso 1 1 calc R . .
H15B H 0.3077 0.5607 0.2480 0.049 Uiso 1 1 calc R . .
H15C H 0.3485 0.5843 0.2016 0.049 Uiso 1 1 calc R . .
C16 C 0.4393(3) 0.44207(17) 0.25372(10) 0.0225(6) Uani 1 1 d . . .
C17 C 0.5005(3) 0.32757(17) 0.28013(10) 0.0243(6) Uani 1 1 d . . .
C18 C 0.5493(4) 0.26062(18) 0.25990(11) 0.0293(7) Uani 1 1 d . . .
H18A H 0.4746 0.2433 0.2416 0.044 Uiso 1 1 calc R . .
H18B H 0.5694 0.2271 0.2818 0.044 Uiso 1 1 calc R . .
H18C H 0.6350 0.2688 0.2435 0.044 Uiso 1 1 calc R . .
C19 C 0.3673(4) 0.31561(19) 0.30632(11) 0.0300(7) Uani 1 1 d . . .
H19A H 0.3351 0.3589 0.3181 0.045 Uiso 1 1 calc R . .
H19B H 0.3886 0.2837 0.3290 0.045 Uiso 1 1 calc R . .
H19C H 0.2928 0.2965 0.2885 0.045 Uiso 1 1 calc R . .
C20 C 0.6216(3) 0.35416(16) 0.30813(10) 0.0226(6) Uani 1 1 d . . .
C21 C 0.8636(3) 0.39707(16) 0.31102(10) 0.0234(6) Uani 1 1 d . . .
C22 C 0.9712(3) 0.42504(18) 0.27991(10) 0.0256(6) Uani 1 1 d . . .
H22A H 1.0014 0.3886 0.2610 0.038 Uiso 1 1 calc R . .
H22B H 1.0533 0.4427 0.2951 0.038 Uiso 1 1 calc R . .
H22C H 0.9280 0.4618 0.2636 0.038 Uiso 1 1 calc R . .
C23 C 0.9290(4) 0.33817(17) 0.33588(10) 0.0273(7) Uani 1 1 d . . .
H23A H 0.8614 0.3223 0.3570 0.041 Uiso 1 1 calc R . .
H23B H 1.0154 0.3539 0.3497 0.041 Uiso 1 1 calc R . .
H23C H 0.9519 0.3007 0.3168 0.041 Uiso 1 1 calc R . .
C24 C 0.8201(3) 0.45494(16) 0.34138(10) 0.0203(6) Uani 1 1 d . . .
C25 C 0.7070(3) 0.56685(16) 0.34621(10) 0.0228(6) Uani 1 1 d . . .
C26 C 0.8403(4) 0.60707(17) 0.35772(10) 0.0279(7) Uani 1 1 d . . .
H26A H 0.8974 0.5805 0.3774 0.042 Uiso 1 1 calc R . .
H26B H 0.8131 0.6503 0.3707 0.042 Uiso 1 1 calc R . .
H26C H 0.8954 0.6161 0.3324 0.042 Uiso 1 1 calc R . .
C27 C 0.6100(4) 0.60933(17) 0.31830(10) 0.0274(7) Uani 1 1 d . . .
H27A H 0.6620 0.6239 0.2933 0.041 Uiso 1 1 calc R . .
H27B H 0.5775 0.6494 0.3338 0.041 Uiso 1 1 calc R . .
H27C H 0.5283 0.5819 0.3099 0.041 Uiso 1 1 calc R . .
C28 C 0.6216(3) 0.55028(15) 0.38628(9) 0.0205(6) Uani 1 1 d . . .
C29 C 0.4498(3) 0.47723(16) 0.42134(10) 0.0226(6) Uani 1 1 d . . .
H29 H 0.4864 0.5033 0.4459 0.027 Uiso 1 1 calc R . .
C30 C 0.2921(3) 0.4957(2) 0.41627(11) 0.0295(7) Uani 1 1 d . . .
H30 H 0.2445 0.4857 0.4435 0.035 Uiso 1 1 calc R . .
C31 C 0.2179(4) 0.4543(2) 0.38306(14) 0.0369(8) Uani 1 1 d . . .
