# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_crgfp
_database_code_depnum_ccdc_archive 'CCDC 1986100'
loop_
_audit_author_name
_audit_author_address
'Dao-Wen Luo'
;National Cheng Hsing University
Taiwan
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C39 H42 N7 O6, 3(N O3), H2 O'
_chemical_formula_sum            'C39 H44 N10 O16'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_diffrn_ambient_temperature      298(2)
_chemical_formula_weight         908.84

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   13.4659(9)
_cell_length_b                   14.4044(12)
_cell_length_c                   22.0460(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4276.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.828
_cell_measurement_theta_max      26.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            48343
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.828
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8699
_reflns_number_gt                6450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.992

_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0764P)²+2.9692P] 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_abs_structure_details 
; 
 Flack x determined using 2369 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.4(4)
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_h-m   P2(1)2(1)2(1)
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8699
_refine_ls_number_parameters     609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
O1 O 0.1057(3) 0.2525(3) 0.0604(2) 0.0684(11) Uani 1 1 d . . . . .
H1B H 0.101(6) 0.192(6) 0.081(4) 0.11(3) Uiso 1 1 d . . . . .
O2 O 0.1269(3) 0.6007(3) 0.1302(3) 0.0847(15) Uani 1 1 d . . . . .
H2B H 0.124(6) 0.645(6) 0.091(4) 0.12(3) Uiso 1 1 d . . . . .
O3 O 0.1137(3) 0.3308(3) 0.3361(2) 0.0712(12) Uani 1 1 d . . . . .
H3B H 0.1093 0.3577 0.3687 0.17(5) Uiso 1 1 calc R . . . .
O4 O 0.7112(3) 0.4346(3) 0.0643(2) 0.0650(10) Uani 1 1 d . . . . .
O5 O 0.7193(3) 0.5159(3) 0.25596(16) 0.0605(10) Uani 1 1 d . . . . .
O6 O 0.7037(3) 0.2351(3) 0.21057(17) 0.0628(10) Uani 1 1 d . . . . .
N1 N 0.6136(3) 0.2151(3) 0.0843(2) 0.0488(10) Uani 1 1 d . . . . .
H1A H 0.577(5) 0.176(5) 0.079(3) 0.07(2) Uiso 1 1 d . . . . .
N2 N 0.7578(3) 0.2820(3) 0.08227(17) 0.0438(9) Uani 1 1 d . . . . .
N3 N 0.6448(3) 0.6143(3) 0.12057(19) 0.0422(9) Uani 1 1 d . . . . .
H3A H 0.608(3) 0.639(3) 0.095(2) 0.028(12) Uiso 1 1 d . . . . .
N4 N 0.7823(3) 0.5743(3) 0.16534(18) 0.0425(9) Uani 1 1 d . . . . .
N5 N 0.6298(3) 0.3642(3) 0.33503(19) 0.0459(10) Uani 1 1 d . . . . .
H5A H 0.596(5) 0.396(5) 0.362(3) 0.08(2) Uiso 1 1 d . . . . .
N6 N 0.7673(3) 0.3176(3) 0.29216(18) 0.0463(10) Uani 1 1 d . . . . .
N7 N 0.8825(3) 0.3867(3) 0.17979(16) 0.0386(8) Uani 1 1 d . . . . .
C1 C 0.3727(4) 0.2328(4) 0.0819(3) 0.0559(13) Uani 1 1 d . . . . .
H1C H 0.4199 0.1876 0.0906 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2750(4) 0.2084(4) 0.0793(3) 0.0591(14) Uani 1 1 d . . . . .
H2A H 0.2564 0.1471 0.0862 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2037(4) 0.2739(4) 0.0667(2) 0.0500(12) Uani 1 1 d . . . . .
C4 C 0.2305(4) 0.3658(4) 0.0593(3) 0.0611(14) Uani 1 1 d . . . . .
H4A H 0.1821 0.4109 0.0530 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3292(4) 0.3900(4) 0.0612(3) 0.0613(14) Uani 1 1 d . . . . .
H5B H 0.3470 0.4517 0.0554 0.074 Uiso 1 1 calc R U . . .
