# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_130712_yangyong2
_database_code_depnum_ccdc_archive 'CCDC 1444882'
_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H54 N10 O8'
_chemical_formula_sum            'C52 H54 N10 O8'
_chemical_formula_weight         947.05

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           TRIGONAL
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.871(2)
_cell_length_b                   32.871(2)
_cell_length_c                   24.1978(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     22643(3)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2865
_cell_measurement_theta_min      3.9667
_cell_measurement_theta_max      67.0713

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9000
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_T_max  0.7560
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15818
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.97
_diffrn_reflns_theta_max         67.18
_reflns_number_total             8615
_reflns_number_gt                3711
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.2000P)²+0.0000P] 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_number_reflns         8615
_refine_ls_number_parameters     635
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1982
_refine_ls_R_factor_gt           0.1359
_refine_ls_wR_factor_ref         0.4422
_refine_ls_wR_factor_gt          0.4018
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_restrained_S_all      1.364
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4322(4) -0.1385(3) 0.8592(3) 0.213(4) Uani 1 1 d . . .
O2 O 0.4045(3) -0.0930(3) 0.8588(2) 0.164(2) Uani 1 1 d . . .
O3 O 0.5609(3) -0.1139(3) 0.7564(3) 0.175(2) Uani 1 1 d . . .
O4 O 0.5851(2) -0.0693(2) 0.6860(3) 0.1534(19) Uani 1 1 d . . .
O5 O 0.1834(3) -0.0244(4) 0.5749(4) 0.186(3) Uani 1 1 d . . .
O6 O 0.1475(3) -0.0875(3) 0.5233(4) 0.199(3) Uani 1 1 d . . .
O7 O 0.2215(3) -0.1452(2) 0.4165(3) 0.175(2) Uani 1 1 d . . .
O8 O 0.2967(3) -0.1131(3) 0.4078(3) 0.171(2) Uani 1 1 d . . .
N1 N 0.4321(3) -0.1043(3) 0.8422(2) 0.142(2) Uani 1 1 d . . .
N2 N 0.5600(3) -0.0839(3) 0.7271(3) 0.133(2) Uani 1 1 d . . .
N3 N 0.4408(2) -0.0179(2) 0.79395(19) 0.1222(18) Uani 1 1 d . . .
H3 H 0.4217 -0.0324 0.8206 0.147 Uiso 1 1 calc R . .
N4 N 0.5576(2) -0.0077(2) 0.6696(2) 0.1161(16) Uani 1 1 d . . .
H4 H 0.5798 -0.0137 0.6625 0.139 Uiso 1 1 calc R . .
N5 N 0.1825(3) -0.0553(4) 0.5429(4) 0.152(3) Uani 1 1 d . . .
N6 N 0.2621(4) -0.1146(3) 0.4279(3) 0.144(2) Uani 1 1 d . . .
N7 N 0.2750(2) 0.0185(2) 0.5841(2) 0.1241(17) Uani 1 1 d . . .
H7 H 0.2500 0.0194 0.5921 0.149 Uiso 1 1 calc R . .
N8 N 0.3532(2) -0.0366(2) 0.4634(2) 0.1184(16) Uani 1 1 d . . .
H8 H 0.3522 -0.0566 0.4399 0.142 Uiso 1 1 calc R . .
N9 N 0.4291(3) 0.1332(2) 0.7101(3) 0.1339(19) Uani 1 1 d . . .
N10 N 0.5266(2) 0.1079(2) 0.5307(3) 0.1365(19) Uani 1 1 d . . .
C1 C 0.4684(2) -0.0346(2) 0.7770(2) 0.1055(18) Uani 1 1 d . . .
C2 C 0.4674(3) -0.0747(3) 0.8002(2) 0.116(2) Uani 1 1 d . . .
C3 C 0.4984(3) -0.0884(3) 0.7839(3) 0.121(2) Uani 1 1 d . . .
H3A H 0.4985 -0.1133 0.8019 0.146 Uiso 1 1 calc R . .
C4 C 0.5297(2) -0.0661(3) 0.7410(3) 0.1086(18) Uani 1 1 d . . .
C5 C 0.5295(2) -0.0288(2) 0.7137(2) 0.1001(16) Uani 1 1 d . . .
