# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_tri_a
_database_code_depnum_ccdc_archive 'CCDC 2054596'
loop_
_audit_author_name
_audit_author_address
'Dhrubajyoti Datta'
;IISER Pune
India
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H30 N4 O7, 5(O)'
_chemical_formula_sum            'C19 H30 N4 O12'
_chemical_formula_weight         506.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.694(2)
_cell_length_b                   18.217(4)
_cell_length_c                   34.494(9)
_cell_angle_alpha                89.931(4)
_cell_angle_beta                 89.940(4)
_cell_angle_gamma                89.969(5)
_cell_volume                     5463(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2433
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      20.56

_exptl_crystal_description       rodshape
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             2144.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112152
_diffrn_reflns_av_unetI/netI     0.4966
_diffrn_reflns_av_R_equivalents  0.3248
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.118
_diffrn_reflns_theta_max         30.164
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             32012
_reflns_number_gt                7947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²+0.3571P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32012
_refine_ls_number_parameters     1289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3769
_refine_ls_R_factor_gt           0.1058
_refine_ls_wR_factor_ref         0.3326
_refine_ls_wR_factor_gt          0.2067
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_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
O28 O 0.3574(4) 0.4284(2) 0.15042(12) 0.0264(10) Uani 1 1 d . . . . .
O5 O 0.1422(4) 0.4285(2) 0.84965(12) 0.0283(10) Uani 1 1 d . . . . .
O10 O 0.6424(4) 0.0718(2) 0.65051(12) 0.0280(10) Uani 1 1 d . . . . .
O20 O 0.8577(4) 0.0714(2) 0.34949(12) 0.0281(10) Uani 1 1 d . . . . .
O15 O 0.2723(4) 0.1185(2) 0.31249(13) 0.0311(10) Uani 1 1 d . . . . .
O49 O 0.4175(4) 0.1007(2) 0.84387(13) 0.0310(10) Uani 1 1 d . . . . .
O18 O 0.5826(4) 0.3990(2) 0.34376(12) 0.0301(10) Uani 1 1 d . . . . .
O4 O 0.7274(4) 0.3812(2) 0.81210(13) 0.0307(10) Uani 1 1 d . . . . .
O8 O 1.2274(4) 0.1189(2) 0.68744(12) 0.0297(10) Uani 1 1 d . . . . .
O2 O 0.4171(5) 0.1712(2) 0.78885(13) 0.0334(10) Uani 1 1 d . . . . .
O24 O 0.0821(5) 0.1708(2) 0.21115(13) 0.0321(10) Uani 1 1 d . . . . .
O14 O 0.9175(4) 0.3992(2) 0.65611(13) 0.0312(10) Uani 1 1 d . . . . .
O17 O 0.5818(5) 0.3289(2) 0.28892(13) 0.0334(10) Uani 1 1 d . . . . .
O16 O 0.4837(4) 0.0711(2) 0.28404(13) 0.0331(11) Uani 1 1 d . . . . .
O13 O 0.9170(5) 0.3291(2) 0.71096(14) 0.0327(10) Uani 1 1 d . . . . .
O25 O 0.0832(4) 0.1008(2) 0.15639(13) 0.0325(10) Uani 1 1 d . . . . .
O3 O 0.5159(4) 0.4287(2) 0.78412(13) 0.0323(10) Uani 1 1 d . . . . .
O22 O -0.2275(4) 0.3822(2) 0.18752(12) 0.0311(10) Uani 1 1 d . . . . .
O23 O -0.0161(4) 0.4289(2) 0.21565(13) 0.0326(10) Uani 1 1 d . . . . .
O11 O 0.7193(5) 0.1220(2) 0.56694(13) 0.0380(11) Uani 1 1 d . . . . .
O27 O 0.2814(5) 0.3778(2) 0.06707(13) 0.0364(11) Uani 1 1 d . . . . .
O9 O 1.0162(4) 0.0715(2) 0.71567(13) 0.0328(10) Uani 1 1 d . . . . .
O6 O 0.2186(5) 0.3776(2) 0.93302(13) 0.0377(11) Uani 1 1 d . . . . .
O12 O 0.5531(5) -0.0907(2) 0.51299(13) 0.0379(11) Uani 1 1 d . . . . .
O7 O 0.0525(5) 0.5913(2) 0.98683(13) 0.0380(11) Uani 1 1 d . . . . .
O19 O 0.7804(5) 0.1222(2) 0.43328(13) 0.0395(11) Uani 1 1 d . . . . .
O21 O 0.9481(5) -0.0911(2) 0.48696(13) 0.0387(11) Uani 1 1 d . . . . .
O26 O 0.4475(5) 0.5914(2) 0.01308(13) 0.0387(11) Uani 1 1 d . . . . .
N12 N 0.6407(5) 0.0145(3) 0.54013(14) 0.0268(12) Uani 1 1 d . . . . .
H12 H 0.5854 0.0384 0.5237 0.032 Uiso 1 1 calc R U . . .
N10 N 0.8262(5) 0.1538(2) 0.66751(14) 0.0240(11) Uani 1 1 d . . . . .
N15 N 0.3258(5) 0.3453(2) 0.83249(14) 0.0232(11) Uani 1 1 d . . . . .
N7 N 0.6730(5) 0.1544(2) 0.33223(14) 0.0233(11) Uani 1 1 d . . . . .
N106 N 0.7543(5) 0.3111(2) 0.33823(15) 0.0265(12) Uani 1 1 d . . . . .
H106 H 0.7699 0.3209 0.3623 0.032 Uiso 1 1 calc R U . . .
O44 O 0.1521(5) 0.1412(3) 0.91997(14) 0.0488(13) Uani 1 1 d . . . . .
N3 N 0.1734(5) 0.3460(2) 0.16792(14) 0.0236(11) Uani 1 1 d . . . . .
N1 N 0.3607(5) 0.4854(2) 0.04023(14) 0.0266(12) Uani 1 1 d . . . . .
