# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_xcalibur
_audit_block_doi                 10.5517/ccdc.csd.cc1m9d4g
_database_code_depnum_ccdc_archive 'CCDC 1498575'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6RA26255D 2017
_audit_update_record             
;
2016-08-10 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_audit_creation_date             
;
'Sat Dec 07 16:26:53 2013'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_cell_length_a                   10.7051(13)
_cell_length_b                   11.1360(8)
_cell_length_c                   11.3232(11)
_cell_angle_alpha                78.976(7)
_cell_angle_beta                 89.129(9)
_cell_angle_gamma                65.294(9)
_cell_volume                     1200.5(2)
_cell_formula_units_Z            1.00000
_cell_measurement_reflns_used    1336
_cell_measurement_theta_min      2.8833
_cell_measurement_theta_max      28.9205
_cell_oxdiff_length_a            10.7051(13)
_cell_oxdiff_length_b            11.1360(8)
_cell_oxdiff_length_c            11.3232(11)
_cell_oxdiff_angle_alpha         78.976(7)
_cell_oxdiff_angle_beta          89.129(9)
_cell_oxdiff_angle_gamma         65.294(9)
_cell_oxdiff_volume              1200.5(2)
_cell_oxdiff_measurement_reflns_used 1336
_exptl_absorpt_correction_T_min  0.89997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            9848
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.2214
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.8833
_diffrn_reflns_theta_max         28.9205
_diffrn_orient_matrix_UB_11      -0.0681613000
_diffrn_orient_matrix_UB_12      0.0049593000
_diffrn_orient_matrix_UB_13      -0.0031598000
_diffrn_orient_matrix_UB_21      0.0076108000
_diffrn_orient_matrix_UB_22      -0.0115712000
_diffrn_orient_matrix_UB_23      -0.0597020000
_diffrn_orient_matrix_UB_31      0.0253714000
_diffrn_orient_matrix_UB_32      -0.0704959000
_diffrn_orient_matrix_UB_33      0.0228058000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00  -15.00   1.0000   14.8700
omega____ theta____ kappa____ phi______ frames
    -      -18.3080  -57.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   25.00   1.0000   14.8700
omega____ theta____ kappa____ phi______ frames
    -      -18.3080  -99.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00    5.00   1.0000   14.8700
omega____ theta____ kappa____ phi______ frames
    -      -18.3080  -99.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -96.00  -35.00   1.0000   14.8700
omega____ theta____ kappa____ phi______ frames
    -      -18.3080 -178.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
  5 omega   -7.00   81.00   1.0000   14.8700
omega____ theta____ kappa____ phi______ frames
    -       19.6361   37.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00   66.00   1.0000   14.8700
omega____ theta____ kappa____ phi______ frames
    -       19.6361  -19.0000 -120.0000 112

;
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C25 H15 O6 N4 '
####################################################################### 
# 
# 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_fkcn
_audit_block_doi                 10.5517/ccdc.csd.cc1mfy44
_database_code_depnum_ccdc_archive 'CCDC 1502946'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6RA26255D 2017
_audit_update_record             
;
2016-09-06 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H53 N5 O10'
_chemical_formula_weight         799.90

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2826(5)
_cell_length_b                   13.7434(7)
_cell_length_c                   19.0467(9)
_cell_angle_alpha                84.161(4)
_cell_angle_beta                 86.179(4)
_cell_angle_gamma                77.400(4)
_cell_volume                     2102.71(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6069
_cell_measurement_theta_min      3.3950
_cell_measurement_theta_max      27.3090

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28490
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         29.35
_reflns_number_total             10085
_reflns_number_gt                6650
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0698P)²+1.5920P] 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     SHELXL
_refine_ls_extinction_coef       0.0018(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10085
_refine_ls_number_parameters     531
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2087
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002

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
O10 O 1.0861(3) 0.26181(16) 0.50098(11) 0.0579(5) Uiso 1 1 d . . .
H10 H 1.0999 0.2095 0.5269 0.087 Uiso 1 1 calc R . .
C001 C 0.6264(4) 0.6848(3) 0.24461(16) 0.0590(8) Uani 1 1 d . . .
H00A H 0.6112 0.6168 0.2441 0.071 Uiso 1 1 calc R . .
H00B H 0.5184 0.7266 0.2544 0.071 Uiso 1 1 calc R . .