C6 C 0.4997(2) -0.0137(2) 0.7334(2) 0.1000(16) Uani 1 1 d . . .
H6 H 0.5007 0.0122 0.7163 0.120 Uiso 1 1 calc R . .
C7 C 0.4407(3) 0.0229(3) 0.7706(2) 0.1130(19) Uani 1 1 d . . .
C8 C 0.4712(3) 0.0674(4) 0.7920(3) 0.135(3) Uani 1 1 d . . .
H8A H 0.4923 0.0707 0.8196 0.162 Uiso 1 1 calc R . .
C9 C 0.4707(3) 0.1066(3) 0.7731(3) 0.134(2) Uani 1 1 d . . .
H9 H 0.4915 0.1362 0.7873 0.161 Uiso 1 1 calc R . .
C10 C 0.4394(3) 0.1016(3) 0.7335(3) 0.118(2) Uani 1 1 d . . .
C11 C 0.4086(2) 0.0564(3) 0.7113(2) 0.1102(18) Uani 1 1 d . . .
C12 C 0.4098(2) 0.0170(3) 0.7298(2) 0.1098(19) Uani 1 1 d . . .
H12 H 0.3902 -0.0124 0.7146 0.132 Uiso 1 1 calc R . .
C13 C 0.3783(2) 0.0629(3) 0.6732(2) 0.1093(18) Uani 1 1 d . . .
C14 C 0.3917(3) 0.1106(3) 0.6740(3) 0.1170(19) Uani 1 1 d . . .
C15 C 0.3691(4) 0.1284(3) 0.6440(3) 0.133(2) Uani 1 1 d . . .
H15 H 0.3786 0.1602 0.6445 0.159 Uiso 1 1 calc R . .
C16 C 0.3320(3) 0.0971(4) 0.6132(3) 0.129(2) Uani 1 1 d . . .
H16 H 0.3163 0.1084 0.5916 0.155 Uiso 1 1 calc R . .
C17 C 0.3164(3) 0.0501(3) 0.6122(3) 0.117(2) Uani 1 1 d . . .
C18 C 0.3400(2) 0.0316(3) 0.6437(2) 0.1113(19) Uani 1 1 d . . .
H18 H 0.3297 -0.0004 0.6442 0.134 Uiso 1 1 calc R . .
C19 C 0.2714(2) -0.0130(3) 0.5458(3) 0.1089(19) Uani 1 1 d . . .
C20 C 0.2284(3) -0.0495(3) 0.5254(3) 0.127(2) Uani 1 1 d . . .
C21 C 0.2267(3) -0.0806(3) 0.4878(3) 0.124(2) Uani 1 1 d . . .
H21 H 0.1975 -0.1039 0.4752 0.148 Uiso 1 1 calc R . .
C22 C 0.2668(3) -0.0791(2) 0.4672(3) 0.117(2) Uani 1 1 d . . .
C23 C 0.3117(3) -0.0427(2) 0.4835(2) 0.1094(18) Uani 1 1 d . . .
C24 C 0.3122(2) -0.0117(3) 0.5233(2) 0.1119(19) Uani 1 1 d . . .
H24 H 0.3413 0.0116 0.5360 0.134 Uiso 1 1 calc R . .
C25 C 0.3981(2) 0.0014(3) 0.4792(2) 0.1073(18) Uani 1 1 d . . .
C26 C 0.4132(3) 0.0456(3) 0.4579(3) 0.124(2) Uani 1 1 d . . .
H26 H 0.3938 0.0497 0.4332 0.149 Uiso 1 1 calc R . .
C27 C 0.4561(3) 0.0842(3) 0.4718(3) 0.132(2) Uani 1 1 d . . .
H27 H 0.4659 0.1136 0.4567 0.158 Uiso 1 1 calc R . .
C28 C 0.4841(3) 0.0769(3) 0.5096(3) 0.1121(18) Uani 1 1 d . . .
C29 C 0.4690(2) 0.0317(2) 0.53126(19) 0.0903(14) Uani 1 1 d . . .
C30 C 0.4260(2) -0.0052(2) 0.5172(2) 0.0995(16) Uani 1 1 d . . .
