# Electronic Supplementary Material (ESI) for Faraday Discussions.
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#                                CCDC 
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#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_pere46
_audit_creation_date             2014-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;

_vrf_PLAT230_pere46              
;
PROBLEM: Hirshfeld Test Diff for    C12    --  C13   ..   
5.5 su  
RESPONSE: This thiophene ring is slightly disordered. 
Resolution of the disorder was possible using  strong geometric restraints and restraints on the thermal parameters. 
As the second model had also a refined site-occupancy factor about 10%,the structural quality  did not improve. 
We choose to keep only one model for this thiophene ring.

;
_vrf_PLAT790_pere46              
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd.  #          1                     C22 H22 N2 O4
RESPONSE: Hydrogen bondings are involved between two residues of the asymetric unit.
;
_vrf_PLAT301_pere46              
;
PROBLEM: Main Residue  Disorder ... Percentage =         14 Note 
RESPONSE: Alkyl chain is disordered over 2 positions. 
SAME, SIMU, DELU restraints were used.
;



_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H11 N3 S2, C22 H22 N2 O4'
_chemical_formula_sum            'C39 H33 N5 O4 S2'
_chemical_formula_weight         699.82
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 '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                   6.9253(2)
_cell_length_b                   13.3435(4)
_cell_length_c                   18.5149(6)
_cell_angle_alpha                88.5620(17)
_cell_angle_beta                 84.1540(19)
_cell_angle_gamma                76.6560(19)
_cell_volume                     1656.07(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8872
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.676
_cell_measurement_theta_min      2.399
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.8135.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45522
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.816
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4738
_reflns_number_total             6293
_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       
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+0.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1691
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36A \\sim C35-C36B
 with sigma of 0.02
3. Rigid bond restraints
 C35, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C36B, C37B, C38B, C39B, C40B,
 C41B, C42B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35 \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim
C42A \\sim C36B \\sim C37B \\sim C38B \\sim C39B \\sim C40B \\sim C41B \\sim
C42B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Same fragment restrains
{C36A, C37A, C38A, C39A, C40A, C41A, C42A}
as
{C36B, C37B, C38B, C39B, C40B, C41B, C42B}
6. Others
 Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37C)=Sof(H37D)=
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=
 Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C40A)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C36A(H36A), C36B(H36B)
7.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C35(H35C,H35D), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,
 H39B), C41A(H41A,H41B), C37B(H37C,H37D), C38B(H38C,H38D), C39B(H39C,H39D),
 C41B(H41C,H41D)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C24(H24), C25(H25), C30(H30), C31(H31)
7.d Idealised Me refined as rotating group:
 C40A(H40A,H40B,H40C), C42A(H42A,H42B,H42C), C40B(H40D,H40E,H40F), C42B(H42D,
 H42E,H42F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
S1 S 0.39054(12) 0.53106(5) -0.13677(4) 0.0395(2) Uani 1 1 d . . . . .
S2 S 0.67504(13) -0.34821(6) -0.30074(4) 0.0432(2) Uani 1 1 d . . . . .
N1 N 0.5028(3) 0.22912(15) -0.09955(12) 0.0265(4) Uani 1 1 d . . . . .
H1 H 0.527(5) 0.224(2) -0.0540(19) 0.031(8) Uiso 1 1 d . . . . .
N2 N 0.6158(3) 0.04989(15) -0.12368(11) 0.0253(4) Uani 1 1 d . . . . .
N3 N 0.7072(3) -0.12099(16) -0.17054(12) 0.0273(4) Uani 1 1 d . . . . .
H3 H 0.733(5) -0.144(3) -0.1288(19) 0.033(8) Uiso 1 1 d . . . . .
C1 C 0.5445(4) 0.14668(19) -0.14484(14) 0.0260(5) Uani 1 1 d . . . . .
C2 C 0.6401(4) -0.01772(19) -0.17801(14) 0.0254(5) Uani 1 1 d . . . . .
C3 C 0.7059(4) -0.1675(2) -0.23578(15) 0.0293(5) Uani 1 1 d . . . . .
C4 C 0.6407(4) -0.09402(19) -0.28658(14) 0.0291(5) Uani 1 1 d . . . . .
H4 H 0.6270 -0.1060 -0.3360 0.035 Uiso 1 1 calc R . . . .
C5 C 0.5969(4) 0.00449(19) -0.25112(14) 0.0269(5) Uani 1 1 d . . . . .
C6 C 0.5262(4) 0.1078(2) -0.27056(14) 0.0282(5) Uani 1 1 d . . . . .
H6 H 0.4970 0.1268 -0.3187 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5005(4) 0.18137(19) -0.21609(14) 0.0265(5) Uani 1 1 d . . . . .
C8 C 0.4314(4) 0.29160(19) -0.20998(14) 0.0293(5) Uani 1 1 d . . . . .
H8 H 0.3916 0.3381 -0.2483 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4337(4) 0.31683(19) -0.13956(14) 0.0281(5) Uani 1 1 d . . . . .
C10 C 0.7658(4) -0.2799(2) -0.24023(15) 0.0316(6) Uani 1 1 d . . . . .
C11 C 0.8098(5) -0.4637(2) -0.27186(19) 0.0458(7) Uani 1 1 d . . . . .
H11 H 0.8083 -0.5284 -0.2917 0.055 Uiso 1 1 calc R . . . .
C12 C 0.9175(5) -0.4517(2) -0.2181(2) 0.0464(8) Uani 1 1 d . . . . .
H12 H 0.9974 -0.5082 -0.1946 0.056 Uiso 1 1 calc R . . . .
C13 C 0.9018(5) -0.34519(19) -0.19857(16) 0.0357(6) Uani 1 1 d . . . . .
H13 H 0.9726 -0.3230 -0.1631 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3675(4) 0.41404(18) -0.09970(15) 0.0302(5) Uani 1 1 d . . . . .
C15 C 0.2857(5) 0.5947(2) -0.05797(19) 0.0420(7) Uani 1 1 d . . . . .
H15 H 0.2631 0.6671 -0.0520 0.050 Uiso 1 1 calc R . . . .
C16 C 0.2389(4) 0.5300(2) -0.00544(18) 0.0393(7) Uani 1 1 d . . . . .
H16 H 0.1803 0.5516 0.0419 0.047 Uiso 1 1 calc R . . . .
C17 C 0.2869(4) 0.4257(2) -0.02889(16) 0.0342(6) Uani 1 1 d . . . . .
H17 H 0.2654 0.3699 0.0014 0.041 Uiso 1 1 calc R . . . .
O21 O 1.1537(3) -0.30192(14) 0.32435(11) 0.0360(4) Uani 1 1 d . . . . .
O22 O 0.9424(3) 0.03221(15) 0.39489(10) 0.0372(5) Uani 1 1 d . . . . .
O23 O 0.6466(3) 0.16831(13) 0.04448(10) 0.0307(4) Uani 1 1 d . . . . .
O24 O 0.8475(3) -0.16518(13) -0.02406(10) 0.0304(4) Uani 1 1 d . . . . .
N21 N 1.0431(3) -0.13560(16) 0.36028(12) 0.0288(5) Uani 1 1 d . . . . .
N22 N 0.7554(3) 0.00102(16) 0.01245(12) 0.0262(4) Uani 1 1 d . . . . .
H22 H 0.712(4) 0.015(2) -0.0288(17) 0.019(7) Uiso 1 1 d . . . . .
C21 C 1.0814(4) -0.21357(19) 0.30821(14) 0.0284(5) Uani 1 1 d . . . . .
C22 C 0.9682(4) -0.03103(19) 0.34666(14) 0.0285(5) Uani 1 1 d . . . . .
C23 C 0.9180(4) -0.00191(19) 0.27178(14) 0.0264(5) Uani 1 1 d . . . . .
C24 C 0.8401(4) 0.10014(19) 0.25541(14) 0.0280(5) Uani 1 1 d . . . . .
H24 H 0.8264 0.1517 0.2912 0.034 Uiso 1 1 calc R . . . .
C25 C 0.7817(4) 0.12744(18) 0.18620(14) 0.0270(5) Uani 1 1 d . . . . .
H25 H 0.7284 0.1977 0.1752 0.032 Uiso 1 1 calc R . . . .
C26 C 0.8007(4) 0.05321(18) 0.13354(13) 0.0246(5) Uani 1 1 d . . . . .
C27 C 0.7280(4) 0.08068(19) 0.06134(14) 0.0262(5) Uani 1 1 d . . . . .
C28 C 0.8370(4) -0.10228(18) 0.02380(14) 0.0266(5) Uani 1 1 d . . . . .
C29 C 0.9077(4) -0.12920(18) 0.09602(13) 0.0251(5) Uani 1 1 d . . . . .
C30 C 0.9917(4) -0.23135(18) 0.11209(14) 0.0268(5) Uani 1 1 d . . . . .
H30 H 1.0085 -0.2830 0.0761 0.032 Uiso 1 1 calc R . . . .
C31 C 1.0519(4) -0.25826(18) 0.18162(14) 0.0275(5) Uani 1 1 d . . . . .
H31 H 1.1106 -0.3280 0.1924 0.033 Uiso 1 1 calc R . . . .
C32 C 1.0260(4) -0.18392(19) 0.23408(14) 0.0260(5) Uani 1 1 d . . . . .
C33 C 0.9438(4) -0.07877(18) 0.21849(14) 0.0249(5) Uani 1 1 d . . . . .
C34 C 0.8849(4) -0.05172(18) 0.14851(14) 0.0252(5) Uani 1 1 d . . . . .
C35 C 1.0936(4) -0.1670(2) 0.43442(15) 0.0337(6) Uani 1 1 d . U . . .
H35A H 1.1116 -0.1067 0.4608 0.040 Uiso 0.690(7) 1 calc R . P A 1
H35B H 1.2209 -0.2196 0.4316 0.040 Uiso 0.690(7) 1 calc R . P A 1
H35C H 1.1436 -0.1109 0.4547 0.040 Uiso 0.310(7) 1 calc R . P A 2
H35D H 1.2067 -0.2281 0.4297 0.040 Uiso 0.310(7) 1 calc R . P A 2
C36A C 0.9278(10) -0.2112(6) 0.4762(4) 0.0307(16) Uani 0.690(7) 1 d . U P A 1
H36A H 0.9012 -0.2675 0.4468 0.037 Uiso 0.690(7) 1 calc R . P A 1
C37A C 1.023(2) -0.2583(9) 0.5446(6) 0.039(2) Uani 0.690(7) 1 d . U P A 1
H37A H 1.1245 -0.2210 0.5553 0.046 Uiso 0.690(7) 1 calc R . P A 1
H37B H 0.9184 -0.2480 0.5862 0.046 Uiso 0.690(7) 1 calc R . P A 1
C38A C 1.119(2) -0.3721(9) 0.5376(8) 0.040(2) Uani 0.690(7) 1 d . U P A 1
H38A H 1.0130 -0.4106 0.5374 0.048 Uiso 0.690(7) 1 calc R . P A 1
H38B H 1.2011 -0.3841 0.4902 0.048 Uiso 0.690(7) 1 calc R . P A 1
C39A C 1.250(2) -0.4153(8) 0.5969(6) 0.050(2) Uani 0.690(7) 1 d . U P A 1
H39A H 1.1738 -0.3949 0.6446 0.060 Uiso 0.690(7) 1 calc R . P A 1
H39B H 1.3671 -0.3844 0.5926 0.060 Uiso 0.690(7) 1 calc R . P A 1
C40A C 1.3218(14) -0.5332(6) 0.5949(5) 0.069(2) Uani 0.690(7) 1 d . U P A 1
H40A H 1.3856 -0.5548 0.5463 0.104 Uiso 0.690(7) 1 calc GR . P A 1
H40B H 1.2078 -0.5647 0.6064 0.104 Uiso 0.690(7) 1 calc GR . P A 1
H40C H 1.4181 -0.5554 0.6307 0.104 Uiso 0.690(7) 1 calc GR . P A 1
C41A C 0.7334(6) -0.1307(3) 0.4935(2) 0.0372(11) Uani 0.690(7) 1 d . U P A 1
H41A H 0.7522 -0.0838 0.5315 0.045 Uiso 0.690(7) 1 calc R . P A 1
H41B H 0.7019 -0.0890 0.4494 0.045 Uiso 0.690(7) 1 calc R . P A 1
C42A C 0.5584(8) -0.1772(4) 0.5193(3) 0.0423(11) Uani 0.690(7) 1 d . U P A 1
H42A H 0.5354 -0.2216 0.4813 0.063 Uiso 0.690(7) 1 calc GR . P A 1
H42B H 0.4388 -0.1220 0.5302 0.063 Uiso 0.690(7) 1 calc GR . P A 1
H42C H 0.5877 -0.2181 0.5633 0.063 Uiso 0.690(7) 1 calc GR . P A 1
C36B C 0.937(2) -0.1929(16) 0.4909(8) 0.033(4) Uani 0.310(7) 1 d . U P A 2
H36B H 0.8610 -0.1245 0.5108 0.039 Uiso 0.310(7) 1 calc R . P A 2
C37B C 1.015(5) -0.253(2) 0.5567(14) 0.039(5) Uani 0.310(7) 1 d . U P A 2
H37C H 0.8981 -0.2590 0.5908 0.047 Uiso 0.310(7) 1 calc R . P A 2
H37D H 1.0897 -0.2111 0.5812 0.047 Uiso 0.310(7) 1 calc R . P A 2
C38B C 1.147(5) -0.3600(19) 0.5447(18) 0.040(5) Uani 0.310(7) 1 d . U P A 2
H38C H 1.0682 -0.4077 0.5300 0.049 Uiso 0.310(7) 1 calc R . P A 2
H38D H 1.2549 -0.3582 0.5054 0.049 Uiso 0.310(7) 1 calc R . P A 2
C39B C 1.237(6) -0.397(2) 0.6146(15) 0.056(6) Uani 0.310(7) 1 d . U P A 2
H39C H 1.1276 -0.4001 0.6528 0.067 Uiso 0.310(7) 1 calc R . P A 2
H39D H 1.3082 -0.3463 0.6300 0.067 Uiso 0.310(7) 1 calc R . P A 2
C40B C 1.382(3) -0.5028(11) 0.6096(10) 0.058(4) Uani 0.310(7) 1 d . U P A 2
H40D H 1.5084 -0.4965 0.5830 0.087 Uiso 0.310(7) 1 calc GR . P A 2
H40E H 1.3246 -0.5506 0.5841 0.087 Uiso 0.310(7) 1 calc GR . P A 2
H40F H 1.4060 -0.5289 0.6586 0.087 Uiso 0.310(7) 1 calc GR . P A 2
C41B C 0.7857(17) -0.2338(11) 0.4541(6) 0.054(3) Uani 0.310(7) 1 d . U P A 2
H41C H 0.7385 -0.1864 0.4143 0.065 Uiso 0.310(7) 1 calc R . P A 2
H41D H 0.8510 -0.3017 0.4324 0.065 Uiso 0.310(7) 1 calc R . P A 2
C42B C 0.6100(19) -0.2449(15) 0.5054(8) 0.067(4) Uani 0.310(7) 1 d . U P A 2
H42D H 0.5163 -0.2712 0.4791 0.100 Uiso 0.310(7) 1 calc GR . P A 2
H42E H 0.5433 -0.1776 0.5265 0.100 Uiso 0.310(7) 1 calc GR . P A 2
H42F H 0.6554 -0.2931 0.5443 0.100 Uiso 0.310(7) 1 calc GR . 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
S1 C14 1.724(3) . ?
S1 C15 1.714(3) . ?
S2 C10 1.715(3) . ?
S2 C11 1.711(3) . ?
N1 H1 0.87(3) . ?
N1 C1 1.359(3) . ?
N1 C9 1.385(3) . ?
N2 C1 1.336(3) . ?
N2 C2 1.340(3) . ?
N3 H3 0.85(4) . ?
N3 C2 1.357(3) . ?
N3 C3 1.373(3) . ?
C1 C7 1.426(3) . ?
C2 C5 1.425(4) . ?
C3 C4 1.373(4) . ?
C3 C10 1.464(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.439(4) . ?
C5 C6 1.403(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(4) . ?
C7 C8 1.441(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(4) . ?
C9 C14 1.464(4) . ?
C10 C13 1.406(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.336(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.453(4) . ?
C13 H13 0.9500 . ?
C14 C17 1.370(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.349(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.423(4) . ?
C17 H17 0.9500 . ?
O21 C21 1.213(3) . ?
O22 C22 1.215(3) . ?
O23 C27 1.223(3) . ?
O24 C28 1.221(3) . ?
N21 C21 1.398(3) . ?
N21 C22 1.398(3) . ?
N21 C35 1.478(3) . ?
N22 H22 0.85(3) . ?
N22 C27 1.380(3) . ?
N22 C28 1.383(3) . ?
C21 C32 1.482(3) . ?
C22 C23 1.484(3) . ?
C23 C24 1.382(3) . ?
C23 C33 1.410(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 C27 1.484(3) . ?
C26 C34 1.419(3) . ?
C28 C29 1.478(3) . ?
C29 C30 1.391(3) . ?
C29 C34 1.408(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(4) . ?
C32 C33 1.422(3) . ?
C33 C34 1.411(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36A 1.541(7) . ?
C35 C36B 1.521(13) . ?
C36A H36A 1.0000 . ?
C36A C37A 1.538(8) . ?
C36A C41A 1.527(8) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.515(8) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.511(8) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.537(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.516(6) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C36B H36B 1.0000 . ?
C36B C37B 1.516(14) . ?
C36B C41B 1.512(14) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.520(15) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.516(16) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.526(15) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.499(13) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?