C002 C 0.7353(5) 0.6869(3) 0.30505(19) 0.0800(11) Uani 1 1 d . . .
H00C H 0.7629 0.7522 0.3030 0.096 Uiso 1 1 calc R . .
H00D H 0.8377 0.6374 0.3001 0.096 Uiso 1 1 calc R . .
C003 C 0.6494(5) 0.6653(3) 0.3760(2) 0.0856(12) Uani 1 1 d . . .
H00E H 0.6031 0.6066 0.3742 0.103 Uiso 1 1 calc R . .
H00F H 0.7310 0.6499 0.4119 0.103 Uiso 1 1 calc R . .
C004 C 0.5147(6) 0.7498(4) 0.3967(3) 0.1131(17) Uani 1 1 d . . .
H00G H 0.4657 0.7316 0.4418 0.170 Uiso 1 1 calc R . .
H00H H 0.4319 0.7644 0.3620 0.170 Uiso 1 1 calc R . .
H00I H 0.5598 0.8079 0.3996 0.170 Uiso 1 1 calc R . .
O11 O 0.8193(4) -0.0846(2) 0.42569(18) 0.0849(9) Uani 1 1 d D . .
H1 H 0.731(3) 0.172(2) 0.2909(15) 0.043(7) Uiso 1 1 d . . .
H1W H 0.857(7) -0.078(4) 0.392(3) 0.105(19) Uiso 1 1 d . . .
H4W H 0.80(3) -0.116(13) 0.389(7) 0.60(14) Uiso 1 1 d D . .
N1 N 0.6753(2) 0.28196(15) 0.21800(10) 0.0360(5) Uani 1 1 d . . .
O2 O 0.6321(2) 0.13674(13) 0.43447(10) 0.0453(5) Uani 1 1 d . . .
N2 N 0.5613(2) 0.33998(14) 0.26056(10) 0.0355(5) Uani 1 1 d . . .
C005 C 0.6734(3) 0.29844(17) 0.38059(12) 0.0342(5) Uani 1 1 d . . .
C006 C 0.5208(3) 0.31645(17) 0.33767(12) 0.0329(5) Uani 1 1 d . . .
O3 O 0.9182(2) 0.01684(14) 0.30495(10) 0.0509(5) Uani 1 1 d . . .
C008 C 0.7500(3) 0.19622(18) 0.24460(13) 0.0350(5) Uani 1 1 d . . .
C009 C 0.8556(3) 0.19813(19) 0.46788(13) 0.0407(6) Uani 1 1 d . . .
H009 H 0.8821 0.1410 0.4991 0.049 Uiso 1 1 calc R . .
O1 O 0.1886(3) -0.00560(16) 0.38998(12) 0.0683(7) Uani 1 1 d . . .
H010 H 0.1046 0.0046 0.3675 0.102 Uiso 1 1 calc R . .
C011 C 0.4096(3) 0.06830(19) 0.40912(14) 0.0431(6) Uani 1 1 d . . .
H011 H 0.4527 0.0126 0.4395 0.052 Uiso 1 1 calc R . .
C012 C 0.4332(3) 0.22963(16) 0.35047(12) 0.0326(5) Uani 1 1 d . . .
C013 C 0.4904(3) 0.14720(18) 0.39712(12) 0.0350(5) Uani 1 1 d . . .
C014 C 0.7189(3) 0.21307(18) 0.42666(12) 0.0351(5) Uani 1 1 d . . .
C015 C 0.4809(3) 0.43409(18) 0.23321(14) 0.0389(6) Uani 1 1 d . . .
C016 C 0.9429(3) 0.03313(18) 0.23928(13) 0.0374(5) Uani 1 1 d . . .
C017 C 0.8709(3) 0.12887(17) 0.20280(12) 0.0340(5) Uani 1 1 d . . .
C018 C 0.9128(3) 0.15258(19) 0.13321(13) 0.0393(6) Uani 1 1 d . . .
H018 H 0.8688 0.2156 0.1113 0.047 Uiso 1 1 calc R . .
O4 O 0.4973(3) 0.46970(15) 0.17298(10) 0.0570(5) Uani 1 1 d . . .
C020 C 0.3791(3) 0.47908(18) 0.29245(14) 0.0391(6) Uani 1 1 d . . .
C021 C 0.2879(3) 0.23135(19) 0.31762(14) 0.0429(6) Uani 1 1 d . . .