H1 H 0.4172 0.4617 0.0240 0.032 Uiso 1 1 calc R U . . .
N13 N 0.1402(5) 0.4854(3) 0.95961(14) 0.0282(12) Uani 1 1 d . . . . .
H13 H 0.0842 0.4615 0.9758 0.034 Uiso 1 1 calc R U . . .
N105 N 0.2544(5) 0.1890(2) 0.16198(15) 0.0244(11) Uani 1 1 d . . . . .
H105 H 0.2712 0.1787 0.1380 0.029 Uiso 1 1 calc R U . . .
N108 N 0.2458(5) 0.1888(2) 0.83812(15) 0.0271(12) Uani 1 1 d . . . . .
H108 H 0.2294 0.1791 0.8622 0.033 Uiso 1 1 calc R U . . .
N2 N 0.1899(5) 0.4855(3) 0.09163(14) 0.0251(12) Uani 1 1 d . . . . .
N107 N 0.7459(5) 0.3112(2) 0.66224(15) 0.0261(12) Uani 1 1 d . . . . .
H107 H 0.7294 0.3217 0.6383 0.031 Uiso 1 1 calc R U . . .
O37 O 0.6525(5) 0.3584(3) 0.58001(14) 0.0502(13) Uani 1 1 d . . . . .
N14 N 0.3107(5) 0.4850(2) 0.90839(14) 0.0247(11) Uani 1 1 d . . . . .
N11 N 0.8108(5) 0.0150(3) 0.59191(14) 0.0258(12) Uani 1 1 d . . . . .
O48 O 0.3207(6) 0.0355(3) 0.96342(15) 0.0542(14) Uani 1 1 d . . . . .
N5 N 0.8603(5) 0.0142(3) 0.45953(14) 0.0279(12) Uani 1 1 d . . . . .
H5 H 0.9171 0.0379 0.4756 0.033 Uiso 1 1 calc R U . . .
O34 O 0.8472(5) 0.3590(3) 0.42008(14) 0.0492(13) Uani 1 1 d . . . . .
O31 O 0.3482(5) 0.1409(3) 0.07989(14) 0.0500(13) Uani 1 1 d . . . . .
O39 O 0.6781(6) 0.4643(3) 0.46303(15) 0.0527(13) Uani 1 1 d . . . . .
O41 O 0.3607(5) 0.3834(3) 0.54633(16) 0.0566(14) Uani 1 1 d . . . . .
N6 N 0.6895(5) 0.0152(3) 0.40825(14) 0.0268(12) Uani 1 1 d . . . . .
O30 O 0.6406(6) 0.1165(3) 0.04655(16) 0.0598(15) Uani 1 1 d . . . . .
O33 O 0.1795(6) 0.0356(3) 0.03676(15) 0.0553(14) Uani 1 1 d . . . . .
O40 O 0.4503(6) 0.3568(3) 0.46958(17) 0.0635(15) Uani 1 1 d . . . . .
O38 O 0.8214(6) 0.4637(3) 0.53666(15) 0.0557(14) Uani 1 1 d . . . . .
O47 O 0.8610(6) 0.1162(3) 0.95360(16) 0.0597(15) Uani 1 1 d . . . . .
O29 O 0.9513(6) 0.1434(3) 0.03053(17) 0.0633(15) Uani 1 1 d . . . . .
O43 O 0.1390(6) 0.3835(3) 0.45390(16) 0.0622(15) Uani 1 1 d . . . . .
O46 O 0.5482(6) 0.1431(3) 0.96919(17) 0.0639(15) Uani 1 1 d . . . . .
C67 C 0.5754(6) 0.3860(3) 0.80597(18) 0.0222(13) Uani 1 1 d . . . . .
C49 C 1.0764(6) 0.1138(3) 0.69401(18) 0.0225(14) Uani 1 1 d . . . . .
O42 O 0.0478(6) 0.3567(3) 0.53050(16) 0.0631(15) Uani 1 1 d . . . . .
C30 C 0.4254(6) 0.1137(3) 0.30592(18) 0.0244(14) Uani 1 1 d . . . . .
C24 C 0.6347(7) 0.3449(3) 0.3201(2) 0.0265(14) Uani 1 1 d . . . . .
C62 C 0.3669(7) 0.1543(3) 0.8208(2) 0.0280(15) Uani 1 1 d . . . . .
C11 C -0.0767(6) 0.3861(3) 0.19355(18) 0.0248(14) Uani 1 1 d . . . . .
C51 C 0.7749(6) 0.0954(3) 0.64827(18) 0.0248(14) Uani 1 1 d . . . . .
C32 C 0.7260(6) 0.0953(3) 0.35203(18) 0.0244(14) Uani 1 1 d . . . . .
C9 C 0.2740(6) 0.3101(3) 0.19654(18) 0.0258(14) Uani 1 1 d . . . . .
H9A H 0.2123 0.2951 0.2186 0.031 Uiso 1 1 calc R U . . .
H9B H 0.3490 0.3455 0.2056 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7729(6) 0.1905(3) 0.30378(17) 0.0247(14) Uani 1 1 d . . . . .
H28A H 0.7107 0.2052 0.2818 0.030 Uiso 1 1 calc R U . . .
H28B H 0.8476 0.1549 0.2946 0.030 Uiso 1 1 calc R U . . .
C43 C 0.8653(7) 0.3449(3) 0.6796(2) 0.0268(14) Uani 1 1 d . . . . .
C53 C 0.7236(7) 0.0552(3) 0.56581(18) 0.0270(14) Uani 1 1 d . . . . .
C70 C 0.2744(7) 0.4054(3) 0.85199(18) 0.0255(14) Uani 1 1 d . . . . .
C29 C 0.5089(6) 0.1709(3) 0.32995(19) 0.0281(14) Uani 1 1 d . . . . .
H29A H 0.4946 0.2190 0.3183 0.034 Uiso 1 1 calc R U . . .
H29B H 0.4656 0.1721 0.3559 0.034 Uiso 1 1 calc R U . . .