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
C15 S1 C14 91.85(14) . . ?
C11 S2 C10 92.64(15) . . ?
C1 N1 H1 123(2) . . ?
C1 N1 C9 108.3(2) . . ?
C9 N1 H1 129(2) . . ?
C1 N2 C2 112.4(2) . . ?
C2 N3 H3 118(2) . . ?
C2 N3 C3 108.8(2) . . ?
C3 N3 H3 133(2) . . ?
N1 C1 C7 109.0(2) . . ?
N2 C1 N1 123.8(2) . . ?
N2 C1 C7 127.2(2) . . ?
N2 C2 N3 124.1(2) . . ?
N2 C2 C5 127.0(2) . . ?
N3 C2 C5 109.0(2) . . ?
N3 C3 C10 118.7(2) . . ?
C4 C3 N3 109.7(2) . . ?
C4 C3 C10 131.5(2) . . ?
C3 C4 H4 126.4 . . ?
C3 C4 C5 107.3(2) . . ?
C5 C4 H4 126.4 . . ?
C2 C5 C4 105.2(2) . . ?
C6 C5 C2 118.1(2) . . ?
C6 C5 C4 136.7(2) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 H6 121.4 . . ?
C1 C7 C8 105.1(2) . . ?
C6 C7 C1 118.1(2) . . ?
C6 C7 C8 136.7(2) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 C7 107.5(2) . . ?
C9 C8 H8 126.2 . . ?
N1 C9 C14 117.0(2) . . ?
C8 C9 N1 110.1(2) . . ?
C8 C9 C14 132.8(2) . . ?
C3 C10 S2 122.0(2) . . ?
C13 C10 S2 111.5(2) . . ?
C13 C10 C3 126.4(2) . . ?
S2 C11 H11 124.1 . . ?
C12 C11 S2 111.9(2) . . ?
C12 C11 H11 124.1 . . ?
C11 C12 H12 122.8 . . ?
C11 C12 C13 114.3(3) . . ?
C13 C12 H12 122.8 . . ?
C10 C13 C12 109.6(3) . . ?
C10 C13 H13 125.2 . . ?
C12 C13 H13 125.2 . . ?
C9 C14 S1 123.1(2) . . ?
C17 C14 S1 110.7(2) . . ?
C17 C14 C9 126.2(2) . . ?
S1 C15 H15 123.9 . . ?
C16 C15 S1 112.1(2) . . ?
C16 C15 H15 123.9 . . ?
C15 C16 H16 123.8 . . ?
C15 C16 C17 112.4(3) . . ?
C17 C16 H16 123.8 . . ?
C14 C17 C16 112.9(3) . . ?
C14 C17 H17 123.6 . . ?
C16 C17 H17 123.6 . . ?
C21 N21 C22 125.0(2) . . ?
C21 N21 C35 116.7(2) . . ?
C22 N21 C35 118.3(2) . . ?
C27 N22 H22 117.9(19) . . ?
C27 N22 C28 127.4(2) . . ?
C28 N22 H22 114.5(19) . . ?
O21 C21 N21 120.4(2) . . ?
O21 C21 C32 122.2(2) . . ?
N21 C21 C32 117.4(2) . . ?
O22 C22 N21 120.8(2) . . ?
O22 C22 C23 122.1(2) . . ?
N21 C22 C23 117.1(2) . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 C33 120.4(2) . . ?
C33 C23 C22 119.8(2) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 121.0(2) . . ?
C25 C26 C34 120.3(2) . . ?
C34 C26 C27 118.6(2) . . ?
O23 C27 N22 120.2(2) . . ?
O23 C27 C26 123.3(2) . . ?
N22 C27 C26 116.4(2) . . ?
O24 C28 N22 120.5(2) . . ?
O24 C28 C29 123.8(2) . . ?
N22 C28 C29 115.8(2) . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 C34 120.6(2) . . ?
C34 C29 C28 119.8(2) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C21 119.8(2) . . ?
C31 C32 C33 120.8(2) . . ?
C33 C32 C21 119.4(2) . . ?
C23 C33 C32 121.2(2) . . ?
C23 C33 C34 119.8(2) . . ?
C34 C33 C32 119.0(2) . . ?
C29 C34 C26 121.8(2) . . ?
C29 C34 C33 119.4(2) . . ?
C33 C34 C26 118.7(2) . . ?
N21 C35 H35A 109.5 . . ?
N21 C35 H35B 109.5 . . ?
N21 C35 H35C 107.2 . . ?
N21 C35 H35D 107.2 . . ?
N21 C35 C36A 110.8(3) . . ?
N21 C35 C36B 120.5(6) . . ?
H35A C35 H35B 108.1 . . ?
H35C C35 H35D 106.8 . . ?
C36A C35 H35A 109.5 . . ?
C36A C35 H35B 109.5 . . ?
C36B C35 H35C 107.2 . . ?
C36B C35 H35D 107.2 . . ?
C35 C36A H36A 109.0 . . ?
C37A C36A C35 103.3(7) . . ?
C37A C36A H36A 109.0 . . ?
C41A C36A C35 113.3(5) . . ?
C41A C36A H36A 109.0 . . ?
C41A C36A C37A 113.1(7) . . ?
C36A C37A H37A 108.8 . . ?
C36A C37A H37B 108.8 . . ?
H37A C37A H37B 107.7 . . ?
C38A C37A C36A 113.7(8) . . ?
C38A C37A H37A 108.8 . . ?
C38A C37A H37B 108.8 . . ?
C37A C38A H38A 108.6 . . ?
C37A C38A H38B 108.6 . . ?
H38A C38A H38B 107.6 . . ?
C39A C38A C37A 114.7(8) . . ?
C39A C38A H38A 108.6 . . ?
C39A C38A H38B 108.6 . . ?
C38A C39A H39A 108.8 . . ?
C38A C39A H39B 108.8 . . ?
C38A C39A C40A 113.7(9) . . ?
H39A C39A H39B 107.7 . . ?
C40A C39A H39A 108.8 . . ?
C40A C39A H39B 108.8 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C36A C41A H41A 108.9 . . ?
C36A C41A H41B 108.9 . . ?
H41A C41A H41B 107.7 . . ?
C42A C41A C36A 113.2(4) . . ?
C42A C41A H41A 108.9 . . ?
C42A C41A H41B 108.9 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C35 C36B H36B 104.4 . . ?
C37B C36B C35 116.1(18) . . ?
C37B C36B H36B 104.4 . . ?
C41B C36B C35 110.0(10) . . ?
C41B C36B H36B 104.4 . . ?
C41B C36B C37B 115.9(17) . . ?
C36B C37B H37C 107.8 . . ?
C36B C37B H37D 107.8 . . ?
C36B C37B C38B 118.1(18) . . ?
H37C C37B H37D 107.1 . . ?
C38B C37B H37C 107.8 . . ?
C38B C37B H37D 107.8 . . ?
C37B C38B H38C 109.9 . . ?
C37B C38B H38D 109.9 . . ?
H38C C38B H38D 108.3 . . ?
C39B C38B C37B 109.0(17) . . ?
C39B C38B H38C 109.9 . . ?
C39B C38B H38D 109.9 . . ?
C38B C39B H39C 108.6 . . ?
C38B C39B H39D 108.6 . . ?
C38B C39B C40B 114.8(17) . . ?
H39C C39B H39D 107.6 . . ?
C40B C39B H39C 108.6 . . ?
C40B C39B H39D 108.6 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C36B C41B H41C 109.1 . . ?
C36B C41B H41D 109.1 . . ?
H41C C41B H41D 107.8 . . ?
C42B C41B C36B 112.6(11) . . ?
C42B C41B H41C 109.1 . . ?
C42B C41B H41D 109.1 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O23 0.87(3) 2.13(4) 2.970(3) 162(3) .
N3 H3 O24 0.85(4) 2.16(4) 2.973(3) 162(3) .
N22 H22 N2 0.85(3) 1.95(3) 2.799(3) 178(3) .

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
S1 C14 C17 C16 1.6(3) . . . . ?
S1 C15 C16 C17 -0.4(3) . . . . ?
S2 C10 C13 C12 -2.2(3) . . . . ?
S2 C11 C12 C13 -2.2(4) . . . . ?
N1 C1 C7 C6 -177.7(2) . . . . ?
N1 C1 C7 C8 0.7(3) . . . . ?
N1 C9 C14 S1 148.0(2) . . . . ?
N1 C9 C14 C17 -29.7(4) . . . . ?
N2 C1 C7 C6 2.5(4) . . . . ?
N2 C1 C7 C8 -179.1(2) . . . . ?
N2 C2 C5 C4 -177.6(2) . . . . ?
N2 C2 C5 C6 1.8(4) . . . . ?
N3 C2 C5 C4 0.9(3) . . . . ?
N3 C2 C5 C6 -179.6(2) . . . . ?
N3 C3 C4 C5 -0.4(3) . . . . ?
N3 C3 C10 S2 151.5(2) . . . . ?
N3 C3 C10 C13 -29.5(4) . . . . ?
C1 N1 C9 C8 -0.2(3) . . . . ?
C1 N1 C9 C14 176.1(2) . . . . ?
C1 N2 C2 N3 -178.8(2) . . . . ?
C1 N2 C2 C5 -0.5(4) . . . . ?
C1 C7 C8 C9 -0.9(3) . . . . ?
C2 N2 C1 N1 178.5(2) . . . . ?
C2 N2 C1 C7 -1.7(4) . . . . ?
C2 N3 C3 C4 1.0(3) . . . . ?
C2 N3 C3 C10 -177.8(2) . . . . ?
C2 C5 C6 C7 -0.9(4) . . . . ?
C3 N3 C2 N2 177.4(2) . . . . ?
C3 N3 C2 C5 -1.1(3) . . . . ?
C3 C4 C5 C2 -0.3(3) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
C3 C10 C13 C12 178.7(3) . . . . ?
C4 C3 C10 S2 -26.9(4) . . . . ?
C4 C3 C10 C13 152.1(3) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
C5 C6 C7 C1 -1.0(4) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C6 C7 C8 C9 177.1(3) . . . . ?
C7 C8 C9 N1 0.7(3) . . . . ?
C7 C8 C9 C14 -174.8(3) . . . . ?
C8 C9 C14 S1 -36.8(4) . . . . ?
C8 C9 C14 C17 145.6(3) . . . . ?
C9 N1 C1 N2 179.5(2) . . . . ?
C9 N1 C1 C7 -0.3(3) . . . . ?
C9 C14 C17 C16 179.5(3) . . . . ?
C10 S2 C11 C12 0.7(3) . . . . ?
C10 C3 C4 C5 178.2(3) . . . . ?
C11 S2 C10 C3 -180.0(2) . . . . ?
C11 S2 C10 C13 0.9(3) . . . . ?
C11 C12 C13 C10 2.8(4) . . . . ?
C14 S1 C15 C16 1.2(2) . . . . ?
C15 S1 C14 C9 -179.5(2) . . . . ?
C15 S1 C14 C17 -1.6(2) . . . . ?
C15 C16 C17 C14 -0.8(4) . . . . ?
O21 C21 C32 C31 1.6(4) . . . . ?
O21 C21 C32 C33 -179.3(2) . . . . ?
O22 C22 C23 C24 0.3(4) . . . . ?
O22 C22 C23 C33 -177.6(2) . . . . ?
O24 C28 C29 C30 0.0(4) . . . . ?
O24 C28 C29 C34 -178.4(2) . . . . ?
N21 C21 C32 C31 -177.0(2) . . . . ?
N21 C21 C32 C33 2.1(4) . . . . ?
N21 C22 C23 C24 178.9(2) . . . . ?
N21 C22 C23 C33 0.9(4) . . . . ?
N21 C35 C36A C37A 169.3(6) . . . . ?
N21 C35 C36A C41A -68.0(6) . . . . ?
N21 C35 C36B C37B 162.9(14) . . . . ?
N21 C35 C36B C41B 28.7(17) . . . . ?
N22 C28 C29 C30 180.0(2) . . . . ?
N22 C28 C29 C34 1.6(3) . . . . ?
C21 N21 C22 O22 -178.7(2) . . . . ?
C21 N21 C22 C23 2.7(4) . . . . ?
C21 N21 C35 C36A -81.2(4) . . . . ?
C21 N21 C35 C36B -93.4(10) . . . . ?
C21 C32 C33 C23 1.4(4) . . . . ?
C21 C32 C33 C34 -177.8(2) . . . . ?
C22 N21 C21 O21 177.1(2) . . . . ?
C22 N21 C21 C32 -4.2(4) . . . . ?
C22 N21 C35 C36A 101.0(4) . . . . ?
C22 N21 C35 C36B 88.9(10) . . . . ?
C22 C23 C24 C25 -176.3(2) . . . . ?
C22 C23 C33 C32 -2.9(4) . . . . ?
C22 C23 C33 C34 176.2(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C23 C33 C34 C26 0.1(4) . . . . ?
C23 C33 C34 C29 -178.8(2) . . . . ?
C24 C23 C33 C32 179.2(2) . . . . ?
C24 C23 C33 C34 -1.7(4) . . . . ?
C24 C25 C26 C27 176.3(2) . . . . ?
C24 C25 C26 C34 -1.6(4) . . . . ?
C25 C26 C27 O23 -0.8(4) . . . . ?
C25 C26 C27 N22 179.5(2) . . . . ?
C25 C26 C34 C29 -179.6(2) . . . . ?
C25 C26 C34 C33 1.5(4) . . . . ?
C27 N22 C28 O24 178.1(2) . . . . ?
C27 N22 C28 C29 -1.9(4) . . . . ?
C27 C26 C34 C29 2.4(4) . . . . ?
C27 C26 C34 C33 -176.5(2) . . . . ?
C28 N22 C27 O23 -177.3(2) . . . . ?
C28 N22 C27 C26 2.4(4) . . . . ?
C28 C29 C30 C31 -177.4(2) . . . . ?
C28 C29 C34 C26 -2.0(4) . . . . ?
C28 C29 C34 C33 176.9(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C29 C34 C26 179.6(2) . . . . ?
C30 C29 C34 C33 -1.5(4) . . . . ?
C30 C31 C32 C21 177.2(2) . . . . ?
C30 C31 C32 C33 -1.8(4) . . . . ?
C31 C32 C33 C23 -179.6(2) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C32 C33 C34 C26 179.3(2) . . . . ?
C32 C33 C34 C29 0.4(4) . . . . ?
C33 C23 C24 C25 1.6(4) . . . . ?
C34 C26 C27 O23 177.2(2) . . . . ?
C34 C26 C27 N22 -2.5(3) . . . . ?
C34 C29 C30 C31 1.0(4) . . . . ?
C35 N21 C21 O21 -0.4(4) . . . . ?
C35 N21 C21 C32 178.2(2) . . . . ?
C35 N21 C22 O22 -1.2(4) . . . . ?
C35 N21 C22 C23 -179.7(2) . . . . ?
C35 C36A C37A C38A -94.5(13) . . . . ?
C35 C36A C41A C42A 167.3(4) . . . . ?
C35 C36B C37B C38B -63(4) . . . . ?
C35 C36B C41B C42B -170.9(13) . . . . ?
C36A C35 C36B C37B 111(5) . . . . ?
C36A C35 C36B C41B -23(3) . . . . ?
C36A C37A C38A C39A 167.8(13) . . . . ?
C37A C36A C41A C42A -75.6(8) . . . . ?
C37A C38A C39A C40A 171.8(13) . . . . ?
C41A C36A C37A C38A 142.6(11) . . . . ?
C36B C35 C36A C37A -57(4) . . . . ?
C36B C35 C36A C41A 66(4) . . . . ?
C36B C37B C38B C39B 170(3) . . . . ?
C37B C36B C41B C42B 55(2) . . . . ?
C37B C38B C39B C40B -177(3) . . . . ?
C41B C36B C37B C38B 69(4) . . . . ?


_database_code_depnum_ccdc_archive 'CCDC 1008322'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  to carry out CIF format checking respectively.
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data_pere44
_audit_creation_date             2014-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;

_vrf_PLAT230_pere44              
;
PREOBLEM: Hirshfeld Test Diff for    O1     --  C14     ..        7.5 su    
RESPONSE:This furan ring is slightly disordered.  Resolution of the disorder was possible using  strong geometric restraints and restraints on the thermal parameters. As the second model had also a refined site-occupancy factor about 10%, the structural quality  did not improve. We choose to keep only one model for this furan ring.
;
_vrf_PLAT220_pere44              
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.4Ratio
RESPONSE: Disorder in the alkyl chains and in some furan rings wes refined using restraints
SADI, SIMU, SAME.
;