H021 H 0.2464 0.2861 0.2862 0.051 Uiso 1 1 calc R . .
C022 C 1.0418(3) -0.03757(19) 0.19460(15) 0.0426(6) Uani 1 1 d . . .
C023 C 0.9518(3) 0.2690(2) 0.46206(14) 0.0413(6) Uani 1 1 d . . .
C024 C 0.2028(3) 0.1555(2) 0.32966(14) 0.0452(6) Uani 1 1 d . . .
H024 H 0.1050 0.1595 0.3072 0.054 Uiso 1 1 calc R . .
C025 C 0.9122(3) 0.3540(2) 0.41489(15) 0.0461(6) Uani 1 1 d . . .
H025 H 0.9783 0.4011 0.4100 0.055 Uiso 1 1 calc R . .
C026 C 1.0212(3) 0.0820(2) 0.09538(14) 0.0455(6) Uani 1 1 d . . .
C027 C 0.7747(3) 0.36769(19) 0.37560(14) 0.0425(6) Uani 1 1 d . . .
H027 H 0.7484 0.4251 0.3446 0.051 Uiso 1 1 calc R . .
C028 C 0.4029(3) 0.41370(17) 0.35256(13) 0.0367(5) Uani 1 1 d . . .
C029 C 0.2647(3) 0.07284(19) 0.37575(14) 0.0430(6) Uani 1 1 d . . .
C030 N 1.1035(3) -0.14019(19) 0.22248(17) 0.0607(7) Uani 1 1 d . . .
C031 C 1.0812(3) -0.0133(2) 0.12481(15) 0.0477(7) Uani 1 1 d . . .
H031 H 1.1477 -0.0608 0.0979 0.057 Uiso 1 1 calc R . .
C032 N 1.0711(4) 0.1092(2) 0.02325(14) 0.0637(7) Uani 1 1 d . . .
C033 C 0.2749(3) 0.5735(2) 0.29413(17) 0.0501(7) Uani 1 1 d . . .
H033 H 0.2597 0.6178 0.2536 0.060 Uiso 1 1 calc R . .
O7 O 1.0118(4) 0.1931(2) -0.00362(13) 0.0907(9) Uani 1 1 d . . .
C035 C 0.3227(4) 0.4396(2) 0.41617(15) 0.0509(7) Uani 1 1 d . . .
H035 H 0.3375 0.3955 0.4568 0.061 Uiso 1 1 calc R . .
O8 O 1.1728(4) 0.0479(2) -0.00814(13) 0.0887(8) Uani 1 1 d . . .
C037 C 0.1955(4) 0.5993(2) 0.35717(19) 0.0585(8) Uani 1 1 d . . .
H037 H 0.1249 0.6617 0.3595 0.070 Uiso 1 1 calc R . .
O5 O 1.0717(6) -0.1665(2) 0.28256(19) 0.159(2) Uani 1 1 d . . .
O6 O 1.1768(4) -0.20041(18) 0.18323(17) 0.1007(10) Uani 1 1 d . . .
C040 C 0.2195(4) 0.5334(2) 0.41735(18) 0.0609(8) Uani 1 1 d . . .
H040 H 0.1651 0.5527 0.4596 0.073 Uiso 1 1 calc R . .
N3 N 0.6877(3) 0.71860(19) 0.17149(14) 0.0560(6) Uani 1 1 d . . .
C056 C 0.5637(4) 0.7015(3) 0.12074(17) 0.0607(8) Uani 1 1 d . . .
H05A H 0.5595 0.6311 0.1264 0.073 Uiso 1 1 calc R . .
H05B H 0.4549 0.7391 0.1345 0.073 Uiso 1 1 calc R . .
C058 C 0.8606(4) 0.6599(3) 0.1536(2) 0.0677(9) Uani 1 1 d . . .
H05E H 0.8950 0.6847 0.1067 0.081 Uiso 1 1 calc R . .
H05F H 0.9357 0.6734 0.1865 0.081 Uiso 1 1 calc R . .
C059 C 0.6971(4) 0.8281(3) 0.1660(2) 0.0717(10) Uani 1 1 d . . .
H05G H 0.7669 0.8371 0.2027 0.086 Uiso 1 1 calc R . .
H05H H 0.7517 0.8436 0.1210 0.086 Uiso 1 1 calc R . .