H31A H 0.1185 0.4681 0.3815 0.055 Uiso 1 1 calc R . .
H31B H 0.2236 0.4059 0.3902 0.055 Uiso 1 1 calc R . .
H31C H 0.2634 0.4621 0.3560 0.055 Uiso 1 1 calc R . .
C32 C 0.2753(4) 0.5716(2) 0.40785(14) 0.0406(9) Uani 1 1 d . . .
H32A H 0.3060 0.5818 0.3793 0.061 Uiso 1 1 calc R . .
H32B H 0.3333 0.5974 0.4277 0.061 Uiso 1 1 calc R . .
H32C H 0.1759 0.5845 0.4112 0.061 Uiso 1 1 calc R . .
C33 C 0.4730(3) 0.40184(17) 0.43047(10) 0.0248(6) Uani 1 1 d . . .
H33A H 0.4216 0.3894 0.4563 0.030 Uiso 1 1 calc R . .
H33B H 0.4334 0.3745 0.4073 0.030 Uiso 1 1 calc R . .
C34 C 0.6940(3) 0.40360(15) 0.47037(10) 0.0210(6) Uani 1 1 d . . .
C35 C 0.9293(3) 0.43279(18) 0.49811(9) 0.0251(6) Uani 1 1 d . . .
H35 H 0.8781 0.4312 0.5254 0.030 Uiso 1 1 calc R . .
C36 C 1.0634(4) 0.3900(2) 0.50192(13) 0.0349(8) Uani 1 1 d . . .
H36A H 1.0385 0.3438 0.5108 0.052 Uiso 1 1 calc R . .
H36B H 1.1265 0.4105 0.5227 0.052 Uiso 1 1 calc R . .
H36C H 1.1113 0.3882 0.4748 0.052 Uiso 1 1 calc R . .
C37 C 0.9657(3) 0.50714(18) 0.48846(10) 0.0250(6) Uani 1 1 d . . .
H37A H 1.0231 0.5257 0.5117 0.030 Uiso 1 1 calc R . .
H37B H 1.0240 0.5088 0.4628 0.030 Uiso 1 1 calc R . .
C38 C 0.7596(3) 0.56917(15) 0.51535(9) 0.0195(6) Uani 1 1 d . . .
C39 C 0.5302(3) 0.62411(16) 0.53300(9) 0.0211(6) Uani 1 1 d . . .
H39 H 0.5791 0.6366 0.5596 0.025 Uiso 1 1 calc R . .
C40 C 0.4699(3) 0.68807(16) 0.51270(11) 0.0253(6) Uani 1 1 d . . .
H40A H 0.4269 0.6752 0.4856 0.030 Uiso 1 1 calc R . .
H40B H 0.3934 0.7058 0.5308 0.030 Uiso 1 1 calc R . .
C41 C 0.5756(4) 0.74511(18) 0.50494(14) 0.0366(8) Uani 1 1 d . . .
H41 H 0.6642 0.7238 0.4941 0.044 Uiso 1 1 calc R . .
C42 C 0.5233(7) 0.7937(3) 0.4722(2) 0.0755(19) Uani 1 1 d . . .
H42A H 0.4339 0.8138 0.4813 0.113 Uiso 1 1 calc R . .
H42B H 0.5086 0.7691 0.4459 0.113 Uiso 1 1 calc R . .
H42C H 0.5934 0.8297 0.4680 0.113 Uiso 1 1 calc R . .
C43 C 0.6119(10) 0.7811(4) 0.5438(2) 0.088(2) Uani 1 1 d . . .
H43A H 0.6670 0.8219 0.5371 0.133 Uiso 1 1 calc R . .
H43B H 0.6678 0.7511 0.5618 0.133 Uiso 1 1 calc R . .
H43C H 0.5250 0.7943 0.5583 0.133 Uiso 1 1 calc R . .
C44 C 0.4069(3) 0.57605(16) 0.54259(11) 0.0260(6) Uani 1 1 d . . .
H44A H 0.3523 0.5942 0.5665 0.031 Uiso 1 1 calc R . .