H30 H 0.4155 -0.0346 0.5330 0.119 Uiso 1 1 calc R . .
C31 C 0.5054(2) 0.0373(2) 0.5682(2) 0.0967(15) Uani 1 1 d . . .
C32 C 0.5411(3) 0.0846(2) 0.5669(3) 0.1173(19) Uani 1 1 d . . .
C33 C 0.5808(3) 0.1017(3) 0.5979(4) 0.148(3) Uani 1 1 d . . .
H33 H 0.6039 0.1332 0.5965 0.178 Uiso 1 1 calc R . .
C34 C 0.5857(3) 0.0701(3) 0.6316(3) 0.134(2) Uani 1 1 d . . .
H34 H 0.6126 0.0808 0.6530 0.161 Uiso 1 1 calc R . .
C35 C 0.5521(2) 0.0242(3) 0.6339(2) 0.1075(18) Uani 1 1 d . . .
C36 C 0.5120(2) 0.0075(2) 0.6023(2) 0.0995(16) Uani 1 1 d . . .
H36 H 0.4891 -0.0241 0.6041 0.119 Uiso 1 1 calc R . .
C37 C 0.4517(6) 0.1838(4) 0.7252(6) 0.216(4) Uani 1 1 d U . .
H37A H 0.4703 0.1896 0.7585 0.259 Uiso 1 1 calc R . .
H37B H 0.4278 0.1922 0.7325 0.259 Uiso 1 1 calc R . .
C38 C 0.4840(6) 0.2145(5) 0.6768(7) 0.233(4) Uani 1 1 d U . .
H38 H 0.4657 0.2029 0.6427 0.279 Uiso 1 1 calc R . .
C39 C 0.4914(7) 0.2642(5) 0.6875(7) 0.247(4) Uani 1 1 d U . .
H39A H 0.4608 0.2608 0.6940 0.297 Uiso 1 1 calc R . .
H39B H 0.5090 0.2755 0.7217 0.297 Uiso 1 1 calc R . .
C40 C 0.5128(7) 0.2977(6) 0.6501(7) 0.276(6) Uani 1 1 d U . .
H40A H 0.5449 0.3052 0.6466 0.414 Uiso 1 1 calc R . .
H40B H 0.5119 0.3252 0.6615 0.414 Uiso 1 1 calc R . .
H40C H 0.4972 0.2870 0.6152 0.414 Uiso 1 1 calc R . .
C41 C 0.5224(6) 0.2050(5) 0.6730(7) 0.245(4) Uani 1 1 d U . .
H41A H 0.5398 0.2183 0.6391 0.293 Uiso 1 1 calc R . .
H41B H 0.5102 0.1713 0.6723 0.293 Uiso 1 1 calc R . .
C42 C 0.5567(7) 0.2278(6) 0.7254(7) 0.256(4) Uani 1 1 d U . .
H42A H 0.5386 0.2197 0.7593 0.307 Uiso 1 1 calc R . .
H42B H 0.5745 0.2617 0.7221 0.307 Uiso 1 1 calc R . .
C43 C 0.5924(7) 0.2064(6) 0.7262(8) 0.272(5) Uani 1 1 d U . .
H43A H 0.6125 0.2171 0.6939 0.326 Uiso 1 1 calc R . .
H43B H 0.5744 0.1723 0.7253 0.326 Uiso 1 1 calc R . .
C44 C 0.6256(8) 0.2248(7) 0.7848(9) 0.317(8) Uani 1 1 d U . .
H44A H 0.6502 0.2568 0.7803 0.476 Uiso 1 1 calc R . .
H44B H 0.6392 0.2053 0.7916 0.476 Uiso 1 1 calc R . .
H44C H 0.6062 0.2227 0.8155 0.476 Uiso 1 1 calc R . .
C45 C 0.5520(5) 0.1598(4) 0.5250(5) 0.211(4) Uani 1 1 d U . .
H45A H 0.5298 0.1697 0.5144 0.253 Uiso 1 1 calc R . .
H45B H 0.5651 0.1738 0.5606 0.253 Uiso 1 1 calc R . .
C46 C 0.5899(6) 0.1772(5) 0.4840(6) 0.236(4) Uani 1 1 d U . .