C41 C 1.0697(6) 0.4322(3) 0.66275(19) 0.0295(15) Uani 1 1 d . . . . .
C48 C 0.9906(6) 0.1706(3) 0.67047(18) 0.0268(14) Uani 1 1 d . . . . .
H48A H 1.0032 0.2184 0.6825 0.032 Uiso 1 1 calc R U . . .
H48B H 1.0345 0.1730 0.6446 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2270(6) 0.4048(3) 0.14800(17) 0.0231(13) Uani 1 1 d . . . . .
C44 C 0.6408(6) 0.2578(3) 0.68078(18) 0.0266(14) Uani 1 1 d . . . . .
C10 C 0.0099(6) 0.3292(3) 0.16979(19) 0.0276(14) Uani 1 1 d . . . . .
H10C H -0.0042 0.2811 0.1813 0.033 Uiso 1 1 calc R U . . .
H10D H -0.0319 0.3279 0.1437 0.033 Uiso 1 1 calc R U . . .
C74 C 0.2339(7) 0.5999(3) 0.93472(18) 0.0283(15) Uani 1 1 d . . . . .
C5 C 0.1338(7) 0.1553(3) 0.1794(2) 0.0299(15) Uani 1 1 d . . . . .
C66 C 0.1398(6) 0.2416(3) 0.81904(18) 0.0265(14) Uani 1 1 d . . . . .
C38 C 0.8631(7) -0.0618(3) 0.46211(19) 0.0280(15) Uani 1 1 d . . . . .
C16 C 0.3639(7) 0.5614(3) 0.03769(18) 0.0289(15) Uani 1 1 d . . . . .
C47 C 0.7267(6) 0.1906(3) 0.69636(18) 0.0263(14) Uani 1 1 d . . . . .
H47A H 0.7895 0.2057 0.7182 0.032 Uiso 1 1 calc R U . . .
H47B H 0.6519 0.1554 0.7059 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3602(6) 0.2421(3) 0.18064(18) 0.0262(14) Uani 1 1 d . . . . .
C36 C 0.7683(7) -0.0999(3) 0.43495(18) 0.0268(14) Uani 1 1 d . . . . .
C34 C 0.7769(7) 0.0548(3) 0.43419(19) 0.0298(15) Uani 1 1 d . . . . .
C54 C 0.6361(7) -0.0603(4) 0.53772(18) 0.0306(15) Uani 1 1 d . . . . .
C45 C 0.5247(6) 0.2370(3) 0.64967(19) 0.0314(15) Uani 1 1 d . . . . .
H45A H 0.4763 0.2806 0.6398 0.047 Uiso 1 1 calc R U . . .
H45B H 0.4480 0.2052 0.6606 0.047 Uiso 1 1 calc R U . . .
H45C H 0.5764 0.2121 0.6289 0.047 Uiso 1 1 calc R U . . .
C68 C 0.4893(6) 0.3295(3) 0.82985(19) 0.0248(14) Uani 1 1 d . . . . .
H68A H 0.5034 0.2815 0.8183 0.030 Uiso 1 1 calc R U . . .
H68B H 0.5325 0.3280 0.8558 0.030 Uiso 1 1 calc R U . . .
C2 C -0.0709(6) 0.0678(3) 0.1624(2) 0.0304(15) Uani 1 1 d . . . . .
C73 C 0.3125(7) 0.5603(3) 0.90942(18) 0.0278(14) Uani 1 1 d . . . . .
H73 H 0.3726 0.5849 0.8913 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1876(6) 0.5604(3) 0.09069(19) 0.0284(15) Uani 1 1 d . . . . .
H18 H 0.1275 0.5850 0.1088 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2775(7) 0.4446(3) 0.06567(19) 0.0295(15) Uani 1 1 d . . . . .
C7 C 0.4758(6) 0.2634(3) 0.14976(19) 0.0304(15) Uani 1 1 d . . . . .
H7A H 0.5256 0.2201 0.1401 0.046 Uiso 1 1 calc R U . . .
H7B H 0.5512 0.2958 0.1607 0.046 Uiso 1 1 calc R U . . .
H7C H 0.4237 0.2880 0.1289 0.046 Uiso 1 1 calc R U . . .
C26 C 0.8598(6) 0.2582(3) 0.31877(18) 0.0265(14) Uani 1 1 d . . . . .
O45 O 0.3106(7) 0.2443(3) 0.9624(2) 0.091(2) Uani 1 1 d . . . . .
C65 C 0.2274(7) 0.3097(3) 0.80381(18) 0.0273(14) Uani 1 1 d . . . . .
H65A H 0.2904 0.2950 0.7819 0.033 Uiso 1 1 calc R U . . .
H65B H 0.1530 0.3452 0.7945 0.033 Uiso 1 1 calc R U . . .
C57 C 0.8132(7) -0.0612(3) 0.59056(18) 0.0280(14) Uani 1 1 d . . . . .
H57 H 0.8738 -0.0862 0.6084 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1112(6) 0.4429(3) 0.12090(18) 0.0278(14) Uani 1 1 d . . . . .
H14A H 0.0473 0.4062 0.1085 0.033 Uiso 1 1 calc R U . . .
H14B H 0.0448 0.4748 0.1360 0.033 Uiso 1 1 calc R U . . .
C55 C 0.7336(7) -0.0999(3) 0.56511(18) 0.0297(15) Uani 1 1 d . . . . .
C72 C 0.2235(7) 0.4445(3) 0.93385(19) 0.0308(15) Uani 1 1 d . . . . .
C71 C 0.3903(6) 0.4421(3) 0.87909(18) 0.0287(14) Uani 1 1 d . . . . .
H71A H 0.4530 0.4049 0.8915 0.034 Uiso 1 1 calc R U . . .
H71B H 0.4577 0.4739 0.8642 0.034 Uiso 1 1 calc R U . . .
C75 C 0.1362(7) 0.5611(3) 0.96241(19) 0.0333(16) Uani 1 1 d . . . . .