_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H22 N2 O4, C17 H11 N3 O2'
_chemical_formula_sum            'C39 H33 N5 O6'
_chemical_formula_weight         667.70
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.99561(18)
_cell_length_b                   9.37580(8)
_cell_length_c                   31.7046(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.0462(4)
_cell_angle_gamma                90
_cell_volume                     6283.58(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.493
_cell_measurement_theta_min      2.901
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0668 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8979.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       FRAGMENT
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            85170
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.683
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9030
_reflns_number_total             12157
_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       
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         12157
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.038
_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)+(0.0982P)²+2.9435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1808
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C64-O51A \\sim C64-O51B \\sim C60-O52A \\sim C60-O52B
 with sigma of 0.02
 C64-C67A \\sim C64-C67B \\sim C60-C63A \\sim C60-C63B
 with sigma of 0.02
 C88-C89A \\sim C88-C89B
 with sigma of 0.02
 C36-C37A \\sim C36-C37B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O51A \\sim C65A \\sim C66A \\sim C67A \\sim O51B \\sim C65B \\sim C66B \\sim
C67B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
O52A \\sim C61A \\sim C62A \\sim C63A \\sim O52B \\sim C61B \\sim C62B \\sim
C63B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C37B \\sim
C38B \\sim C39B \\sim C40B \\sim C41B \\sim C42B: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
C89A \\sim C90A \\sim C91A \\sim C92A \\sim C89B \\sim C90B \\sim C91B \\sim
C92B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Same fragment restrains
{C10, O2, C11, C12, C13}
as
{C14, O1, C15, C16, C17}
{C37A, C38A, C39A, C40A, C41A, C42A}
as
{C37B, C38B, C39B, C40B, C41B, C42B}
{O2, C11, C12, C13}
as
{O52A, C61A, C62A, C63A}
{O2, C11, C12, C13}
as
{O52B, C61B, C62B, C63B}
{O2, C11, C12, C13}
as
{O51A, C65A, C66A, C67A}
{O2, C11, C12, C13}
as
{O51B, C65B, C66B, C67B}
{C89A, C90A, C91A, C92A}
as
{C89A, C90A, C91A, C92A}
5. Others
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38C)=
 Sof(H38D)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=
 Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=
 Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(O51B)=Sof(C65B)=Sof(H65B)=Sof(C66B)=Sof(H66B)=Sof(C67B)=Sof(H67B)=1-FVAR(2)
 Sof(O51A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=FVAR(2)
 Sof(O52B)=Sof(C61B)=Sof(H61B)=Sof(C62B)=Sof(H62B)=Sof(C63B)=Sof(H63B)=1-FVAR(3)
 Sof(O52A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=FVAR(3)
 Sof(H88C)=Sof(H88D)=Sof(C89B)=Sof(H89C)=Sof(H89D)=Sof(C90B)=Sof(H90C)=
 Sof(H90D)=Sof(C91B)=Sof(H91C)=Sof(H91D)=Sof(C92B)=Sof(H92D)=Sof(H92E)=
 Sof(H92F)=1-FVAR(4)
 Sof(H88A)=Sof(H88B)=Sof(C89A)=Sof(H89A)=Sof(H89B)=Sof(C90A)=Sof(H90A)=
 Sof(H90B)=Sof(C91A)=Sof(H91A)=Sof(H91B)=Sof(C92A)=Sof(H92A)=Sof(H92B)=
 Sof(H92C)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C36(H36C,H36D), C37A(H37A,H37B), C38A(H38A,
 H38B), C39A(H39A,H39B), C40A(H40A,H40B), C41A(H41A,H41B), C37B(H37C,H37D),
 C38B(H38C,H38D), C39B(H39C,H39D), C40B(H40C,H40D), C41B(H41C,H41D), C85(H85A,
 H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C88(H88C,H88D),
 C89A(H89A,H89B), C90A(H90A,H90B), C91A(H91A,H91B), C89B(H89C,H89D), C90B(H90C,
 H90D), C91B(H91C,H91D)
6.b Me refined with riding coordinates:
 C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C92A(H92A,H92B,H92C), C92B(H92D,
 H92E,H92F)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C4(H4), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), N22(H22), C24(H24), C25(H25), C30(H30), C31(H31),
  N51(H51), N53(H53), C54(H54), C56(H56), C58(H58), C61A(H61A), C62A(H62A),
 C63A(H63A), C61B(H61B), C62B(H62B), C63B(H63B), C65A(H65A), C66A(H66A),
 C67A(H67A), C65B(H65B), C66B(H66B), C67B(H67B), N72(H72), C74(H74), C75(H75),
 C80(H80), C81(H81)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N1 N 0.22196(10) 0.3688(2) 0.62921(6) 0.0423(5) Uani 1 1 d . . . . .
H1 H 0.2034 0.3834 0.6501 0.051 Uiso 1 1 calc R . . . .
N2 N 0.29325(9) 0.1855(2) 0.66430(6) 0.0381(4) Uani 1 1 d . . . . .
N3 N 0.37231(9) 0.0043(2) 0.68651(6) 0.0388(4) Uani 1 1 d . . . . .
H3 H 0.3676 -0.0133 0.7127 0.047 Uiso 1 1 calc R . . . .
C1 C 0.26816(11) 0.2717(3) 0.63048(7) 0.0388(5) Uani 1 1 d . . . . .
C2 C 0.33862(11) 0.1018(3) 0.65726(7) 0.0383(5) Uani 1 1 d . . . . .
C3 C 0.41539(11) -0.0626(3) 0.66807(7) 0.0398(5) Uani 1 1 d . . . . .
C4 C 0.40848(12) -0.0081(3) 0.62670(8) 0.0419(5) Uani 1 1 d . . . . .
H4 H 0.4317 -0.0365 0.6069 0.050 Uiso 1 1 calc R . . . .
C5 C 0.36041(12) 0.0983(3) 0.61880(7) 0.0407(5) Uani 1 1 d . . . . .
C6 C 0.33273(12) 0.1908(3) 0.58442(7) 0.0436(6) Uani 1 1 d . . . . .
H6 H 0.3456 0.1925 0.5582 0.052 Uiso 1 1 calc R . . . .
C7 C 0.28540(12) 0.2807(3) 0.59030(7) 0.0414(5) Uani 1 1 d . . . . .
C8 C 0.24658(12) 0.3908(3) 0.56534(8) 0.0452(6) Uani 1 1 d . . . . .
H8 H 0.2471 0.4229 0.5370 0.054 Uiso 1 1 calc R . . . .
C9 C 0.20882(12) 0.4415(3) 0.58954(8) 0.0447(6) Uani 1 1 d . . . . .
C10 C 0.46068(12) -0.1638(3) 0.69159(8) 0.0438(6) Uani 1 1 d . . . . .
O2 O 0.45448(9) -0.2137(2) 0.73039(6) 0.0508(4) Uani 1 1 d . . . . .
C11 C 0.50358(13) -0.3069(3) 0.74638(9) 0.0541(7) Uani 1 1 d . . . . .
H11 H 0.5107 -0.3590 0.7730 0.065 Uiso 1 1 calc R . . . .
C12 C 0.53972(15) -0.3133(4) 0.71909(10) 0.0641(8) Uani 1 1 d . . . . .
H12 H 0.5769 -0.3690 0.7227 0.077 Uiso 1 1 calc R . . . .
C13 C 0.51213(15) -0.2214(4) 0.68365(10) 0.0692(9) Uani 1 1 d . . . . .
H13 H 0.5273 -0.2037 0.6588 0.083 Uiso 1 1 calc R . . . .
C14 C 0.16032(14) 0.5491(3) 0.58030(9) 0.0565(7) Uani 1 1 d . . . . .
O1 O 0.14904(12) 0.6261(3) 0.54279(8) 0.0728(6) Uani 1 1 d . . . . .
C15 C 0.10085(15) 0.7203(4) 0.54391(10) 0.0635(8) Uani 1 1 d . . . . .
H15 H 0.0826 0.7888 0.5220 0.076 Uiso 1 1 calc R . . . .
C16 C 0.08418(17) 0.6986(3) 0.58133(11) 0.0654(8) Uani 1 1 d . . . . .
H16 H 0.0521 0.7474 0.5904 0.078 Uiso 1 1 calc R . . . .
C17 C 0.12322(14) 0.5907(3) 0.60409(7) 0.0469(6) Uani 1 1 d . . . . .
H17 H 0.1231 0.5536 0.6319 0.056 Uiso 1 1 calc R . . . .
O21 O 0.21824(9) 0.0480(2) 0.96102(5) 0.0490(4) Uani 1 1 d . . . . .
O22 O 0.06360(8) 0.3611(2) 0.89412(5) 0.0473(4) Uani 1 1 d . . . . .
O23 O 0.18587(9) 0.3779(2) 0.71017(5) 0.0478(4) Uani 1 1 d . . . . .
O24 O 0.31692(7) 0.01239(18) 0.76679(5) 0.0376(4) Uani 1 1 d . . . . .
N21 N 0.14099(10) 0.2051(2) 0.92788(6) 0.0404(4) Uani 1 1 d . . . . .
N22 N 0.24890(9) 0.1919(2) 0.73951(6) 0.0376(4) Uani 1 1 d . . . . .
H22 H 0.2613 0.1885 0.7154 0.045 Uiso 1 1 calc R . . . .
C21 C 0.19223(11) 0.1167(3) 0.92862(7) 0.0393(5) Uani 1 1 d . . . . .
C22 C 0.10968(11) 0.2918(3) 0.89266(7) 0.0394(5) Uani 1 1 d . . . . .
C23 C 0.13535(10) 0.2945(2) 0.85388(7) 0.0356(5) Uani 1 1 d . . . . .
C24 C 0.10918(11) 0.3840(3) 0.81936(7) 0.0381(5) Uani 1 1 d . . . . .
H24 H 0.0754 0.4454 0.8206 0.046 Uiso 1 1 calc R . . . .
C25 C 0.13229(11) 0.3850(3) 0.78216(7) 0.0380(5) Uani 1 1 d . . . . .
H25 H 0.1148 0.4491 0.7587 0.046 Uiso 1 1 calc R . . . .
C26 C 0.18012(11) 0.2934(2) 0.77960(7) 0.0356(5) Uani 1 1 d . . . . .
C27 C 0.20416(11) 0.2927(3) 0.74040(7) 0.0387(5) Uani 1 1 d . . . . .
C28 C 0.27683(10) 0.0953(2) 0.77187(7) 0.0345(5) Uani 1 1 d . . . . .
C29 C 0.25486(10) 0.1004(2) 0.81228(7) 0.0325(4) Uani 1 1 d . . . . .
C30 C 0.28090(10) 0.0106(3) 0.84700(7) 0.0354(5) Uani 1 1 d . . . . .
H30 H 0.3127 -0.0558 0.8451 0.042 Uiso 1 1 calc R . . . .
C31 C 0.26056(10) 0.0171(3) 0.88537(7) 0.0363(5) Uani 1 1 d . . . . .
H31 H 0.2794 -0.0432 0.9095 0.044 Uiso 1 1 calc R . . . .
C32 C 0.21335(10) 0.1105(3) 0.88794(7) 0.0351(5) Uani 1 1 d . . . . .
C33 C 0.18507(10) 0.2014(2) 0.85234(7) 0.0328(4) Uani 1 1 d . . . . .
C34 C 0.20703(10) 0.1979(2) 0.81433(7) 0.0331(4) Uani 1 1 d . . . . .
C35 C 0.11654(13) 0.2101(3) 0.96723(8) 0.0479(6) Uani 1 1 d . . . . .
H35A H 0.1331 0.1274 0.9864 0.057 Uiso 1 1 calc R . . . .
H35B H 0.0698 0.2030 0.9578 0.057 Uiso 1 1 calc R . . . .
C36 C 0.13573(14) 0.3465(3) 0.99298(9) 0.0528(6) Uani 1 1 d . . . . .
H36A H 0.1169 0.4283 0.9741 0.063 Uiso 0.715(4) 1 calc R . P A 1
H36B H 0.1823 0.3562 1.0003 0.063 Uiso 0.715(4) 1 calc R . P A 1
H36C H 0.1388 0.4252 0.9728 0.063 Uiso 0.285(4) 1 calc R . P A 2
H36D H 0.1776 0.3341 1.0145 0.063 Uiso 0.285(4) 1 calc R . P A 2
C37A C 0.11513(19) 0.3540(5) 1.03634(13) 0.0477(9) Uani 0.715(4) 1 d . . P A 1
H37A H 0.1386 0.2808 1.0570 0.057 Uiso 0.715(4) 1 calc R . P A 1
H37B H 0.1267 0.4485 1.0501 0.057 Uiso 0.715(4) 1 calc R . P A 1
C38A C 0.04455(16) 0.3305(4) 1.02896(11) 0.0443(9) Uani 0.715(4) 1 d . . P A 1
H38A H 0.0346 0.2285 1.0225 0.053 Uiso 0.715(4) 1 calc R . P A 1
H38B H 0.0209 0.3869 1.0032 0.053 Uiso 0.715(4) 1 calc R . P A 1
C39A C 0.0227(2) 0.3750(5) 1.06980(16) 0.0595(12) Uani 0.715(4) 1 d . . P A 1
H39A H -0.0240 0.3681 1.0622 0.071 Uiso 0.715(4) 1 calc R . P A 1
H39B H 0.0343 0.4762 1.0766 0.071 Uiso 0.715(4) 1 calc R . P A 1
C40A C 0.0519(2) 0.2824(6) 1.11271(15) 0.0641(12) Uani 0.715(4) 1 d . . P A 1
H40A H 0.0395 0.1816 1.1062 0.077 Uiso 0.715(4) 1 calc R . P A 1
H40B H 0.0986 0.2874 1.1199 0.077 Uiso 0.715(4) 1 calc R . P A 1
C41A C 0.0313(3) 0.3292(6) 1.15319(17) 0.0615(13) Uani 0.715(4) 1 d . . P A 1
H41A H -0.0144 0.3519 1.1440 0.074 Uiso 0.715(4) 1 calc R . P A 1
H41B H 0.0377 0.2488 1.1742 0.074 Uiso 0.715(4) 1 calc R . P A 1
C42A C 0.0664(2) 0.4540(6) 1.17544(16) 0.0732(14) Uani 0.715(4) 1 d . . P A 1
H42A H 0.0658 0.5292 1.1538 0.110 Uiso 0.715(4) 1 calc R . P A 1
H42B H 0.1102 0.4267 1.1898 0.110 Uiso 0.715(4) 1 calc R . P A 1
H42C H 0.0465 0.4894 1.1975 0.110 Uiso 0.715(4) 1 calc R . P A 1
C37B C 0.0850(7) 0.3833(17) 1.0174(4) 0.091(4) Uani 0.285(4) 1 d . . P A 2
H37C H 0.0968 0.4731 1.0341 0.110 Uiso 0.285(4) 1 calc R . P A 2
H37D H 0.0434 0.3975 0.9958 0.110 Uiso 0.285(4) 1 calc R . P A 2
C38B C 0.0803(7) 0.2647(19) 1.0484(5) 0.101(4) Uani 0.285(4) 1 d . . P A 2
H38C H 0.1200 0.2602 1.0726 0.121 Uiso 0.285(4) 1 calc R . P A 2
H38D H 0.0751 0.1726 1.0326 0.121 Uiso 0.285(4) 1 calc R . P A 2
C39B C 0.0221(7) 0.289(2) 1.0684(5) 0.099(4) Uani 0.285(4) 1 d . . P A 2
H39C H -0.0154 0.3281 1.0466 0.119 Uiso 0.285(4) 1 calc R . P A 2
H39D H 0.0104 0.2006 1.0815 0.119 Uiso 0.285(4) 1 calc R . P A 2
C40B C 0.0549(7) 0.4001(19) 1.1036(5) 0.109(4) Uani 0.285(4) 1 d . . P A 2
H40C H 0.1010 0.3805 1.1124 0.131 Uiso 0.285(4) 1 calc R . P A 2
H40D H 0.0487 0.4957 1.0898 0.131 Uiso 0.285(4) 1 calc R . P A 2
C41B C 0.0329(6) 0.4052(15) 1.1444(4) 0.066(3) Uani 0.285(4) 1 d . . P A 2
H41C H 0.0342 0.5059 1.1541 0.079 Uiso 0.285(4) 1 calc R . P A 2
H41D H -0.0119 0.3745 1.1365 0.079 Uiso 0.285(4) 1 calc R . P A 2
C42B C 0.0687(6) 0.3178(14) 1.1827(4) 0.078(4) Uani 0.285(4) 1 d . . P A 2
H42D H 0.1139 0.3388 1.1891 0.116 Uiso 0.285(4) 1 calc R . P A 2
H42E H 0.0615 0.2163 1.1758 0.116 Uiso 0.285(4) 1 calc R . P A 2
H42F H 0.0540 0.3410 1.2084 0.116 Uiso 0.285(4) 1 calc R . P A 2
N51 N 0.13342(9) 0.8309(2) 0.82562(6) 0.0392(4) Uani 1 1 d . . . . .
H51 H 0.1345 0.8442 0.7984 0.047 Uiso 1 1 calc R . . . .
N52 N 0.21467(9) 0.6544(2) 0.84626(6) 0.0372(4) Uani 1 1 d . . . . .
N53 N 0.28896(9) 0.4743(2) 0.87993(6) 0.0392(4) Uani 1 1 d . . . . .
H53 H 0.3047 0.4570 0.8578 0.047 Uiso 1 1 calc R . . . .
C51 C 0.17054(11) 0.7379(2) 0.85483(7) 0.0372(5) Uani 1 1 d . . . . .
C52 C 0.24290(11) 0.5711(2) 0.87994(7) 0.0374(5) Uani 1 1 d . . . . .
C53 C 0.30716(12) 0.4067(3) 0.92079(8) 0.0415(5) Uani 1 1 d . . . . .
C54 C 0.27242(12) 0.4607(3) 0.94681(8) 0.0434(5) Uani 1 1 d . . . . .