H44B H 0.3432 0.5741 0.5181 0.031 Uiso 1 1 calc R . .
C45 C 0.3666(3) 0.46250(16) 0.56997(10) 0.0224(6) Uani 1 1 d . . .
C46 C 0.3251(4) 0.34240(17) 0.58646(11) 0.0302(7) Uani 1 1 d . . .
H46 H 0.2227 0.3534 0.5828 0.036 Uiso 1 1 calc R . .
C47 C 0.3542(5) 0.33715(19) 0.63303(12) 0.0398(9) Uani 1 1 d . . .
H47A H 0.4531 0.3243 0.6375 0.060 Uiso 1 1 calc R . .
H47B H 0.2923 0.3026 0.6454 0.060 Uiso 1 1 calc R . .
H47C H 0.3360 0.3812 0.6463 0.060 Uiso 1 1 calc R . .
C48 C 0.3547(6) 0.27629(19) 0.56359(14) 0.0465(10) Uani 1 1 d . . .
H48A H 0.3350 0.2822 0.5337 0.070 Uiso 1 1 calc R . .
H48B H 0.2942 0.2403 0.5749 0.070 Uiso 1 1 calc R . .
H48C H 0.4541 0.2637 0.5674 0.070 Uiso 1 1 calc R . .
N1 N 0.7612(3) 0.42965(14) 0.13720(8) 0.0228(5) Uani 1 1 d . . .
H1 H 0.761(5) 0.433(2) 0.1081(16) 0.034 Uiso 1 1 d . . .
N2 N 0.5252(3) 0.47890(15) 0.18480(9) 0.0227(5) Uani 1 1 d . . .
H2B H 0.521(5) 0.460(2) 0.1634(17) 0.034 Uiso 1 1 d . . .
N3 N 0.4730(3) 0.37645(15) 0.24633(8) 0.0227(5) Uani 1 1 d . . .
H3B H 0.481(5) 0.363(2) 0.2208(16) 0.034 Uiso 1 1 d . . .
N4 N 0.7386(3) 0.37432(14) 0.28838(9) 0.0230(5) Uani 1 1 d . . .
H4B H 0.749(5) 0.376(2) 0.2641(17) 0.035 Uiso 1 1 d . . .
N5 N 0.7432(3) 0.50467(14) 0.32358(8) 0.0216(5) Uani 1 1 d . . .
H5B H 0.733(5) 0.504(2) 0.2956(15) 0.032 Uiso 1 1 d . . .
N6 N 0.5338(3) 0.49780(14) 0.38478(8) 0.0209(5) Uani 1 1 d . . .
H6B H 0.538(5) 0.481(2) 0.3616(16) 0.031 Uiso 1 1 d . . .
N7 N 0.6224(3) 0.38548(14) 0.43550(9) 0.0240(5) Uani 1 1 d . . .
H7C H 0.674(5) 0.386(2) 0.4148(17) 0.036 Uiso 1 1 d . . .
N8 N 0.8376(3) 0.40495(14) 0.46609(9) 0.0239(5) Uani 1 1 d . . .
H8 H 0.870(5) 0.407(2) 0.4422(17) 0.036 Uiso 1 1 d . . .
N9 N 0.8425(3) 0.54979(14) 0.48269(9) 0.0226(5) Uani 1 1 d . . .
H9B H 0.805(5) 0.550(2) 0.4607(17) 0.034 Uiso 1 1 d . . .
N10 N 0.6314(3) 0.59312(13) 0.50440(8) 0.0200(5) Uani 1 1 d . . .
H10D H 0.618(5) 0.598(2) 0.4761(15) 0.030 Uiso 1 1 d . . .
N11 N 0.4558(3) 0.50790(14) 0.55248(9) 0.0247(5) Uani 1 1 d . . .
H11F H 0.515(6) 0.495(3) 0.5384(15) 0.037 Uiso 1 1 d . . .
N12 N 0.4071(3) 0.39706(14) 0.56723(9) 0.0273(6) Uani 1 1 d . . .
H12 H 0.481(6) 0.391(3) 0.5555(17) 0.041 Uiso 1 1 d . . .