C69 C 0.8227(7) 0.4314(3) 0.7896(2) 0.0331(16) Uani 1 1 d . . . . .
H69A H 0.8290 0.4146 0.7633 0.050 Uiso 1 1 calc R U . . .
H69B H 0.9241 0.4332 0.8006 0.050 Uiso 1 1 calc R U . . .
H69C H 0.7780 0.4796 0.7902 0.050 Uiso 1 1 calc R U . . .
C64 C 0.0246(7) 0.2635(3) 0.85082(19) 0.0338(16) Uani 1 1 d . . . . .
H64A H -0.0302 0.2207 0.8595 0.051 Uiso 1 1 calc R U . . .
H64B H -0.0469 0.2987 0.8406 0.051 Uiso 1 1 calc R U . . .
H64C H 0.0791 0.2847 0.8723 0.051 Uiso 1 1 calc R U . . .
C27 C 0.9762(6) 0.2367(3) 0.34990(19) 0.0303(15) Uani 1 1 d . . . . .
H27A H 1.0271 0.2799 0.3593 0.045 Uiso 1 1 calc R U . . .
H27B H 1.0508 0.2037 0.3390 0.045 Uiso 1 1 calc R U . . .
H27C H 0.9238 0.2129 0.3710 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6875(7) -0.0609(3) 0.40959(19) 0.0289(15) Uani 1 1 d . . . . .
H35 H 0.6264 -0.0859 0.3918 0.035 Uiso 1 1 calc R U . . .
O32 O 0.1882(7) 0.2448(3) 0.0381(2) 0.089(2) Uani 1 1 d . . . . .
C58 C 0.5725(6) 0.0683(3) 0.8376(2) 0.0330(16) Uani 1 1 d . . . . .
C63 C 0.0604(7) 0.2060(3) 0.7850(2) 0.0387(17) Uani 1 1 d . . . . .
H63A H 0.1358 0.1914 0.7662 0.058 Uiso 1 1 calc R U . . .
H63B H -0.0096 0.2404 0.7734 0.058 Uiso 1 1 calc R U . . .
H63C H 0.0046 0.1637 0.7937 0.058 Uiso 1 1 calc R U . . .
O36 O 0.8104(7) 0.2555(3) 0.5381(2) 0.089(2) Uani 1 1 d . . . . .
C22 C 0.4289(7) 0.4321(3) 0.3372(2) 0.0332(16) Uani 1 1 d . . . . .
C17 C 0.2671(7) 0.6000(3) 0.06509(19) 0.0302(15) Uani 1 1 d . . . . .
C31 C 0.1771(7) 0.0690(3) 0.2893(2) 0.0361(16) Uani 1 1 d . . . . .
H31A H 0.1753 0.0857 0.2629 0.054 Uiso 1 1 calc R U . . .
H31B H 0.0743 0.0685 0.2995 0.054 Uiso 1 1 calc R U . . .
H31C H 0.2193 0.0204 0.2903 0.054 Uiso 1 1 calc R U . . .
C52 C 0.8908(7) 0.0572(3) 0.62133(18) 0.0295(15) Uani 1 1 d . . . . .
H52A H 0.9555 0.0937 0.6090 0.035 Uiso 1 1 calc R U . . .
H52B H 0.9562 0.0249 0.6364 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4401(7) 0.2062(4) 0.2151(2) 0.0392(17) Uani 1 1 d . . . . .
H8C H 0.3643 0.1900 0.2334 0.059 Uiso 1 1 calc R U . . .
H8D H 0.5073 0.2411 0.2272 0.059 Uiso 1 1 calc R U . . .
H8E H 0.4989 0.1648 0.2063 0.059 Uiso 1 1 calc R U . . .
C46 C 0.5608(7) 0.2937(3) 0.7153(2) 0.0379(17) Uani 1 1 d . . . . .
H46A H 0.6360 0.3065 0.7345 0.057 Uiso 1 1 calc R U . . .
H46B H 0.4880 0.2600 0.7263 0.057 Uiso 1 1 calc R U . . .
H46C H 0.5082 0.3372 0.7068 0.057 Uiso 1 1 calc R U . . .
C50 C 1.3228(6) 0.0692(3) 0.7105(2) 0.0355(16) Uani 1 1 d . . . . .
H50A H 1.3255 0.0860 0.7369 0.053 Uiso 1 1 calc R U . . .
H50B H 1.4253 0.0684 0.7002 0.053 Uiso 1 1 calc R U . . .
H50C H 1.2802 0.0206 0.7097 0.053 Uiso 1 1 calc R U . . .
C33 C 0.6101(6) 0.0569(3) 0.37880(18) 0.0290(15) Uani 1 1 d . . . . .
H33A H 0.5445 0.0933 0.3910 0.035 Uiso 1 1 calc R U . . .
H33B H 0.5454 0.0244 0.3637 0.035 Uiso 1 1 calc R U . . .
O35 O 0.6884(7) 0.2551(3) 0.4622(2) 0.092(2) Uani 1 1 d . . . . .
C25 C 0.9413(7) 0.2934(3) 0.2846(2) 0.0394(17) Uani 1 1 d . . . . .
H25A H 0.8670 0.3071 0.2654 0.059 Uiso 1 1 calc R U . . .
H25B H 1.0131 0.2591 0.2737 0.059 Uiso 1 1 calc R U . . .
H25C H 0.9953 0.3364 0.2932 0.059 Uiso 1 1 calc R U . . .
C12 C -0.3242(7) 0.4318(3) 0.2104(2) 0.0374(17) Uani 1 1 d . . . . .
H12A H -0.3244 0.4162 0.2370 0.056 Uiso 1 1 calc R U . . .
H12B H -0.4274 0.4309 0.2006 0.056 Uiso 1 1 calc R U . . .
H12C H -0.2843 0.4809 0.2087 0.056 Uiso 1 1 calc R U . . .
C42 C 1.1920(7) 0.3727(4) 0.6608(2) 0.049(2) Uani 1 1 d . . . . .