H54 H 0.2755 0.4327 0.9761 0.052 Uiso 1 1 calc R . . . .
C55 C 0.23064(12) 0.5664(3) 0.92225(7) 0.0401(5) Uani 1 1 d . . . . .
C56 C 0.18536(12) 0.6584(3) 0.92982(8) 0.0427(5) Uani 1 1 d . . . . .
H56 H 0.1762 0.6609 0.9574 0.051 Uiso 1 1 calc R . . . .
C57 C 0.15378(12) 0.7470(3) 0.89528(8) 0.0414(5) Uani 1 1 d . . . . .
C58 C 0.10521(12) 0.8521(3) 0.88841(8) 0.0436(5) Uani 1 1 d . . . . .
H58 H 0.0845 0.8828 0.9094 0.052 Uiso 1 1 calc R . . . .
C59 C 0.09363(11) 0.9010(3) 0.84618(8) 0.0410(5) Uani 1 1 d . . . . .
C60 C 0.35615(13) 0.3002(3) 0.92991(8) 0.0449(6) Uani 1 1 d . . . . .
O52A O 0.3666(3) 0.2430(6) 0.97096(16) 0.0529(14) Uani 0.609(11) 1 d . . P B 1
C61A C 0.4136(4) 0.1453(7) 0.9725(3) 0.0613(18) Uani 0.609(11) 1 d . . P B 1
H61A H 0.4318 0.0860 0.9970 0.074 Uiso 0.609(11) 1 calc R . P B 1
C62A C 0.4304(4) 0.1439(8) 0.9352(3) 0.056(2) Uani 0.609(11) 1 d . . P B 1
H62A H 0.4623 0.0852 0.9293 0.068 Uiso 0.609(11) 1 calc R . P B 1
C63A C 0.3925(8) 0.2456(17) 0.9055(5) 0.053(2) Uani 0.609(11) 1 d . . P B 1
H63A H 0.3928 0.2688 0.8764 0.064 Uiso 0.609(11) 1 calc R . P B 1
O52B O 0.3905(9) 0.2774(19) 0.8993(5) 0.051(3) Uani 0.391(11) 1 d . . P B 2
C61B C 0.4366(5) 0.1738(11) 0.9149(4) 0.051(2) Uani 0.391(11) 1 d . . P B 2
H61B H 0.4652 0.1393 0.8996 0.061 Uiso 0.391(11) 1 calc R . P B 2
C62B C 0.4346(6) 0.1300(13) 0.9550(4) 0.050(3) Uani 0.391(11) 1 d . . P B 2
H62B H 0.4617 0.0626 0.9734 0.060 Uiso 0.391(11) 1 calc R . P B 2
C63B C 0.3830(6) 0.2062(13) 0.9642(4) 0.047(2) Uani 0.391(11) 1 d . . P B 2
H63B H 0.3693 0.1945 0.9899 0.057 Uiso 0.391(11) 1 calc R . P B 2
C64 C 0.04791(12) 1.0023(3) 0.82254(8) 0.0445(6) Uani 1 1 d . . . . .
O51A O 0.0490(5) 1.0503(14) 0.7822(3) 0.045(2) Uani 0.562(13) 1 d . . P C 1
C65A C 0.0002(5) 1.1454(16) 0.7672(4) 0.044(2) Uani 0.562(13) 1 d . . P C 1
H65A H -0.0097 1.1919 0.7395 0.053 Uiso 0.562(13) 1 calc R . P C 1
C66A C -0.0316(5) 1.1629(13) 0.7976(3) 0.044(2) Uani 0.562(13) 1 d . . P C 1
H66A H -0.0673 1.2221 0.7956 0.053 Uiso 0.562(13) 1 calc R . P C 1
C67A C -0.0002(7) 1.0739(18) 0.8333(4) 0.046(2) Uani 0.562(13) 1 d . . P C 1
H67A H -0.0109 1.0654 0.8603 0.055 Uiso 0.562(13) 1 calc R . P C 1
O51B O 0.0102(7) 1.0645(18) 0.8433(4) 0.054(3) Uani 0.438(13) 1 d . . P C 2
C65B C -0.0273(8) 1.1535(18) 0.8129(4) 0.049(3) Uani 0.438(13) 1 d . . P C 2
H65B H -0.0588 1.2142 0.8185 0.059 Uiso 0.438(13) 1 calc R . P C 2
C66B C -0.0142(7) 1.144(2) 0.7744(5) 0.047(3) Uani 0.438(13) 1 d . . P C 2
H66B H -0.0340 1.1958 0.7485 0.057 Uiso 0.438(13) 1 calc R . P C 2
C67B C 0.0350(10) 1.042(3) 0.7793(6) 0.053(4) Uani 0.438(13) 1 d . . P C 2
H67B H 0.0543 1.0091 0.7578 0.064 Uiso 0.438(13) 1 calc R . P C 2
O71 O 0.40294(10) 0.5318(2) 0.59037(6) 0.0556(5) Uani 1 1 d . . . . .
O72 O 0.25474(9) 0.8771(2) 0.54393(5) 0.0531(5) Uani 1 1 d . . . . .
O73 O 0.17834(8) 0.84220(18) 0.74570(5) 0.0403(4) Uani 1 1 d . . . . .
O74 O 0.31788(8) 0.48320(19) 0.79079(5) 0.0431(4) Uani 1 1 d . . . . .
N71 N 0.32514(10) 0.6954(2) 0.56617(6) 0.0462(5) Uani 1 1 d . . . . .
N72 N 0.25098(9) 0.6668(2) 0.76711(6) 0.0371(4) Uani 1 1 d . . . . .
H72 H 0.2414 0.6634 0.7923 0.045 Uiso 1 1 calc R . . . .
C71 C 0.36158(13) 0.6044(3) 0.59791(8) 0.0464(6) Uani 1 1 d . . . . .
C72 C 0.28130(12) 0.7945(3) 0.57265(8) 0.0450(6) Uani 1 1 d . . . . .
C73 C 0.26821(12) 0.7910(3) 0.61643(7) 0.0412(5) Uani 1 1 d . . . . .
C74 C 0.22448(12) 0.8826(3) 0.62429(7) 0.0428(5) Uani 1 1 d . . . . .
H74 H 0.2047 0.9510 0.6028 0.051 Uiso 1 1 calc R . . . .
C75 C 0.20875(12) 0.8757(3) 0.66444(7) 0.0409(5) Uani 1 1 d . . . . .
H75 H 0.1783 0.9397 0.6699 0.049 Uiso 1 1 calc R . . . .
C76 C 0.23712(11) 0.7771(3) 0.69581(7) 0.0366(5) Uani 1 1 d . . . . .
C77 C 0.21934(11) 0.7672(3) 0.73762(7) 0.0364(5) Uani 1 1 d . . . . .
C78 C 0.29581(11) 0.5711(3) 0.76216(7) 0.0377(5) Uani 1 1 d . . . . .
C79 C 0.31457(11) 0.5816(3) 0.72063(7) 0.0375(5) Uani 1 1 d . . . . .
C80 C 0.35997(11) 0.4937(3) 0.71263(8) 0.0413(5) Uani 1 1 d . . . . .
H80 H 0.3807 0.4261 0.7342 0.050 Uiso 1 1 calc R . . . .
C81 C 0.37617(12) 0.5029(3) 0.67266(8) 0.0438(5) Uani 1 1 d . . . . .
H81 H 0.4080 0.4422 0.6676 0.053 Uiso 1 1 calc R . . . .
C82 C 0.34626(11) 0.5986(3) 0.64108(8) 0.0406(5) Uani 1 1 d . . . . .
C83 C 0.29965(11) 0.6910(3) 0.64838(7) 0.0390(5) Uani 1 1 d . . . . .
C84 C 0.28393(11) 0.6834(2) 0.68890(7) 0.0359(5) Uani 1 1 d . . . . .
C85 C 0.33456(13) 0.6887(3) 0.52183(8) 0.0503(7) Uani 1 1 d . . . . .
H85A H 0.2945 0.7143 0.4999 0.060 Uiso 1 1 calc R . . . .
H85B H 0.3453 0.5897 0.5158 0.060 Uiso 1 1 calc R . . . .
C86 C 0.38653(12) 0.7879(3) 0.51651(7) 0.0416(5) Uani 1 1 d . . . . .
H86A H 0.4263 0.7667 0.5394 0.050 Uiso 1 1 calc R . . . .
H86B H 0.3746 0.8880 0.5203 0.050 Uiso 1 1 calc R . . . .
C87 C 0.39711(12) 0.7698(3) 0.47139(7) 0.0405(5) Uani 1 1 d . . . . .
H87A H 0.4072 0.6687 0.4674 0.049 Uiso 1 1 calc R . . . .
H87B H 0.3575 0.7935 0.4487 0.049 Uiso 1 1 calc R . . . .
C88 C 0.45014(13) 0.8632(3) 0.46495(8) 0.0506(6) Uani 1 1 d . . . . .
H88A H 0.4856 0.8637 0.4921 0.061 Uiso 0.634(5) 1 calc R . P D 1
H88B H 0.4348 0.9624 0.4588 0.061 Uiso 0.634(5) 1 calc R . P D 1
H88C H 0.4470 0.9574 0.4783 0.061 Uiso 0.366(5) 1 calc R . P D 2
H88D H 0.4909 0.8201 0.4815 0.061 Uiso 0.366(5) 1 calc R . P D 2
C89A C 0.4746(2) 0.8044(6) 0.42475(15) 0.0435(10) Uani 0.634(5) 1 d . . P D 1
H89A H 0.5139 0.8553 0.4243 0.052 Uiso 0.634(5) 1 calc R . P D 1
H89B H 0.4848 0.7017 0.4293 0.052 Uiso 0.634(5) 1 calc R . P D 1
C90A C 0.4257(2) 0.8247(5) 0.38095(13) 0.0495(11) Uani 0.634(5) 1 d . . P D 1
H90A H 0.4134 0.9265 0.3777 0.059 Uiso 0.634(5) 1 calc R . P D 1
H90B H 0.3874 0.7690 0.3810 0.059 Uiso 0.634(5) 1 calc R . P D 1
C91A C 0.4479(3) 0.7793(5) 0.34120(17) 0.0493(12) Uani 0.634(5) 1 d . . P D 1
H91A H 0.4149 0.8052 0.3141 0.059 Uiso 0.634(5) 1 calc R . P D 1
H91B H 0.4866 0.8335 0.3414 0.059 Uiso 0.634(5) 1 calc R . P D 1
C92A C 0.4619(2) 0.6211(5) 0.33984(14) 0.0492(11) Uani 0.634(5) 1 d . . P D 1
H92A H 0.4682 0.5970 0.3113 0.074 Uiso 0.634(5) 1 calc R . P D 1
H92B H 0.4263 0.5661 0.3442 0.074 Uiso 0.634(5) 1 calc R . P D 1
H92C H 0.5003 0.5981 0.3632 0.074 Uiso 0.634(5) 1 calc R . P D 1
C89B C 0.4523(4) 0.8871(10) 0.4189(2) 0.0454(18) Uani 0.366(5) 1 d . . P D 2
H89C H 0.4772 0.9736 0.4170 0.054 Uiso 0.366(5) 1 calc R . P D 2
H89D H 0.4091 0.8989 0.3992 0.054 Uiso 0.366(5) 1 calc R . P D 2
C90B C 0.4834(5) 0.7564(12) 0.4066(3) 0.067(2) Uani 0.366(5) 1 d . . P D 2
H90C H 0.4642 0.6709 0.4159 0.081 Uiso 0.366(5) 1 calc R . P D 2
H90D H 0.5288 0.7574 0.4231 0.081 Uiso 0.366(5) 1 calc R . P D 2
C91B C 0.4783(4) 0.7426(12) 0.3578(3) 0.058(2) Uani 0.366(5) 1 d . . P D 2
H91C H 0.4892 0.8352 0.3468 0.070 Uiso 0.366(5) 1 calc R . P D 2
H91D H 0.5095 0.6712 0.3539 0.070 Uiso 0.366(5) 1 calc R . P D 2
C92B C 0.4167(5) 0.7008(14) 0.3323(3) 0.075(3) Uani 0.366(5) 1 d . . P D 2
H92D H 0.4127 0.7176 0.3012 0.113 Uiso 0.366(5) 1 calc R . P D 2
H92E H 0.3847 0.7569 0.3412 0.113 Uiso 0.366(5) 1 calc R . P D 2
H92F H 0.4103 0.5993 0.3370 0.113 Uiso 0.366(5) 1 calc R . P D 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
N1 H1 0.8800 . ?
N1 C1 1.357(3) . ?
N1 C9 1.389(3) . ?
N2 C1 1.335(3) . ?
N2 C2 1.336(3) . ?
N3 H3 0.8800 . ?
N3 C2 1.365(3) . ?
N3 C3 1.393(3) . ?
C1 C7 1.429(3) . ?
C2 C5 1.429(3) . ?
C3 C4 1.376(3) . ?
C3 C10 1.428(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(4) . ?
C5 C6 1.395(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C7 C8 1.431(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(4) . ?
C9 C14 1.439(4) . ?
C10 O2 1.358(3) . ?
C10 C13 1.339(4) . ?
O2 C11 1.373(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.328(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.413(4) . ?
C13 H13 0.9500 . ?
C14 O1 1.354(3) . ?
C14 C17 1.314(4) . ?
O1 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.351(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9500 . ?
O21 C21 1.213(3) . ?
O22 C22 1.216(3) . ?
O23 C27 1.227(3) . ?
O24 C28 1.219(3) . ?
N21 C21 1.394(3) . ?
N21 C22 1.399(3) . ?
N21 C35 1.490(3) . ?
N22 H22 0.8800 . ?
N22 C27 1.370(3) . ?
N22 C28 1.380(3) . ?
C21 C32 1.488(3) . ?
C22 C23 1.488(3) . ?
C23 C24 1.373(3) . ?
C23 C33 1.410(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(3) . ?
C26 C27 1.479(3) . ?
C26 C34 1.416(3) . ?
C28 C29 1.490(3) . ?
C29 C30 1.378(3) . ?
C29 C34 1.409(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.409(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(3) . ?
C32 C33 1.414(3) . ?
C33 C34 1.417(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.513(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C37A 1.564(4) . ?
C36 C37B 1.562(11) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.521(5) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.557(5) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.592(6) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.538(6) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.470(6) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.506(15) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.592(14) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.554(15) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.502(15) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.496(12) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
N51 H51 0.8800 . ?
N51 C51 1.366(3) . ?
N51 C59 1.393(3) . ?
N52 C51 1.332(3) . ?
N52 C52 1.331(3) . ?
N53 H53 0.8800 . ?
N53 C52 1.360(3) . ?
N53 C53 1.398(3) . ?
C51 C57 1.432(3) . ?
C52 C55 1.440(3) . ?
C53 C54 1.367(4) . ?
C53 C60 1.439(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.428(4) . ?
C55 C56 1.387(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.397(3) . ?
C57 C58 1.425(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.371(3) . ?
C59 C64 1.435(4) . ?
C60 O52A 1.367(6) . ?
C60 C63A 1.357(13) . ?
C60 O52B 1.401(12) . ?
C60 C63B 1.398(12) . ?
O52A C61A 1.371(7) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.333(9) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.434(11) . ?
C63A H63A 0.9500 . ?
O52B C61B 1.392(12) . ?
C61B H61B 0.9500 . ?
C61B C62B 1.348(10) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.437(12) . ?
C63B H63B 0.9500 . ?
C64 O51A 1.361(8) . ?
C64 C67A 1.375(13) . ?
C64 O51B 1.327(11) . ?
C64 C67B 1.371(16) . ?
O51A C65A 1.375(10) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.347(9) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.423(11) . ?
C67A H67A 0.9500 . ?
O51B C65B 1.366(11) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.333(11) . ?
C66B H66B 0.9500 . ?
C66B C67B 1.420(14) . ?
C67B H67B 0.9500 . ?
O71 C71 1.212(3) . ?
O72 C72 1.215(3) . ?
O73 C77 1.225(3) . ?
O74 C78 1.223(3) . ?
N71 C71 1.392(4) . ?
N71 C72 1.395(4) . ?
N71 C85 1.478(3) . ?
N72 H72 0.8800 . ?
N72 C77 1.373(3) . ?
N72 C78 1.374(3) . ?
C71 C82 1.498(3) . ?
C72 C73 1.494(3) . ?
C73 C74 1.363(4) . ?
C73 C83 1.413(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.410(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(3) . ?
C76 C77 1.485(3) . ?
C76 C84 1.416(3) . ?
C78 C79 1.488(3) . ?
C79 C80 1.372(3) . ?
C79 C84 1.415(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.410(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.370(4) . ?
C82 C83 1.409(3) . ?
C83 C84 1.422(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.519(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.521(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.517(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H88C 0.9900 . ?
C88 H88D 0.9900 . ?
C88 C89A 1.612(5) . ?
C88 C89B 1.490(7) . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C89A C90A 1.516(6) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C90A C91A 1.533(6) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C91A C92A 1.518(7) . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C89B C90B 1.508(12) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C90B C91B 1.523(13) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C91B C92B 1.428(14) . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?

