# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2jyrdn
_database_code_depnum_ccdc_archive 'CCDC 2352292'
loop_
_audit_author_name
_audit_author_address
'YING Ying Wang'
;College of Chemistry, Beijing Normal University
China
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '7(C9 H14 N O2), 4.83(H2 O)'
_chemical_formula_sum            'C63 H107.65 N7 O18.82'
_chemical_formula_weight         1264.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.63740(10)
_cell_length_b                   16.5830(3)
_cell_length_c                   28.8082(4)
_cell_angle_alpha                101.7560(10)
_cell_angle_beta                 90.9180(10)
_cell_angle_gamma                90.584(2)
_cell_volume                     3103.66(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23104
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      76.1160
_cell_measurement_theta_min      3.8060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            40168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.541
_diffrn_reflns_theta_min         3.407
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  -6.00   0.50    2.27    --  -48.75 112.00 -77.00  108
  2  ω     34.00  68.00   0.50    2.27    --   48.75-112.00-170.00   68
  3  ω   -128.00 -94.00   0.50    9.08    -- -102.00-112.00-170.00   68
  4  ω   -167.00-136.00   0.50    9.08    -- -102.00-112.00-170.00   62
  5  ω   -108.00 -81.00   0.50    9.08    -- -102.00 112.00 -77.00   54
  6  ω     84.00 136.00   0.50    9.08    --  102.75 112.00 -77.00  104
  7  ω    -12.00  14.00   0.50    2.27    --  -48.75  19.00 -90.00   52
  8  ω    -11.00  25.00   0.50    2.27    --  -48.75  19.00   0.00   72
  9  ω   -121.00 -78.00   0.50    2.27    --  -48.75-125.00 -30.00   86
 10  ω    -92.00 -58.00   0.50    2.27    --  -48.75 125.00  30.00   68
 11  ω    -20.00  24.00   0.50    2.27    --  -48.75  19.00  60.00   88
 12  ω    -45.00 -13.00   0.50    2.27    --  -48.75 125.00  30.00   64
 13  ω     76.00 101.00   0.50    2.27    --   48.75 125.00 120.00   50
 14  ω    -22.00  53.00   0.50    2.27    --   48.75 -57.00-180.00  150
 15  ω     30.00 120.00   0.50    2.27    --   48.75  77.00 -60.00  180
 16  ω    -63.00 -31.00   0.50    9.08    -- -102.00  57.00 -90.00   64
 17  ω   -130.00-103.00   0.50    9.08    -- -102.00 -99.00  30.00   54
 18  ω   -173.00-147.00   0.50    9.08    -- -102.00 -99.00  30.00   52
 19  ω   -172.00-128.00   0.50    9.08    -- -102.00 -37.00 120.00   88
 20  ω   -167.00 -91.00   0.50    9.08    -- -102.00 -57.00 -90.00  152
 21  ω    -55.00 -30.00   0.50    9.08    -- -102.00  57.00-180.00   50
 22  ω     35.00 106.00   0.50    9.08    --  102.75 -77.00  60.00  142
 23  ω     42.00  68.00   0.50    9.08    --  102.75 -57.00-120.00   52
 24  ω     96.00 172.00   0.50    9.08    --  102.75  37.00-180.00  152
 25  ω     37.00  64.00   0.50    9.08    --  102.75-125.00 150.00   54
 26  ω    129.00 167.00   0.50    9.08    --  102.75  37.00-150.00   76
 27  ω     37.00 107.00   0.50    9.08    --  102.75 -77.00-180.00  140
 28  ω     34.00  61.00   0.50    9.08    --  102.75 -57.00 -30.00   54
 29  ω     34.00 111.00   0.50    9.08    --  102.75-125.00  60.00  154
 30  ω     82.00 109.00   0.50    9.08    --  102.75 -99.00-180.00   54
 31  ω     54.00  81.00   0.50    9.08    --  102.75 -99.00-180.00   54
 32  ω     80.00 116.00   0.50    9.08    --  102.75-125.00 150.00   72
 33  ω     32.00 110.00   0.50    9.08    --  102.75-125.00  30.00  156
 34  ω     32.00 100.00   0.50    9.08    --  102.75 -99.00  60.00  136
 35  ω     68.00 109.00   0.50    9.08    --  102.75 -99.00 -90.00   82
 36  ω    125.00 173.00   0.50    9.08    --  102.75  77.00  60.00   96
 37  ω     84.00 110.00   0.50    9.08    --  102.75  77.00  60.00   52
 38  ω     31.00  67.00   0.50    9.08    --  102.75 -57.00  90.00   72
 39  ω     34.00  65.00   0.50    9.08    --  102.75 -57.00-180.00   62
 40  ω     32.00  67.00   0.50    9.08    --  102.75 -57.00 -60.00   70
 41  ω     99.00 171.00   0.50    9.08    --  102.75  37.00  90.00  144
 42  ω     62.00 112.00   0.50    9.08    --  102.75-112.00-170.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0523381000
_diffrn_orient_matrix_UB_12      -0.0848362000
_diffrn_orient_matrix_UB_13      -0.0300709000
_diffrn_orient_matrix_UB_21      -0.0891935000
_diffrn_orient_matrix_UB_22      0.0257312000
_diffrn_orient_matrix_UB_23      -0.0444185000
_diffrn_orient_matrix_UB_31      0.2078504000
_diffrn_orient_matrix_UB_32      0.0338620000
_diffrn_orient_matrix_UB_33      -0.0103608000
_diffrn_oxdiff_digest_frames     
;
01294298c94f608cc37c37e2662e02d9d6000270f14
;
_diffrn_oxdiff_digest_hkl        
;
011d93d432373c87f6defb7cd641a20608872d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10576
_reflns_number_total             12532
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         12532
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+1.5049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O19-H19A = O19-H19B
 0.87 with sigma of 0.02
 O18-H18C = O18-H18D
 0.87 with sigma of 0.02
 O17-H17A = O17-H17B
 0.87 with sigma of 0.02
 O16-H16D = O16-H16C
 0.87 with sigma of 0.02
 O15-H15A = O15-H15B
 0.87 with sigma of 0.02
 H19A-H19B
 1.38 with sigma of 0.04
 H18C-H18D
 1.38 with sigma of 0.04
 H17A-H17B
 1.38 with sigma of 0.04
 H16D-H16C
 1.38 with sigma of 0.04
 H15A-H15B
 1.38 with sigma of 0.04
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C53-C55 \\sim C53A-C55A
 with sigma of 0.02
 C53-C59 \\sim C53A-C59A
 with sigma of 0.02
 C53-O13 \\sim C53A-O13A
 with sigma of 0.02
 C54-C58 \\sim C54A-C58A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C56-C61 \\sim C56A-C61A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C58-N7 \\sim C58A-N7A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C60-N7 \\sim C60A-N7A
 with sigma of 0.02
 N7-O14 \\sim N7A-O14A
 with sigma of 0.02
 C53-C56 \\sim C53A-C56A
 with sigma of 0.04
 C53-C58 \\sim C53A-C58A
 with sigma of 0.04
 C53-C60 \\sim C53A-C60A
 with sigma of 0.04
 C54-C55 \\sim C54A-C55A
 with sigma of 0.04
 C54-C57 \\sim C54A-C57A
 with sigma of 0.04
 C54-C59 \\sim C54A-C59A
 with sigma of 0.04
 C54-N7 \\sim C54A-N7A
 with sigma of 0.04
 C54-O13 \\sim C54A-O13A
 with sigma of 0.04
 C55-C57 \\sim C55A-C57A
 with sigma of 0.04
 C55-C59 \\sim C55A-C59A
 with sigma of 0.04
 C55-C61 \\sim C55A-C61A
 with sigma of 0.04
 C55-O13 \\sim C55A-O13A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C56-C60 \\sim C56A-C60A
 with sigma of 0.04
 C57-C61 \\sim C57A-C61A
 with sigma of 0.04
 C57-N7 \\sim C57A-N7A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-O14 \\sim C58A-O14A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-N7 \\sim C59A-N7A
 with sigma of 0.04
 C59-O13 \\sim C59A-O13A
 with sigma of 0.04
 C60-O14 \\sim C60A-O14A
 with sigma of 0.04
 C61-N7 \\sim C61A-N7A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C54A, N7A, C58A, C60A, O14A, C57A, C59A, C61A, C53A, C56A, C55A, O13A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(N7A)=Sof(C53A)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=
 Sof(H55D)=Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(O13A)=Sof(H13B)=Sof(C58A)=
 Sof(H58A)=Sof(C56A)=Sof(H56A)=Sof(C60A)=Sof(H60A)=Sof(C57A)=Sof(H57C)=
 Sof(H57D)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(O14A)=1-FVAR(1)
 Sof(C53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=
 Sof(H56)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(N7)=Sof(O13)=
 Sof(H13A)=Sof(O14)=Sof(O19)=Sof(H19A)=Sof(H19B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C13(H13), C15(H15), C17(H17), C22(H22), C24(H24),
 C26(H26), C31(H31), C34(H34), C39(H39), C41(H41), C43(H43), C47(H47), C49(H49),
  C51(H51), C56(H56), C58(H58), C60(H60), C65(H65), C58A(H58A), C56A(H56A),
 C60A(H60A)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,
 H10B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B),
 C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B),
  C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B),
 C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B),
  C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,
 H61B), C66(H66A,H66B), C54A(H54C,H54D), C55A(H55C,H55D), C59A(H59C,H59D),
 C57A(H57C,H57D), C61A(H61C,H61D)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4A), O6(H6A), O8(H8), O10(H10), O11(H11), O13(H13A), O13A(H13B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.5561(2) 0.70046(11) 0.59274(6) 0.0286(3) Uani 1 1 d . . . . .