H42A H 1.1771 0.3386 0.6818 0.073 Uiso 1 1 calc R U . . .
H42B H 1.2920 0.3946 0.6629 0.073 Uiso 1 1 calc R U . . .
H42C H 1.1841 0.3472 0.6366 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4237(8) 0.4736(4) 0.2996(2) 0.0472(19) Uani 1 1 d . . . . .
H20A H 0.5122 0.5050 0.2977 0.071 Uiso 1 1 calc R U . . .
H20B H 0.3319 0.5029 0.2987 0.071 Uiso 1 1 calc R U . . .
H20C H 0.4238 0.4396 0.2784 0.071 Uiso 1 1 calc R U . . .
C39 C 1.0847(8) 0.4846(4) 0.6292(2) 0.0472(19) Uani 1 1 d . . . . .
H39A H 1.0738 0.4581 0.6053 0.071 Uiso 1 1 calc R U . . .
H39B H 1.1840 0.5076 0.6299 0.071 Uiso 1 1 calc R U . . .
H39C H 1.0061 0.5214 0.6309 0.071 Uiso 1 1 calc R U . . .
C56 C 0.7406(8) -0.1820(3) 0.5627(2) 0.0416(18) Uani 1 1 d . . . . .
H56A H 0.8028 -0.2007 0.5835 0.062 Uiso 1 1 calc R U . . .
H56B H 0.7850 -0.1962 0.5383 0.062 Uiso 1 1 calc R U . . .
H56C H 0.6386 -0.2018 0.5647 0.062 Uiso 1 1 calc R U . . .
C59 C 0.5763(8) 0.0266(4) 0.7996(2) 0.048(2) Uani 1 1 d . . . . .
H59A H 0.4853 -0.0029 0.7974 0.073 Uiso 1 1 calc R U . . .
H59B H 0.6654 -0.0046 0.7990 0.073 Uiso 1 1 calc R U . . .
H59C H 0.5808 0.0607 0.7784 0.073 Uiso 1 1 calc R U . . .
C76 C 0.2420(9) 0.6823(3) 0.9375(2) 0.0464(19) Uani 1 1 d . . . . .
H76A H 0.3064 0.7010 0.9172 0.070 Uiso 1 1 calc R U . . .
H76B H 0.2843 0.6959 0.9622 0.070 Uiso 1 1 calc R U . . .
H76C H 0.1405 0.7026 0.9350 0.070 Uiso 1 1 calc R U . . .
C61 C 0.5871(8) 0.0162(4) 0.8717(2) 0.0475(19) Uani 1 1 d . . . . .
H61A H 0.5889 0.0439 0.8953 0.071 Uiso 1 1 calc R U . . .
H61B H 0.6806 -0.0114 0.8693 0.071 Uiso 1 1 calc R U . . .
H61C H 0.5009 -0.0167 0.8720 0.071 Uiso 1 1 calc R U . . .
C3 C -0.0865(7) 0.0156(4) 0.1288(2) 0.0452(19) Uani 1 1 d . . . . .
H3A H -0.0823 0.0426 0.1049 0.068 Uiso 1 1 calc R U . . .
H3B H -0.1831 -0.0097 0.1306 0.068 Uiso 1 1 calc R U . . .
H3C H -0.0040 -0.0195 0.1295 0.068 Uiso 1 1 calc R U . . .
C40 C 1.0760(8) 0.4739(4) 0.7005(2) 0.049(2) Uani 1 1 d . . . . .
H40A H 0.9872 0.5049 0.7027 0.074 Uiso 1 1 calc R U . . .
H40B H 1.1674 0.5034 0.7012 0.074 Uiso 1 1 calc R U . . .
H40C H 1.0774 0.4398 0.7218 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3084(7) 0.3720(4) 0.3396(2) 0.050(2) Uani 1 1 d . . . . .
H21A H 0.3090 0.3441 0.3160 0.075 Uiso 1 1 calc R U . . .
H21B H 0.2088 0.3937 0.3432 0.075 Uiso 1 1 calc R U . . .
H21C H 0.3312 0.3402 0.3611 0.075 Uiso 1 1 calc R U . . .
C23 C 0.4144(8) 0.4848(4) 0.3712(2) 0.0472(19) Uani 1 1 d . . . . .
H23A H 0.4177 0.4578 0.3950 0.071 Uiso 1 1 calc R U . . .
H23B H 0.3185 0.5107 0.3694 0.071 Uiso 1 1 calc R U . . .
H23C H 0.4978 0.5193 0.3705 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2609(8) 0.6825(3) 0.0624(2) 0.0446(19) Uani 1 1 d . . . . .
H19A H 0.2101 0.6965 0.0389 0.067 Uiso 1 1 calc R U . . .
H19B H 0.3636 0.7018 0.0625 0.067 Uiso 1 1 calc R U . . .
H19C H 0.2051 0.7016 0.0842 0.067 Uiso 1 1 calc R U . . .
C4 C -0.1926(7) 0.1275(4) 0.1599(3) 0.050(2) Uani 1 1 d . . . . .
H4C H -0.1847 0.1590 0.1821 0.075 Uiso 1 1 calc R U . . .
H4D H -0.2928 0.1054 0.1593 0.075 Uiso 1 1 calc R U . . .
H4E H -0.1772 0.1558 0.1367 0.075 Uiso 1 1 calc R U . . .
C60 C 0.6917(7) 0.1274(4) 0.8398(3) 0.052(2) Uani 1 1 d . . . . .
H60A H 0.6867 0.1572 0.8169 0.078 Uiso 1 1 calc R U . . .
H60B H 0.7919 0.1055 0.8417 0.078 Uiso 1 1 calc R U . . .
H60C H 0.6730 0.1573 0.8622 0.078 Uiso 1 1 calc R U . . .
C37 C 0.7596(9) -0.1822(3) 0.4373(2) 0.049(2) Uani 1 1 d . . . . .