C6 C 0.4039(4) 0.3241(4) 0.0717(2) 0.0490(12) Uani 1 1 d . . . . .
C7 C 0.5061(4) 0.3545(4) 0.0710(2) 0.0525(12) Uani 1 1 d . . . . .
H7A H 0.5136 0.4181 0.0658 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5918(4) 0.3087(3) 0.0764(2) 0.0455(11) Uani 1 1 d . . . . .
C9 C 0.6898(4) 0.3542(4) 0.0739(2) 0.0476(11) Uani 1 1 d . . . . .
C10 C 0.7104(4) 0.2013(3) 0.0883(2) 0.0452(11) Uani 1 1 d . . . . .
C11 C 0.7550(4) 0.1102(4) 0.0985(3) 0.0626(15) Uani 1 1 d . . . . .
H11A H 0.8260 0.1162 0.0999 0.094 Uiso 1 1 calc R U . . .
H11B H 0.7316 0.0853 0.1363 0.094 Uiso 1 1 calc R U . . .
H11C H 0.7368 0.0692 0.0660 0.094 Uiso 1 1 calc R U . . .
C12 C 0.8663(4) 0.2969(4) 0.0815(2) 0.0514(13) Uani 1 1 d . . . . .
H12A H 0.8804 0.3535 0.0594 0.062 Uiso 1 1 calc R U . . .
H12B H 0.8974 0.2459 0.0599 0.062 Uiso 1 1 calc R U . . .
C13 C 0.9124(3) 0.3039(4) 0.1442(2) 0.0456(11) Uani 1 1 d . . . . .
H13A H 0.8947 0.2488 0.1671 0.055 Uiso 1 1 calc R U . . .
H13B H 0.9841 0.3043 0.1399 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3973(4) 0.6210(4) 0.1262(2) 0.0500(12) Uani 1 1 d . . . . .
H14A H 0.4471 0.6471 0.1025 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2993(4) 0.6318(4) 0.1092(2) 0.0536(13) Uani 1 1 d . . . . .
H15A H 0.2833 0.6649 0.0743 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2241(4) 0.5927(4) 0.1448(3) 0.0580(14) Uani 1 1 d . . . . .
C17 C 0.2488(4) 0.5453(4) 0.1966(3) 0.0654(16) Uani 1 1 d . . . . .
H17A H 0.1990 0.5197 0.2206 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3455(4) 0.5354(4) 0.2134(3) 0.0575(14) Uani 1 1 d . . . . .
H18A H 0.3606 0.5038 0.2490 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4228(4) 0.5718(3) 0.1781(2) 0.0459(11) Uani 1 1 d . . . . .
C20 C 0.5239(4) 0.5563(3) 0.1988(2) 0.0472(12) Uani 1 1 d . . . . .
H20A H 0.5272 0.5278 0.2366 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6137(4) 0.5744(3) 0.1750(2) 0.0424(10) Uani 1 1 d . . . . .
C22 C 0.7060(4) 0.5485(3) 0.2067(2) 0.0433(11) Uani 1 1 d . . . . .
C23 C 0.7424(4) 0.6124(3) 0.1160(2) 0.0427(11) Uani 1 1 d . . . . .
C24 C 0.7994(4) 0.6459(4) 0.0629(2) 0.0590(13) Uani 1 1 d . . . . .
H24A H 0.8691 0.6373 0.0702 0.088 Uiso 1 1 calc R U . . .
H24B H 0.7802 0.6114 0.0276 0.088 Uiso 1 1 calc R U . . .
H24C H 0.7860 0.7106 0.0566 0.088 Uiso 1 1 calc R U . . .
C25 C 0.8885(4) 0.5602(3) 0.1780(2) 0.0481(11) Uani 1 1 d . . . . .
H25A H 0.8988 0.5612 0.2216 0.058 Uiso 1 1 calc R U . . .
H25B H 0.9260 0.6111 0.1606 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9275(4) 0.4699(4) 0.1529(2) 0.0462(11) Uani 1 1 d . . . . .
H26A H 0.9160 0.4689 0.1095 0.055 Uiso 1 1 calc R U . . .