H1A H 0.5811 0.7466 0.6201 0.034 Uiso 1 1 calc R . . . .
H1B H 0.4543 0.6630 0.6020 0.034 Uiso 1 1 calc R . . . .
C2 C 0.7512(2) 0.65405(10) 0.57997(5) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.7120(3) 0.58228(10) 0.53802(6) 0.0288(3) Uani 1 1 d . . . . .
H3A H 0.6123 0.5434 0.5468 0.035 Uiso 1 1 calc R . . . .
H3B H 0.8385 0.5522 0.5295 0.035 Uiso 1 1 calc R . . . .
C4 C 0.6317(2) 0.61589(11) 0.49568(6) 0.0303(4) Uani 1 1 d . . . . .
H4 H 0.6085 0.5697 0.4678 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4356(2) 0.66247(12) 0.50810(6) 0.0344(4) Uani 1 1 d . . . . .
H5A H 0.3316 0.6248 0.5164 0.041 Uiso 1 1 calc R . . . .
H5B H 0.3855 0.6839 0.4805 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4757(2) 0.73411(11) 0.55033(6) 0.0305(4) Uani 1 1 d . . . . .
H6 H 0.3480 0.7645 0.5590 0.037 Uiso 1 1 calc R . . . .
C7 C 0.6332(3) 0.79224(11) 0.53606(7) 0.0329(4) Uani 1 1 d . . . . .
H7A H 0.6595 0.8394 0.5627 0.039 Uiso 1 1 calc R . . . .
H7B H 0.5822 0.8139 0.5086 0.039 Uiso 1 1 calc R . . . .
C8 C 0.9095(2) 0.71212(10) 0.56567(6) 0.0268(3) Uani 1 1 d . . . . .
H8A H 0.9387 0.7585 0.5926 0.032 Uiso 1 1 calc R . . . .
H8B H 1.0361 0.6821 0.5572 0.032 Uiso 1 1 calc R . . . .
C9 C 0.8287(2) 0.74516(10) 0.52304(6) 0.0290(3) Uani 1 1 d . . . . .
H9 H 0.9316 0.7821 0.5128 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5408(2) 0.37394(10) 0.74290(6) 0.0264(3) Uani 1 1 d . . . . .
H10A H 0.5543 0.4166 0.7724 0.032 Uiso 1 1 calc R . . . .
H10B H 0.5019 0.3213 0.7517 0.032 Uiso 1 1 calc R . . . .
C11 C 0.7418(2) 0.36430(10) 0.71740(6) 0.0247(3) Uani 1 1 d . . . . .
C12 C 0.7224(3) 0.29820(11) 0.67201(6) 0.0304(3) Uani 1 1 d . . . . .
H12A H 0.6857 0.2446 0.6799 0.036 Uiso 1 1 calc R . . . .
H12B H 0.8529 0.2921 0.6556 0.036 Uiso 1 1 calc R . . . .
C13 C 0.5585(3) 0.32328(11) 0.63927(6) 0.0317(4) Uani 1 1 d . . . . .
H13 H 0.5452 0.2802 0.6095 0.038 Uiso 1 1 calc R . . . .
C14 C 0.3558(3) 0.33251(11) 0.66497(6) 0.0322(4) Uani 1 1 d . . . . .
H14A H 0.2501 0.3485 0.6441 0.039 Uiso 1 1 calc R . . . .
H14B H 0.3152 0.2793 0.6728 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3780(2) 0.39874(10) 0.71058(6) 0.0263(3) Uani 1 1 d . . . . .
H15 H 0.2467 0.4065 0.7274 0.032 Uiso 1 1 calc R . . . .
C16 C 0.7978(2) 0.44719(10) 0.70547(6) 0.0258(3) Uani 1 1 d . . . . .
H16A H 0.9299 0.4433 0.6897 0.031 Uiso 1 1 calc R . . . .
H16B H 0.8094 0.4898 0.7350 0.031 Uiso 1 1 calc R . . . .
C17 C 0.6364(2) 0.47167(10) 0.67265(6) 0.0253(3) Uani 1 1 d . . . . .
H17 H 0.6711 0.5264 0.6651 0.030 Uiso 1 1 calc R . . . .
C18 C 0.6176(3) 0.40605(11) 0.62699(6) 0.0308(4) Uani 1 1 d . . . . .
H18A H 0.7476 0.4009 0.6103 0.037 Uiso 1 1 calc R . . . .
H18B H 0.5138 0.4223 0.6057 0.037 Uiso 1 1 calc R . . . .
C19 C 0.0506(2) 0.73123(9) 0.72545(5) 0.0230(3) Uani 1 1 d . . . . .
C20 C 0.0861(2) 0.80147(10) 0.76794(6) 0.0265(3) Uani 1 1 d . . . . .
H20A H -0.0392 0.8120 0.7863 0.032 Uiso 1 1 calc R . . . .
H20B H 0.1238 0.8523 0.7570 0.032 Uiso 1 1 calc R . . . .
C21 C 0.2445(2) 0.71494(10) 0.69689(6) 0.0243(3) Uani 1 1 d . . . . .
H21A H 0.2210 0.6695 0.6691 0.029 Uiso 1 1 calc R . . . .
H21B H 0.2842 0.7648 0.6852 0.029 Uiso 1 1 calc R . . . .
C22 C 0.4133(2) 0.69200(10) 0.72839(6) 0.0250(3) Uani 1 1 d . . . . .
H22 H 0.5395 0.6799 0.7099 0.030 Uiso 1 1 calc R . . . .
C23 C 0.4510(2) 0.76236(10) 0.77110(6) 0.0293(3) Uani 1 1 d . . . . .
H23A H 0.4929 0.8128 0.7602 0.035 Uiso 1 1 calc R . . . .
H23B H 0.5605 0.7476 0.7914 0.035 Uiso 1 1 calc R . . . .
C24 C 0.2560(2) 0.77850(11) 0.79966(6) 0.0288(3) Uani 1 1 d . . . . .
H24 H 0.2796 0.8246 0.8276 0.035 Uiso 1 1 calc R . . . .
C25 C 0.1950(3) 0.69990(11) 0.81685(6) 0.0289(3) Uani 1 1 d . . . . .
H25A H 0.3030 0.6850 0.8375 0.035 Uiso 1 1 calc R . . . .
H25B H 0.0703 0.7096 0.8354 0.035 Uiso 1 1 calc R . . . .
C26 C 0.1598(2) 0.62946(10) 0.77366(6) 0.0253(3) Uani 1 1 d . . . . .
H26 H 0.1237 0.5774 0.7842 0.030 Uiso 1 1 calc R . . . .
C27 C -0.0074(2) 0.65202(10) 0.74177(6) 0.0242(3) Uani 1 1 d . . . . .
H27A H -0.1349 0.6601 0.7594 0.029 Uiso 1 1 calc R . . . .
H27B H -0.0286 0.6067 0.7138 0.029 Uiso 1 1 calc R . . . .
C28 C 0.1439(2) 0.02595(10) 0.64432(6) 0.0273(3) Uani 1 1 d . . . . .
C29 C 0.3242(3) 0.08420(11) 0.64667(6) 0.0303(3) Uani 1 1 d . . . . .
H29A H 0.4456 0.0585 0.6574 0.036 Uiso 1 1 calc R . . . .
H29B H 0.2989 0.1359 0.6698 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1861(3) -0.05449(11) 0.60913(6) 0.0309(4) Uani 1 1 d . . . . .
H30A H 0.0698 -0.0929 0.6074 0.037 Uiso 1 1 calc R . . . .
H30B H 0.3062 -0.0811 0.6198 0.037 Uiso 1 1 calc R . . . .
C31 C 0.3597(3) 0.10338(11) 0.59761(6) 0.0321(4) Uani 1 1 d . . . . .
H31 H 0.4772 0.1422 0.5994 0.039 Uiso 1 1 calc R . . . .
C32 C 0.1716(3) 0.14274(11) 0.58069(6) 0.0337(4) Uani 1 1 d . . . . .
H32A H 0.1423 0.1948 0.6031 0.040 Uiso 1 1 calc R . . . .
H32B H 0.1950 0.1556 0.5491 0.040 Uiso 1 1 calc R . . . .
C33 C 0.4023(3) 0.02438(12) 0.56194(6) 0.0333(4) Uani 1 1 d . . . . .
H33A H 0.5257 -0.0013 0.5717 0.040 Uiso 1 1 calc R . . . .
H33B H 0.4243 0.0370 0.5303 0.040 Uiso 1 1 calc R . . . .
C34 C 0.2231(2) -0.03489(11) 0.55968(6) 0.0296(3) Uani 1 1 d . . . . .
H34 H 0.2484 -0.0869 0.5361 0.036 Uiso 1 1 calc R . . . .