H37A H 0.7103 -0.1962 0.4611 0.074 Uiso 1 1 calc R U . . .
H37B H 0.8615 -0.2024 0.4365 0.074 Uiso 1 1 calc R U . . .
H37C H 0.7013 -0.2005 0.4157 0.074 Uiso 1 1 calc R U . . .
C1 C -0.0771(8) 0.0261(4) 0.2008(2) 0.050(2) Uani 1 1 d . . . . .
H1A H 0.0132 -0.0038 0.2034 0.076 Uiso 1 1 calc R U . . .
H1B H -0.1669 -0.0045 0.2013 0.076 Uiso 1 1 calc R U . . .
H1C H -0.0817 0.0605 0.2218 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O28 C13 1.215(6) . ?
O5 C70 1.226(6) . ?
O10 C51 1.233(6) . ?
O20 C32 1.228(6) . ?
O15 C30 1.353(6) . ?
O15 C31 1.463(7) . ?
O49 C62 1.334(7) . ?
O49 C58 1.487(7) . ?
O18 C24 1.357(7) . ?
O18 C22 1.483(7) . ?
O4 C67 1.342(7) . ?
O4 C69 1.457(7) . ?
O8 C49 1.335(6) . ?
O8 C50 1.463(7) . ?
O2 C62 1.224(7) . ?
O24 C5 1.218(7) . ?
O14 C43 1.356(7) . ?
O14 C41 1.472(7) . ?
O17 C24 1.208(7) . ?
O16 C30 1.195(7) . ?
O13 C43 1.206(7) . ?
O25 C5 1.346(7) . ?
O25 C2 1.483(6) . ?
O3 C67 1.199(7) . ?
O22 C11 1.330(6) . ?
O22 C12 1.466(7) . ?
O23 C11 1.213(7) . ?
O11 C53 1.218(7) . ?
O27 C15 1.218(7) . ?
O9 C49 1.194(7) . ?
O6 C72 1.220(7) . ?
O12 C54 1.248(7) . ?
O7 C75 1.242(7) . ?
O19 C34 1.228(7) . ?
O21 C38 1.251(7) . ?
O26 C16 1.243(7) . ?
N12 C53 1.363(7) . ?
N12 C54 1.366(8) . ?
N12 H12 0.8600 . ?
N10 C51 1.332(7) . ?
N10 C48 1.465(7) . ?
N10 C47 1.479(7) . ?
N15 C70 1.361(7) . ?
N15 C68 1.453(7) . ?
N15 C65 1.461(7) . ?
N7 C32 1.355(7) . ?
N7 C29 1.460(7) . ?
N7 C28 1.465(7) . ?
N106 C24 1.359(8) . ?
N106 C26 1.490(7) . ?
N106 H106 0.8600 . ?
N3 C13 1.355(7) . ?
N3 C10 1.455(7) . ?
N3 C9 1.472(7) . ?
N1 C15 1.357(7) . ?
N1 C16 1.387(7) . ?
N1 H1 0.8600 . ?
N13 C72 1.367(7) . ?
N13 C75 1.382(8) . ?
N13 H13 0.8600 . ?
N105 C5 1.355(7) . ?
N105 C6 1.483(7) . ?
N105 H105 0.8600 . ?
N108 C62 1.363(7) . ?
N108 C66 1.485(7) . ?
N108 H108 0.8600 . ?
N2 C18 1.365(7) . ?
N2 C15 1.392(8) . ?
N2 C14 1.445(7) . ?
N107 C43 1.347(8) . ?
N107 C44 1.480(7) . ?
N107 H107 0.8600 . ?
N14 C73 1.373(7) . ?
N14 C72 1.374(8) . ?
N14 C71 1.452(7) . ?
N11 C53 1.386(8) . ?
N11 C57 1.389(7) . ?
N11 C52 1.452(7) . ?
N5 C34 1.355(8) . ?
N5 C38 1.387(7) . ?
N5 H5 0.8600 . ?
N6 C34 1.379(8) . ?
N6 C35 1.387(7) . ?
N6 C33 1.444(8) . ?
C67 C68 1.516(8) . ?
C49 C48 1.512(8) . ?
C30 C29 1.519(8) . ?
C11 C10 1.520(8) . ?
C51 C52 1.536(8) . ?
C32 C33 1.534(8) . ?
C9 C6 1.547(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C28 C26 1.538(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C70 C71 1.530(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C41 C39 1.505(9) . ?
C41 C40 1.511(9) . ?
C41 C42 1.519(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C13 C14 1.539(8) . ?
C44 C45 1.522(8) . ?
C44 C46 1.526(8) . ?
C44 C47 1.530(8) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C74 C73 1.322(8) . ?
C74 C75 1.460(9) . ?
C74 C76 1.507(8) . ?
C66 C63 1.510(8) . ?
C66 C64 1.537(8) . ?
C66 C65 1.547(8) . ?
C38 C36 1.429(8) . ?
C16 C17 1.448(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C6 C7 1.514(8) . ?
C6 C8 1.523(9) . ?
C36 C35 1.328(8) . ?
C36 C37 1.503(8) . ?
C54 C55 1.460(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C2 C3 1.507(9) . ?
C2 C4 1.520(8) . ?
C2 C1 1.527(9) . ?
C73 H73 0.9300 . ?
C18 C17 1.333(8) . ?
C18 H18 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C26 C25 1.515(8) . ?
C26 C27 1.527(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C57 C55 1.323(8) . ?
C57 H57 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C55 C56 1.499(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C35 H35 0.9300 . ?
C58 C60 1.497(8) . ?
C58 C59 1.515(9) . ?
C58 C61 1.515(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C22 C20 1.501(9) . ?
C22 C21 1.517(8) . ?
C22 C23 1.521(9) . ?
C17 C19 1.505(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9600 . ?
C8 H8E 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C30 O15 C31 115.1(5) . . ?
C62 O49 C58 120.1(5) . . ?
C24 O18 C22 120.2(5) . . ?
C67 O4 C69 115.8(5) . . ?