H26B H 0.9987 0.4676 0.1594 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3839(4) 0.3473(3) 0.3386(2) 0.0450(11) Uani 1 1 d . . . . .
H27A H 0.4344 0.3665 0.3645 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2862(4) 0.3580(4) 0.3567(2) 0.0485(12) Uani 1 1 d . . . . .
H28A H 0.2714 0.3861 0.3936 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2102(4) 0.3263(4) 0.3192(2) 0.0493(12) Uani 1 1 d . . . . .
C30 C 0.2329(4) 0.2868(4) 0.2634(3) 0.0561(13) Uani 1 1 d . . . . .
H30A H 0.1824 0.2664 0.2379 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3304(4) 0.2781(4) 0.2461(2) 0.0548(13) Uani 1 1 d . . . . .
H31A H 0.3449 0.2511 0.2089 0.066 Uiso 1 1 calc R U . . .
C32 C 0.4091(3) 0.3087(3) 0.2830(2) 0.0429(11) Uani 1 1 d . . . . .
C33 C 0.5080(4) 0.2931(3) 0.2617(2) 0.0463(11) Uani 1 1 d . . . . .
H33A H 0.5104 0.2613 0.2250 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5992(4) 0.3150(3) 0.2836(2) 0.0435(11) Uani 1 1 d . . . . .
C35 C 0.6902(4) 0.2829(4) 0.2550(2) 0.0471(11) Uani 1 1 d . . . . .
C36 C 0.7277(4) 0.3663(4) 0.3380(2) 0.0478(12) Uani 1 1 d . . . . .
C37 C 0.7849(5) 0.4167(5) 0.3845(3) 0.0684(17) Uani 1 1 d . . . . .
H37A H 0.8546 0.4080 0.3774 0.103 Uiso 1 1 calc R U . . .
H37B H 0.7693 0.4816 0.3825 0.103 Uiso 1 1 calc R U . . .
H37C H 0.7681 0.3932 0.4240 0.103 Uiso 1 1 calc R U . . .
C38 C 0.8720(4) 0.2999(4) 0.2793(2) 0.0531(13) Uani 1 1 d . . . . .
H38A H 0.8777 0.2415 0.2577 0.064 Uiso 1 1 calc R U . . .
H38B H 0.9074 0.2935 0.3174 0.064 Uiso 1 1 calc R U . . .
C39 C 0.9216(3) 0.3760(4) 0.2418(2) 0.0514(13) Uani 1 1 d . . . . .
H39A H 0.9140 0.4346 0.2630 0.062 Uiso 1 1 calc R U . . .
H39B H 0.9921 0.3628 0.2393 0.062 Uiso 1 1 calc R U . . .
O7 O 0.4406(4) -0.0676(4) 0.0548(2) 0.0881(15) Uani 1 1 d . . . . .
O8 O 0.5024(4) 0.0377(4) 0.1079(3) 0.0965(16) Uani 1 1 d . . . . .
O9 O 0.5084(5) 0.0531(5) 0.0138(3) 0.129(2) Uani 1 1 d . . . . .
N8 N 0.4831(4) 0.0076(4) 0.0569(3) 0.0652(13) Uani 1 1 d . . . . .
O10 O 0.0226(4) 0.0906(3) 0.0938(2) 0.0846(14) Uani 1 1 d . . . . .
O11 O -0.0406(4) 0.0542(5) 0.1804(3) 0.1103(19) Uani 1 1 d . . . . .
O12 O 0.0936(4) 0.1332(5) 0.1757(3) 0.1092(19) Uani 1 1 d . . . . .
N9 N 0.0251(4) 0.0925(4) 0.1507(3) 0.0705(14) Uani 1 1 d . . . . .
O13 O 0.0422(5) 0.7412(4) 0.0651(2) 0.1048(18) Uani 1 1 d . . . . .
O14 O 0.0465(4) 0.8235(4) -0.0153(2) 0.0872(15) Uani 1 1 d . . . . .
O15 O 0.1394(5) 0.7012(5) -0.0058(3) 0.112(2) Uani 1 1 d . . . . .