O1 O 0.7881(3) 0.31741(12) 0.13330(7) 0.0275(5) Uani 1 1 d . . .
O2 O 0.7551(3) 0.36630(12) 0.19668(7) 0.0271(5) Uani 1 1 d . . .
O3 O 0.6914(2) 0.51571(12) 0.23046(7) 0.0261(5) Uani 1 1 d . . .
O4 O 0.4280(2) 0.46498(12) 0.28922(7) 0.0275(5) Uani 1 1 d . . .
O5 O 0.6107(2) 0.35454(12) 0.34643(7) 0.0269(5) Uani 1 1 d . . .
O6 O 0.8573(2) 0.45645(11) 0.37804(7) 0.0223(4) Uani 1 1 d . . .
O7 O 0.6338(3) 0.58828(12) 0.41688(7) 0.0267(5) Uani 1 1 d . . .
O8 O 0.6342(3) 0.41534(11) 0.50424(7) 0.0254(5) Uani 1 1 d . . .
O9 O 0.8026(2) 0.56510(12) 0.55217(6) 0.0223(4) Uani 1 1 d . . .
O10 O 0.2564(2) 0.47926(12) 0.58816(8) 0.0285(5) Uani 1 1 d . . .
O11 O 0.4471(3) 0.42637(13) 0.10108(8) 0.0279(5) Uani 1 1 d . . .
H11D H 0.507(6) 0.431(3) 0.0794(17) 0.042 Uiso 1 1 d . . .
H11E H 0.379(6) 0.453(3) 0.0973(16) 0.042 Uiso 1 1 d . . .
O12 O 0.4359(4) 0.31337(18) 0.15290(11) 0.0511(7) Uani 1 1 d D . .
H12B H 0.347(4) 0.304(3) 0.162(2) 0.09(2) Uiso 1 1 d D . .
H12C H 0.439(8) 0.3584(16) 0.145(3) 0.10(3) Uiso 1 1 d 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
C1 C6 1.375(5) . ?
C1 C2 1.387(5) . ?
C1 C7 1.518(5) . ?
C2 C3 1.393(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.438(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.210(4) . ?
C8 N1 1.336(4) . ?
C8 O1 1.368(4) . ?
C9 N1 1.459(4) . ?
C9 C11 1.524(4) . ?
C9 C10 1.544(4) . ?
C9 C12 1.546(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O3 1.238(4) . ?
C12 N2 1.340(4) . ?
C13 N2 1.462(4) . ?
C13 C15 1.523(5) . ?
C13 C14 1.532(5) . ?
C13 C16 1.554(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O4 1.226(4) . ?
C16 N3 1.350(4) . ?
C17 N3 1.470(4) . ?
C17 C19 1.532(4) . ?
C17 C18 1.538(5) . ?
C17 C20 1.545(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O5 1.229(4) . ?
C20 N4 1.335(4) . ?
C21 N4 1.457(4) . ?
C21 C22 1.526(4) . ?
C21 C23 1.535(5) . ?
C21 C24 1.551(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O6 1.224(4) . ?
C24 N5 1.345(4) . ?
C25 N5 1.461(4) . ?
C25 C27 1.529(4) . ?
C25 C26 1.533(4) . ?
C25 C28 1.550(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O7 1.237(4) . ?
C28 N6 1.325(4) . ?
C29 N6 1.471(4) . ?
C29 C33 1.526(5) . ?
C29 C30 1.544(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.511(5) . ?
C30 C32 1.526(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N7 1.459(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O8 1.244(4) . ?
C34 N7 1.352(4) . ?
C34 N8 1.366(4) . ?
C35 N8 1.450(4) . ?
C35 C36 1.528(4) . ?
C35 C37 1.533(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N9 1.448(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O9 1.248(4) . ?
C38 N10 1.348(4) . ?
C38 N9 1.361(4) . ?
C39 N10 1.458(4) . ?
C39 C40 1.526(4) . ?
C39 C44 1.532(4) . ?
C39 H39 1.0000 . ?
C40 C41 1.523(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.470(7) . ?