C49 O8 C50 115.0(4) . . ?
C43 O14 C41 120.3(5) . . ?
C5 O25 C2 120.9(5) . . ?
C11 O22 C12 116.6(5) . . ?
C53 N12 C54 126.8(5) . . ?
C53 N12 H12 116.6 . . ?
C54 N12 H12 116.6 . . ?
C51 N10 C48 122.0(5) . . ?
C51 N10 C47 120.1(4) . . ?
C48 N10 C47 115.3(4) . . ?
C70 N15 C68 120.7(5) . . ?
C70 N15 C65 120.1(5) . . ?
C68 N15 C65 116.3(4) . . ?
C32 N7 C29 121.5(5) . . ?
C32 N7 C28 119.4(4) . . ?
C29 N7 C28 116.8(5) . . ?
C24 N106 C26 123.8(5) . . ?
C24 N106 H106 118.1 . . ?
C26 N106 H106 118.1 . . ?
C13 N3 C10 121.6(5) . . ?
C13 N3 C9 119.1(5) . . ?
C10 N3 C9 117.2(4) . . ?
C15 N1 C16 126.7(5) . . ?
C15 N1 H1 116.7 . . ?
C16 N1 H1 116.7 . . ?
C72 N13 C75 127.1(5) . . ?
C72 N13 H13 116.5 . . ?
C75 N13 H13 116.5 . . ?
C5 N105 C6 125.7(5) . . ?
C5 N105 H105 117.1 . . ?
C6 N105 H105 117.1 . . ?
C62 N108 C66 125.7(5) . . ?
C62 N108 H108 117.2 . . ?
C66 N108 H108 117.2 . . ?
C18 N2 C15 121.9(5) . . ?
C18 N2 C14 123.1(5) . . ?
C15 N2 C14 114.9(5) . . ?
C43 N107 C44 125.7(5) . . ?
C43 N107 H107 117.2 . . ?
C44 N107 H107 117.2 . . ?
C73 N14 C72 121.7(5) . . ?
C73 N14 C71 123.4(5) . . ?
C72 N14 C71 114.7(5) . . ?
C53 N11 C57 120.9(5) . . ?
C53 N11 C52 115.9(5) . . ?
C57 N11 C52 123.1(5) . . ?
C34 N5 C38 126.5(5) . . ?
C34 N5 H5 116.7 . . ?
C38 N5 H5 116.7 . . ?
C34 N6 C35 120.6(5) . . ?
C34 N6 C33 116.4(5) . . ?
C35 N6 C33 122.8(5) . . ?
O3 C67 O4 124.5(5) . . ?
O3 C67 C68 124.6(5) . . ?
O4 C67 C68 110.8(5) . . ?
O9 C49 O8 125.6(6) . . ?
O9 C49 C48 124.1(5) . . ?
O8 C49 C48 110.3(5) . . ?
O16 C30 O15 124.4(5) . . ?
O16 C30 C29 126.0(5) . . ?
O15 C30 C29 109.5(5) . . ?
O17 C24 O18 125.8(6) . . ?
O17 C24 N106 126.3(6) . . ?
O18 C24 N106 107.9(6) . . ?
O2 C62 O49 127.1(6) . . ?
O2 C62 N108 123.6(6) . . ?
O49 C62 N108 109.3(6) . . ?
O23 C11 O22 124.2(5) . . ?
O23 C11 C10 124.3(5) . . ?
O22 C11 C10 111.6(5) . . ?
O10 C51 N10 124.2(5) . . ?
O10 C51 C52 119.5(5) . . ?
N10 C51 C52 116.4(5) . . ?
O20 C32 N7 124.2(5) . . ?
O20 C32 C33 119.6(5) . . ?
N7 C32 C33 116.2(5) . . ?
N3 C9 C6 113.9(5) . . ?
N3 C9 H9A 108.8 . . ?
C6 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
C6 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N7 C28 C26 115.2(5) . . ?
N7 C28 H28A 108.5 . . ?
C26 C28 H28A 108.5 . . ?
N7 C28 H28B 108.5 . . ?
C26 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
O13 C43 N107 125.4(6) . . ?
O13 C43 O14 125.7(6) . . ?
N107 C43 O14 108.9(6) . . ?
O11 C53 N12 123.3(6) . . ?
O11 C53 N11 121.5(6) . . ?
N12 C53 N11 115.1(5) . . ?
O5 C70 N15 123.4(5) . . ?
O5 C70 C71 120.5(5) . . ?
N15 C70 C71 116.0(5) . . ?
N7 C29 C30 110.9(5) . . ?
N7 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
O14 C41 C39 102.5(5) . . ?
O14 C41 C40 111.9(5) . . ?
C39 C41 C40 109.9(5) . . ?
O14 C41 C42 109.3(5) . . ?
C39 C41 C42 111.0(5) . . ?
C40 C41 C42 111.8(6) . . ?
N10 C48 C49 112.1(4) . . ?
N10 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
N10 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
O28 C13 N3 124.4(5) . . ?
O28 C13 C14 119.6(5) . . ?
N3 C13 C14 116.0(5) . . ?
N107 C44 C45 105.6(5) . . ?
N107 C44 C46 109.6(5) . . ?
C45 C44 C46 110.8(5) . . ?
N107 C44 C47 112.1(4) . . ?
C45 C44 C47 111.9(5) . . ?
C46 C44 C47 106.9(5) . . ?
N3 C10 C11 111.3(5) . . ?
N3 C10 H10C 109.4 . . ?
C11 C10 H10C 109.4 . . ?
N3 C10 H10D 109.4 . . ?
C11 C10 H10D 109.4 . . ?
H10C C10 H10D 108.0 . . ?
C73 C74 C75 117.9(6) . . ?
C73 C74 C76 124.2(6) . . ?
C75 C74 C76 117.9(6) . . ?
O24 C5 O25 125.6(5) . . ?
O24 C5 N105 125.3(6) . . ?
O25 C5 N105 109.1(6) . . ?