C060 C 0.8796(5) 0.5480(3) 0.1552(2) 0.0834(11) Uani 1 1 d . . .
H06A H 0.8522 0.5216 0.2026 0.100 Uiso 1 1 calc R . .
H06B H 0.8023 0.5335 0.1237 0.100 Uiso 1 1 calc R . .
C061 C 0.5985(6) 0.7302(4) 0.0432(2) 0.0944(14) Uani 1 1 d . . .
H06C H 0.6981 0.6858 0.0264 0.113 Uiso 1 1 calc R . .
H06D H 0.6166 0.7980 0.0371 0.113 Uiso 1 1 calc R . .
C062 C 0.4511(9) 0.7233(6) -0.0002(3) 0.152(3) Uani 1 1 d . . .
H06E H 0.3563 0.7726 0.0152 0.182 Uiso 1 1 calc R . .
H06F H 0.4775 0.7437 -0.0491 0.182 Uiso 1 1 calc R . .
C063 C 0.5381(5) 0.9018(3) 0.1721(3) 0.1017(15) Uani 1 1 d . . .
H06G H 0.4793 0.8856 0.2160 0.122 Uiso 1 1 calc R . .
H06H H 0.4701 0.8977 0.1335 0.122 Uiso 1 1 calc R . .
C065 C 1.0514(6) 0.4971(4) 0.1335(3) 0.1102(16) Uani 1 1 d . . .
H06K H 1.1277 0.5118 0.1654 0.132 Uiso 1 1 calc R . .
H06L H 1.0785 0.5249 0.0865 0.132 Uiso 1 1 calc R . .
C067 C 0.4350(8) 1.0863(4) 0.1583(4) 0.140(2) Uani 1 1 d . . .
H06O H 0.4719 1.1477 0.1588 0.209 Uiso 1 1 calc R . .
H06P H 0.3493 1.0832 0.1944 0.209 Uiso 1 1 calc R . .
H06Q H 0.3925 1.0836 0.1130 0.209 Uiso 1 1 calc R . .
C068 C 0.5649(7) 1.0071(3) 0.1705(4) 0.123(2) Uani 1 1 d . . .
H06R H 0.6081 1.0136 0.2155 0.148 Uiso 1 1 calc R . .
H06S H 0.6512 1.0142 0.1345 0.148 Uiso 1 1 calc R . .
C070 C 0.4029(12) 0.6369(6) 0.0009(3) 0.189(4) Uani 1 1 d . . .
H07A H 0.3044 0.6467 -0.0251 0.284 Uiso 1 1 calc R . .
H07B H 0.3803 0.6130 0.0489 0.284 Uiso 1 1 calc R . .
H07C H 0.4891 0.5886 -0.0202 0.284 Uiso 1 1 calc R . .
C072 C 1.0771(8) 0.3858(4) 0.1334(4) 0.146(2) Uani 1 1 d . . .
H07D H 1.1890 0.3590 0.1176 0.219 Uiso 1 1 calc R . .
H07E H 1.0019 0.3703 0.1021 0.219 Uiso 1 1 calc R . .
H07F H 1.0568 0.3570 0.1803 0.219 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
O10 C023 1.358(3) . ?
O10 H10 0.8200 . ?
C001 N3 1.514(4) . ?
C001 C002 1.516(5) . ?
C001 H00A 0.9700 . ?
C001 H00B 0.9700 . ?
C002 C003 1.517(5) . ?
C002 H00C 0.9700 . ?
C002 H00D 0.9700 . ?
C003 C004 1.489(6) . ?
C003 H00E 0.9700 . ?
C003 H00F 0.9700 . ?
C004 H00G 0.9600 . ?
C004 H00H 0.9600 . ?
C004 H00I 0.9600 . ?
O11 H1W 0.70(5) . ?
O11 H4W 0.91(2) . ?
N1 C008 1.277(3) . ?
N1 N2 1.373(3) . ?
O2 C013 1.386(3) . ?
O2 C014 1.386(3) . ?
N2 C015 1.386(3) . ?
N2 C006 1.503(3) . ?
C005 C014 1.389(3) . ?
C005 C027 1.392(3) . ?
C005 C006 1.513(3) . ?
C006 C028 1.514(3) . ?
C006 C012 1.518(3) . ?
O3 C016 1.259(3) . ?
C008 C017 1.460(3) . ?