C41 C42 1.501(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N11 1.452(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O10 1.239(4) . ?
C45 N12 1.345(4) . ?
C45 N11 1.350(4) . ?
C46 N12 1.461(4) . ?
C46 C48 1.517(5) . ?
C46 C47 1.518(5) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N1 H1 0.93(5) . ?
N2 H2B 0.78(5) . ?
N3 H3B 0.86(5) . ?
N4 H4B 0.78(5) . ?
N5 H5B 0.90(5) . ?
N6 H6B 0.82(5) . ?
N7 H7C 0.82(6) . ?
N8 H8 0.82(5) . ?
N9 H9B 0.79(5) . ?
N10 H10D 0.92(5) . ?
N11 H11F 0.76(5) . ?
N12 H12 0.80(6) . ?
O11 H11D 0.90(6) . ?
O11 H11E 0.85(6) . ?
O12 H12B 0.91(2) . ?
O12 H12C 0.92(2) . ?

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
C6 C1 C2 119.0(3) . . ?
C6 C1 C7 123.4(3) . . ?
C2 C1 C7 117.5(3) . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 C1 114.1(3) . . ?
O1 C7 H7A 108.7 . . ?
C1 C7 H7A 108.7 . . ?
O1 C7 H7B 108.7 . . ?
C1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O2 C8 N1 126.5(3) . . ?
O2 C8 O1 122.8(3) . . ?
N1 C8 O1 110.7(3) . . ?
N1 C9 C11 109.5(3) . . ?
N1 C9 C10 107.9(3) . . ?
C11 C9 C10 109.9(3) . . ?
N1 C9 C12 110.8(3) . . ?
C11 C9 C12 110.0(3) . . ?
C10 C9 C12 108.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 N2 122.9(3) . . ?
O3 C12 C9 121.8(3) . . ?
N2 C12 C9 115.2(3) . . ?
N2 C13 C15 111.6(3) . . ?
N2 C13 C14 108.6(3) . . ?
C15 C13 C14 109.3(3) . . ?
N2 C13 C16 109.2(2) . . ?
C15 C13 C16 110.0(3) . . ?
C14 C13 C16 107.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 N3 122.3(3) . . ?
O4 C16 C13 122.6(3) . . ?
N3 C16 C13 115.0(3) . . ?
N3 C17 C19 110.9(3) . . ?
N3 C17 C18 107.7(3) . . ?
C19 C17 C18 110.2(3) . . ?
N3 C17 C20 109.7(3) . . ?
C19 C17 C20 110.2(3) . . ?
C18 C17 C20 108.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 N4 122.6(3) . . ?
O5 C20 C17 121.2(3) . . ?
N4 C20 C17 116.2(3) . . ?
N4 C21 C22 109.2(3) . . ?
N4 C21 C23 110.7(3) . . ?
C22 C21 C23 109.9(3) . . ?
N4 C21 C24 108.7(2) . . ?
C22 C21 C24 108.7(3) . . ?
C23 C21 C24 109.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 N5 122.9(3) . . ?
O6 C24 C21 122.7(3) . . ?
N5 C24 C21 114.3(3) . . ?
N5 C25 C27 108.0(3) . . ?
N5 C25 C26 110.9(3) . . ?
C27 C25 C26 110.6(3) . . ?
N5 C25 C28 110.8(2) . . ?
C27 C25 C28 106.5(3) . . ?
C26 C25 C28 109.8(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C28 N6 123.9(3) . . ?
O7 C28 C25 118.6(3) . . ?
N6 C28 C25 117.4(3) . . ?
N6 C29 C33 110.0(2) . . ?
N6 C29 C30 112.0(3) . . ?
C33 C29 C30 112.7(3) . . ?
N6 C29 H29 107.3 . . ?
C33 C29 H29 107.3 . . ?
C30 C29 H29 107.3 . . ?
C31 C30 C32 110.7(3) . . ?
C31 C30 C29 113.4(3) . . ?
C32 C30 C29 110.4(3) . . ?
C31 C30 H30 107.3 . . ?
C32 C30 H30 107.3 . . ?
C29 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 C29 112.0(3) . . ?