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
C1 N1 H1 125.6 . . ?
C1 N1 C9 108.8(2) . . ?
C9 N1 H1 125.6 . . ?
C1 N2 C2 112.55(19) . . ?
C2 N3 H3 125.6 . . ?
C2 N3 C3 108.73(18) . . ?
C3 N3 H3 125.6 . . ?
N1 C1 C7 108.4(2) . . ?
N2 C1 N1 124.8(2) . . ?
N2 C1 C7 126.8(2) . . ?
N2 C2 N3 124.7(2) . . ?
N2 C2 C5 126.8(2) . . ?
N3 C2 C5 108.5(2) . . ?
N3 C3 C10 122.5(2) . . ?
C4 C3 N3 108.9(2) . . ?
C4 C3 C10 128.4(2) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(2) . . ?
C5 C4 H4 126.0 . . ?
C4 C5 C2 105.9(2) . . ?
C6 C5 C2 118.4(2) . . ?
C6 C5 C4 135.7(2) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 C5 117.0(2) . . ?
C7 C6 H6 121.5 . . ?
C1 C7 C8 105.7(2) . . ?
C6 C7 C1 118.5(2) . . ?
C6 C7 C8 135.8(2) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 C7 107.7(2) . . ?
C9 C8 H8 126.2 . . ?
N1 C9 C14 119.1(2) . . ?
C8 C9 N1 109.4(2) . . ?
C8 C9 C14 131.5(2) . . ?
O2 C10 C3 118.1(2) . . ?
C13 C10 C3 132.4(2) . . ?
C13 C10 O2 109.5(2) . . ?
C10 O2 C11 106.7(2) . . ?
O2 C11 H11 125.1 . . ?
C12 C11 O2 109.9(3) . . ?
C12 C11 H11 125.1 . . ?
C11 C12 H12 126.7 . . ?
C11 C12 C13 106.7(3) . . ?
C13 C12 H12 126.7 . . ?
C10 C13 C12 107.2(2) . . ?
C10 C13 H13 126.4 . . ?
C12 C13 H13 126.4 . . ?
O1 C14 C9 119.9(3) . . ?
C17 C14 C9 129.3(3) . . ?
C17 C14 O1 110.7(3) . . ?
C14 O1 C15 105.8(2) . . ?
O1 C15 H15 125.6 . . ?
C16 C15 O1 108.7(3) . . ?
C16 C15 H15 125.6 . . ?
C15 C16 H16 126.7 . . ?
C15 C16 C17 106.7(3) . . ?
C17 C16 H16 126.7 . . ?
C14 C17 C16 108.0(2) . . ?
C14 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
C21 N21 C22 125.18(19) . . ?
C21 N21 C35 118.82(19) . . ?
C22 N21 C35 116.00(19) . . ?
C27 N22 H22 116.1 . . ?
C27 N22 C28 127.75(18) . . ?
C28 N22 H22 116.1 . . ?
O21 C21 N21 121.3(2) . . ?
O21 C21 C32 121.7(2) . . ?
N21 C21 C32 117.0(2) . . ?
O22 C22 N21 120.8(2) . . ?
O22 C22 C23 122.2(2) . . ?
N21 C22 C23 117.0(2) . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 C33 120.6(2) . . ?
C33 C23 C22 119.5(2) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 C34 120.7(2) . . ?
C34 C26 C27 118.7(2) . . ?
O23 C27 N22 121.0(2) . . ?
O23 C27 C26 122.5(2) . . ?
N22 C27 C26 116.5(2) . . ?
O24 C28 N22 120.67(19) . . ?
O24 C28 C29 123.5(2) . . ?
N22 C28 C29 115.78(19) . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 C34 120.68(19) . . ?
C34 C29 C28 118.97(19) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C21 119.8(2) . . ?
C31 C32 C33 120.56(19) . . ?
C33 C32 C21 119.6(2) . . ?
C23 C33 C32 121.29(19) . . ?
C23 C33 C34 119.6(2) . . ?
C32 C33 C34 119.1(2) . . ?
C26 C34 C33 118.6(2) . . ?
C29 C34 C26 122.12(19) . . ?
C29 C34 C33 119.2(2) . . ?
N21 C35 H35A 109.3 . . ?
N21 C35 H35B 109.3 . . ?
N21 C35 C36 111.5(2) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C35 C36 H36C 109.9 . . ?
C35 C36 H36D 109.9 . . ?
C35 C36 C37A 114.0(3) . . ?
C35 C36 C37B 108.9(7) . . ?
H36A C36 H36B 107.6 . . ?
H36C C36 H36D 108.3 . . ?
C37A C36 H36A 108.7 . . ?
C37A C36 H36B 108.7 . . ?
C37B C36 H36C 109.9 . . ?
C37B C36 H36D 109.9 . . ?
C36 C37A H37A 109.0 . . ?
C36 C37A H37B 109.0 . . ?
H37A C37A H37B 107.8 . . ?
C38A C37A C36 112.9(3) . . ?
C38A C37A H37A 109.0 . . ?
C38A C37A H37B 109.0 . . ?
C37A C38A H38A 109.3 . . ?
C37A C38A H38B 109.3 . . ?
C37A C38A C39A 111.7(3) . . ?
H38A C38A H38B 107.9 . . ?
C39A C38A H38A 109.3 . . ?
C39A C38A H38B 109.3 . . ?
C38A C39A H39A 108.5 . . ?
C38A C39A H39B 108.5 . . ?
C38A C39A C40A 114.9(3) . . ?
H39A C39A H39B 107.5 . . ?
C40A C39A H39A 108.5 . . ?
C40A C39A H39B 108.5 . . ?
C39A C40A H40A 108.6 . . ?
C39A C40A H40B 108.6 . . ?
H40A C40A H40B 107.6 . . ?
C41A C40A C39A 114.6(4) . . ?
C41A C40A H40A 108.6 . . ?
C41A C40A H40B 108.6 . . ?
C40A C41A H41A 109.0 . . ?
C40A C41A H41B 109.0 . . ?
H41A C41A H41B 107.8 . . ?
C42A C41A C40A 113.0(4) . . ?
C42A C41A H41A 109.0 . . ?
C42A C41A H41B 109.0 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C36 C37B H37C 109.6 . . ?
C36 C37B H37D 109.6 . . ?
H37C C37B H37D 108.1 . . ?
C38B C37B C36 110.4(10) . . ?
C38B C37B H37C 109.6 . . ?
C38B C37B H37D 109.6 . . ?
C37B C38B H38C 109.4 . . ?
C37B C38B H38D 109.4 . . ?
C37B C38B C39B 111.3(12) . . ?
H38C C38B H38D 108.0 . . ?
C39B C38B H38C 109.4 . . ?
C39B C38B H38D 109.4 . . ?
C38B C39B H39C 112.4 . . ?
C38B C39B H39D 112.4 . . ?
H39C C39B H39D 110.0 . . ?
C40B C39B C38B 96.6(12) . . ?
C40B C39B H39C 112.4 . . ?
C40B C39B H39D 112.4 . . ?
C39B C40B H40C 108.2 . . ?
C39B C40B H40D 108.2 . . ?
H40C C40B H40D 107.3 . . ?
C41B C40B C39B 116.4(12) . . ?
C41B C40B H40C 108.2 . . ?
C41B C40B H40D 108.2 . . ?
C40B C41B H41C 108.0 . . ?
C40B C41B H41D 108.0 . . ?
H41C C41B H41D 107.2 . . ?
C42B C41B C40B 117.4(12) . . ?
C42B C41B H41C 108.0 . . ?
C42B C41B H41D 108.0 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C51 N51 H51 125.7 . . ?
C51 N51 C59 108.63(19) . . ?
C59 N51 H51 125.7 . . ?
C52 N52 C51 112.72(19) . . ?
C52 N53 H53 125.5 . . ?
C52 N53 C53 108.94(19) . . ?
C53 N53 H53 125.5 . . ?
N51 C51 C57 108.4(2) . . ?
N52 C51 N51 124.7(2) . . ?
N52 C51 C57 126.9(2) . . ?
N52 C52 N53 125.0(2) . . ?
N52 C52 C55 126.8(2) . . ?
N53 C52 C55 108.2(2) . . ?
N53 C53 C60 120.5(2) . . ?
C54 C53 N53 109.1(2) . . ?
C54 C53 C60 130.4(2) . . ?
C53 C54 H54 125.9 . . ?
C53 C54 C55 108.1(2) . . ?
C55 C54 H54 125.9 . . ?
C54 C55 C52 105.7(2) . . ?
C56 C55 C52 118.1(2) . . ?
C56 C55 C54 136.2(2) . . ?
C55 C56 H56 121.3 . . ?
C55 C56 C57 117.3(2) . . ?
C57 C56 H56 121.3 . . ?
C56 C57 C51 118.1(2) . . ?
C56 C57 C58 136.1(2) . . ?
C58 C57 C51 105.8(2) . . ?
C57 C58 H58 126.0 . . ?
C59 C58 C57 108.1(2) . . ?
C59 C58 H58 126.0 . . ?
N51 C59 C64 120.6(2) . . ?
C58 C59 N51 109.1(2) . . ?
C58 C59 C64 130.2(2) . . ?
O52A C60 C53 112.5(3) . . ?
C63A C60 C53 132.4(5) . . ?
C63A C60 O52A 115.1(5) . . ?
O52B C60 C53 119.0(5) . . ?
C63B C60 C53 136.6(6) . . ?
C63B C60 O52B 104.4(6) . . ?
C60 O52A C61A 102.9(4) . . ?
O52A C61A H61A 124.2 . . ?
C62A C61A O52A 111.5(6) . . ?
C62A C61A H61A 124.2 . . ?
C61A C62A H62A 125.6 . . ?
C61A C62A C63A 108.8(7) . . ?
C63A C62A H62A 125.6 . . ?
C60 C63A C62A 101.8(8) . . ?
C60 C63A H63A 129.1 . . ?
C62A C63A H63A 129.1 . . ?
C61B O52B C60 109.9(8) . . ?
O52B C61B H61B 125.1 . . ?
C62B C61B O52B 109.7(9) . . ?
C62B C61B H61B 125.1 . . ?
C61B C62B H62B 127.1 . . ?
C61B C62B C63B 105.9(9) . . ?
C63B C62B H62B 127.1 . . ?
C60 C63B C62B 110.1(8) . . ?
C60 C63B H63B 124.9 . . ?
C62B C63B H63B 124.9 . . ?
O51A C64 C59 121.2(4) . . ?
O51A C64 C67A 106.7(7) . . ?
C67A C64 C59 132.1(6) . . ?
O51B C64 C59 118.4(6) . . ?
O51B C64 C67B 113.0(10) . . ?
C67B C64 C59 128.6(8) . . ?
C64 O51A C65A 109.0(7) . . ?
O51A C65A H65A 125.0 . . ?
C66A C65A O51A 109.9(10) . . ?
C66A C65A H65A 125.0 . . ?
C65A C66A H66A 127.3 . . ?
C65A C66A C67A 105.4(10) . . ?
C67A C66A H66A 127.3 . . ?
C64 C67A C66A 108.9(9) . . ?
C64 C67A H67A 125.5 . . ?
C66A C67A H67A 125.5 . . ?
C64 O51B C65B 104.9(10) . . ?
O51B C65B H65B 124.4 . . ?
C66B C65B O51B 111.3(13) . . ?
C66B C65B H65B 124.4 . . ?
C65B C66B H66B 126.4 . . ?
C65B C66B C67B 107.1(13) . . ?
C67B C66B H66B 126.4 . . ?
C64 C67B C66B 103.6(12) . . ?
C64 C67B H67B 128.2 . . ?
C66B C67B H67B 128.2 . . ?
C71 N71 C72 125.8(2) . . ?
C71 N71 C85 117.3(2) . . ?
C72 N71 C85 116.9(2) . . ?
C77 N72 H72 116.0 . . ?
C77 N72 C78 127.93(19) . . ?
C78 N72 H72 116.0 . . ?
O71 C71 N71 121.0(2) . . ?
O71 C71 C82 122.1(3) . . ?
N71 C71 C82 116.9(2) . . ?
O72 C72 N71 121.5(2) . . ?
O72 C72 C73 122.3(3) . . ?
N71 C72 C73 116.2(2) . . ?
C74 C73 C72 118.9(2) . . ?
C74 C73 C83 121.2(2) . . ?
C83 C73 C72 119.9(2) . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.8(2) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.6(2) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C77 120.6(2) . . ?
C75 C76 C84 120.6(2) . . ?
C84 C76 C77 118.8(2) . . ?
O73 C77 N72 121.0(2) . . ?
O73 C77 C76 122.8(2) . . ?
N72 C77 C76 116.2(2) . . ?
O74 C78 N72 120.4(2) . . ?
O74 C78 C79 123.5(2) . . ?
N72 C78 C79 116.2(2) . . ?
C80 C79 C78 121.2(2) . . ?
C80 C79 C84 120.1(2) . . ?
C84 C79 C78 118.7(2) . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120.5(2) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.5(2) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C71 120.5(2) . . ?
C81 C82 C83 120.5(2) . . ?
C83 C82 C71 119.0(2) . . ?
C73 C83 C84 119.2(2) . . ?
C82 C83 C73 121.6(2) . . ?
C82 C83 C84 119.2(2) . . ?
C76 C84 C83 118.5(2) . . ?
C79 C84 C76 122.2(2) . . ?
C79 C84 C83 119.3(2) . . ?
N71 C85 H85A 109.0 . . ?
N71 C85 H85B 109.0 . . ?
N71 C85 C86 112.8(2) . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 C87 110.6(2) . . ?
H86A C86 H86B 108.1 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C86 C87 H87A 109.1 . . ?
C86 C87 H87B 109.1 . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 C86 112.6(2) . . ?
C88 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
C87 C88 H88A 109.6 . . ?
C87 C88 H88B 109.6 . . ?
C87 C88 H88C 108.1 . . ?
C87 C88 H88D 108.1 . . ?
C87 C88 C89A 110.3(2) . . ?
H88A C88 H88B 108.1 . . ?
H88C C88 H88D 107.3 . . ?
C89A C88 H88A 109.6 . . ?
C89A C88 H88B 109.6 . . ?
C89B C88 C87 116.9(4) . . ?
C89B C88 H88C 108.1 . . ?
C89B C88 H88D 108.1 . . ?
C88 C89A H89A 109.2 . . ?
C88 C89A H89B 109.2 . . ?
H89A C89A H89B 107.9 . . ?
C90A C89A C88 111.9(4) . . ?
C90A C89A H89A 109.2 . . ?
C90A C89A H89B 109.2 . . ?
C89A C90A H90A 108.7 . . ?
C89A C90A H90B 108.7 . . ?
C89A C90A C91A 114.3(4) . . ?
H90A C90A H90B 107.6 . . ?
C91A C90A H90A 108.7 . . ?
C91A C90A H90B 108.7 . . ?
C90A C91A H91A 108.7 . . ?
C90A C91A H91B 108.7 . . ?
H91A C91A H91B 107.6 . . ?
C92A C91A C90A 114.1(4) . . ?
C92A C91A H91A 108.7 . . ?
C92A C91A H91B 108.7 . . ?
C91A C92A H92A 109.5 . . ?
C91A C92A H92B 109.5 . . ?
C91A C92A H92C 109.5 . . ?
H92A C92A H92B 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
C88 C89B H89C 110.6 . . ?
C88 C89B H89D 110.6 . . ?
C88 C89B C90B 105.8(7) . . ?
H89C C89B H89D 108.7 . . ?
C90B C89B H89C 110.6 . . ?
C90B C89B H89D 110.6 . . ?
C89B C90B H90C 108.5 . . ?
C89B C90B H90D 108.5 . . ?
C89B C90B C91B 114.9(7) . . ?
H90C C90B H90D 107.5 . . ?
C91B C90B H90C 108.5 . . ?
C91B C90B H90D 108.5 . . ?
C90B C91B H91C 109.0 . . ?
C90B C91B H91D 109.0 . . ?
H91C C91B H91D 107.8 . . ?
C92B C91B C90B 113.0(8) . . ?
C92B C91B H91C 109.0 . . ?
C92B C91B H91D 109.0 . . ?
C91B C92B H92D 109.5 . . ?
C91B C92B H92E 109.5 . . ?
C91B C92B H92F 109.5 . . ?
H92D C92B H92E 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O23 0.88 2.05 2.890(2) 160.6 .
N22 H22 N2 0.88 1.94 2.815(2) 176.7 .
N51 H51 O73 0.88 2.15 2.965(2) 154.5 .
N72 H72 N52 0.88 1.96 2.839(2) 176.5 .