N108 C66 C63 110.6(5) . . ?
N108 C66 C64 104.8(5) . . ?
C63 C66 C64 111.7(5) . . ?
N108 C66 C65 111.3(4) . . ?
C63 C66 C65 107.8(5) . . ?
C64 C66 C65 110.7(5) . . ?
O21 C38 N5 118.6(6) . . ?
O21 C38 C36 125.7(6) . . ?
N5 C38 C36 115.7(6) . . ?
O26 C16 N1 119.5(5) . . ?
O26 C16 C17 124.8(6) . . ?
N1 C16 C17 115.7(5) . . ?
N10 C47 C44 114.3(5) . . ?
N10 C47 H47A 108.7 . . ?
C44 C47 H47A 108.7 . . ?
N10 C47 H47B 108.7 . . ?
C44 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
N105 C6 C7 105.9(5) . . ?
N105 C6 C8 110.0(5) . . ?
C7 C6 C8 110.8(5) . . ?
N105 C6 C9 112.1(4) . . ?
C7 C6 C9 111.4(5) . . ?
C8 C6 C9 106.7(5) . . ?
C35 C36 C38 118.6(6) . . ?
C35 C36 C37 122.7(6) . . ?
C38 C36 C37 118.7(6) . . ?
O19 C34 N5 123.2(6) . . ?
O19 C34 N6 121.4(6) . . ?
N5 C34 N6 115.3(5) . . ?
O12 C54 N12 120.1(6) . . ?
O12 C54 C55 124.0(6) . . ?
N12 C54 C55 115.8(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N15 C68 C67 112.4(5) . . ?
N15 C68 H68A 109.1 . . ?
C67 C68 H68A 109.1 . . ?
N15 C68 H68B 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
O25 C2 C3 103.4(5) . . ?
O25 C2 C4 109.4(5) . . ?
C3 C2 C4 110.3(6) . . ?
O25 C2 C1 110.7(5) . . ?
C3 C2 C1 110.5(5) . . ?
C4 C2 C1 112.3(6) . . ?
C74 C73 N14 123.8(6) . . ?
C74 C73 H73 118.1 . . ?
N14 C73 H73 118.1 . . ?
C17 C18 N2 123.3(6) . . ?
C17 C18 H18 118.3 . . ?
N2 C18 H18 118.3 . . ?
O27 C15 N1 123.9(6) . . ?
O27 C15 N2 121.6(6) . . ?
N1 C15 N2 114.4(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N106 C26 C25 111.3(5) . . ?
N106 C26 C27 104.9(5) . . ?
C25 C26 C27 110.2(5) . . ?
N106 C26 C28 111.6(4) . . ?
C25 C26 C28 107.9(5) . . ?
C27 C26 C28 110.9(5) . . ?
N15 C65 C66 114.6(5) . . ?
N15 C65 H65A 108.6 . . ?
C66 C65 H65A 108.6 . . ?
N15 C65 H65B 108.6 . . ?
C66 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C55 C57 N11 123.3(6) . . ?
C55 C57 H57 118.4 . . ?
N11 C57 H57 118.4 . . ?
N2 C14 C13 110.9(5) . . ?
N2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C57 C55 C54 118.1(6) . . ?
C57 C55 C56 123.3(6) . . ?
C54 C55 C56 118.7(6) . . ?
O6 C72 N13 122.8(6) . . ?
O6 C72 N14 122.7(6) . . ?
N13 C72 N14 114.5(5) . . ?
N14 C71 C70 110.3(5) . . ?
N14 C71 H71A 109.6 . . ?
C70 C71 H71A 109.6 . . ?
N14 C71 H71B 109.6 . . ?
C70 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
O7 C75 N13 120.3(6) . . ?
O7 C75 C74 124.7(6) . . ?
N13 C75 C74 115.0(6) . . ?
O4 C69 H69A 109.5 . . ?
O4 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O4 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C64 H64A 109.5 . . ?
C66 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C66 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C35 N6 123.3(6) . . ?
C36 C35 H35 118.4 . . ?
N6 C35 H35 118.4 . . ?
O49 C58 C60 109.6(5) . . ?
O49 C58 C59 110.2(5) . . ?
C60 C58 C59 113.0(6) . . ?
O49 C58 C61 102.2(5) . . ?
C60 C58 C61 110.6(6) . . ?
C59 C58 C61 110.8(6) . . ?
C66 C63 H63A 109.5 . . ?
C66 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C66 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O18 C22 C20 111.3(5) . . ?
O18 C22 C21 108.7(5) . . ?
C20 C22 C21 112.9(6) . . ?
O18 C22 C23 102.3(5) . . ?
C20 C22 C23 110.1(6) . . ?
C21 C22 C23 111.0(6) . . ?
C18 C17 C16 118.0(6) . . ?
C18 C17 C19 124.2(6) . . ?
C16 C17 C19 117.8(5) . . ?
O15 C31 H31A 109.5 . . ?
O15 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O15 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N11 C52 C51 110.4(5) . . ?
N11 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
N11 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C6 C8 H8C 109.5 . . ?
C6 C8 H8D 109.5 . . ?
H8C C8 H8D 109.5 . . ?
C6 C8 H8E 109.5 . . ?
H8C C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C50 H50A 109.5 . . ?
O8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C33 C32 110.4(5) . . ?
N6 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
N6 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O22 C12 H12A 109.5 . . ?
O22 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O22 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C39 H39A 109.5 . . ?
C41 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C41 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 . . ?
C2 C4 H4C 109.5 . . ?
C2 C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C2 C4 H4E 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.118

# start Validation Reply Form
_vrf_RINTA01_tri_a               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Poor diffraction due to small sized crystal.
;
_vrf_PLAT020_tri_a               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.325 Report
RESPONSE: Poor diffraction due to small sized crystal.
;
_vrf_PLAT026_tri_a               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        25% Check 
RESPONSE: Poor diffraction due to small sized crystal.
;
# end Validation Reply Form