N7 C33 H33A 109.2 . . ?
C29 C33 H33A 109.2 . . ?
N7 C33 H33B 109.2 . . ?
C29 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O8 C34 N7 122.6(3) . . ?
O8 C34 N8 122.4(3) . . ?
N7 C34 N8 114.9(3) . . ?
N8 C35 C36 110.2(3) . . ?
N8 C35 C37 110.6(3) . . ?
C36 C35 C37 110.8(3) . . ?
N8 C35 H35 108.4 . . ?
C36 C35 H35 108.4 . . ?
C37 C35 H35 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 C35 113.4(3) . . ?
N9 C37 H37A 108.9 . . ?
C35 C37 H37A 108.9 . . ?
N9 C37 H37B 108.9 . . ?
C35 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
O9 C38 N10 124.1(3) . . ?
O9 C38 N9 121.2(3) . . ?
N10 C38 N9 114.7(3) . . ?
N10 C39 C40 108.9(2) . . ?
N10 C39 C44 111.6(3) . . ?
C40 C39 C44 108.0(3) . . ?
N10 C39 H39 109.5 . . ?
C40 C39 H39 109.5 . . ?
C44 C39 H39 109.5 . . ?
C41 C40 C39 115.5(3) . . ?
C41 C40 H40A 108.4 . . ?
C39 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C39 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C43 C41 C42 111.1(5) . . ?
C43 C41 C40 111.7(4) . . ?
C42 C41 C40 111.5(4) . . ?
C43 C41 H41 107.4 . . ?
C42 C41 H41 107.4 . . ?
C40 C41 H41 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N11 C44 C39 111.7(3) . . ?
N11 C44 H44A 109.3 . . ?
C39 C44 H44A 109.3 . . ?
N11 C44 H44B 109.3 . . ?
C39 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
O10 C45 N12 121.7(3) . . ?
O10 C45 N11 123.0(3) . . ?
N12 C45 N11 115.3(3) . . ?
N12 C46 C48 109.2(3) . . ?
N12 C46 C47 111.5(3) . . ?
C48 C46 C47 112.4(3) . . ?
N12 C46 H46 107.9 . . ?
C48 C46 H46 107.9 . . ?
C47 C46 H46 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 N1 C9 120.4(3) . . ?
C8 N1 H1 125(3) . . ?
C9 N1 H1 114(3) . . ?
C12 N2 C13 122.5(3) . . ?
C12 N2 H2B 113(4) . . ?
C13 N2 H2B 124(4) . . ?
C16 N3 C17 122.6(3) . . ?
C16 N3 H3B 119(3) . . ?
C17 N3 H3B 119(3) . . ?
C20 N4 C21 122.0(3) . . ?
C20 N4 H4B 126(4) . . ?
C21 N4 H4B 113(4) . . ?
C24 N5 C25 121.7(3) . . ?
C24 N5 H5B 118(3) . . ?
C25 N5 H5B 119(3) . . ?
C28 N6 C29 121.6(3) . . ?
C28 N6 H6B 109(3) . . ?
C29 N6 H6B 129(3) . . ?
C34 N7 C33 121.2(3) . . ?
C34 N7 H7C 111(3) . . ?
C33 N7 H7C 119(3) . . ?
C34 N8 C35 122.2(3) . . ?
C34 N8 H8 118(4) . . ?
C35 N8 H8 114(4) . . ?
C38 N9 C37 121.9(3) . . ?
C38 N9 H9B 115(4) . . ?
C37 N9 H9B 118(4) . . ?
C38 N10 C39 125.1(3) . . ?
C38 N10 H10D 115(3) . . ?
C39 N10 H10D 119(3) . . ?
C45 N11 C44 120.1(3) . . ?
C45 N11 H11F 119(4) . . ?
C44 N11 H11F 114(4) . . ?
C45 N12 C46 121.6(3) . . ?
C45 N12 H12 114(4) . . ?
C46 N12 H12 124(4) . . ?
C8 O1 C7 114.2(3) . . ?
H11D O11 H11E 108(5) . . ?
H12B O12 H12C 108(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
C6 C1 C2 C3 1.2(5) . . . . ?