H46 H 0.6126 0.1687 0.4983 0.283 Uiso 1 1 calc R . .
C47 C 0.5778(6) 0.1573(5) 0.4301(6) 0.243(4) Uani 1 1 d U . .
H47A H 0.5525 0.1619 0.4174 0.292 Uiso 1 1 calc R . .
H47B H 0.5646 0.1237 0.4347 0.292 Uiso 1 1 calc R . .
C48 C 0.6115(6) 0.1713(6) 0.3844(6) 0.254(4) Uani 1 1 d U . .
H48A H 0.6393 0.1707 0.3968 0.305 Uiso 1 1 calc R . .
H48B H 0.6211 0.2033 0.3736 0.305 Uiso 1 1 calc R . .
C49 C 0.5914(6) 0.1401(6) 0.3359(6) 0.255(5) Uani 1 1 d U . .
H49A H 0.5624 0.1387 0.3250 0.306 Uiso 1 1 calc R . .
H49B H 0.5842 0.1085 0.3456 0.306 Uiso 1 1 calc R . .
C50 C 0.6248(7) 0.1573(7) 0.2890(8) 0.306(8) Uani 1 1 d U . .
H50A H 0.6120 0.1670 0.2595 0.459 Uiso 1 1 calc R . .
H50B H 0.6299 0.1326 0.2762 0.459 Uiso 1 1 calc R . .
H50C H 0.6541 0.1835 0.3008 0.459 Uiso 1 1 calc R . .
C51 C 0.6152(7) 0.2309(6) 0.4850(7) 0.264(4) Uani 1 1 d U . .
H51A H 0.5930 0.2419 0.4904 0.316 Uiso 1 1 calc R . .
H51B H 0.6322 0.2439 0.4508 0.316 Uiso 1 1 calc R . .
C52 C 0.6507(8) 0.2454(6) 0.5363(8) 0.309(7) Uani 1 1 d U . .
H52A H 0.6352 0.2466 0.5694 0.464 Uiso 1 1 calc R . .
H52B H 0.6777 0.2757 0.5296 0.464 Uiso 1 1 calc R . .
H52C H 0.6606 0.2226 0.5407 0.464 Uiso 1 1 calc R . .


_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
O1 N1 1.201(10) . ?
O2 N1 1.207(9) . ?
O3 N2 1.226(8) . ?
O4 N2 1.227(8) . ?
O5 N5 1.266(11) . ?
O6 N5 1.205(10) . ?
O7 N6 1.236(9) . ?
O8 N6 1.212(10) . ?
N1 C2 1.480(10) . ?
N2 C4 1.423(10) . ?
N3 C1 1.338(8) . ?
N3 C7 1.457(9) . ?
N3 H3 0.8600 . ?
N4 C5 1.354(8) . ?
N4 C35 1.439(9) . ?
N4 H4 0.8600 . ?
N5 C20 1.486(11) . ?
N6 C22 1.453(11) . ?
N7 C19 1.351(9) . ?
N7 C17 1.406(9) . ?
N7 H7 0.8600 . ?
N8 C23 1.365(9) . ?
N8 C25 1.429(8) . ?
N8 H8 0.8600 . ?
N9 C10 1.369(10) . ?
N9 C14 1.383(10) . ?
N9 C37 1.488(13) . ?
N10 C28 1.350(9) . ?
N10 C32 1.394(9) . ?
N10 C45 1.484(13) . ?
C1 C6 1.392(8) . ?
C1 C2 1.418(10) . ?
C2 C3 1.362(10) . ?
C3 C4 1.384(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.396(9) . ?
C5 C6 1.385(8) . ?
C6 H6 0.9300 . ?
C7 C12 1.359(9) . ?
C7 C8 1.397(11) . ?
C8 C9 1.375(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.353(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.419(10) . ?
C11 C12 1.390(9) . ?
C11 C13 1.447(9) . ?
C12 H12 0.9300 . ?
C13 C18 1.364(9) . ?
C13 C14 1.401(10) . ?
C14 C15 1.360(11) . ?
C15 C16 1.360(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.423(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(10) . ?
C19 C24 1.429(9) . ?