C35 C 0.4934(2) 0.02443(10) 0.78159(6) 0.0276(3) Uani 1 1 d . . . . .
C36 C 0.6612(3) -0.00548(11) 0.81091(6) 0.0323(4) Uani 1 1 d . . . . .
H36A H 0.7856 -0.0144 0.7922 0.039 Uiso 1 1 calc R . . . .
H36B H 0.6204 -0.0585 0.8189 0.039 Uiso 1 1 calc R . . . .
C37 C 0.3012(2) 0.03708(10) 0.81101(6) 0.0288(3) Uani 1 1 d . . . . .
H37A H 0.2596 -0.0154 0.8195 0.035 Uiso 1 1 calc R . . . .
H37B H 0.1906 0.0551 0.7922 0.035 Uiso 1 1 calc R . . . .
C38 C 0.5602(2) 0.10613(10) 0.76914(6) 0.0278(3) Uani 1 1 d . . . . .
H38A H 0.4537 0.1258 0.7499 0.033 Uiso 1 1 calc R . . . .
H38B H 0.6843 0.0979 0.7502 0.033 Uiso 1 1 calc R . . . .
C39 C 0.6000(2) 0.17044(10) 0.81492(6) 0.0278(3) Uani 1 1 d . . . . .
H39 H 0.6393 0.2245 0.8072 0.033 Uiso 1 1 calc R . . . .
C40 C 0.7658(3) 0.14138(11) 0.84486(6) 0.0305(4) Uani 1 1 d . . . . .
H40A H 0.7890 0.1828 0.8745 0.037 Uiso 1 1 calc R . . . .
H40B H 0.8931 0.1348 0.8271 0.037 Uiso 1 1 calc R . . . .
C41 C 0.3429(3) 0.10288(10) 0.85636(6) 0.0291(3) Uani 1 1 d . . . . .
H41 H 0.2174 0.1136 0.8752 0.035 Uiso 1 1 calc R . . . .
C42 C 0.5096(3) 0.07341(11) 0.88600(6) 0.0328(4) Uani 1 1 d . . . . .
H42A H 0.4667 0.0216 0.8952 0.039 Uiso 1 1 calc R . . . .
H42B H 0.5363 0.1153 0.9153 0.039 Uiso 1 1 calc R . . . .
C43 C 0.7018(3) 0.05903(11) 0.85666(6) 0.0324(4) Uani 1 1 d . . . . .
H43 H 0.8109 0.0393 0.8757 0.039 Uiso 1 1 calc R . . . .
C44 C 0.0509(2) 0.43494(10) 0.86806(6) 0.0264(3) Uani 1 1 d . . . . .
C45 C 0.0769(3) 0.50513(11) 0.91114(6) 0.0303(3) Uani 1 1 d . . . . .
H45A H -0.0533 0.5161 0.9273 0.036 Uiso 1 1 calc R . . . .
H45B H 0.1212 0.5559 0.9009 0.036 Uiso 1 1 calc R . . . .
C46 C 0.2519(2) 0.41878(10) 0.84285(6) 0.0265(3) Uani 1 1 d . . . . .
H46A H 0.2349 0.3737 0.8146 0.032 Uiso 1 1 calc R . . . .
H46B H 0.2974 0.4689 0.8321 0.032 Uiso 1 1 calc R . . . .
C47 C 0.4092(2) 0.39510(10) 0.87683(6) 0.0257(3) Uani 1 1 d . . . . .
H47 H 0.5403 0.3828 0.8604 0.031 Uiso 1 1 calc R . . . .
C48 C 0.4376(2) 0.46480(10) 0.92035(6) 0.0295(3) Uani 1 1 d . . . . .
H48A H 0.4862 0.5153 0.9105 0.035 Uiso 1 1 calc R . . . .
H48B H 0.5394 0.4491 0.9423 0.035 Uiso 1 1 calc R . . . .
C49 C 0.2352(3) 0.48138(10) 0.94555(6) 0.0295(3) Uani 1 1 d . . . . .
H49 H 0.2525 0.5274 0.9738 0.035 Uiso 1 1 calc R . . . .
C50 C 0.1663(2) 0.40288(11) 0.96163(6) 0.0294(3) Uani 1 1 d . . . . .
H50A H 0.0371 0.4127 0.9784 0.035 Uiso 1 1 calc R . . . .
H50B H 0.2680 0.3875 0.9837 0.035 Uiso 1 1 calc R . . . .
C51 C 0.1398(2) 0.33305(10) 0.91779(6) 0.0267(3) Uani 1 1 d . . . . .
H51 H 0.0981 0.2809 0.9276 0.032 Uiso 1 1 calc R . . . .
C52 C -0.0180(2) 0.35666(10) 0.88383(6) 0.0273(3) Uani 1 1 d . . . . .
H52A H -0.0362 0.3113 0.8558 0.033 Uiso 1 1 calc R . . . .
H52B H -0.1490 0.3661 0.8999 0.033 Uiso 1 1 calc R . . . .
C53 C 0.6950(4) 0.75674(16) 0.94155(11) 0.0280(5) Uani 0.826(3) 1 d D . P A 1
C54 C 0.6716(5) 0.80492(19) 0.90193(12) 0.0374(6) Uani 0.826(3) 1 d D . P A 1
H54A H 0.5323 0.8255 0.9013 0.045 Uiso 0.826(3) 1 calc R . P A 1
H54B H 0.6973 0.7684 0.8709 0.045 Uiso 0.826(3) 1 calc R . P A 1
C55 C 0.6592(5) 0.81154(19) 0.98954(12) 0.0344(6) Uani 0.826(3) 1 d D . P A 1
H55A H 0.6759 0.7794 1.0147 0.041 Uiso 0.826(3) 1 calc R . P A 1
H55B H 0.5198 0.8325 0.9907 0.041 Uiso 0.826(3) 1 calc R . P A 1
C56 C 0.8105(4) 0.88457(17) 0.99809(10) 0.0407(6) Uani 0.826(3) 1 d D . P A 1
H56 H 0.7869 0.9210 1.0297 0.049 Uiso 0.826(3) 1 calc R . P A 1
C57 C 0.7839(5) 0.93398(16) 0.95854(11) 0.0459(7) Uani 0.826(3) 1 d D . P A 1
H57A H 0.6458 0.9560 0.9591 0.055 Uiso 0.826(3) 1 calc R . P A 1
H57B H 0.8805 0.9810 0.9638 0.055 Uiso 0.826(3) 1 calc R . P A 1
C58 C 0.8212(5) 0.87741(18) 0.91050(11) 0.0443(7) Uani 0.826(3) 1 d D . P A 1
H58 H 0.8074 0.9091 0.8846 0.053 Uiso 0.826(3) 1 calc R . P A 1
C59 C 0.9117(4) 0.72485(15) 0.93955(11) 0.0303(5) Uani 0.826(3) 1 d D . P A 1
H59A H 0.9319 0.6913 0.9640 0.036 Uiso 0.826(3) 1 calc R . P A 1
H59B H 0.9346 0.6893 0.9081 0.036 Uiso 0.826(3) 1 calc R . P A 1
C60 C 1.0621(4) 0.79654(16) 0.94810(10) 0.0367(6) Uani 0.826(3) 1 d D . P A 1
H60 H 1.2032 0.7757 0.9464 0.044 Uiso 0.826(3) 1 calc R . P A 1
C61 C 1.0258(4) 0.85098(18) 0.99656(10) 0.0407(6) Uani 0.826(3) 1 d D . P A 1
H61A H 1.1243 0.8973 1.0026 0.049 Uiso 0.826(3) 1 calc R . P A 1
H61B H 1.0445 0.8186 1.0216 0.049 Uiso 0.826(3) 1 calc R . P A 1
C65 C -0.0065(3) 0.08304(10) 0.57785(6) 0.0284(3) Uani 1 1 d . . . . .
H65 H -0.1293 0.1075 0.5660 0.034 Uiso 1 1 calc R . . . .
C66 C -0.0453(2) 0.06457(11) 0.62716(6) 0.0294(3) Uani 1 1 d . . . . .
H66A H -0.0773 0.1161 0.6497 0.035 Uiso 1 1 calc R . . . .
H66B H -0.1616 0.0261 0.6254 0.035 Uiso 1 1 calc R . . . .
H17A H 0.825(3) 0.8620(11) 0.6894(8) 0.044 Uiso 1 1 d DR . . . .
H15A H 0.747(3) 0.5536(12) 0.8450(8) 0.044 Uiso 1 1 d DR . . . .
H16C H 0.197(3) 0.5178(14) 0.6215(6) 0.044 Uiso 1 1 d DR . . . .
H18C H 0.120(3) 0.1962(14) 0.7704(6) 0.044 Uiso 1 1 d DR . . . .
H17B H 0.689(3) 0.9247(13) 0.7004(8) 0.044 Uiso 1 1 d DR . . . .
H15B H 0.602(3) 0.5937(14) 0.8227(7) 0.044 Uiso 1 1 d DR . . . .
H16D H 0.107(3) 0.4697(11) 0.5827(8) 0.044 Uiso 1 1 d DR . . . .
H18D H 0.058(3) 0.1373(10) 0.7319(8) 0.044 Uiso 1 1 d DR . . . .