C7 C1 C2 C3 -178.3(3) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
C7 C1 C6 C5 178.6(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C6 C1 C7 O1 -17.0(5) . . . . ?
C2 C1 C7 O1 162.5(3) . . . . ?
N1 C9 C12 O3 130.1(3) . . . . ?
C11 C9 C12 O3 9.0(4) . . . . ?
C10 C9 C12 O3 -111.5(3) . . . . ?
N1 C9 C12 N2 -52.3(4) . . . . ?
C11 C9 C12 N2 -173.5(3) . . . . ?
C10 C9 C12 N2 66.1(4) . . . . ?
N2 C13 C16 O4 130.2(3) . . . . ?
C15 C13 C16 O4 7.3(4) . . . . ?
C14 C13 C16 O4 -111.9(3) . . . . ?
N2 C13 C16 N3 -53.4(4) . . . . ?
C15 C13 C16 N3 -176.2(3) . . . . ?
C14 C13 C16 N3 64.5(3) . . . . ?
N3 C17 C20 O5 132.1(3) . . . . ?
C19 C17 C20 O5 9.7(4) . . . . ?
C18 C17 C20 O5 -110.8(3) . . . . ?
N3 C17 C20 N4 -50.0(4) . . . . ?
C19 C17 C20 N4 -172.3(3) . . . . ?
C18 C17 C20 N4 67.2(3) . . . . ?
N4 C21 C24 O6 133.0(3) . . . . ?
C22 C21 C24 O6 -108.3(3) . . . . ?
C23 C21 C24 O6 11.9(4) . . . . ?
N4 C21 C24 N5 -49.7(3) . . . . ?
C22 C21 C24 N5 69.1(3) . . . . ?
C23 C21 C24 N5 -170.8(3) . . . . ?
N5 C25 C28 O7 149.2(3) . . . . ?
C27 C25 C28 O7 -93.5(3) . . . . ?
C26 C25 C28 O7 26.3(4) . . . . ?
N5 C25 C28 N6 -34.2(4) . . . . ?
C27 C25 C28 N6 83.0(3) . . . . ?
C26 C25 C28 N6 -157.1(3) . . . . ?
N6 C29 C30 C31 68.8(4) . . . . ?
C33 C29 C30 C31 -55.9(4) . . . . ?
N6 C29 C30 C32 -56.2(4) . . . . ?
C33 C29 C30 C32 179.2(3) . . . . ?
N6 C29 C33 N7 54.7(3) . . . . ?
C30 C29 C33 N7 -179.5(3) . . . . ?
N8 C35 C37 N9 54.9(3) . . . . ?
C36 C35 C37 N9 177.5(3) . . . . ?
N10 C39 C40 C41 -64.7(4) . . . . ?
C44 C39 C40 C41 174.0(3) . . . . ?
C39 C40 C41 C43 -75.5(6) . . . . ?
C39 C40 C41 C42 159.5(4) . . . . ?
N10 C39 C44 N11 46.5(4) . . . . ?
C40 C39 C44 N11 166.1(3) . . . . ?
O2 C8 N1 C9 11.1(5) . . . . ?
O1 C8 N1 C9 -169.0(3) . . . . ?
C11 C9 N1 C8 72.8(3) . . . . ?
C10 C9 N1 C8 -167.6(3) . . . . ?
C12 C9 N1 C8 -48.7(4) . . . . ?
O3 C12 N2 C13 4.8(5) . . . . ?
C9 C12 N2 C13 -172.7(3) . . . . ?
C15 C13 N2 C12 63.1(4) . . . . ?
C14 C13 N2 C12 -176.3(3) . . . . ?
C16 C13 N2 C12 -58.8(4) . . . . ?
O4 C16 N3 C17 -0.8(5) . . . . ?
C13 C16 N3 C17 -177.3(3) . . . . ?
C19 C17 N3 C16 64.8(4) . . . . ?
C18 C17 N3 C16 -174.5(3) . . . . ?
C20 C17 N3 C16 -57.2(4) . . . . ?
O5 C20 N4 C21 1.3(5) . . . . ?