C008 H1 0.93(3) . ?
C009 C023 1.379(4) . ?
C009 C014 1.388(3) . ?
C009 H009 0.9300 . ?
O1 C029 1.359(3) . ?
O1 H010 0.8200 . ?
C011 C029 1.382(4) . ?
C011 C013 1.386(3) . ?
C011 H011 0.9300 . ?
C012 C013 1.384(3) . ?
C012 C021 1.388(3) . ?
C015 O4 1.212(3) . ?
C015 C020 1.468(4) . ?
C016 C022 1.438(4) . ?
C016 C017 1.448(3) . ?
C017 C018 1.372(3) . ?
C018 C026 1.394(4) . ?
C018 H018 0.9300 . ?
C020 C028 1.379(3) . ?
C020 C033 1.395(4) . ?
C021 C024 1.373(4) . ?
C021 H021 0.9300 . ?
C022 C031 1.373(4) . ?
C022 C030 1.450(4) . ?
C023 C025 1.392(4) . ?
C024 C029 1.388(4) . ?
C024 H024 0.9300 . ?
C025 C027 1.372(4) . ?
C025 H025 0.9300 . ?
C026 C031 1.372(4) . ?
C026 C032 1.444(4) . ?
C027 H027 0.9300 . ?
C028 C035 1.383(4) . ?
C030 O5 1.195(4) . ?
C030 O6 1.208(4) . ?
C031 H031 0.9300 . ?
C032 O7 1.224(4) . ?
C032 O8 1.226(3) . ?
C033 C037 1.371(4) . ?
C033 H033 0.9300 . ?
C035 C040 1.384(4) . ?
C035 H035 0.9300 . ?
C037 C040 1.383(5) . ?
C037 H037 0.9300 . ?
C040 H040 0.9300 . ?
N3 C059 1.516(4) . ?
N3 C058 1.519(4) . ?
N3 C056 1.526(4) . ?
C056 C061 1.514(5) . ?
C056 H05A 0.9700 . ?
C056 H05B 0.9700 . ?
C058 C060 1.508(5) . ?
C058 H05E 0.9700 . ?
C058 H05F 0.9700 . ?
C059 C063 1.482(5) . ?
C059 H05G 0.9700 . ?
C059 H05H 0.9700 . ?
C060 C065 1.493(6) . ?
C060 H06A 0.9700 . ?
C060 H06B 0.9700 . ?
C061 C062 1.545(7) . ?
C061 H06C 0.9700 . ?
C061 H06D 0.9700 . ?
C062 C070 1.330(8) . ?
C062 H06E 0.9700 . ?
C062 H06F 0.9700 . ?
C063 C068 1.508(5) . ?
C063 H06G 0.9700 . ?
C063 H06H 0.9700 . ?
C065 C072 1.497(7) . ?
C065 H06K 0.9700 . ?
C065 H06L 0.9700 . ?
C067 C068 1.367(7) . ?
C067 H06O 0.9600 . ?
C067 H06P 0.9600 . ?
C067 H06Q 0.9600 . ?
C068 H06R 0.9700 . ?
C068 H06S 0.9700 . ?
C070 H07A 0.9600 . ?
C070 H07B 0.9600 . ?
C070 H07C 0.9600 . ?
C072 H07D 0.9600 . ?
C072 H07E 0.9600 . ?
C072 H07F 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
C023 O10 H10 109.5 . . ?
N3 C001 C002 116.7(3) . . ?
N3 C001 H00A 108.1 . . ?
C002 C001 H00A 108.1 . . ?
N3 C001 H00B 108.1 . . ?
C002 C001 H00B 108.1 . . ?
H00A C001 H00B 107.3 . . ?
C001 C002 C003 111.3(3) . . ?
C001 C002 H00C 109.4 . . ?
C003 C002 H00C 109.4 . . ?
C001 C002 H00D 109.4 . . ?
C003 C002 H00D 109.4 . . ?
H00C C002 H00D 108.0 . . ?
C004 C003 C002 113.6(4) . . ?
C004 C003 H00E 108.9 . . ?
C002 C003 H00E 108.9 . . ?
C004 C003 H00F 108.9 . . ?
C002 C003 H00F 108.9 . . ?
H00E C003 H00F 107.7 . . ?
C003 C004 H00G 109.5 . . ?
C003 C004 H00H 109.5 . . ?