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
N1 C1 C7 C6 179.5(2) . . . . ?
N1 C1 C7 C8 0.5(3) . . . . ?
N1 C9 C14 O1 176.7(2) . . . . ?
N1 C9 C14 C17 -1.7(4) . . . . ?
N2 C1 C7 C6 0.7(4) . . . . ?
N2 C1 C7 C8 -178.3(2) . . . . ?
N2 C2 C5 C4 -179.5(2) . . . . ?
N2 C2 C5 C6 0.3(4) . . . . ?
N3 C2 C5 C4 0.7(3) . . . . ?
N3 C2 C5 C6 -179.5(2) . . . . ?
N3 C3 C4 C5 1.0(3) . . . . ?
N3 C3 C10 O2 11.2(4) . . . . ?
N3 C3 C10 C13 -166.8(3) . . . . ?
C1 N1 C9 C8 0.0(3) . . . . ?
C1 N1 C9 C14 179.0(2) . . . . ?
C1 N2 C2 N3 179.6(2) . . . . ?
C1 N2 C2 C5 -0.2(3) . . . . ?
C1 C7 C8 C9 -0.5(3) . . . . ?
C2 N2 C1 N1 -179.0(2) . . . . ?
C2 N2 C1 C7 -0.3(3) . . . . ?
C2 N3 C3 C4 -0.6(3) . . . . ?
C2 N3 C3 C10 175.8(2) . . . . ?
C2 C5 C6 C7 0.0(3) . . . . ?
C3 N3 C2 N2 -179.9(2) . . . . ?
C3 N3 C2 C5 -0.1(3) . . . . ?
C3 C4 C5 C2 -1.0(3) . . . . ?
C3 C4 C5 C6 179.1(3) . . . . ?
C3 C10 O2 C11 -179.3(2) . . . . ?
C3 C10 C13 C12 178.6(3) . . . . ?
C4 C3 C10 O2 -173.2(2) . . . . ?
C4 C3 C10 C13 8.8(5) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C5 C6 C7 C1 -0.4(3) . . . . ?
C5 C6 C7 C8 178.2(3) . . . . ?
C6 C7 C8 C9 -179.2(3) . . . . ?
C7 C8 C9 N1 0.3(3) . . . . ?
C7 C8 C9 C14 -178.5(3) . . . . ?
C8 C9 C14 O1 -4.6(4) . . . . ?
C8 C9 C14 C17 177.0(3) . . . . ?
C9 N1 C1 N2 178.5(2) . . . . ?
C9 N1 C1 C7 -0.4(3) . . . . ?
C9 C14 O1 C15 -179.4(2) . . . . ?
C9 C14 C17 C16 179.7(3) . . . . ?
C10 C3 C4 C5 -175.1(2) . . . . ?
C10 O2 C11 C12 1.0(3) . . . . ?
O2 C10 C13 C12 0.5(4) . . . . ?
O2 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C10 0.2(4) . . . . ?
C13 C10 O2 C11 -0.9(3) . . . . ?
C14 O1 C15 C16 -0.1(4) . . . . ?
O1 C14 C17 C16 1.2(3) . . . . ?
O1 C15 C16 C17 0.9(4) . . . . ?
C15 C16 C17 C14 -1.3(4) . . . . ?
C17 C14 O1 C15 -0.7(3) . . . . ?
O21 C21 C32 C31 4.9(4) . . . . ?
O21 C21 C32 C33 -174.7(2) . . . . ?
O22 C22 C23 C24 4.0(4) . . . . ?
O22 C22 C23 C33 -173.9(2) . . . . ?
O24 C28 C29 C30 1.4(3) . . . . ?
O24 C28 C29 C34 -178.4(2) . . . . ?
N21 C21 C32 C31 -175.1(2) . . . . ?
N21 C21 C32 C33 5.4(3) . . . . ?
N21 C22 C23 C24 -176.0(2) . . . . ?
N21 C22 C23 C33 6.1(3) . . . . ?
N21 C35 C36 C37A -176.3(3) . . . . ?
N21 C35 C36 C37B 151.9(6) . . . . ?
N22 C28 C29 C30 -178.4(2) . . . . ?
N22 C28 C29 C34 1.8(3) . . . . ?
C21 N21 C22 O22 176.8(2) . . . . ?
C21 N21 C22 C23 -3.1(4) . . . . ?
C21 N21 C35 C36 105.1(3) . . . . ?
C21 C32 C33 C23 -2.5(3) . . . . ?
C21 C32 C33 C34 177.9(2) . . . . ?
C22 N21 C21 O21 177.6(2) . . . . ?
C22 N21 C21 C32 -2.5(4) . . . . ?
C22 N21 C35 C36 -74.8(3) . . . . ?
C22 C23 C24 C25 -178.6(2) . . . . ?
C22 C23 C33 C32 -3.3(3) . . . . ?
C22 C23 C33 C34 176.3(2) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C23 C33 C34 C26 2.9(3) . . . . ?
C23 C33 C34 C29 -177.3(2) . . . . ?
C24 C23 C33 C32 178.8(2) . . . . ?
C24 C23 C33 C34 -1.6(3) . . . . ?
C24 C25 C26 C27 179.3(2) . . . . ?
C24 C25 C26 C34 -0.5(3) . . . . ?
C25 C26 C27 O23 4.7(4) . . . . ?
C25 C26 C27 N22 -176.0(2) . . . . ?
C25 C26 C34 C29 178.3(2) . . . . ?
C25 C26 C34 C33 -1.9(3) . . . . ?
C27 N22 C28 O24 -179.0(2) . . . . ?
C27 N22 C28 C29 0.9(3) . . . . ?
C27 C26 C34 C29 -1.4(3) . . . . ?
C27 C26 C34 C33 178.4(2) . . . . ?
C28 N22 C27 O23 175.7(2) . . . . ?
C28 N22 C27 C26 -3.7(3) . . . . ?
C28 C29 C30 C31 179.2(2) . . . . ?
C28 C29 C34 C26 -1.4(3) . . . . ?
C28 C29 C34 C33 178.80(19) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C30 C29 C34 C26 178.8(2) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
C30 C31 C32 C21 -179.9(2) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C23 178.0(2) . . . . ?
C31 C32 C33 C34 -1.6(3) . . . . ?
C32 C33 C34 C26 -177.5(2) . . . . ?
C32 C33 C34 C29 2.3(3) . . . . ?
C33 C23 C24 C25 -0.8(3) . . . . ?
C34 C26 C27 O23 -175.6(2) . . . . ?
C34 C26 C27 N22 3.8(3) . . . . ?
C34 C29 C30 C31 -1.0(3) . . . . ?
C35 N21 C21 O21 -2.4(4) . . . . ?
C35 N21 C21 C32 177.5(2) . . . . ?
C35 N21 C22 O22 -3.2(4) . . . . ?
C35 N21 C22 C23 176.9(2) . . . . ?
C35 C36 C37A C38A -54.8(4) . . . . ?
C35 C36 C37B C38B 60.0(13) . . . . ?
C36 C37A C38A C39A -165.9(3) . . . . ?
C36 C37B C38B C39B -171.5(11) . . . . ?
C37A C36 C37B C38B -45.6(11) . . . . ?
C37A C38A C39A C40A -64.6(5) . . . . ?
C38A C39A C40A C41A 178.7(4) . . . . ?
C39A C40A C41A C42A -79.5(6) . . . . ?
C37B C36 C37A C38A 31.5(12) . . . . ?
C37B C38B C39B C40B -79.3(16) . . . . ?
C38B C39B C40B C41B -151.4(14) . . . . ?
C39B C40B C41B C42B 93.3(18) . . . . ?
N51 C51 C57 C56 178.9(2) . . . . ?
N51 C51 C57 C58 -0.7(3) . . . . ?
N51 C59 C64 O51A -11.0(8) . . . . ?
N51 C59 C64 C67A 172.5(11) . . . . ?
N51 C59 C64 O51B 178.8(10) . . . . ?
N51 C59 C64 C67B 1.8(17) . . . . ?
N52 C51 C57 C56 -1.3(4) . . . . ?
N52 C51 C57 C58 179.0(2) . . . . ?
N52 C52 C55 C54 179.9(2) . . . . ?
N52 C52 C55 C56 -0.7(4) . . . . ?
N53 C52 C55 C54 -0.1(3) . . . . ?
N53 C52 C55 C56 179.3(2) . . . . ?
N53 C53 C54 C55 -0.2(3) . . . . ?
N53 C53 C60 O52A -178.4(3) . . . . ?
N53 C53 C60 C63A 0.5(13) . . . . ?
N53 C53 C60 O52B 7.6(11) . . . . ?
N53 C53 C60 C63B -174.6(8) . . . . ?
C51 N51 C59 C58 -0.3(3) . . . . ?
C51 N51 C59 C64 -178.1(2) . . . . ?
C51 N52 C52 N53 179.0(2) . . . . ?
C51 N52 C52 C55 -0.9(3) . . . . ?
C51 C57 C58 C59 0.5(3) . . . . ?
C52 N52 C51 N51 -178.3(2) . . . . ?
C52 N52 C51 C57 2.0(3) . . . . ?
C52 N53 C53 C54 0.1(3) . . . . ?
C52 N53 C53 C60 -179.1(2) . . . . ?
C52 C55 C56 C57 1.4(3) . . . . ?
C53 N53 C52 N52 -180.0(2) . . . . ?
C53 N53 C52 C55 0.0(3) . . . . ?
C53 C54 C55 C52 0.2(3) . . . . ?
C53 C54 C55 C56 -179.1(3) . . . . ?
C53 C60 O52A C61A 179.4(4) . . . . ?
C53 C60 C63A C62A -179.6(5) . . . . ?
C53 C60 O52B C61B 178.2(9) . . . . ?
C53 C60 C63B C62B -176.4(6) . . . . ?
C54 C53 C60 O52A 2.6(5) . . . . ?
C54 C53 C60 C63A -178.6(12) . . . . ?
C54 C53 C60 O52B -171.4(11) . . . . ?
C54 C53 C60 C63B 6.4(9) . . . . ?
C54 C55 C56 C57 -179.4(3) . . . . ?
C55 C56 C57 C51 -0.5(3) . . . . ?
C55 C56 C57 C58 179.0(3) . . . . ?
C56 C57 C58 C59 -179.0(3) . . . . ?
C57 C58 C59 N51 -0.1(3) . . . . ?
C57 C58 C59 C64 177.3(2) . . . . ?
C58 C59 C64 O51A 171.8(8) . . . . ?
C58 C59 C64 C67A -4.7(12) . . . . ?
C58 C59 C64 O51B 1.6(10) . . . . ?
C58 C59 C64 C67B -175.4(16) . . . . ?
C59 N51 C51 N52 -179.1(2) . . . . ?
C59 N51 C51 C57 0.7(3) . . . . ?
C59 C64 O51A C65A 179.9(7) . . . . ?
C59 C64 C67A C66A 179.9(6) . . . . ?
C59 C64 O51B C65B -180.0(9) . . . . ?
C59 C64 C67B C66B 179.8(9) . . . . ?
C60 C53 C54 C55 178.9(2) . . . . ?
C60 O52A C61A C62A 0.2(8) . . . . ?
C60 O52B C61B C62B -1.3(19) . . . . ?
O52A C60 C63A C62A -0.7(15) . . . . ?
O52A C60 O52B C61B 5(2) . . . . ?
O52A C60 C63B C62B -168(2) . . . . ?
O52A C61A C62A C63A -0.7(12) . . . . ?
C61A C62A C63A C60 0.8(15) . . . . ?
C63A C60 O52A C61A 0.3(11) . . . . ?
C63A C60 O52B C61B -23(6) . . . . ?
C63A C60 C63B C62B 7.3(12) . . . . ?
O52B C60 O52A C61A -7.3(13) . . . . ?
O52B C60 C63A C62A 155(8) . . . . ?
O52B C60 C63B C62B 1.7(14) . . . . ?
O52B C61B C62B C63B 2.2(16) . . . . ?
C61B C62B C63B C60 -2.4(14) . . . . ?
C63B C60 O52A C61A 5.9(15) . . . . ?
C63B C60 C63A C62A -3.0(12) . . . . ?
C63B C60 O52B C61B -0.3(17) . . . . ?
C64 O51A C65A C66A 1.6(14) . . . . ?
C64 O51B C65B C66B 1.4(19) . . . . ?
O51A C64 C67A C66A 3.0(15) . . . . ?
O51A C64 O51B C65B 9.7(17) . . . . ?
O51A C64 C67B C66B -121(8) . . . . ?
O51A C65A C66A C67A 0.3(15) . . . . ?
C65A C66A C67A C64 -2.0(16) . . . . ?
C67A C64 O51A C65A -2.9(14) . . . . ?
C67A C64 O51B C65B -19(5) . . . . ?
C67A C64 C67B C66B 6.8(19) . . . . ?
O51B C64 O51A C65A -10.1(15) . . . . ?
O51B C64 C67A C66A 157(7) . . . . ?
O51B C64 C67B C66B 3(2) . . . . ?
O51B C65B C66B C67B 0(2) . . . . ?
C65B C66B C67B C64 -2(2) . . . . ?
C67B C64 O51A C65A 51(6) . . . . ?
C67B C64 C67A C66A -7.5(18) . . . . ?
C67B C64 O51B C65B -3(2) . . . . ?
O71 C71 C82 C81 -4.4(4) . . . . ?
O71 C71 C82 C83 176.9(2) . . . . ?
O72 C72 C73 C74 0.7(4) . . . . ?
O72 C72 C73 C83 178.9(2) . . . . ?
O74 C78 C79 C80 -1.8(4) . . . . ?
O74 C78 C79 C84 177.3(2) . . . . ?
N71 C71 C82 C81 174.3(2) . . . . ?
N71 C71 C82 C83 -4.3(3) . . . . ?
N71 C72 C73 C74 -178.2(2) . . . . ?
N71 C72 C73 C83 0.0(3) . . . . ?
N71 C85 C86 C87 176.3(2) . . . . ?
N72 C78 C79 C80 178.4(2) . . . . ?
N72 C78 C79 C84 -2.4(3) . . . . ?
C71 N71 C72 O72 174.6(2) . . . . ?
C71 N71 C72 C73 -6.5(3) . . . . ?
C71 N71 C85 C86 -88.4(3) . . . . ?
C71 C82 C83 C73 -1.6(3) . . . . ?
C71 C82 C83 C84 178.5(2) . . . . ?
C72 N71 C71 O71 -172.6(2) . . . . ?
C72 N71 C71 C82 8.7(4) . . . . ?
C72 N71 C85 C86 90.4(3) . . . . ?
C72 C73 C74 C75 176.4(2) . . . . ?
C72 C73 C83 C82 3.8(3) . . . . ?
C72 C73 C83 C84 -176.3(2) . . . . ?
C73 C74 C75 C76 0.0(4) . . . . ?
C73 C83 C84 C76 -0.1(3) . . . . ?
C73 C83 C84 C79 178.9(2) . . . . ?
C74 C73 C83 C82 -178.1(2) . . . . ?
C74 C73 C83 C84 1.8(3) . . . . ?
C74 C75 C76 C77 -178.4(2) . . . . ?
C74 C75 C76 C84 1.8(3) . . . . ?
C75 C76 C77 O73 1.8(3) . . . . ?
C75 C76 C77 N72 -179.1(2) . . . . ?
C75 C76 C84 C79 179.4(2) . . . . ?
C75 C76 C84 C83 -1.7(3) . . . . ?
C77 N72 C78 O74 -176.6(2) . . . . ?
C77 N72 C78 C79 3.1(3) . . . . ?
C77 C76 C84 C79 -0.5(3) . . . . ?
C77 C76 C84 C83 178.5(2) . . . . ?
C78 N72 C77 O73 176.9(2) . . . . ?
C78 N72 C77 C76 -2.2(3) . . . . ?
C78 C79 C80 C81 178.5(2) . . . . ?
C78 C79 C84 C76 1.3(3) . . . . ?
C78 C79 C84 C83 -177.6(2) . . . . ?
C79 C80 C81 C82 -0.7(4) . . . . ?
C80 C79 C84 C76 -179.5(2) . . . . ?
C80 C79 C84 C83 1.5(3) . . . . ?
C80 C81 C82 C71 -177.5(2) . . . . ?
C80 C81 C82 C83 1.1(4) . . . . ?
C81 C82 C83 C73 179.8(2) . . . . ?
C81 C82 C83 C84 -0.1(3) . . . . ?
C82 C83 C84 C76 179.9(2) . . . . ?
C82 C83 C84 C79 -1.2(3) . . . . ?
C83 C73 C74 C75 -1.8(4) . . . . ?
C84 C76 C77 O73 -178.4(2) . . . . ?
C84 C76 C77 N72 0.8(3) . . . . ?
C84 C79 C80 C81 -0.6(4) . . . . ?
C85 N71 C71 O71 6.1(4) . . . . ?
C85 N71 C71 C82 -172.7(2) . . . . ?
C85 N71 C72 O72 -4.1(4) . . . . ?
C85 N71 C72 C73 174.8(2) . . . . ?
C85 C86 C87 C88 -178.1(2) . . . . ?
C86 C87 C88 C89A 161.3(3) . . . . ?
C86 C87 C88 C89B -162.4(5) . . . . ?
C87 C88 C89A C90A 69.0(4) . . . . ?
C87 C88 C89B C90B -80.8(7) . . . . ?
C88 C89A C90A C91A 176.3(4) . . . . ?
C88 C89B C90B C91B 167.6(7) . . . . ?
C89A C88 C89B C90B 5.7(6) . . . . ?
C89A C90A C91A C92A 64.2(6) . . . . ?
C89B C88 C89A C90A -39.4(6) . . . . ?
C89B C90B C91B C92B -74.6(13) . . . . ?