N10 N 0.0754(4) 0.7544(4) 0.0147(2) 0.0691(14) Uani 1 1 d . . . . .
O16 O 0.0869(3) 0.4275(4) 0.4390(2) 0.0838(13) Uani 1 1 d . . . . .
H16A H 0.0325 0.4040 0.4730 0.09(2) Uiso 1 1 d R . . . .
H16B H 0.0449 0.4763 0.4112 0.17(4) Uiso 1 1 d 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 C3 1.363(6) . ?
O1 H1B 0.99(9) . ?
O2 C16 1.353(7) . ?
O2 H2B 1.08(9) . ?
O3 C29 1.353(6) . ?
O3 H3B 0.8200 . ?
O4 C9 1.212(6) . ?
O5 C22 1.196(6) . ?
O6 C35 1.211(6) . ?
N1 C10 1.322(7) . ?
N1 C8 1.391(7) . ?
N1 H1A 0.76(6) . ?
N2 C10 1.332(7) . ?
N2 C9 1.398(6) . ?
N2 C12 1.476(6) . ?
N3 C23 1.318(6) . ?
N3 C21 1.395(6) . ?
N3 H3A 0.84(5) . ?
N4 C23 1.331(6) . ?
N4 C22 1.424(6) . ?
N4 C25 1.471(6) . ?
N5 C36 1.320(7) . ?
N5 C34 1.399(7) . ?
N5 H5A 0.87(7) . ?
N6 C36 1.342(7) . ?
N6 C35 1.415(7) . ?
N6 C38 1.460(6) . ?
N7 C26 1.468(6) . ?
N7 C39 1.473(6) . ?
N7 C13 1.482(6) . ?
C1 C2 1.363(8) . ?
C1 C6 1.399(8) . ?
C1 H1C 0.9300 . ?
C2 C3 1.374(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.383(8) . ?
C4 C5 1.375(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.401(7) . ?
C5 H5B 0.9300 . ?
C6 C7 1.444(7) . ?
C7 C8 1.334(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.474(7) . ?
C10 C11 1.461(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.518(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.381(7) . ?
C14 C19 1.390(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.399(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.372(9) . ?
C17 C18 1.361(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.401(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.454(7) . ?
C20 C21 1.343(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.474(7) . ?
C23 C24 1.481(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.508(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.384(7) . ?
C27 C32 1.387(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.392(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.390(8) . ?
C30 C31 1.372(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.407(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.431(7) . ?
C33 C34 1.356(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.454(7) . ?
C36 C37 1.474(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.527(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O7 N8 1.226(7) . ?
O8 N8 1.232(7) . ?
O9 N8 1.203(7) . ?
O10 N9 1.255(7) . ?
O11 N9 1.232(7) . ?
O12 N9 1.224(7) . ?
O13 N10 1.214(7) . ?
O14 N10 1.256(7) . ?
O15 N10 1.238(7) . ?
O16 H16A 1.1021 . ?
O16 H16B 1.0911 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 H1B 103(5) . . ?
C16 O2 H2B 106(5) . . ?
C29 O3 H3B 109.5 . . ?
C10 N1 C8 111.2(5) . . ?
C10 N1 H1A 123(5) . . ?
C8 N1 H1A 124(5) . . ?
C10 N2 C9 110.3(4) . . ?
C10 N2 C12 127.0(4) . . ?
C9 N2 C12 122.6(4) . . ?
C23 N3 C21 110.8(4) . . ?
C23 N3 H3A 124(3) . . ?
C21 N3 H3A 125(3) . . ?
C23 N4 C22 109.8(4) . . ?
C23 N4 C25 127.2(4) . . ?
C22 N4 C25 122.9(4) . . ?
C36 N5 C34 110.3(4) . . ?
C36 N5 H5A 118(4) . . ?
C34 N5 H5A 131(4) . . ?
C36 N6 C35 109.2(4) . . ?
C36 N6 C38 128.4(4) . . ?
C35 N6 C38 122.3(4) . . ?
C26 N7 C39 108.2(4) . . ?
C26 N7 C13 109.4(4) . . ?
C39 N7 C13 108.1(4) . . ?
C2 C1 C6 121.7(5) . . ?