H00G C004 H00H 109.5 . . ?
C003 C004 H00I 109.5 . . ?
H00G C004 H00I 109.5 . . ?
H00H C004 H00I 109.5 . . ?
H1W O11 H4W 58(10) . . ?
C008 N1 N2 117.8(2) . . ?
C013 O2 C014 119.07(18) . . ?
N1 N2 C015 118.80(19) . . ?
N1 N2 C006 126.93(18) . . ?
C015 N2 C006 114.09(19) . . ?
C014 C005 C027 117.0(2) . . ?
C014 C005 C006 122.0(2) . . ?
C027 C005 C006 121.0(2) . . ?
N2 C006 C005 111.31(19) . . ?
N2 C006 C028 99.40(18) . . ?
C005 C006 C028 111.44(19) . . ?
N2 C006 C012 112.24(19) . . ?
C005 C006 C012 111.36(18) . . ?
C028 C006 C012 110.55(19) . . ?
N1 C008 C017 121.5(2) . . ?
N1 C008 H1 123.1(17) . . ?
C017 C008 H1 115.4(17) . . ?
C023 C009 C014 119.2(2) . . ?
C023 C009 H009 120.4 . . ?
C014 C009 H009 120.4 . . ?
C029 O1 H010 109.5 . . ?
C029 C011 C013 119.6(2) . . ?
C029 C011 H011 120.2 . . ?
C013 C011 H011 120.2 . . ?
C013 C012 C021 116.9(2) . . ?
C013 C012 C006 121.9(2) . . ?
C021 C012 C006 121.1(2) . . ?
C012 C013 O2 122.9(2) . . ?
C012 C013 C011 121.8(2) . . ?
O2 C013 C011 115.2(2) . . ?
O2 C014 C009 115.3(2) . . ?
O2 C014 C005 122.6(2) . . ?
C009 C014 C005 122.1(2) . . ?
O4 C015 N2 125.6(2) . . ?
O4 C015 C020 129.0(2) . . ?
N2 C015 C020 105.4(2) . . ?
O3 C016 C022 124.9(2) . . ?
O3 C016 C017 120.6(2) . . ?
C022 C016 C017 114.5(2) . . ?
C018 C017 C016 121.4(2) . . ?
C018 C017 C008 123.1(2) . . ?
C016 C017 C008 115.5(2) . . ?
C017 C018 C026 119.9(2) . . ?
C017 C018 H018 120.1 . . ?
C026 C018 H018 120.1 . . ?
C028 C020 C033 121.1(3) . . ?
C028 C020 C015 109.7(2) . . ?
C033 C020 C015 129.2(2) . . ?
C024 C021 C012 122.6(2) . . ?
C024 C021 H021 118.7 . . ?
C012 C021 H021 118.7 . . ?
C031 C022 C016 123.1(2) . . ?
C031 C022 C030 116.8(2) . . ?
C016 C022 C030 120.1(3) . . ?
O10 C023 C009 123.4(2) . . ?
O10 C023 C025 116.5(2) . . ?
C009 C023 C025 120.1(2) . . ?
C021 C024 C029 119.2(2) . . ?
C021 C024 H024 120.4 . . ?
C029 C024 H024 120.4 . . ?
C027 C025 C023 119.5(2) . . ?
C027 C025 H025 120.2 . . ?
C023 C025 H025 120.2 . . ?
C031 C026 C018 121.6(2) . . ?
C031 C026 C032 118.9(3) . . ?
C018 C026 C032 119.5(3) . . ?
C025 C027 C005 122.1(2) . . ?
C025 C027 H027 118.9 . . ?
C005 C027 H027 118.9 . . ?
C020 C028 C035 120.8(2) . . ?
C020 C028 C006 111.4(2) . . ?
C035 C028 C006 127.8(2) . . ?
O1 C029 C011 117.5(2) . . ?
O1 C029 C024 122.7(2) . . ?
C011 C029 C024 119.8(2) . . ?
O5 C030 O6 120.2(3) . . ?
O5 C030 C022 120.1(3) . . ?
O6 C030 C022 119.4(3) . . ?
C026 C031 C022 119.0(2) . . ?
C026 C031 H031 120.5 . . ?
C022 C031 H031 120.5 . . ?
O7 C032 O8 122.8(3) . . ?
O7 C032 C026 118.6(3) . . ?
O8 C032 C026 118.7(3) . . ?