N1 N 0.7844(2) 0.67394(9) 0.48438(5) 0.0301(3) Uani 1 1 d . . . . .
N2 N 0.44066(19) 0.47551(8) 0.69643(5) 0.0233(3) Uani 1 1 d . . . . .
N3 N 0.34839(18) 0.61903(8) 0.74673(5) 0.0232(3) Uani 1 1 d . . . . .
N4 N 0.0419(2) 0.00550(9) 0.54544(5) 0.0271(3) Uani 1 1 d . . . . .
N5 N 0.4110(2) 0.17864(8) 0.84158(5) 0.0269(3) Uani 1 1 d . . . . .
N6 N 0.33464(19) 0.32206(8) 0.89345(5) 0.0247(3) Uani 1 1 d . . . . .
N7 N 1.0272(4) 0.84733(14) 0.91227(8) 0.0410(5) Uani 0.826(3) 1 d D . P A 1
O1 O 0.92831(19) 0.64516(9) 0.45627(5) 0.0405(3) Uani 1 1 d . . . . .
O2 O 0.81892(18) 0.62447(7) 0.62054(4) 0.0311(3) Uani 1 1 d . . . . .
H2 H 0.9136 0.5915 0.6129 0.047 Uiso 1 1 calc GR . . . .
O3 O 0.30051(16) 0.51859(7) 0.68204(4) 0.0272(2) Uani 1 1 d . . . . .
O4 O 0.89730(17) 0.34515(7) 0.74851(4) 0.0311(3) Uani 1 1 d . . . . .
H4A H 0.9176 0.2942 0.7424 0.047 Uiso 1 1 calc GR . . . .
O5 O 0.48737(16) 0.57491(7) 0.76039(4) 0.0272(2) Uani 1 1 d . . . . .
O6 O -0.10888(16) 0.75409(7) 0.69667(4) 0.0273(2) Uani 1 1 d . . . . .
H6A H -0.1304 0.7159 0.6730 0.041 Uiso 1 1 calc GR . . . .
O7 O -0.10648(17) -0.04102(8) 0.52596(4) 0.0324(3) Uani 1 1 d . . . . .
O8 O 0.11427(18) 0.01246(8) 0.69150(4) 0.0325(3) Uani 1 1 d . . . . .
H8 H 0.0137 -0.0187 0.6915 0.049 Uiso 1 1 calc GR . . . .
O9 O 0.27325(17) 0.22399(7) 0.82789(4) 0.0287(2) Uani 1 1 d . . . . .
O10 O 0.45852(17) -0.03721(7) 0.73937(4) 0.0304(3) Uani 1 1 d . . . . .
H10 H 0.3573 -0.0246 0.7246 0.046 Uiso 1 1 calc GR . . . .
O11 O -0.09728(18) 0.45788(8) 0.83652(4) 0.0329(3) Uani 1 1 d . . . . .
H11 H -0.0980 0.4236 0.8106 0.049 Uiso 1 1 calc GR . . . .
O12 O 0.46440(17) 0.27397(7) 0.90665(4) 0.0289(2) Uani 1 1 d . . . . .
O13 O 0.5557(3) 0.68893(13) 0.93530(10) 0.0319(5) Uani 0.826(3) 1 d D . P A 1
H13A H 0.5795 0.6559 0.9098 0.048 Uiso 0.826(3) 1 calc GR . P A 1
O14 O 1.1743(3) 0.89613(12) 0.90514(7) 0.0544(6) Uani 0.826(3) 1 d D . P A 1
O15 O 0.6727(2) 0.59791(9) 0.84890(5) 0.0432(3) Uani 1 1 d D . . . .
O16 O 0.1330(2) 0.52045(9) 0.59507(5) 0.0423(3) Uani 1 1 d D . . . .
O17 O 0.79274(19) 0.90901(8) 0.68399(5) 0.0348(3) Uani 1 1 d D . . . .
O19 O 0.7136(2) 0.32046(11) 0.98827(6) 0.0360(4) Uani 0.826(3) 1 d D . P A 1
O18 O 0.0443(2) 0.18899(9) 0.74487(5) 0.0415(3) Uani 1 1 d D . . . .
H19A H 0.634(4) 0.3177(19) 1.0095(8) 0.055(9) Uiso 0.826(3) 1 d D . P A 1
H19B H 0.650(4) 0.3029(18) 0.9633(7) 0.050(8) Uiso 0.826(3) 1 d D . P A 1
N7A N 0.958(3) 0.8681(13) 1.0026(6) 0.089(3) Uani 0.174(3) 1 d D U P A 2
C53A C 0.685(4) 0.7642(15) 0.9443(10) 0.093(4) Uani 0.174(3) 1 d D U P A 2
C54A C 0.905(4) 0.7413(14) 0.9457(11) 0.092(4) Uani 0.174(3) 1 d D U P A 2
H54C H 0.9442 0.7082 0.9146 0.111 Uiso 0.174(3) 1 calc R . P A 2
H54D H 0.9287 0.7081 0.9702 0.111 Uiso 0.174(3) 1 calc R . P A 2
C55A C 0.642(5) 0.8132(16) 0.9059(10) 0.094(4) Uani 0.174(3) 1 d D U P A 2
H55C H 0.6803 0.7809 0.8745 0.113 Uiso 0.174(3) 1 calc R . P A 2
H55D H 0.4974 0.8260 0.9048 0.113 Uiso 0.174(3) 1 calc R . P A 2
C59A C 0.629(4) 0.8153(17) 0.9925(10) 0.093(4) Uani 0.174(3) 1 d D U P A 2
H59C H 0.4839 0.8280 0.9925 0.112 Uiso 0.174(3) 1 calc R . P A 2
H59D H 0.6550 0.7831 1.0174 0.112 Uiso 0.174(3) 1 calc R . P A 2
O13A O 0.531(4) 0.7017(14) 0.9326(10) 0.097(4) Uani 0.174(3) 1 d D U P A 2
H13B H 0.4281 0.7218 0.9224 0.145 Uiso 0.174(3) 1 calc GR . P A 2
C58A C 1.033(3) 0.8213(14) 0.9575(7) 0.090(3) Uani 0.174(3) 1 d D U P A 2
H58A H 1.1798 0.8098 0.9596 0.108 Uiso 0.174(3) 1 calc R . P A 2
C56A C 0.767(4) 0.8920(15) 0.9181(8) 0.092(4) Uani 0.174(3) 1 d D U P A 2
H56A H 0.7433 0.9248 0.8931 0.110 Uiso 0.174(3) 1 calc R . P A 2
C60A C 0.752(3) 0.8954(15) 1.0040(8) 0.091(3) Uani 0.174(3) 1 d D U P A 2
H60A H 0.7188 0.9279 1.0361 0.109 Uiso 0.174(3) 1 calc R . P A 2
C57A C 0.988(3) 0.8751(16) 0.9207(8) 0.091(4) Uani 0.174(3) 1 d D U P A 2
H57C H 1.0634 0.9279 0.9296 0.109 Uiso 0.174(3) 1 calc R . P A 2
H57D H 1.0332 0.8465 0.8891 0.109 Uiso 0.174(3) 1 calc R . P A 2
C61A C 0.697(4) 0.9423(14) 0.9658(7) 0.091(4) Uani 0.174(3) 1 d D U P A 2
H61C H 0.7649 0.9971 0.9726 0.109 Uiso 0.174(3) 1 calc R . P A 2
H61D H 0.5500 0.9504 0.9648 0.109 Uiso 0.174(3) 1 calc R . P A 2
O14A O 1.0464(18) 0.8443(8) 1.0382(4) 0.080(3) Uani 0.174(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.525(2) . ?
C1 C6 1.533(2) . ?
C2 C3 1.531(2) . ?
C2 C8 1.535(2) . ?
C2 O2 1.4246(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.530(2) . ?
C4 N1 1.476(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.535(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.532(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.533(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.535(2) . ?
C9 H9 1.0000 . ?
C9 N1 1.473(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(2) . ?
C10 C15 1.528(2) . ?
C11 C12 1.528(2) . ?
C11 C16 1.527(2) . ?
C11 O4 1.4358(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.544(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.540(3) . ?
C13 C18 1.534(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(2) . ?
C15 H15 1.0000 . ?
C15 N2 1.472(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.530(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.529(2) . ?
C17 N2 1.474(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(2) . ?
C19 C21 1.535(2) . ?
C19 C27 1.530(2) . ?
C19 O6 1.4352(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C24 1.539(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.529(2) . ?
C22 N3 1.479(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.541(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.538(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.536(2) . ?
C26 H26 1.0000 . ?
C26 C27 1.527(2) . ?
C26 N3 1.4762(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.522(2) . ?
C28 C30 1.534(2) . ?
C28 C66 1.535(2) . ?
C28 O8 1.4377(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C31 1.532(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C34 1.547(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.533(3) . ?
C31 C33 1.523(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C65 1.524(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.528(2) . ?
C34 H34 1.0000 . ?
C34 N4 1.475(2) . ?
C35 C36 1.534(2) . ?
C35 C37 1.535(2) . ?
C35 C38 1.534(2) . ?
C35 O10 1.4342(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C43 1.537(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C41 1.541(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.535(2) . ?