_database_code_depnum_ccdc_archive 'CCDC 1008323'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_pere47
_audit_creation_date             2014-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;

_vrf_PLAT041_pere47              
;
PROBLEM: Calc. and Reported SumFormula Strings  Differ    
RESPONSE: One furane cycle in DF-P2P is disordered over 
two positions using free variable for the occupancy factor: 
the major component refined to 0.732(7), 
the minor to 1-0.732(7).
The NDI-cyHex is disordered over two positions 
using free variable for the occupancy factor:
the major component refined to 0.8315(17), 
the minor to 1-0.8315(17).
It was not possible to have the sum formula equal 
to C37.02 H27.02 N5 O6.
;
_vrf_PLAT301_pere47              
;
PROBLEM: Main Residue  Disorder ..Percentage =         65 
RESPONSE: SAME and SADI restraints were used to help 
convergence of the two models. Cnstraints EADP were used 
for similar atoms.
;


_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H11 N3 O2, C20 H16 N2 O4'
_chemical_formula_sum            'C37 H27 N5 O6'
_chemical_formula_weight         637.63
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9367(3)
_cell_length_b                   9.3501(2)
_cell_length_c                   19.4676(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.5621(9)
_cell_angle_gamma                90
_cell_volume                     3015.03(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.281
_cell_measurement_theta_min      2.850
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0569 before and 0.0441 after correction.
The Ratio of minimum to maximum transmission is 0.9285.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39413
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.856
_diffrn_reflns_theta_min         2.851
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4823
_reflns_number_total             5809
_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       
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+0.9035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C9-C14A \\sim C9-C14B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1B)
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(O21A) = Uanis(O21B)
Uanis(O22A) = Uanis(O22B)
Uanis(O23A) = Uanis(O23B)
Uanis(O24A) = Uanis(O24B)
Uanis(N21A) = Uanis(N21B)
Uanis(N22A) = Uanis(N22B)
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B)
Uanis(C26A) = Uanis(C26B)
Uanis(C27A) = Uanis(C27B)
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(C36A) = Uanis(C36B)
Uanis(C37A) = Uanis(C37B)
Uanis(C38A) = Uanis(C38B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
4. Same fragment restrains
{C14A, O1A, C15A, C16A, C17A}
as
{C14B, O1B, C15B, C16B, C17B}
{O21A, O22A, O23A, O24A, N21A, N22A, C21A, C22A, C23A, C24A, C25A, C26A, C27A,
C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A}
as
{O21B, O22B, O23B, O24B, N21B, N22B, C21B, C22B, C23B, C24B, C25B, C26B, C27B,
C28B, C29B, C30B, C31B, C32B, C33B, C34B, C35B, C36B, C37B, C38B, C39B, C40B}
5. Others
 Sof(C14B)=Sof(O1B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17B)=1-FVAR(1)
 Sof(C14A)=Sof(O1A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=FVAR(1)
 Sof(O21B)=Sof(O22B)=Sof(O23B)=Sof(O24B)=Sof(N21B)=Sof(N22B)=Sof(H22B)=
 Sof(C21B)=Sof(C22B)=Sof(C23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=
 Sof(C26B)=Sof(C27B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=
 Sof(H31B)=Sof(C32B)=Sof(C33B)=Sof(C34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38C)=
 Sof(H38D)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=1-FVAR(2)
 Sof(O21A)=Sof(O22A)=Sof(O23A)=Sof(O24A)=Sof(N21A)=Sof(N22A)=Sof(H22A)=
 Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C35A(H35A), C35B(H35B)
6.b Secondary CH2 refined with riding coordinates:
 C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,H39B), C40A(H40A,
 H40B), C36B(H36C,H36D), C37B(H37C,H37D), C38B(H38C,H38D), C39B(H39C,H39D),
 C40B(H40C,H40D)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C4(H4), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13),
 C15A(H15A), C16A(H16A), C17A(H17A), C15B(H15B), C16B(H16B), C17B(H17B),
 N22A(H22A), C24A(H24A), C25A(H25A), C30A(H30A), C31A(H31A), N22B(H22B),
 C24B(H24B), C25B(H25B), C30B(H30B), C31B(H31B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O2 O 0.25051(8) 0.62994(13) 0.45900(7) 0.0481(3) Uani 1 1 d . . . . .
N1 N -0.06379(7) 0.05752(13) 0.30721(7) 0.0320(3) Uani 1 1 d . . . . .
H1 H -0.0777 0.0443 0.3454 0.038 Uiso 1 1 calc R . . . .
N2 N 0.03717(7) 0.23451(13) 0.36128(6) 0.0295(3) Uani 1 1 d . . . . .
N3 N 0.14018(7) 0.41227(13) 0.39210(7) 0.0313(3) Uani 1 1 d . . . . .
H3 H 0.1432 0.4330 0.4372 0.038 Uiso 1 1 calc R . . . .
C1 C -0.00629(8) 0.14973(15) 0.30497(8) 0.0299(3) Uani 1 1 d . . . . .
C2 C 0.09016(8) 0.31351(16) 0.34548(8) 0.0301(3) Uani 1 1 d . . . . .
C3 C 0.18565(9) 0.47485(16) 0.35599(9) 0.0339(3) Uani 1 1 d . . . . .
C4 C 0.16506(9) 0.41488(18) 0.28689(9) 0.0366(3) Uani 1 1 d . . . . .
H4 H 0.1877 0.4381 0.2515 0.044 Uiso 1 1 calc R . . . .
C5 C 0.10363(9) 0.31150(17) 0.27759(8) 0.0335(3) Uani 1 1 d . . . . .
C6 C 0.05622(9) 0.22139(18) 0.22068(8) 0.0365(3) Uani 1 1 d . . . . .
H6 H 0.0628 0.2170 0.1746 0.044 Uiso 1 1 calc R . . . .
C7 C -0.00108(9) 0.13812(17) 0.23376(8) 0.0334(3) Uani 1 1 d . . . . .
C8 C -0.06045(9) 0.03341(18) 0.19355(8) 0.0382(4) Uani 1 1 d . . . . .
H8 H -0.0721 0.0020 0.1441 0.046 Uiso 1 1 calc R . . . .
C9 C -0.09700(9) -0.01260(17) 0.23929(8) 0.0357(3) Uani 1 1 d . . . . .
C10 C 0.24295(9) 0.58506(17) 0.39050(9) 0.0382(4) Uani 1 1 d . . . . .
C11 C 0.30817(11) 0.7370(2) 0.47895(12) 0.0510(4) Uani 1 1 d . . . . .
H11 H 0.3264 0.7879 0.5247 0.061 Uiso 1 1 calc R . . . .
C12 C 0.33428(10) 0.75787(18) 0.42394(11) 0.0455(4) Uani 1 1 d . . . . .
H12 H 0.3736 0.8254 0.4234 0.055 Uiso 1 1 calc R . . . .
C13 C 0.29252(10) 0.66111(17) 0.36733(10) 0.0396(4) Uani 1 1 d . . . . .
H13 H 0.2982 0.6510 0.3210 0.047 Uiso 1 1 calc R . . . .
C14A C -0.1595(9) -0.117(2) 0.2301(5) 0.0402(13) Uani 0.732(7) 1 d . . P A 1
O1A O -0.18885(18) -0.1920(3) 0.16467(12) 0.0566(7) Uani 0.732(7) 1 d . . P A 1
C15A C -0.2477(3) -0.2785(4) 0.1699(2) 0.0703(11) Uani 0.732(7) 1 d . . P A 1
H15A H -0.2791 -0.3425 0.1319 0.084 Uiso 0.732(7) 1 calc R . P A 1
C16A C -0.2563(2) -0.2626(4) 0.2357(3) 0.0575(10) Uani 0.732(7) 1 d . . P A 1
H16A H -0.2929 -0.3107 0.2524 0.069 Uiso 0.732(7) 1 calc R . P A 1
C17A C -0.1979(3) -0.1573(4) 0.2742(3) 0.0435(8) Uani 0.732(7) 1 d . . P A 1
H17A H -0.1878 -0.1216 0.3226 0.052 Uiso 0.732(7) 1 calc R . P A 1
C14B C -0.164(3) -0.106(6) 0.2226(15) 0.0402(13) Uani 0.268(7) 1 d . . P A 2
O1B O -0.1776(6) -0.1515(12) 0.2834(5) 0.0566(7) Uani 0.268(7) 1 d . . P A 2
C15B C -0.2391(8) -0.2426(16) 0.2576(7) 0.0703(11) Uani 0.268(7) 1 d . . P A 2
H15B H -0.2596 -0.2931 0.2889 0.084 Uiso 0.268(7) 1 calc R . P A 2
C16B C -0.2696(7) -0.2567(11) 0.1830(7) 0.0575(10) Uani 0.268(7) 1 d . . P A 2
H16B H -0.3140 -0.3132 0.1526 0.069 Uiso 0.268(7) 1 calc R . P A 2
C17B C -0.2173(6) -0.1635(10) 0.1603(5) 0.0435(8) Uani 0.268(7) 1 d . . P A 2
H17B H -0.2205 -0.1475 0.1111 0.052 Uiso 0.268(7) 1 calc R . P A 2
O21A O 0.03471(11) 0.46417(18) 0.86691(8) 0.0456(4) Uani 0.8315(17) 1 d . . P B
1
O22A O -0.15327(8) 0.11000(15) 0.78110(7) 0.0333(3) Uani 0.8315(17) 1 d . . P B
1
O23A O -0.0845(2) 0.0787(4) 0.44908(14) 0.0309(4) Uani 0.8315(17) 1 d . . P B 1
O24A O 0.0967(3) 0.4385(4) 0.5287(2) 0.0327(6) Uani 0.8315(17) 1 d . . P B 1
N21A N -0.06518(10) 0.29625(18) 0.82273(8) 0.0295(4) Uani 0.8315(17) 1 d . . P
B 1
N22A N 0.0068(7) 0.2571(11) 0.4927(5) 0.0292(6) Uani 0.8315(17) 1 d . . P B 1
H22A H 0.0171 0.2495 0.4522 0.035 Uiso 0.8315(17) 1 calc R . P B 1
C21A C -0.00536(13) 0.3858(2) 0.81616(11) 0.0323(4) Uani 0.8315(17) 1 d . . P B
1
C22A C -0.10716(11) 0.1932(2) 0.76999(11) 0.0276(4) Uani 0.8315(17) 1 d . . P B
1
C23A C -0.09315(11) 0.1894(2) 0.69939(10) 0.0260(4) Uani 0.8315(17) 1 d . . P B
1
C24A C -0.13504(12) 0.0931(2) 0.64497(11) 0.0282(4) Uani 0.8315(17) 1 d . . P B
1
H24A H -0.1732 0.0308 0.6523 0.034 Uiso 0.8315(17) 1 calc R . P B 1
C25A C -0.12167(13) 0.0863(2) 0.57835(11) 0.0273(4) Uani 0.8315(17) 1 d . . P B
1
H25A H -0.1509 0.0197 0.5408 0.033 Uiso 0.8315(17) 1 calc R . P B 1
C26A C -0.0661(2) 0.1761(3) 0.56745(15) 0.0263(5) Uani 0.8315(17) 1 d . . P B 1
C27A C -0.0502(3) 0.1654(4) 0.4983(2) 0.0266(5) Uani 0.8315(17) 1 d . . P B 1
C28A C 0.0500(8) 0.3601(12) 0.5431(5) 0.0283(5) Uani 0.8315(17) 1 d . . P B 1
C29A C 0.0351(3) 0.3697(5) 0.6130(2) 0.0273(4) Uani 0.8315(17) 1 d . . P B 1
C30A C 0.0767(2) 0.4655(3) 0.66801(15) 0.0301(4) Uani 0.8315(17) 1 d . . P B 1
H30A H 0.1148 0.5285 0.6610 0.036 Uiso 0.8315(17) 1 calc R . P B 1
C31A C 0.06324(15) 0.4707(2) 0.73458(12) 0.0312(4) Uani 0.8315(17) 1 d . . P B
1
H31A H 0.0924 0.5368 0.7724 0.037 Uiso 0.8315(17) 1 calc R . P B 1
C32A C 0.00783(13) 0.3803(2) 0.74518(11) 0.0292(4) Uani 0.8315(17) 1 d . . P B
1
C33A C -0.03619(13) 0.2829(2) 0.68922(11) 0.0265(4) Uani 0.8315(17) 1 d . . P B
1
C34A C -0.02259(19) 0.2765(3) 0.62226(13) 0.0252(4) Uani 0.8315(17) 1 d . . P B
1
C35A C -0.07879(11) 0.3055(2) 0.89380(9) 0.0322(4) Uani 0.8315(17) 1 d . . P B
1
H35A H -0.0464 0.3887 0.9220 0.039 Uiso 0.8315(17) 1 calc R . P B 1
C36A C -0.04679(16) 0.1734(4) 0.94250(14) 0.0336(7) Uani 0.8315(17) 1 d . . P B
1
H36A H 0.0100 0.1556 0.9492 0.040 Uiso 0.8315(17) 1 calc R . P B 1
H36B H -0.0792 0.0885 0.9183 0.040 Uiso 0.8315(17) 1 calc R . P B 1
C37A C -0.05222(14) 0.1991(2) 1.01832(11) 0.0387(5) Uani 0.8315(17) 1 d . . P B
1
H37A H -0.0315 0.1143 1.0504 0.046 Uiso 0.8315(17) 1 calc R . P B 1
H37B H -0.0183 0.2822 1.0429 0.046 Uiso 0.8315(17) 1 calc R . P B 1
C38A C -0.13910(12) 0.2271(2) 1.00880(10) 0.0373(4) Uani 0.8315(17) 1 d . . P B
1
H38A H -0.1723 0.1414 0.9872 0.045 Uiso 0.8315(17) 1 calc R . P B 1
H38B H -0.1414 0.2456 1.0580 0.045 Uiso 0.8315(17) 1 calc R . P B 1
C39A C -0.1732(3) 0.3547(7) 0.95823(18) 0.0443(5) Uani 0.8315(17) 1 d . . P B 1
H39A H -0.1435 0.4420 0.9825 0.053 Uiso 0.8315(17) 1 calc R . P B 1
H39B H -0.2306 0.3677 0.9507 0.053 Uiso 0.8315(17) 1 calc R . P B 1
C40A C -0.16674(13) 0.3357(2) 0.88216(12) 0.0377(5) Uani 0.8315(17) 1 d . . P B
1
H40A H -0.2014 0.2552 0.8550 0.045 Uiso 0.8315(17) 1 calc R . P B 1
H40B H -0.1856 0.4235 0.8521 0.045 Uiso 0.8315(17) 1 calc R . P B 1
O21B O 0.0048(6) 0.4184(10) 0.8557(5) 0.0456(4) Uani 0.1685(17) 1 d . . P B 2
O22B O -0.1773(4) 0.0588(8) 0.7516(4) 0.0333(3) Uani 0.1685(17) 1 d . . P B 2
O23B O -0.0816(13) 0.065(2) 0.4365(9) 0.0309(4) Uani 0.1685(17) 1 d . . P B 2
O24B O 0.1003(15) 0.418(3) 0.5362(14) 0.0327(6) Uani 0.1685(17) 1 d . . P B 2
N21B N -0.0891(5) 0.2430(9) 0.8037(4) 0.0295(4) Uani 0.1685(17) 1 d . . P B 2
N22B N 0.007(4) 0.245(6) 0.488(2) 0.0292(6) Uani 0.1685(17) 1 d . . P B 2
H22B H 0.0192 0.2440 0.4482 0.035 Uiso 0.1685(17) 1 calc R . P B 2
C21B C -0.0309(6) 0.3406(11) 0.8034(5) 0.0323(4) Uani 0.1685(17) 1 d . . P B 2
C22B C -0.1294(5) 0.1458(9) 0.7465(5) 0.0276(4) Uani 0.1685(17) 1 d . . P B 2
C23B C -0.1088(7) 0.1490(11) 0.6798(5) 0.0260(4) Uani 0.1685(17) 1 d . . P B 2
C24B C -0.1471(7) 0.0580(13) 0.6228(6) 0.0282(4) Uani 0.1685(17) 1 d . . P B 2
H24B H -0.1872 -0.0049 0.6261 0.034 Uiso 0.1685(17) 1 calc R . P B 2
C25B C -0.1288(8) 0.0552(14) 0.5594(6) 0.0273(4) Uani 0.1685(17) 1 d . . P B 2
H25B H -0.1544 -0.0112 0.5205 0.033 Uiso 0.1685(17) 1 calc R . P B 2
C26B C -0.0723(12) 0.151(2) 0.5541(8) 0.0263(5) Uani 0.1685(17) 1 d . . P B 2
C27B C -0.0494(18) 0.146(3) 0.4888(11) 0.0266(5) Uani 0.1685(17) 1 d . . P B 2
C28B C 0.045(4) 0.346(7) 0.541(2) 0.0283(5) Uani 0.1685(17) 1 d . . P B 2
C29B C 0.0241(17) 0.348(3) 0.6078(11) 0.0273(4) Uani 0.1685(17) 1 d . . P B 2
C30B C 0.0641(12) 0.4373(19) 0.6665(8) 0.0301(4) Uani 0.1685(17) 1 d . . P B 2
H30B H 0.1042 0.5007 0.6638 0.036 Uiso 0.1685(17) 1 calc R . P B 2
C31B C 0.0458(8) 0.4352(14) 0.7308(7) 0.0312(4) Uani 0.1685(17) 1 d . . P B 2
H31B H 0.0733 0.4973 0.7712 0.037 Uiso 0.1685(17) 1 calc R . P B 2
C32B C -0.0118(8) 0.3428(13) 0.7345(6) 0.0292(4) Uani 0.1685(17) 1 d . . P B 2
C33B C -0.0524(8) 0.2506(14) 0.6758(6) 0.0265(4) Uani 0.1685(17) 1 d . . P B 2
C34B C -0.0341(11) 0.2498(19) 0.6108(7) 0.0252(4) Uani 0.1685(17) 1 d . . P B 2
C35B C -0.1102(5) 0.2335(9) 0.8711(4) 0.0322(4) Uani 0.1685(17) 1 d . . P B 2
H35B H -0.1523 0.1577 0.8620 0.039 Uiso 0.1685(17) 1 calc R . P B 2
C36B C -0.0355(9) 0.190(3) 0.9397(7) 0.0336(7) Uani 0.1685(17) 1 d . . P B 2
H36C H -0.0102 0.1034 0.9287 0.040 Uiso 0.1685(17) 1 calc R . P B 2
H36D H 0.0048 0.2680 0.9541 0.040 Uiso 0.1685(17) 1 calc R . P B 2
C37B C -0.0650(9) 0.1594(12) 1.0027(6) 0.0387(5) Uani 0.1685(17) 1 d . . P B 2
H37C H -0.1057 0.0818 0.9874 0.046 Uiso 0.1685(17) 1 calc R . P B 2
H37D H -0.0191 0.1275 1.0476 0.046 Uiso 0.1685(17) 1 calc R . P B 2
C38B C -0.1021(6) 0.2929(11) 1.0204(5) 0.0373(4) Uani 0.1685(17) 1 d . . P B 2
H38C H -0.0605 0.3685 1.0386 0.045 Uiso 0.1685(17) 1 calc R . P B 2
H38D H -0.1217 0.2716 1.0604 0.045 Uiso 0.1685(17) 1 calc R . P B 2
C39B C -0.1721(14) 0.347(4) 0.9520(9) 0.0443(5) Uani 0.1685(17) 1 d . . P B 2
H39C H -0.1933 0.4369 0.9642 0.053 Uiso 0.1685(17) 1 calc R . P B 2
H39D H -0.2161 0.2753 0.9366 0.053 Uiso 0.1685(17) 1 calc R . P B 2
C40B C -0.1438(8) 0.3733(11) 0.8875(6) 0.0377(5) Uani 0.1685(17) 1 d . . P B 2
H40C H -0.1897 0.4060 0.8427 0.045 Uiso 0.1685(17) 1 calc R . P B 2
H40D H -0.1016 0.4482 0.9016 0.045 Uiso 0.1685(17) 1 calc R . P B 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
O2 C10 1.354(2) . ?
O2 C11 1.384(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.3578(19) . ?
N1 C9 1.3888(19) . ?
N2 C1 1.3349(19) . ?
N2 C2 1.3295(18) . ?
N3 H3 0.8800 . ?
N3 C2 1.362(2) . ?
N3 C3 1.3935(18) . ?
C1 C7 1.429(2) . ?
C2 C5 1.432(2) . ?
C3 C4 1.371(2) . ?
C3 C10 1.428(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(2) . ?
C5 C6 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 C8 1.437(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(2) . ?
C9 C14A 1.447(5) . ?
C9 C14B 1.424(12) . ?
C10 C13 1.344(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.338(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(2) . ?
C13 H13 0.9500 . ?
C14A O1A 1.368(15) . ?
C14A C17A 1.344(12) . ?
O1A C15A 1.365(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.356(5) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.423(4) . ?
C17A H17A 0.9500 . ?
C14B O1B 1.36(3) . ?
C14B C17B 1.33(2) . ?
O1B C15B 1.330(11) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.347(13) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.467(11) . ?
C17B H17B 0.9500 . ?
O21A C21A 1.219(3) . ?
O22A C22A 1.214(2) . ?
O23A C27A 1.226(2) . ?
O24A C28A 1.224(3) . ?
N21A C21A 1.405(3) . ?
N21A C22A 1.399(2) . ?
N21A C35A 1.497(2) . ?
N22A H22A 0.8800 . ?
N22A C27A 1.371(2) . ?
N22A C28A 1.381(2) . ?
C21A C32A 1.490(2) . ?
C22A C23A 1.489(2) . ?
C23A C24A 1.374(2) . ?
C23A C33A 1.415(2) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.408(2) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.380(2) . ?
C26A C27A 1.483(2) . ?
C26A C34A 1.411(2) . ?
C28A C29A 1.487(2) . ?
C29A C30A 1.376(2) . ?
C29A C34A 1.416(2) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.408(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.380(3) . ?
C32A C33A 1.407(2) . ?
C33A C34A 1.416(2) . ?
C35A H35A 1.0000 . ?
C35A C36A 1.528(3) . ?
C35A C40A 1.531(3) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.535(3) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.520(3) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.518(4) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.540(3) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
O21B C21B 1.215(8) . ?
O22B C22B 1.216(8) . ?
O23B C27B 1.224(8) . ?
O24B C28B 1.224(9) . ?
N21B C21B 1.388(8) . ?
N21B C22B 1.405(8) . ?
N21B C35B 1.501(7) . ?
N22B H22B 0.8800 . ?
N22B C27B 1.373(8) . ?
N22B C28B 1.379(8) . ?
C21B C32B 1.506(8) . ?
C22B C23B 1.479(8) . ?
C23B C24B 1.358(8) . ?
C23B C33B 1.412(8) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.395(8) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.388(8) . ?
C26B C27B 1.479(8) . ?
C26B C34B 1.397(8) . ?
C28B C29B 1.491(8) . ?
C29B C30B 1.371(8) . ?
C29B C34B 1.412(8) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.410(8) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.370(8) . ?
C32B C33B 1.394(8) . ?
C33B C34B 1.423(8) . ?
C35B H35B 1.0000 . ?
C35B C36B 1.540(9) . ?
C35B C40B 1.524(8) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.538(9) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.516(9) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.523(10) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.545(10) . ?
C40B H40C 0.9900 . ?
C40B H40D 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
C10 O2 C11 106.39(14) . . ?
C1 N1 H1 125.6 . . ?
C1 N1 C9 108.83(13) . . ?
C9 N1 H1 125.6 . . ?
C2 N2 C1 112.59(12) . . ?
C2 N3 H3 125.9 . . ?
C2 N3 C3 108.18(12) . . ?
C3 N3 H3 125.9 . . ?
N1 C1 C7 108.43(13) . . ?
N2 C1 N1 124.21(13) . . ?
N2 C1 C7 127.36(14) . . ?
N2 C2 N3 124.68(13) . . ?
N2 C2 C5 126.50(14) . . ?
N3 C2 C5 108.81(13) . . ?
N3 C3 C10 121.37(14) . . ?
C4 C3 N3 109.50(14) . . ?
C4 C3 C10 129.12(14) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.84(13) . . ?
C5 C4 H4 126.1 . . ?
C4 C5 C2 105.67(13) . . ?
C6 C5 C2 118.33(14) . . ?
C6 C5 C4 135.94(14) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.56(13) . . ?
C7 C6 H6 121.2 . . ?
C1 C7 C8 105.63(13) . . ?
C6 C7 C1 117.63(14) . . ?
C6 C7 C8 136.72(14) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 C7 107.52(14) . . ?
C9 C8 H8 126.2 . . ?
N1 C9 C14A 117.8(6) . . ?
N1 C9 C14B 121.5(18) . . ?
C8 C9 N1 109.58(14) . . ?
C8 C9 C14A 132.6(6) . . ?
C8 C9 C14B 128.6(16) . . ?
O2 C10 C3 117.96(14) . . ?
C13 C10 O2 109.71(15) . . ?
C13 C10 C3 132.31(16) . . ?
O2 C11 H11 125.2 . . ?
C12 C11 O2 109.52(17) . . ?
C12 C11 H11 125.2 . . ?
C11 C12 H12 126.6 . . ?
C11 C12 C13 106.87(16) . . ?
C13 C12 H12 126.6 . . ?
C10 C13 C12 107.51(16) . . ?
C10 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
O1A C14A C9 117.6(10) . . ?
C17A C14A C9 132.2(12) . . ?
C17A C14A O1A 110.1(4) . . ?
C15A O1A C14A 105.4(4) . . ?
O1A C15A H15A 123.9 . . ?
C16A C15A O1A 112.1(3) . . ?
C16A C15A H15A 123.9 . . ?
C15A C16A H16A 127.9 . . ?
C15A C16A C17A 104.3(4) . . ?
C17A C16A H16A 127.9 . . ?
C14A C17A C16A 108.1(6) . . ?
C14A C17A H17A 126.0 . . ?
C16A C17A H17A 126.0 . . ?
O1B C14B C9 114.1(19) . . ?
C17B C14B C9 134(2) . . ?
C17B C14B O1B 111.3(10) . . ?
C15B O1B C14B 105.5(12) . . ?
O1B C15B H15B 123.1 . . ?
O1B C15B C16B 113.9(13) . . ?
C16B C15B H15B 123.1 . . ?
C15B C16B H16B 128.5 . . ?
C15B C16B C17B 102.9(11) . . ?
C17B C16B H16B 128.5 . . ?
C14B C17B C16B 106.3(12) . . ?
C14B C17B H17B 126.9 . . ?
C16B C17B H17B 126.9 . . ?
C21A N21A C35A 116.79(16) . . ?
C22A N21A C21A 123.96(14) . . ?
C22A N21A C35A 119.05(15) . . ?
C27A N22A H22A 116.1 . . ?
C27A N22A C28A 127.8(2) . . ?
C28A N22A H22A 116.1 . . ?
O21A C21A N21A 121.20(17) . . ?
O21A C21A C32A 121.25(18) . . ?
N21A C21A C32A 117.54(17) . . ?
O22A C22A N21A 121.49(17) . . ?
O22A C22A C23A 121.14(19) . . ?
N21A C22A C23A 117.37(15) . . ?
C24A C23A C22A 119.42(16) . . ?
C24A C23A C33A 120.51(15) . . ?
C33A C23A C22A 120.06(17) . . ?
C23A C24A H24A 119.9 . . ?
C23A C24A C25A 120.26(16) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A C24A 120.14(17) . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A C27A 120.02(17) . . ?
C25A C26A C34A 120.77(17) . . ?
C34A C26A C27A 119.20(17) . . ?
O23A C27A N22A 121.2(2) . . ?
O23A C27A C26A 122.8(2) . . ?
N22A C27A C26A 116.08(19) . . ?
O24A C28A N22A 120.1(3) . . ?
O24A C28A C29A 123.6(2) . . ?
N22A C28A C29A 116.3(2) . . ?
C30A C29A C28A 121.15(18) . . ?
C30A C29A C34A 120.36(18) . . ?
C34A C29A C28A 118.48(18) . . ?
C29A C30A H30A 119.8 . . ?
C29A C30A C31A 120.39(17) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.31(17) . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A C21A 119.83(17) . . ?
C31A C32A C33A 120.23(16) . . ?
C33A C32A C21A 119.94(17) . . ?
C23A C33A C34A 119.43(16) . . ?
C32A C33A C23A 120.82(16) . . ?
C32A C33A C34A 119.74(16) . . ?
C26A C34A C29A 122.16(17) . . ?
C26A C34A C33A 118.88(16) . . ?
C29A C34A C33A 118.95(16) . . ?
N21A C35A H35A 106.7 . . ?
N21A C35A C36A 111.77(16) . . ?
N21A C35A C40A 113.45(15) . . ?
C36A C35A H35A 106.7 . . ?
C36A C35A C40A 111.16(17) . . ?
C40A C35A H35A 106.7 . . ?
C35A C36A H36A 109.9 . . ?
C35A C36A H36B 109.9 . . ?
C35A C36A C37A 108.8(2) . . ?
H36A C36A H36B 108.3 . . ?
C37A C36A H36A 109.9 . . ?
C37A C36A H36B 109.9 . . ?
C36A C37A H37A 109.6 . . ?
C36A C37A H37B 109.6 . . ?
H37A C37A H37B 108.1 . . ?
C38A C37A C36A 110.50(17) . . ?
C38A C37A H37A 109.6 . . ?
C38A C37A H37B 109.6 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 108.1 . . ?
C39A C38A C37A 110.7(2) . . ?
C39A C38A H38A 109.5 . . ?
C39A C38A H38B 109.5 . . ?
C38A C39A H39A 109.2 . . ?
C38A C39A H39B 109.2 . . ?
C38A C39A C40A 111.9(3) . . ?
H39A C39A H39B 107.9 . . ?
C40A C39A H39A 109.2 . . ?
C40A C39A H39B 109.2 . . ?
C35A C40A C39A 109.4(2) . . ?
C35A C40A H40A 109.8 . . ?
C35A C40A H40B 109.8 . . ?
C39A C40A H40A 109.8 . . ?
C39A C40A H40B 109.8 . . ?
H40A C40A H40B 108.2 . . ?
C21B N21B C22B 125.5(6) . . ?
C21B N21B C35B 119.0(7) . . ?
C22B N21B C35B 115.5(7) . . ?
C27B N22B H22B 116.1 . . ?
C27B N22B C28B 127.7(11) . . ?
C28B N22B H22B 116.1 . . ?
O21B C21B N21B 123.1(8) . . ?
O21B C21B C32B 120.7(8) . . ?
N21B C21B C32B 116.2(7) . . ?
O22B C22B N21B 122.2(7) . . ?
O22B C22B C23B 120.6(7) . . ?
N21B C22B C23B 117.2(6) . . ?
C24B C23B C22B 119.1(7) . . ?
C24B C23B C33B 121.7(7) . . ?
C33B C23B C22B 119.2(8) . . ?
C23B C24B H24B 119.4 . . ?
C23B C24B C25B 121.2(8) . . ?
C25B C24B H24B 119.4 . . ?
C24B C25B H25B 120.7 . . ?
C26B C25B C24B 118.7(8) . . ?
C26B C25B H25B 120.7 . . ?
C25B C26B C27B 119.5(8) . . ?
C25B C26B C34B 121.3(8) . . ?
C34B C26B C27B 119.2(8) . . ?
O23B C27B N22B 121.3(11) . . ?
O23B C27B C26B 122.7(10) . . ?
N22B C27B C26B 115.9(9) . . ?
O24B C28B N22B 120.6(14) . . ?
O24B C28B C29B 122.7(13) . . ?
N22B C28B C29B 116.2(9) . . ?
C30B C29B C28B 120.6(9) . . ?
C30B C29B C34B 121.3(8) . . ?
C34B C29B C28B 118.0(8) . . ?
C29B C30B H30B 119.8 . . ?
C29B C30B C31B 120.4(9) . . ?
C31B C30B H30B 119.8 . . ?
C30B C31B H31B 120.2 . . ?
C32B C31B C30B 119.6(9) . . ?
C32B C31B H31B 120.2 . . ?
C31B C32B C21B 119.4(8) . . ?
C31B C32B C33B 120.9(7) . . ?
C33B C32B C21B 119.8(7) . . ?
C23B C33B C34B 117.4(7) . . ?
C32B C33B C23B 122.0(7) . . ?
C32B C33B C34B 120.5(7) . . ?
C26B C34B C29B 122.9(7) . . ?
C26B C34B C33B 119.7(8) . . ?
C29B C34B C33B 117.4(8) . . ?
N21B C35B H35B 108.2 . . ?
N21B C35B C36B 110.3(7) . . ?
N21B C35B C40B 112.6(7) . . ?
C36B C35B H35B 108.2 . . ?
C40B C35B H35B 108.2 . . ?
C40B C35B C36B 109.2(9) . . ?
C35B C36B H36C 110.4 . . ?
C35B C36B H36D 110.4 . . ?
H36C C36B H36D 108.6 . . ?
C37B C36B C35B 106.8(9) . . ?
C37B C36B H36C 110.4 . . ?
C37B C36B H36D 110.4 . . ?
C36B C37B H37C 109.6 . . ?
C36B C37B H37D 109.6 . . ?
H37C C37B H37D 108.1 . . ?
C38B C37B C36B 110.2(10) . . ?
C38B C37B H37C 109.6 . . ?
C38B C37B H37D 109.6 . . ?
C37B C38B H38C 109.4 . . ?
C37B C38B H38D 109.4 . . ?
C37B C38B C39B 111.1(11) . . ?
H38C C38B H38D 108.0 . . ?
C39B C38B H38C 109.4 . . ?
C39B C38B H38D 109.4 . . ?
C38B C39B H39C 109.6 . . ?
C38B C39B H39D 109.6 . . ?
C38B C39B C40B 110.3(11) . . ?
H39C C39B H39D 108.1 . . ?
C40B C39B H39C 109.6 . . ?
C40B C39B H39D 109.6 . . ?
C35B C40B C39B 108.2(11) . . ?
C35B C40B H40C 110.1 . . ?
C35B C40B H40D 110.1 . . ?
C39B C40B H40C 110.1 . . ?
C39B C40B H40D 110.1 . . ?
H40C C40B H40D 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O23A 0.88 2.09 2.931(2) 159.2 .
N1 H1 O23B 0.88 1.81 2.656(14) 160.6 .
N22A H22A N2 0.88 1.94 2.821(3) 178.6 .
N22B H22B N2 0.88 1.84 2.720(15) 175.1 .