C17 C20 N4 C21 -176.7(3) . . . . ?
C22 C21 N4 C20 -172.8(3) . . . . ?
C23 C21 N4 C20 66.1(4) . . . . ?
C24 C21 N4 C20 -54.4(4) . . . . ?
O6 C24 N5 C25 4.5(4) . . . . ?
C21 C24 N5 C25 -172.8(2) . . . . ?
C27 C25 N5 C24 -175.5(3) . . . . ?
C26 C25 N5 C24 63.1(4) . . . . ?
C28 C25 N5 C24 -59.2(4) . . . . ?
O7 C28 N6 C29 -4.7(5) . . . . ?
C25 C28 N6 C29 179.0(3) . . . . ?
C33 C29 N6 C28 -126.8(3) . . . . ?
C30 C29 N6 C28 107.0(3) . . . . ?
O8 C34 N7 C33 22.5(5) . . . . ?
N8 C34 N7 C33 -160.4(3) . . . . ?
C29 C33 N7 C34 73.9(4) . . . . ?
O8 C34 N8 C35 -12.3(5) . . . . ?
N7 C34 N8 C35 170.6(3) . . . . ?
C36 C35 N8 C34 141.7(3) . . . . ?
C37 C35 N8 C34 -95.4(3) . . . . ?
O9 C38 N9 C37 17.2(4) . . . . ?
N10 C38 N9 C37 -163.5(3) . . . . ?
C35 C37 N9 C38 73.1(4) . . . . ?
O9 C38 N10 C39 6.7(5) . . . . ?
N9 C38 N10 C39 -172.6(3) . . . . ?
C40 C39 N10 C38 135.2(3) . . . . ?
C44 C39 N10 C38 -105.7(3) . . . . ?
O10 C45 N11 C44 -19.4(5) . . . . ?
N12 C45 N11 C44 162.2(3) . . . . ?
C39 C44 N11 C45 166.4(3) . . . . ?
O10 C45 N12 C46 -1.5(5) . . . . ?
N11 C45 N12 C46 177.0(3) . . . . ?
C48 C46 N12 C45 155.3(3) . . . . ?
C47 C46 N12 C45 -79.9(4) . . . . ?
O2 C8 O1 C7 9.3(4) . . . . ?
N1 C8 O1 C7 -170.6(3) . . . . ?
C1 C7 O1 C8 -70.2(4) . . . . ?

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
N1 H1 O9 0.93(5) 1.89(5) 2.788(3) 162(4) 2_664
N2 H2B O11 0.78(5) 2.21(5) 2.963(4) 162(5) .
N2 H2B N1 0.78(5) 2.50(5) 2.871(4) 111(4) .
N3 H3B O12 0.86(5) 2.42(5) 3.254(4) 163(4) .
N4 H4B O2 0.78(5) 2.16(5) 2.941(4) 171(5) .
N5 H5B O3 0.90(5) 2.13(5) 3.026(3) 171(4) .
N6 H6B N5 0.82(5) 2.34(5) 2.788(4) 115(4) .
N6 H6B O4 0.82(5) 2.56(5) 3.280(3) 149(4) .
N6 H6B O5 0.82(5) 2.62(5) 3.157(4) 125(4) .
N7 H7C O5 0.82(6) 2.35(5) 2.915(4) 126(4) .
N7 H7C O6 0.82(6) 2.51(5) 3.204(4) 143(4) .
N8 H8 O6 0.82(5) 2.27(5) 2.998(4) 147(5) .
N9 H9B O7 0.79(5) 2.28(5) 2.984(4) 150(5) .
N10 H10D O7 0.92(5) 1.91(5) 2.801(3) 163(4) .
N11 H11F O8 0.76(5) 2.22(5) 2.922(4) 154(5) .
N12 H12 O8 0.80(6) 2.24(6) 2.967(4) 152(5) .
O11 H11D O9 0.90(6) 2.00(6) 2.843(3) 155(5) 2_664
O11 H11E O10 0.85(6) 1.86(6) 2.706(3) 174(5) 2_564

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        72.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.080
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH, DCM, DMF'