C39 H39 1.0000 . ?
C39 C40 1.529(2) . ?
C39 N5 1.475(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C43 1.531(2) . ?
C41 H41 1.0000 . ?
C41 C42 1.531(2) . ?
C41 N5 1.475(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.535(3) . ?
C43 H43 1.0000 . ?
C44 C45 1.525(2) . ?
C44 C46 1.529(2) . ?
C44 C52 1.528(2) . ?
C44 O11 1.4344(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C49 1.541(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.528(2) . ?
C47 H47 1.0000 . ?
C47 C48 1.530(2) . ?
C47 N6 1.474(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.538(2) . ?
C49 H49 1.0000 . ?
C49 C50 1.536(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.536(2) . ?
C51 H51 1.0000 . ?
C51 C52 1.529(2) . ?
C51 N6 1.476(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.528(3) . ?
C53 C55 1.516(3) . ?
C53 C59 1.535(3) . ?
C53 O13 1.429(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C58 1.529(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.544(4) . ?
C56 H56 1.0000 . ?
C56 C57 1.542(4) . ?
C56 C61 1.537(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.531(4) . ?
C58 H58 1.0000 . ?
C58 N7 1.464(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.523(3) . ?
C60 H60 1.0000 . ?
C60 C61 1.525(4) . ?
C60 N7 1.476(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C65 H65 1.0000 . ?
C65 C66 1.538(2) . ?
C65 N4 1.469(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N1 O1 1.2932(18) . ?
N2 O3 1.2920(16) . ?
N3 O5 1.2886(16) . ?
N4 O7 1.2925(18) . ?
N5 O9 1.2963(17) . ?
N6 O12 1.2843(17) . ?
N7 O14 1.307(3) . ?
O2 H2 0.8400 . ?
O4 H4A 0.8400 . ?
O6 H6A 0.8400 . ?
O8 H8 0.8400 . ?
O10 H10 0.8400 . ?
O11 H11 0.8400 . ?
O13 H13A 0.8400 . ?
O15 H15A 0.879(16) . ?
O15 H15B 0.870(16) . ?
O16 H16C 0.876(16) . ?
O16 H16D 0.860(16) . ?
O17 H17A 0.855(16) . ?
O17 H17B 0.856(16) . ?
O19 H19A 0.820(18) . ?
O19 H19B 0.827(17) . ?
O18 H18C 0.873(16) . ?
O18 H18D 0.869(16) . ?
N7A C58A 1.470(17) . ?
N7A C60A 1.444(16) . ?
N7A O14A 1.304(15) . ?
C53A C54A 1.518(18) . ?
C53A C55A 1.526(19) . ?
C53A C59A 1.525(18) . ?
C53A O13A 1.433(16) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C58A 1.541(18) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.516(18) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C60A 1.524(18) . ?
O13A H13B 0.8400 . ?
C58A H58A 1.0000 . ?
C58A C57A 1.546(17) . ?
C56A H56A 1.0000 . ?
C56A C57A 1.495(18) . ?
C56A C61A 1.536(18) . ?
C60A H60A 1.0000 . ?
C60A C61A 1.511(17) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?

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
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C2 C1 C6 110.27(13) . . ?
C6 C1 H1A 109.6 . . ?
C6 C1 H1B 109.6 . . ?
C1 C2 C3 109.58(13) . . ?
C1 C2 C8 109.70(13) . . ?
C3 C2 C8 108.64(13) . . ?
O2 C2 C1 107.82(13) . . ?
O2 C2 C3 110.55(13) . . ?
O2 C2 C8 110.55(13) . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.19(14) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4 110.0 . . ?
C5 C4 C3 110.70(14) . . ?
C5 C4 H4 110.0 . . ?
N1 C4 C3 107.67(13) . . ?
N1 C4 H4 110.0 . . ?
N1 C4 C5 108.55(14) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C4 C5 C6 109.05(13) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C1 C6 C5 109.54(14) . . ?
C1 C6 H6 109.7 . . ?
C5 C6 H6 109.7 . . ?
C7 C6 C1 109.54(14) . . ?
C7 C6 C5 108.60(14) . . ?
C7 C6 H6 109.7 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C6 C7 C9 109.30(14) . . ?
H7A C7 H7B 108.3 . . ?
C9 C7 H7A 109.8 . . ?
C9 C7 H7B 109.8 . . ?
C2 C8 H8A 109.8 . . ?
C2 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C2 109.17(13) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C7 C9 C8 110.03(13) . . ?
C7 C9 H9 110.1 . . ?
C8 C9 H9 110.1 . . ?
N1 C9 C7 108.75(14) . . ?
N1 C9 C8 107.70(13) . . ?
N1 C9 H9 110.1 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C11 C10 C15 109.85(13) . . ?
C15 C10 H10A 109.7 . . ?
C15 C10 H10B 109.7 . . ?
C10 C11 C12 109.99(13) . . ?
C16 C11 C10 107.89(13) . . ?
C16 C11 C12 110.12(13) . . ?
O4 C11 C10 110.00(13) . . ?
O4 C11 C12 111.57(13) . . ?
O4 C11 C16 107.17(12) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C11 C12 C13 109.35(13) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C12 C13 H13 109.6 . . ?
C14 C13 C12 109.54(14) . . ?
C14 C13 H13 109.6 . . ?
C18 C13 C12 109.37(14) . . ?
C18 C13 H13 109.6 . . ?
C18 C13 C14 108.99(14) . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 C13 109.20(13) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C10 C15 C14 109.84(13) . . ?
C10 C15 H15 110.2 . . ?
C14 C15 H15 110.2 . . ?
N2 C15 C10 109.23(12) . . ?
N2 C15 C14 106.98(13) . . ?
N2 C15 H15 110.2 . . ?
C11 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
C11 C16 C17 109.80(13) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C16 C17 H17 110.2 . . ?
C18 C17 C16 109.98(13) . . ?
C18 C17 H17 110.2 . . ?
N2 C17 C16 108.73(12) . . ?
N2 C17 H17 110.2 . . ?
N2 C17 C18 107.54(13) . . ?
C13 C18 H18A 109.8 . . ?
C13 C18 H18B 109.8 . . ?
C17 C18 C13 109.28(13) . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C21 109.84(13) . . ?
C20 C19 C27 110.50(13) . . ?
C27 C19 C21 107.86(12) . . ?
O6 C19 C20 108.28(12) . . ?
O6 C19 C21 110.44(12) . . ?
O6 C19 C27 109.92(12) . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C19 C20 C24 109.47(13) . . ?
H20A C20 H20B 108.2 . . ?
C24 C20 H20A 109.8 . . ?
C24 C20 H20B 109.8 . . ?
C19 C21 H21A 109.7 . . ?
C19 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C19 109.62(12) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C21 C22 H22 110.2 . . ?
C23 C22 C21 109.86(13) . . ?
C23 C22 H22 110.2 . . ?
N3 C22 C21 108.84(12) . . ?
N3 C22 H22 110.2 . . ?
N3 C22 C23 107.43(13) . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C22 C23 C24 109.20(13) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C20 C24 C23 109.70(13) . . ?
C20 C24 H24 109.6 . . ?
C23 C24 H24 109.6 . . ?
C25 C24 C20 109.33(13) . . ?
C25 C24 C23 109.05(13) . . ?
C25 C24 H24 109.6 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 C24 109.13(13) . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C25 C26 H26 110.2 . . ?
C27 C26 C25 110.03(13) . . ?
C27 C26 H26 110.2 . . ?
N3 C26 C25 107.53(13) . . ?
N3 C26 H26 110.2 . . ?
N3 C26 C27 108.53(12) . . ?
C19 C27 H27A 109.7 . . ?
C19 C27 H27B 109.7 . . ?
C26 C27 C19 109.72(12) . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C30 109.27(14) . . ?
C29 C28 C66 110.39(14) . . ?
C30 C28 C66 108.43(13) . . ?
O8 C28 C29 107.13(13) . . ?
O8 C28 C30 111.91(13) . . ?
O8 C28 C66 109.71(13) . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C28 C29 C31 109.76(13) . . ?
H29A C29 H29B 108.2 . . ?
C31 C29 H29A 109.7 . . ?
C31 C29 H29B 109.7 . . ?
C28 C30 H30A 109.9 . . ?
C28 C30 H30B 109.9 . . ?
C28 C30 C34 109.00(13) . . ?
H30A C30 H30B 108.3 . . ?
C34 C30 H30A 109.9 . . ?
C34 C30 H30B 109.9 . . ?
C29 C31 H31 109.5 . . ?
C29 C31 C32 109.85(14) . . ?
C32 C31 H31 109.5 . . ?
C33 C31 C29 110.15(15) . . ?
C33 C31 H31 109.5 . . ?
C33 C31 C32 108.42(14) . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C65 C32 C31 109.15(14) . . ?
C65 C32 H32A 109.9 . . ?
C65 C32 H32B 109.9 . . ?
C31 C33 H33A 109.9 . . ?
C31 C33 H33B 109.9 . . ?
C31 C33 C34 109.13(14) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C30 C34 H34 110.0 . . ?
C33 C34 C30 110.30(14) . . ?
C33 C34 H34 110.0 . . ?
N4 C34 C30 108.00(13) . . ?