C2 C1 H1C 119.1 . . ?
C6 C1 H1C 119.1 . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
O1 C3 C2 122.8(5) . . ?
O1 C3 C4 117.2(5) . . ?
C2 C3 C4 120.0(5) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5B 119.1 . . ?
C6 C5 H5B 119.1 . . ?
C1 C6 C5 116.6(5) . . ?
C1 C6 C7 124.9(5) . . ?
C5 C6 C7 118.4(5) . . ?
C8 C7 C6 132.4(5) . . ?
C8 C7 H7A 113.8 . . ?
C6 C7 H7A 113.8 . . ?
C7 C8 N1 132.2(5) . . ?
C7 C8 C9 123.5(5) . . ?
N1 C8 C9 104.3(4) . . ?
O4 C9 N2 125.3(5) . . ?
O4 C9 C8 130.0(5) . . ?
N2 C9 C8 104.6(4) . . ?
N1 C10 N2 109.6(4) . . ?
N1 C10 C11 123.4(5) . . ?
N2 C10 C11 126.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 113.8(4) . . ?
N2 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N7 C13 C12 115.1(4) . . ?
N7 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
N7 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C19 121.1(5) . . ?
C15 C14 H14A 119.4 . . ?
C19 C14 H14A 119.4 . . ?
C14 C15 C16 119.6(5) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
O2 C16 C17 118.3(5) . . ?
O2 C16 C15 122.2(5) . . ?
C17 C16 C15 119.5(5) . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C14 C19 C18 117.7(5) . . ?
C14 C19 C20 124.6(5) . . ?
C18 C19 C20 117.7(5) . . ?
C21 C20 C19 133.7(5) . . ?
C21 C20 H20A 113.1 . . ?
C19 C20 H20A 113.1 . . ?
C20 C21 N3 133.3(5) . . ?
C20 C21 C22 121.6(4) . . ?
N3 C21 C22 105.1(4) . . ?
O5 C22 N4 125.1(5) . . ?
O5 C22 C21 131.1(5) . . ?
N4 C22 C21 103.8(4) . . ?
N3 C23 N4 110.5(4) . . ?
N3 C23 C24 124.8(5) . . ?
N4 C23 C24 124.7(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 112.8(4) . . ?
N4 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N4 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N7 C26 C25 114.3(4) . . ?
N7 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
N7 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C32 122.1(4) . . ?
C28 C27 H27A 118.9 . . ?
C32 C27 H27A 118.9 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
O3 C29 C30 118.3(5) . . ?
O3 C29 C28 121.8(5) . . ?
C30 C29 C28 119.8(5) . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C32 122.1(5) . . ?
C30 C31 H31A 118.9 . . ?
C32 C31 H31A 118.9 . . ?
C27 C32 C31 116.9(5) . . ?
C27 C32 C33 125.5(4) . . ?
C31 C32 C33 117.5(5) . . ?
C34 C33 C32 133.6(5) . . ?
C34 C33 H33A 113.2 . . ?
C32 C33 H33A 113.2 . . ?
C33 C34 N5 132.3(5) . . ?
C33 C34 C35 122.3(5) . . ?
N5 C34 C35 105.4(4) . . ?
O6 C35 N6 124.0(5) . . ?
O6 C35 C34 131.2(5) . . ?
N6 C35 C34 104.8(4) . . ?
N5 C36 N6 110.3(5) . . ?
N5 C36 C37 124.7(5) . . ?
N6 C36 C37 125.0(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C39 113.7(4) . . ?
N6 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
N6 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N7 C39 C38 114.9(4) . . ?
N7 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
N7 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
O9 N8 O8 118.0(6) . . ?
O9 N8 O7 125.7(7) . . ?
O8 N8 O7 116.3(6) . . ?
O12 N9 O11 121.1(7) . . ?
O12 N9 O10 118.7(6) . . ?
O11 N9 O10 120.2(6) . . ?
O13 N10 O15 119.5(6) . . ?
O13 N10 O14 119.4(6) . . ?
O15 N10 O14 121.0(6) . . ?
H16A O16 H16B 103.6 . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.047