C20 C21 1.346(11) . ?
C21 C22 1.389(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.414(10) . ?
C23 C24 1.396(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(10) . ?
C25 C30 1.390(8) . ?
C26 C27 1.387(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.410(8) . ?
C29 C30 1.368(8) . ?
C29 C31 1.431(8) . ?
C30 H30 0.9300 . ?
C31 C36 1.377(8) . ?
C31 C32 1.405(9) . ?
C32 C33 1.361(11) . ?
C33 C34 1.391(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.353(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.562(18) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C41 1.45(2) . ?
C38 C39 1.548(19) . ?
C38 H38 0.9800 . ?
C39 C40 1.323(18) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.61(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.64(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.71(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.467(19) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.423(19) . ?
C46 C51 1.53(2) . ?
C46 H46 0.9800 . ?
C47 C48 1.467(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.482(19) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.48(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.61(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 N1 O2 121.9(8) . . ?
O1 N1 C2 118.9(9) . . ?
O2 N1 C2 119.2(8) . . ?
O3 N2 O4 120.1(8) . . ?
O3 N2 C4 119.7(8) . . ?
O4 N2 C4 120.2(7) . . ?
C1 N3 C7 125.0(5) . . ?
C1 N3 H3 117.5 . . ?
C7 N3 H3 117.5 . . ?
C5 N4 C35 122.9(5) . . ?
C5 N4 H4 118.6 . . ?
C35 N4 H4 118.6 . . ?
O6 N5 O5 125.1(9) . . ?
O6 N5 C20 117.5(11) . . ?
O5 N5 C20 117.3(9) . . ?
O8 N6 O7 123.6(9) . . ?
O8 N6 C22 120.6(8) . . ?
O7 N6 C22 115.9(10) . . ?
C19 N7 C17 125.5(6) . . ?
C19 N7 H7 117.3 . . ?
C17 N7 H7 117.3 . . ?
C23 N8 C25 123.6(6) . . ?
C23 N8 H8 118.2 . . ?
C25 N8 H8 118.2 . . ?
C10 N9 C14 110.1(7) . . ?
C10 N9 C37 124.9(9) . . ?
C14 N9 C37 124.8(9) . . ?
C28 N10 C32 109.4(6) . . ?
C28 N10 C45 127.4(8) . . ?
C32 N10 C45 122.5(8) . . ?
N3 C1 C6 121.1(6) . . ?
N3 C1 C2 123.5(6) . . ?
C6 C1 C2 115.4(7) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 N1 116.9(8) . . ?
C1 C2 N1 122.0(8) . . ?
C2 C3 C4 121.7(7) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 N2 116.7(7) . . ?
C5 C4 N2 124.0(7) . . ?
N4 C5 C6 120.8(6) . . ?
N4 C5 C4 121.4(6) . . ?
C6 C5 C4 117.8(5) . . ?
C5 C6 C1 124.4(6) . . ?
C5 C6 H6 117.8 . . ?
C1 C6 H6 117.8 . . ?
C12 C7 C8 120.8(7) . . ?
C12 C7 N3 119.8(7) . . ?
C8 C7 N3 119.4(7) . . ?
C9 C8 C7 121.3(7) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C10 C9 C8 119.0(8) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 N9 131.4(8) . . ?
C9 C10 C11 119.9(8) . . ?
N9 C10 C11 108.6(7) . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 C13 133.2(7) . . ?
C10 C11 C13 105.8(7) . . ?
C7 C12 C11 118.0(7) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C18 C13 C14 120.4(6) . . ?
C18 C13 C11 131.7(7) . . ?
C14 C13 C11 107.6(7) . . ?
C15 C14 N9 129.4(8) . . ?
C15 C14 C13 122.7(8) . . ?
N9 C14 C13 107.9(7) . . ?
C16 C15 C14 116.4(8) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C17 C16 C15 123.5(7) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C16 C17 N7 121.4(7) . . ?
C16 C17 C18 120.0(7) . . ?
N7 C17 C18 118.4(7) . . ?
C13 C18 C17 116.9(7) . . ?
C13 C18 H18 121.6 . . ?
C17 C18 H18 121.6 . . ?
N7 C19 C20 124.2(7) . . ?