N4 C34 C33 108.44(14) . . ?
N4 C34 H34 110.0 . . ?
C36 C35 C37 108.98(14) . . ?
C38 C35 C36 108.94(13) . . ?
C38 C35 C37 109.88(13) . . ?
O10 C35 C36 108.27(13) . . ?
O10 C35 C37 110.09(13) . . ?
O10 C35 C38 110.63(13) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C35 C36 C43 109.69(13) . . ?
H36A C36 H36B 108.2 . . ?
C43 C36 H36A 109.7 . . ?
C43 C36 H36B 109.7 . . ?
C35 C37 H37A 109.9 . . ?
C35 C37 H37B 109.9 . . ?
C35 C37 C41 109.14(13) . . ?
H37A C37 H37B 108.3 . . ?
C41 C37 H37A 109.9 . . ?
C41 C37 H37B 109.9 . . ?
C35 C38 H38A 109.8 . . ?
C35 C38 H38B 109.8 . . ?
C35 C38 C39 109.51(13) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C38 C39 H39 110.1 . . ?
C40 C39 C38 110.44(13) . . ?
C40 C39 H39 110.1 . . ?
N5 C39 C38 106.93(13) . . ?
N5 C39 H39 110.1 . . ?
N5 C39 C40 109.06(13) . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C39 C40 C43 109.22(14) . . ?
H40A C40 H40B 108.3 . . ?
C43 C40 H40A 109.8 . . ?
C43 C40 H40B 109.8 . . ?
C37 C41 H41 110.1 . . ?
C42 C41 C37 109.58(14) . . ?
C42 C41 H41 110.1 . . ?
N5 C41 C37 107.50(13) . . ?
N5 C41 H41 110.1 . . ?
N5 C41 C42 109.36(14) . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C41 C42 C43 109.14(14) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C36 C43 H43 109.5 . . ?
C40 C43 C36 110.37(15) . . ?
C40 C43 C42 107.79(14) . . ?
C40 C43 H43 109.5 . . ?
C42 C43 C36 110.16(14) . . ?
C42 C43 H43 109.5 . . ?
C45 C44 C46 109.61(13) . . ?
C45 C44 C52 109.82(14) . . ?
C52 C44 C46 108.93(13) . . ?
O11 C44 C45 108.75(13) . . ?
O11 C44 C46 109.90(13) . . ?
O11 C44 C52 109.82(13) . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
C44 C45 C49 109.45(13) . . ?
H45A C45 H45B 108.2 . . ?
C49 C45 H45A 109.8 . . ?
C49 C45 H45B 109.8 . . ?
C44 C46 H46A 109.8 . . ?
C44 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 C44 109.56(13) . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C46 C47 H47 110.2 . . ?
C46 C47 C48 110.12(13) . . ?
C48 C47 H47 110.2 . . ?
N6 C47 C46 108.58(12) . . ?
N6 C47 H47 110.2 . . ?
N6 C47 C48 107.53(13) . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C47 C48 C49 109.21(13) . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C45 C49 H49 109.5 . . ?
C48 C49 C45 109.64(14) . . ?
C48 C49 H49 109.5 . . ?
C50 C49 C45 109.83(14) . . ?
C50 C49 C48 108.73(13) . . ?
C50 C49 H49 109.5 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C49 C50 C51 108.83(13) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
C50 C51 H51 110.1 . . ?
C52 C51 C50 109.93(13) . . ?
C52 C51 H51 110.1 . . ?
N6 C51 C50 107.86(13) . . ?
N6 C51 H51 110.1 . . ?
N6 C51 C52 108.57(13) . . ?
C44 C52 C51 109.50(13) . . ?
C44 C52 H52A 109.8 . . ?
C44 C52 H52B 109.8 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C54 C53 C59 106.8(2) . . ?
C55 C53 C54 110.9(2) . . ?
C55 C53 C59 109.8(2) . . ?
O13 C53 C54 111.3(2) . . ?
O13 C53 C55 108.2(2) . . ?
O13 C53 C59 109.8(2) . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C53 C54 C58 109.4(2) . . ?
H54A C54 H54B 108.2 . . ?
C58 C54 H54A 109.8 . . ?
C58 C54 H54B 109.8 . . ?
C53 C55 H55A 109.7 . . ?
C53 C55 H55B 109.7 . . ?
C53 C55 C56 109.7(2) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C55 C56 H56 109.9 . . ?
C57 C56 C55 109.3(2) . . ?
C57 C56 H56 109.9 . . ?
C61 C56 C55 109.0(2) . . ?
C61 C56 H56 109.9 . . ?
C61 C56 C57 108.9(2) . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 C56 109.2(2) . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C54 C58 C57 110.2(2) . . ?
C54 C58 H58 109.9 . . ?
C57 C58 H58 109.9 . . ?
N7 C58 C54 110.0(2) . . ?
N7 C58 C57 106.8(2) . . ?
N7 C58 H58 109.9 . . ?
C53 C59 H59A 109.6 . . ?
C53 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 C53 110.44(19) . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C59 C60 H60 110.4 . . ?
C59 C60 C61 109.3(2) . . ?
C61 C60 H60 110.4 . . ?
N7 C60 C59 109.1(2) . . ?
N7 C60 H60 110.4 . . ?
N7 C60 C61 107.3(2) . . ?
C56 C61 H61A 109.7 . . ?
C56 C61 H61B 109.7 . . ?
C60 C61 C56 109.7(2) . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C32 C65 H65 109.8 . . ?
C32 C65 C66 109.79(14) . . ?
C66 C65 H65 109.8 . . ?
N4 C65 C32 109.05(13) . . ?
N4 C65 H65 109.8 . . ?
N4 C65 C66 108.45(13) . . ?
C28 C66 C65 108.93(13) . . ?
C28 C66 H66A 109.9 . . ?
C28 C66 H66B 109.9 . . ?
C65 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C9 N1 C4 114.48(13) . . ?
O1 N1 C4 118.59(14) . . ?
O1 N1 C9 118.37(13) . . ?
C15 N2 C17 114.72(12) . . ?
O3 N2 C15 117.03(12) . . ?
O3 N2 C17 117.77(12) . . ?
C26 N3 C22 114.76(12) . . ?
O5 N3 C22 117.32(12) . . ?
O5 N3 C26 117.85(12) . . ?
C65 N4 C34 113.92(13) . . ?
O7 N4 C34 117.83(13) . . ?
O7 N4 C65 117.75(13) . . ?
C39 N5 C41 114.63(13) . . ?
O9 N5 C39 116.54(13) . . ?
O9 N5 C41 117.07(13) . . ?
C47 N6 C51 114.75(12) . . ?
O12 N6 C47 118.26(12) . . ?
O12 N6 C51 118.57(13) . . ?
C58 N7 C60 114.4(2) . . ?
O14 N7 C58 117.7(2) . . ?
O14 N7 C60 117.2(2) . . ?
C2 O2 H2 109.5 . . ?
C11 O4 H4A 109.5 . . ?
C19 O6 H6A 109.5 . . ?
C28 O8 H8 109.5 . . ?
C35 O10 H10 109.5 . . ?
C44 O11 H11 109.5 . . ?
C53 O13 H13A 109.5 . . ?
H15A O15 H15B 106(2) . . ?
H16C O16 H16D 103(2) . . ?
H17A O17 H17B 107(2) . . ?
H19A O19 H19B 105(3) . . ?
H18C O18 H18D 104(2) . . ?
C60A N7A C58A 118.1(15) . . ?
O14A N7A C58A 110.3(15) . . ?
O14A N7A C60A 122.9(16) . . ?
C54A C53A C55A 111.4(19) . . ?
C54A C53A C59A 109.0(19) . . ?
C59A C53A C55A 109.6(19) . . ?
O13A C53A C54A 120.6(19) . . ?
O13A C53A C55A 99.8(18) . . ?
O13A C53A C59A 105.9(19) . . ?
C53A C54A H54C 110.0 . . ?
C53A C54A H54D 110.0 . . ?
C53A C54A C58A 108.4(16) . . ?
H54C C54A H54D 108.4 . . ?
C58A C54A H54C 110.0 . . ?
C58A C54A H54D 110.0 . . ?
C53A C55A H55C 110.3 . . ?
C53A C55A H55D 110.3 . . ?
H55C C55A H55D 108.5 . . ?
C56A C55A C53A 107.2(16) . . ?
C56A C55A H55C 110.3 . . ?
C56A C55A H55D 110.3 . . ?
C53A C59A H59C 109.4 . . ?
C53A C59A H59D 109.4 . . ?
H59C C59A H59D 108.0 . . ?
C60A C59A C53A 111.0(17) . . ?
C60A C59A H59C 109.4 . . ?
C60A C59A H59D 109.4 . . ?
C53A O13A H13B 109.5 . . ?
N7A C58A C54A 106.1(17) . . ?
N7A C58A H58A 111.7 . . ?
N7A C58A C57A 105.4(15) . . ?
C54A C58A H58A 111.7 . . ?
C54A C58A C57A 109.9(17) . . ?
C57A C58A H58A 111.7 . . ?
C55A C56A H56A 108.7 . . ?
C55A C56A C61A 108.8(18) . . ?
C57A C56A C55A 111.9(19) . . ?
C57A C56A H56A 108.7 . . ?