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
O2 C10 C13 C12 0.67(19) . . . . ?
O2 C11 C12 C13 -0.3(2) . . . . ?
N1 C1 C7 C6 -178.27(13) . . . . ?
N1 C1 C7 C8 0.68(16) . . . . ?
N1 C9 C14A O1A -176.4(10) . . . . ?
N1 C9 C14A C17A 5(2) . . . . ?
N1 C9 C14B O1B -18(6) . . . . ?
N1 C9 C14B C17B 164(6) . . . . ?
N2 C1 C7 C6 1.3(2) . . . . ?
N2 C1 C7 C8 -179.76(14) . . . . ?
N2 C2 C5 C4 179.37(14) . . . . ?
N2 C2 C5 C6 1.6(2) . . . . ?
N3 C2 C5 C4 0.24(16) . . . . ?
N3 C2 C5 C6 -177.53(13) . . . . ?
N3 C3 C4 C5 0.73(17) . . . . ?
N3 C3 C10 O2 -1.6(2) . . . . ?
N3 C3 C10 C13 -179.45(16) . . . . ?
C1 N1 C9 C8 0.54(17) . . . . ?
C1 N1 C9 C14A 179.5(10) . . . . ?
C1 N1 C9 C14B -174(3) . . . . ?
C1 N2 C2 N3 177.77(13) . . . . ?
C1 N2 C2 C5 -1.2(2) . . . . ?
C1 C7 C8 C9 -0.35(16) . . . . ?
C2 N2 C1 N1 179.25(13) . . . . ?
C2 N2 C1 C7 -0.2(2) . . . . ?
C2 N3 C3 C4 -0.59(16) . . . . ?
C2 N3 C3 C10 178.89(13) . . . . ?
C2 C5 C6 C7 -0.4(2) . . . . ?
C3 N3 C2 N2 -178.95(13) . . . . ?
C3 N3 C2 C5 0.20(16) . . . . ?
C3 C4 C5 C2 -0.59(16) . . . . ?
C3 C4 C5 C6 176.58(17) . . . . ?
C3 C10 C13 C12 178.62(16) . . . . ?
C4 C3 C10 O2 177.73(15) . . . . ?
C4 C3 C10 C13 -0.1(3) . . . . ?
C4 C5 C6 C7 -177.31(16) . . . . ?
C5 C6 C7 C1 -0.8(2) . . . . ?
C5 C6 C7 C8 -179.36(16) . . . . ?
C6 C7 C8 C9 178.29(17) . . . . ?
C7 C8 C9 N1 -0.10(17) . . . . ?
C7 C8 C9 C14A -178.8(12) . . . . ?
C7 C8 C9 C14B 174(3) . . . . ?
C8 C9 C14A O1A 2(2) . . . . ?
C8 C9 C14A C17A -176.3(12) . . . . ?
C8 C9 C14B O1B 169(3) . . . . ?
C8 C9 C14B C17B -9(9) . . . . ?
C9 N1 C1 N2 179.67(13) . . . . ?
C9 N1 C1 C7 -0.76(16) . . . . ?
C9 C14A O1A C15A -178.2(12) . . . . ?
C9 C14A C17A C16A 178.0(16) . . . . ?
C9 C14B O1B C15B -177(4) . . . . ?
C9 C14B C17B C16B 177(6) . . . . ?
C10 O2 C11 C12 0.67(19) . . . . ?
C10 C3 C4 C5 -178.69(15) . . . . ?
C11 O2 C10 C3 -179.10(14) . . . . ?
C11 O2 C10 C13 -0.82(18) . . . . ?
C11 C12 C13 C10 -0.2(2) . . . . ?
C14A C9 C14B O1B 41(25) . . . . ?
C14A C9 C14B C17B -136(36) . . . . ?
C14A O1A C15A C16A -0.5(10) . . . . ?
O1A C14A C17A C16A -0.7(16) . . . . ?
O1A C15A C16A C17A 0.1(4) . . . . ?
C15A C16A C17A C14A 0.4(10) . . . . ?
C17A C14A O1A C15A 0.7(15) . . . . ?
C14B C9 C14A O1A 59(28) . . . . ?
C14B C9 C14A C17A -119(31) . . . . ?
C14B O1B C15B C16B -2(4) . . . . ?
O1B C14B C17B C16B 0(5) . . . . ?
O1B C15B C16B C17B 1.8(17) . . . . ?
C15B C16B C17B C14B -1(3) . . . . ?
C17B C14B O1B C15B 2(5) . . . . ?
O21A C21A C32A C31A -3.6(3) . . . . ?
O21A C21A C32A C33A 176.4(2) . . . . ?
O22A C22A C23A C24A 2.1(3) . . . . ?
O22A C22A C23A C33A -176.96(19) . . . . ?
O24A C28A C29A C30A -3.0(19) . . . . ?
O24A C28A C29A C34A 177.7(11) . . . . ?
N21A C21A C32A C31A 177.0(2) . . . . ?
N21A C21A C32A C33A -3.0(3) . . . . ?
N21A C22A C23A C24A -177.88(17) . . . . ?
N21A C22A C23A C33A 3.1(3) . . . . ?
N21A C35A C36A C37A 172.38(19) . . . . ?
N21A C35A C40A C39A -175.7(3) . . . . ?
N22A C28A C29A C30A 178.0(11) . . . . ?
N22A C28A C29A C34A -1.4(18) . . . . ?
C21A N21A C22A O22A 173.53(17) . . . . ?
C21A N21A C22A C23A -6.5(3) . . . . ?
C21A N21A C35A C36A -107.7(2) . . . . ?
C21A N21A C35A C40A 125.60(18) . . . . ?
C21A C32A C33A C23A -0.1(4) . . . . ?
C21A C32A C33A C34A -179.1(2) . . . . ?
C22A N21A C21A O21A -172.89(18) . . . . ?
C22A N21A C21A C32A 6.5(3) . . . . ?
C22A N21A C35A C36A 67.3(2) . . . . ?
C22A N21A C35A C40A -59.4(2) . . . . ?
C22A C23A C24A C25A -178.97(18) . . . . ?
C22A C23A C33A C32A 0.0(3) . . . . ?
C22A C23A C33A C34A 179.0(2) . . . . ?
C23A C24A C25A C26A 0.2(4) . . . . ?
C23A C33A C34A C26A -0.3(5) . . . . ?
C23A C33A C34A C29A -179.4(4) . . . . ?
C24A C23A C33A C32A -179.0(2) . . . . ?
C24A C23A C33A C34A 0.0(4) . . . . ?
C24A C25A C26A C27A 177.9(4) . . . . ?
C24A C25A C26A C34A -0.5(5) . . . . ?
C25A C26A C27A O23A 0.0(8) . . . . ?
C25A C26A C27A N22A -179.0(8) . . . . ?
C25A C26A C34A C29A 179.6(4) . . . . ?
C25A C26A C34A C33A 0.6(6) . . . . ?
C27A N22A C28A O24A -176.8(13) . . . . ?
C27A N22A C28A C29A 2(2) . . . . ?
C27A C26A C34A C29A 1.2(8) . . . . ?
C27A C26A C34A C33A -177.9(4) . . . . ?
C28A N22A C27A O23A 179.7(14) . . . . ?
C28A N22A C27A C26A -1(2) . . . . ?
C28A C29A C30A C31A -178.4(8) . . . . ?
C28A C29A C34A C26A -0.2(11) . . . . ?
C28A C29A C34A C33A 178.8(8) . . . . ?
C29A C30A C31A C32A -0.3(6) . . . . ?
C30A C29A C34A C26A -179.5(5) . . . . ?
C30A C29A C34A C33A -0.5(8) . . . . ?
C30A C31A C32A C21A 179.4(3) . . . . ?
C30A C31A C32A C33A -0.6(4) . . . . ?
C31A C32A C33A C23A 179.9(2) . . . . ?
C31A C32A C33A C34A 0.9(4) . . . . ?
C32A C33A C34A C26A 178.7(3) . . . . ?
C32A C33A C34A C29A -0.4(6) . . . . ?
C33A C23A C24A C25A 0.0(3) . . . . ?
C34A C26A C27A O23A 178.4(5) . . . . ?
C34A C26A C27A N22A -0.5(11) . . . . ?
C34A C29A C30A C31A 0.8(8) . . . . ?
C35A N21A C21A O21A 1.9(3) . . . . ?
C35A N21A C21A C32A -178.74(16) . . . . ?
C35A N21A C22A O22A -1.1(3) . . . . ?
C35A N21A C22A C23A 178.80(15) . . . . ?
C35A C36A C37A C38A 59.4(3) . . . . ?
C36A C35A C40A C39A 57.4(4) . . . . ?
C36A C37A C38A C39A -57.9(4) . . . . ?
C37A C38A C39A C40A 55.9(5) . . . . ?
C38A C39A C40A C35A -55.1(5) . . . . ?
C40A C35A C36A C37A -59.7(3) . . . . ?
O21B C21B C32B C31B -1(2) . . . . ?
O21B C21B C32B C33B 178.7(14) . . . . ?
O22B C22B C23B C24B 3.2(18) . . . . ?
O22B C22B C23B C33B -179.5(12) . . . . ?
O24B C28B C29B C30B 3(10) . . . . ?
O24B C28B C29B C34B -173(6) . . . . ?
N21B C21B C32B C31B -179.1(13) . . . . ?
N21B C21B C32B C33B 0(2) . . . . ?
N21B C22B C23B C24B -179.1(12) . . . . ?
N21B C22B C23B C33B -1.8(17) . . . . ?
N21B C35B C36B C37B -171.2(11) . . . . ?
N21B C35B C40B C39B 173.8(14) . . . . ?
N22B C28B C29B C30B 175(6) . . . . ?
N22B C28B C29B C34B -1(9) . . . . ?
C21B N21B C22B O22B 176.8(9) . . . . ?
C21B N21B C22B C23B -0.9(16) . . . . ?
C21B N21B C35B C36B -61.2(14) . . . . ?
C21B N21B C35B C40B 61.1(12) . . . . ?
C21B C32B C33B C23B -3(2) . . . . ?
C21B C32B C33B C34B -179.0(15) . . . . ?
C22B N21B C21B O21B -176.6(11) . . . . ?
C22B N21B C21B C32B 1.6(17) . . . . ?
C22B N21B C35B C36B 116.6(13) . . . . ?
C22B N21B C35B C40B -121.2(10) . . . . ?
C22B C23B C24B C25B -178.8(11) . . . . ?
C22B C23B C33B C32B 4(2) . . . . ?
C22B C23B C33B C34B 179.8(15) . . . . ?
C23B C24B C25B C26B -2(3) . . . . ?
C23B C33B C34B C26B 1(3) . . . . ?
C23B C33B C34B C29B -178(2) . . . . ?
C24B C23B C33B C32B -178.9(15) . . . . ?
C24B C23B C33B C34B -3(2) . . . . ?
C24B C25B C26B C27B 177(2) . . . . ?
C24B C25B C26B C34B 0(3) . . . . ?
C25B C26B C27B O23B 4(5) . . . . ?
C25B C26B C27B N22B 180(4) . . . . ?
C25B C26B C34B C29B 179(3) . . . . ?
C25B C26B C34B C33B 1(4) . . . . ?
C27B N22B C28B O24B 172(7) . . . . ?
C27B N22B C28B C29B 0(13) . . . . ?
C27B C26B C34B C29B 2(5) . . . . ?
C27B C26B C34B C33B -177(2) . . . . ?
C28B N22B C27B O23B 178(7) . . . . ?
C28B N22B C27B C26B 2(11) . . . . ?
C28B C29B C30B C31B -178(4) . . . . ?
C28B C29B C34B C26B 0(6) . . . . ?
C28B C29B C34B C33B 179(4) . . . . ?
C29B C30B C31B C32B 0(4) . . . . ?
C30B C29B C34B C26B -176(3) . . . . ?
C30B C29B C34B C33B 3(5) . . . . ?
C30B C31B C32B C21B 179.8(15) . . . . ?
C30B C31B C32B C33B 0(3) . . . . ?
C31B C32B C33B C23B 176.4(14) . . . . ?
C31B C32B C33B C34B 1(3) . . . . ?
C32B C33B C34B C26B 177(2) . . . . ?
C32B C33B C34B C29B -2(3) . . . . ?
C33B C23B C24B C25B 4(2) . . . . ?
C34B C26B C27B O23B -178(3) . . . . ?
C34B C26B C27B N22B -3(6) . . . . ?
C34B C29B C30B C31B -2(5) . . . . ?
C35B N21B C21B O21B 0.8(17) . . . . ?
C35B N21B C21B C32B 179.0(9) . . . . ?
C35B N21B C22B O22B -0.8(14) . . . . ?
C35B N21B C22B C23B -178.4(8) . . . . ?
C35B C36B C37B C38B -61.3(17) . . . . ?
C36B C35B C40B C39B -63.4(16) . . . . ?
C36B C37B C38B C39B 58.2(17) . . . . ?
C37B C38B C39B C40B -56(2) . . . . ?
C38B C39B C40B C35B 58(2) . . . . ?
C40B C35B C36B C37B 64.6(16) . . . . ?



_database_code_depnum_ccdc_archive 'CCDC 1008324'