C037 C033 C020 118.1(3) . . ?
C037 C033 H033 120.9 . . ?
C020 C033 H033 120.9 . . ?
C028 C035 C040 117.7(3) . . ?
C028 C035 H035 121.1 . . ?
C040 C035 H035 121.1 . . ?
C033 C037 C040 120.7(3) . . ?
C033 C037 H037 119.7 . . ?
C040 C037 H037 119.7 . . ?
C037 C040 C035 121.6(3) . . ?
C037 C040 H040 119.2 . . ?
C035 C040 H040 119.2 . . ?
C001 N3 C059 111.2(3) . . ?
C001 N3 C058 111.3(2) . . ?
C059 N3 C058 106.8(2) . . ?
C001 N3 C056 106.0(2) . . ?
C059 N3 C056 110.7(2) . . ?
C058 N3 C056 110.9(3) . . ?
C061 C056 N3 116.0(3) . . ?
C061 C056 H05A 108.3 . . ?
N3 C056 H05A 108.3 . . ?
C061 C056 H05B 108.3 . . ?
N3 C056 H05B 108.3 . . ?
H05A C056 H05B 107.4 . . ?
C060 C058 N3 115.8(3) . . ?
C060 C058 H05E 108.3 . . ?
N3 C058 H05E 108.3 . . ?
C060 C058 H05F 108.3 . . ?
N3 C058 H05F 108.3 . . ?
H05E C058 H05F 107.4 . . ?
C063 C059 N3 116.8(3) . . ?
C063 C059 H05G 108.1 . . ?
N3 C059 H05G 108.1 . . ?
C063 C059 H05H 108.1 . . ?
N3 C059 H05H 108.1 . . ?
H05G C059 H05H 107.3 . . ?
C065 C060 C058 112.1(3) . . ?
C065 C060 H06A 109.2 . . ?
C058 C060 H06A 109.2 . . ?
C065 C060 H06B 109.2 . . ?
C058 C060 H06B 109.2 . . ?
H06A C060 H06B 107.9 . . ?
C056 C061 C062 110.1(4) . . ?
C056 C061 H06C 109.6 . . ?
C062 C061 H06C 109.6 . . ?
C056 C061 H06D 109.6 . . ?
C062 C061 H06D 109.6 . . ?
H06C C061 H06D 108.1 . . ?
C070 C062 C061 120.0(6) . . ?
C070 C062 H06E 107.3 . . ?
C061 C062 H06E 107.3 . . ?
C070 C062 H06F 107.3 . . ?
C061 C062 H06F 107.3 . . ?
H06E C062 H06F 106.9 . . ?
C059 C063 C068 111.6(4) . . ?
C059 C063 H06G 109.3 . . ?
C068 C063 H06G 109.3 . . ?
C059 C063 H06H 109.3 . . ?
C068 C063 H06H 109.3 . . ?
H06G C063 H06H 108.0 . . ?
C060 C065 C072 114.5(4) . . ?
C060 C065 H06K 108.6 . . ?
C072 C065 H06K 108.6 . . ?
C060 C065 H06L 108.6 . . ?
C072 C065 H06L 108.6 . . ?
H06K C065 H06L 107.6 . . ?
C068 C067 H06O 109.5 . . ?
C068 C067 H06P 109.5 . . ?
H06O C067 H06P 109.5 . . ?
C068 C067 H06Q 109.5 . . ?
H06O C067 H06Q 109.5 . . ?
H06P C067 H06Q 109.5 . . ?
C067 C068 C063 119.6(4) . . ?
C067 C068 H06R 107.4 . . ?
C063 C068 H06R 107.4 . . ?
C067 C068 H06S 107.4 . . ?
C063 C068 H06S 107.4 . . ?
H06R C068 H06S 107.0 . . ?
C062 C070 H07A 109.5 . . ?
C062 C070 H07B 109.5 . . ?
H07A C070 H07B 109.5 . . ?
C062 C070 H07C 109.5 . . ?
H07A C070 H07C 109.5 . . ?
H07B C070 H07C 109.5 . . ?
C065 C072 H07D 109.5 . . ?
C065 C072 H07E 109.5 . . ?
H07D C072 H07E 109.5 . . ?
C065 C072 H07F 109.5 . . ?
H07D C072 H07F 109.5 . . ?
H07E C072 H07F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.873
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.047