C57A C56A C61A 110.1(17) . . ?
C61A C56A H56A 108.7 . . ?
N7A C60A C59A 103.5(17) . . ?
N7A C60A H60A 111.0 . . ?
N7A C60A C61A 113.9(17) . . ?
C59A C60A H60A 111.0 . . ?
C61A C60A C59A 106.1(18) . . ?
C61A C60A H60A 111.0 . . ?
C58A C57A H57C 109.4 . . ?
C58A C57A H57D 109.4 . . ?
C56A C57A C58A 111.0(16) . . ?
C56A C57A H57C 109.4 . . ?
C56A C57A H57D 109.4 . . ?
H57C C57A H57D 108.0 . . ?
C56A C61A H61C 110.1 . . ?
C56A C61A H61D 110.1 . . ?
C60A C61A C56A 108.1(15) . . ?
C60A C61A H61C 110.1 . . ?
C60A C61A H61D 110.1 . . ?
H61C C61A H61D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 59.11(17) . . . . ?
C1 C2 C8 C9 -59.24(17) . . . . ?
C1 C6 C7 C9 59.20(18) . . . . ?
C2 C1 C6 C5 59.64(17) . . . . ?
C2 C1 C6 C7 -59.39(18) . . . . ?
C2 C3 C4 C5 -59.63(18) . . . . ?
C2 C3 C4 N1 58.89(17) . . . . ?
C2 C8 C9 C7 59.85(18) . . . . ?
C2 C8 C9 N1 -58.54(16) . . . . ?
C3 C2 C8 C9 60.51(17) . . . . ?
C3 C4 C5 C6 59.43(19) . . . . ?
C3 C4 N1 C9 -60.81(18) . . . . ?
C3 C4 N1 O1 86.61(17) . . . . ?
C4 C5 C6 C1 -58.73(18) . . . . ?
C4 C5 C6 C7 60.87(18) . . . . ?
C5 C4 N1 C9 59.07(17) . . . . ?
C5 C4 N1 O1 -153.51(14) . . . . ?
C5 C6 C7 C9 -60.40(18) . . . . ?
C6 C1 C2 C3 -59.77(17) . . . . ?
C6 C1 C2 C8 59.41(17) . . . . ?
C6 C1 C2 O2 179.86(13) . . . . ?
C6 C7 C9 C8 -60.00(18) . . . . ?
C6 C7 C9 N1 57.75(18) . . . . ?
C7 C9 N1 C4 -58.57(17) . . . . ?
C7 C9 N1 O1 153.94(14) . . . . ?
C8 C2 C3 C4 -60.73(16) . . . . ?
C8 C9 N1 C4 60.64(17) . . . . ?
C8 C9 N1 O1 -86.85(17) . . . . ?
C10 C11 C12 C13 59.51(17) . . . . ?
C10 C11 C16 C17 -61.04(16) . . . . ?
C10 C15 N2 C17 56.89(17) . . . . ?
C10 C15 N2 O3 -158.95(13) . . . . ?
C11 C10 C15 C14 59.66(17) . . . . ?
C11 C10 C15 N2 -57.38(17) . . . . ?
C11 C12 C13 C14 -59.60(18) . . . . ?
C11 C12 C13 C18 59.79(18) . . . . ?
C11 C16 C17 C18 -59.27(17) . . . . ?
C11 C16 C17 N2 58.23(17) . . . . ?
C12 C11 C16 C17 59.02(16) . . . . ?
C12 C13 C14 C15 59.59(18) . . . . ?
C12 C13 C18 C17 -60.08(17) . . . . ?
C13 C14 C15 C10 -59.64(17) . . . . ?
C13 C14 C15 N2 58.80(16) . . . . ?
C14 C13 C18 C17 59.66(17) . . . . ?
C14 C15 N2 C17 -61.95(16) . . . . ?
C14 C15 N2 O3 82.21(16) . . . . ?
C15 C10 C11 C12 -59.67(17) . . . . ?
C15 C10 C11 C16 60.47(16) . . . . ?
C15 C10 C11 O4 177.05(12) . . . . ?
C16 C11 C12 C13 -59.27(17) . . . . ?
C16 C17 C18 C13 59.93(17) . . . . ?
C16 C17 N2 C15 -57.19(17) . . . . ?
C16 C17 N2 O3 158.93(13) . . . . ?
C18 C13 C14 C15 -60.03(17) . . . . ?
C18 C17 N2 C15 61.85(16) . . . . ?
C18 C17 N2 O3 -82.03(16) . . . . ?
C19 C20 C24 C23 59.63(17) . . . . ?
C19 C20 C24 C25 -59.91(17) . . . . ?
C19 C21 C22 C23 -59.78(16) . . . . ?
C19 C21 C22 N3 57.59(16) . . . . ?
C20 C19 C21 C22 59.76(16) . . . . ?
C20 C19 C27 C26 -58.76(16) . . . . ?
C20 C24 C25 C26 60.06(17) . . . . ?
C21 C19 C20 C24 -59.60(16) . . . . ?
C21 C19 C27 C26 61.33(16) . . . . ?
C21 C22 C23 C24 59.63(17) . . . . ?
C21 C22 N3 C26 -57.46(16) . . . . ?
C21 C22 N3 O5 157.73(13) . . . . ?
C22 C23 C24 C20 -59.47(17) . . . . ?
C22 C23 C24 C25 60.24(17) . . . . ?
C23 C22 N3 C26 61.44(16) . . . . ?
C23 C22 N3 O5 -83.37(16) . . . . ?
C23 C24 C25 C26 -59.88(17) . . . . ?
C24 C25 C26 C27 -59.80(16) . . . . ?
C24 C25 C26 N3 58.22(16) . . . . ?
C25 C26 C27 C19 58.82(16) . . . . ?
C25 C26 N3 C22 -61.19(16) . . . . ?
C25 C26 N3 O5 83.42(16) . . . . ?
C27 C19 C20 C24 59.29(16) . . . . ?
C27 C19 C21 C22 -60.74(16) . . . . ?
C27 C26 N3 C22 57.79(17) . . . . ?
C27 C26 N3 O5 -157.59(13) . . . . ?
C28 C29 C31 C32 59.02(18) . . . . ?
C28 C29 C31 C33 -60.34(18) . . . . ?
C28 C30 C34 C33 59.49(17) . . . . ?
C28 C30 C34 N4 -58.86(17) . . . . ?
C29 C28 C30 C34 -59.69(17) . . . . ?
C29 C28 C66 C65 59.00(17) . . . . ?
C29 C31 C32 C65 -59.97(18) . . . . ?
C29 C31 C33 C34 59.13(18) . . . . ?
C30 C28 C29 C31 60.39(18) . . . . ?
C30 C28 C66 C65 -60.68(17) . . . . ?
C30 C34 N4 C65 60.35(17) . . . . ?
C30 C34 N4 O7 -83.75(17) . . . . ?
C31 C32 C65 C66 60.66(18) . . . . ?
C31 C32 C65 N4 -58.03(17) . . . . ?
C31 C33 C34 C30 -58.99(18) . . . . ?
C31 C33 C34 N4 59.09(18) . . . . ?
C32 C31 C33 C34 -61.10(18) . . . . ?
C32 C65 C66 C28 -59.97(18) . . . . ?
C32 C65 N4 C34 58.88(17) . . . . ?
C32 C65 N4 O7 -156.99(14) . . . . ?
C33 C31 C32 C65 60.45(18) . . . . ?
C33 C34 N4 C65 -59.19(17) . . . . ?
C33 C34 N4 O7 156.72(13) . . . . ?
C35 C36 C43 C40 -59.58(19) . . . . ?
C35 C36 C43 C42 59.34(19) . . . . ?
C35 C37 C41 C42 -61.22(18) . . . . ?
C35 C37 C41 N5 57.53(16) . . . . ?
C35 C38 C39 C40 60.04(17) . . . . ?
C35 C38 C39 N5 -58.50(16) . . . . ?
C36 C35 C37 C41 60.84(17) . . . . ?
C36 C35 C38 C39 -60.07(17) . . . . ?
C37 C35 C36 C43 -59.96(18) . . . . ?
C37 C35 C38 C39 59.25(16) . . . . ?
C37 C41 C42 C43 59.88(18) . . . . ?
C37 C41 N5 C39 -62.19(16) . . . . ?
C37 C41 N5 O9 79.66(16) . . . . ?
C38 C35 C36 C43 59.93(18) . . . . ?
C38 C35 C37 C41 -58.46(17) . . . . ?
C38 C39 C40 C43 -58.65(18) . . . . ?
C38 C39 N5 C41 62.44(16) . . . . ?
C38 C39 N5 O9 -79.62(16) . . . . ?
C39 C40 C43 C36 58.36(18) . . . . ?
C39 C40 C43 C42 -62.00(17) . . . . ?
C40 C39 N5 C41 -56.99(17) . . . . ?
C40 C39 N5 O9 160.95(13) . . . . ?
C41 C42 C43 C36 -59.01(18) . . . . ?
C41 C42 C43 C40 61.47(17) . . . . ?
C42 C41 N5 C39 56.70(17) . . . . ?
C42 C41 N5 O9 -161.45(13) . . . . ?