N7 C19 C24 121.1(6) . . ?
C20 C19 C24 114.7(7) . . ?
C21 C20 C19 121.9(8) . . ?
C21 C20 N5 116.1(9) . . ?
C19 C20 N5 122.0(9) . . ?
C20 C21 C22 122.5(7) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 N6 119.4(8) . . ?
C23 C22 N6 120.6(8) . . ?
N8 C23 C24 119.4(6) . . ?
N8 C23 C22 124.6(7) . . ?
C24 C23 C22 116.0(7) . . ?
C23 C24 C19 124.9(6) . . ?
C23 C24 H24 117.6 . . ?
C19 C24 H24 117.6 . . ?
C26 C25 C30 119.7(6) . . ?
C26 C25 N8 119.2(6) . . ?
C30 C25 N8 121.0(6) . . ?
C27 C26 C25 122.3(6) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 117.3(7) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?
N10 C28 C27 129.6(7) . . ?
N10 C28 C29 109.9(6) . . ?
C27 C28 C29 120.5(7) . . ?
C30 C29 C28 120.4(5) . . ?
C30 C29 C31 134.1(5) . . ?
C28 C29 C31 105.4(5) . . ?
C29 C30 C25 119.7(6) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C36 C31 C32 117.4(6) . . ?
C36 C31 C29 134.6(6) . . ?
C32 C31 C29 108.0(6) . . ?
C33 C32 N10 129.9(7) . . ?
C33 C32 C31 122.8(7) . . ?
N10 C32 C31 107.3(6) . . ?
C32 C33 C34 117.4(7) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
C35 C34 C33 121.5(7) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.4(7) . . ?
C34 C35 N4 120.5(7) . . ?
C36 C35 N4 119.1(6) . . ?
C31 C36 C35 120.5(6) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
N9 C37 C38 109.7(9) . . ?
N9 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
N9 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C41 C38 C37 106.9(14) . . ?
C41 C38 C39 122.9(15) . . ?
C37 C38 C39 104.8(12) . . ?
C41 C38 H38 107.1 . . ?
C37 C38 H38 107.1 . . ?
C39 C38 H38 107.1 . . ?
C40 C39 C38 120.1(15) . . ?
C40 C39 H39A 107.3 . . ?
C38 C39 H39A 107.3 . . ?
C40 C39 H39B 107.3 . . ?
C38 C39 H39B 107.3 . . ?
H39A C39 H39B 106.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 C42 109.4(14) . . ?
C38 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
C38 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 C43 107.0(14) . . ?
C41 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 C44 108.9(15) . . ?
C42 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N10 113.0(11) . . ?
C46 C45 H45A 109.0 . . ?
N10 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
N10 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C45 116.9(15) . . ?
C47 C46 C51 114.3(13) . . ?
C45 C46 C51 107.7(14) . . ?
C47 C46 H46 105.7 . . ?
C45 C46 H46 105.7 . . ?
C51 C46 H46 105.7 . . ?
C46 C47 C48 123.5(15) . . ?
C46 C47 H47A 106.4 . . ?
C48 C47 H47A 106.4 . . ?
C46 C47 H47B 106.4 . . ?
C48 C47 H47B 106.4 . . ?
H47A C47 H47B 106.5 . . ?
C47 C48 C49 112.0(14) . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 110.7(14) . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 C52 104.5(15) . . ?
C46 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C46 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        67.18
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.076
# SQUEEZE RESULTS (APPEND TO CIF)
# 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
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 0.000 0.000 0.000 177 17 ' '
2 0.000 0.000 0.322 59 4 ' '
3 0.000 0.000 0.500 8 0 ' '
4 0.000 0.000 0.679 60 4 ' '
5 0.333 0.667 0.667 176 17 ' '
6 0.333 0.667 0.988 61 4 ' '
7 0.333 0.667 0.345 59 4 ' '
8 0.333 0.667 0.167 9 0 ' '
9 0.667 0.333 0.333 176 17 ' '
10 0.667 0.333 0.655 59 4 ' '
11 0.667 0.333 0.012 61 4 ' '
12 0.667 0.333 0.833 9 0 ' '
_platon_squeeze_details          
;
;