C44 C45 C49 C48 59.74(18) . . . . ?
C44 C45 C49 C50 -59.67(18) . . . . ?
C44 C46 C47 C48 -59.86(17) . . . . ?
C44 C46 C47 N6 57.62(17) . . . . ?
C45 C44 C46 C47 60.06(17) . . . . ?
C45 C44 C52 C51 -59.96(17) . . . . ?
C45 C49 C50 C51 59.44(17) . . . . ?
C46 C44 C45 C49 -60.03(17) . . . . ?
C46 C44 C52 C51 60.09(17) . . . . ?
C46 C47 C48 C49 59.34(17) . . . . ?
C46 C47 N6 C51 -58.46(17) . . . . ?
C46 C47 N6 O12 153.80(13) . . . . ?
C47 C48 C49 C45 -59.09(17) . . . . ?
C47 C48 C49 C50 61.00(17) . . . . ?
C48 C47 N6 C51 60.67(16) . . . . ?
C48 C47 N6 O12 -87.07(16) . . . . ?
C48 C49 C50 C51 -60.52(17) . . . . ?
C49 C50 C51 C52 -59.83(17) . . . . ?
C49 C50 C51 N6 58.38(16) . . . . ?
C50 C51 C52 C44 60.17(17) . . . . ?
C50 C51 N6 C47 -60.61(16) . . . . ?
C50 C51 N6 O12 87.01(16) . . . . ?
C52 C44 C45 C49 59.60(17) . . . . ?
C52 C44 C46 C47 -60.12(17) . . . . ?
C52 C51 N6 C47 58.47(17) . . . . ?
C52 C51 N6 O12 -153.90(13) . . . . ?
C53 C54 C58 C57 -59.0(3) . . . . ?
C53 C54 C58 N7 58.6(3) . . . . ?
C53 C55 C56 C57 59.1(3) . . . . ?
C53 C55 C56 C61 -59.8(3) . . . . ?
C53 C59 C60 C61 59.2(3) . . . . ?
C53 C59 C60 N7 -57.8(3) . . . . ?
C54 C53 C55 C56 -59.0(3) . . . . ?
C54 C53 C59 C60 61.4(3) . . . . ?
C54 C58 N7 C60 -56.4(3) . . . . ?
C54 C58 N7 O14 160.0(2) . . . . ?
C55 C53 C54 C58 58.7(3) . . . . ?
C55 C53 C59 C60 -59.0(3) . . . . ?
C55 C56 C57 C58 -59.5(3) . . . . ?
C55 C56 C61 C60 60.4(3) . . . . ?
C56 C57 C58 C54 59.9(3) . . . . ?
C56 C57 C58 N7 -59.5(3) . . . . ?
C57 C56 C61 C60 -58.8(3) . . . . ?
C57 C58 N7 C60 63.2(3) . . . . ?
C57 C58 N7 O14 -80.4(3) . . . . ?
C59 C53 C54 C58 -61.0(3) . . . . ?
C59 C53 C55 C56 58.9(3) . . . . ?
C59 C60 C61 C56 -60.2(3) . . . . ?
C59 C60 N7 C58 55.7(3) . . . . ?
C59 C60 N7 O14 -160.5(2) . . . . ?
C61 C56 C57 C58 59.5(3) . . . . ?
C61 C60 N7 C58 -62.6(3) . . . . ?
C61 C60 N7 O14 81.2(3) . . . . ?
C66 C28 C29 C31 -58.77(18) . . . . ?
C66 C28 C30 C34 60.68(17) . . . . ?
C66 C65 N4 C34 -60.65(17) . . . . ?
C66 C65 N4 O7 83.48(17) . . . . ?
N1 C4 C5 C6 -58.54(18) . . . . ?
N2 C17 C18 C13 -58.31(16) . . . . ?
N3 C22 C23 C24 -58.61(16) . . . . ?
N3 C26 C27 C19 -58.58(16) . . . . ?
N4 C65 C66 C28 59.10(17) . . . . ?
N5 C39 C40 C43 58.57(17) . . . . ?
N5 C41 C42 C43 -57.71(17) . . . . ?
N6 C47 C48 C49 -58.79(16) . . . . ?
N6 C51 C52 C44 -57.60(17) . . . . ?
N7 C60 C61 C56 58.0(3) . . . . ?
O2 C2 C3 C4 177.80(13) . . . . ?
O2 C2 C8 C9 -178.02(13) . . . . ?
O4 C11 C12 C13 -178.14(13) . . . . ?
O4 C11 C16 C17 -179.45(12) . . . . ?
O6 C19 C20 C24 179.72(12) . . . . ?
O6 C19 C21 C22 179.12(12) . . . . ?
O6 C19 C27 C26 -178.20(12) . . . . ?
O8 C28 C29 C31 -178.18(13) . . . . ?
O8 C28 C30 C34 -178.18(13) . . . . ?
O8 C28 C66 C65 176.83(13) . . . . ?
O10 C35 C36 C43 -179.70(14) . . . . ?
O10 C35 C37 C41 179.45(13) . . . . ?
O10 C35 C38 C39 -178.98(12) . . . . ?
O11 C44 C45 C49 179.79(13) . . . . ?
O11 C44 C46 C47 179.52(13) . . . . ?
O11 C44 C52 C51 -179.50(13) . . . . ?
O13 C53 C54 C58 179.2(2) . . . . ?
O13 C53 C55 C56 178.7(2) . . . . ?
O13 C53 C59 C60 -177.8(2) . . . . ?
N7A C58A C57A C56A -58(2) . . . . ?
N7A C60A C61A C56A 49(2) . . . . ?
C53A C54A C58A N7A 57(2) . . . . ?
C53A C54A C58A C57A -57(2) . . . . ?
C53A C55A C56A C57A 59(2) . . . . ?
C53A C55A C56A C61A -63(2) . . . . ?
C53A C59A C60A N7A -59(2) . . . . ?
C53A C59A C60A C61A 61(2) . . . . ?
C54A C53A C55A C56A -62(2) . . . . ?
C54A C53A C59A C60A 62(2) . . . . ?
C54A C58A C57A C56A 56(2) . . . . ?
C55A C53A C54A C58A 62(2) . . . . ?
C55A C53A C59A C60A -60(2) . . . . ?
C55A C56A C57A C58A -58(2) . . . . ?
C55A C56A C61A C60A 67(2) . . . . ?
C59A C53A C54A C58A -60(2) . . . . ?
C59A C53A C55A C56A 59(2) . . . . ?
C59A C60A C61A C56A -64(2) . . . . ?
O13A C53A C54A C58A 178(2) . . . . ?
O13A C53A C55A C56A 170(2) . . . . ?
O13A C53A C59A C60A -167(2) . . . . ?
C58A N7A C60A C59A 63(2) . . . . ?
C58A N7A C60A C61A -52(3) . . . . ?
C60A N7A C58A C54A -63(2) . . . . ?
C60A N7A C58A C57A 53(2) . . . . ?
C57A C56A C61A C60A -56(2) . . . . ?
C61A C56A C57A C58A 63(2) . . . . ?
O14A N7A C58A C54A 86(2) . . . . ?
O14A N7A C58A C57A -158.0(18) . . . . ?
O14A N7A C60A C59A -82(2) . . . . ?
O14A N7A C60A C61A 163.4(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
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_oxdiff_exptl_absorpt_empirical_full_max 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.473


# start Validation Reply Form
_vrf_PLAT430_A1                  
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PROBLEM: Short Inter D...A Contact O3 ..N3 . 2.25 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers. 
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743. 
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_vrf_PLAT430_A2                  
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PROBLEM: Short Inter D...A Contact O5 ..N2 . 2.22 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers.
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743.   
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_vrf_PLAT430_A3                  
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PROBLEM: Short Inter D...A Contact O7 ..N4 . 2.30 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers.
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743.  
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_vrf_PLAT430_A4                  
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PROBLEM: Short Inter D...A Contact O9 ..N6 . 2.26 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers.
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743.  
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_vrf_PLAT430_A5                  
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PROBLEM: Short Inter D...A Contact O12 ..N5 . 2.21 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers.
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743.  
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_vrf_PLAT430_B1                  
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PROBLEM: Short Inter D...A Contact O3 ..O5 . 2.56 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers.
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743.  
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_vrf_PLAT430_B2                  
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PROBLEM: Short Inter D...A Contact O7 ..O7 . 2.64 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers.
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743.  
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_vrf_PLAT430_B3                  
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PROBLEM: Short Inter D...A Contact O9 ..O12 . 2.56 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers.
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743.  
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_vrf_PLAT430_B4                  
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PROBLEM: Short Inter D...A Contact N2 ..N3 . 2.61 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers.
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743.  
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_vrf_PLAT430_B5                  
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PROBLEM: Short Inter D...A Contact N4 ..N4 . 2.64 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers. 
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743. 
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_vrf_PLAT430_B6                  
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PROBLEM: Short Inter D...A Contact N5 ..N6 . 2.60 Ang.
RESPONSE: The short contact is due to the formation of antiferromagnetically coupled nitroxide dimers. 
For references, see (1) J. Phys. Chem. B 2020, 124, 16, 3291 and (2) RSC Adv. 2014, 4, 743. 
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# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane and chloroform'
