# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_jl095
_audit_block_doi                 10.5517/cc13y136
_database_code_depnum_ccdc_archive 'CCDC 1040797'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5SC02385H 2016
_audit_update_record             
;
2014-12-23 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_THETM01_jl095               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The structure crystallizes in P-1 with Z'= 3 and Z = 6.
Each molecule has two flexible 8 carbon chains which were found 
disordered, and were modeled. Several strong restraints/
constraints were needed to keep the bond distances, angles,
and thermal ellipsoids meaningful. Some of the carbon atoms
showed further disorder - no efforts were made to model this. 

No observable reflections were found, as expected from the above
severe disorder, above 40 degrees two-theta. For integration, a 
resolution limit of 1.0 Angstrom was used.
;
_vrf_DIFMX01_jl095               
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: The structure crystallizes in P-1 with Z'= 3 and Z = 6.
Each molecule has two flexible 8 carbon chains which were found 
disordered, and were modeled. Several strong restraints/
constraints were needed to keep the bond distances, angles,
and thermal ellipsoids meaningful. 

Some of the Q-peaks indicated further disorder - no efforts 
were made to model this. 

;
_vrf_PLAT027_jl095               
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      20.00 Degree
RESPONSE: The structure crystallizes in P-1 with Z'= 3 and Z = 6.
Each molecule has two flexible 8 carbon chains which were found 
disordered, and were modeled. Several strong restraints/
constraints were needed to keep the bond distances, angles,
and thermal ellipsoids meaningful. Some of the carbon atoms
showed further disorder - no efforts were made to model this. 

No observable reflections were found, as expected from the above
severe disorder, above 40 degrees two-theta. For integration, a 
resolution limit of 1.0 Angstrom was used.
;
_vrf_PLAT097_jl095               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.75 eA-3  
RESPONSE: The structure crystallizes in P-1 with Z'= 3 and Z = 6.
Each molecule has two flexible 8 carbon chains which were found 
disordered, and were modeled. Several strong restraints/
constraints were needed to keep the bond distances, angles,
and thermal ellipsoids meaningful. 

Some of the Q-peaks indicated further disorder - no efforts 
were made to model this. 
;
_vrf_PLAT220_jl095               
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE: The structure crystallizes in P-1 with Z'= 3 and Z = 6.
Each molecule has two flexible 8 carbon chains which were found 
disordered, and were modeled. Several strong restraints/
constraints were needed to keep the bond distances, angles,
and thermal ellipsoids meaningful. 

Some of the Q-peaks and larger thermal ellipsoids of end
carbon atoms indicated further disorder - no efforts 
were made to model this. 
;
_vrf_PLAT222_jl095               
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        7.2 Ratio 
RESPONSE: The structure crystallizes in P-1 with Z'= 3 and Z = 6.
Each molecule has two flexible 8 carbon chains which were found 
disordered, and were modeled. Several strong restraints/
constraints were needed to keep the bond distances, angles,
and thermal ellipsoids meaningful. 

Some of the Q-peaks and larger thermal ellipsoids of end
carbon atoms indicated further disorder - no efforts 
were made to model this. 
;
_vrf_PLAT234_jl095               
;
PROBLEM: Large Hirshfeld Difference C43D   --  C44D    ..       0.26 Ang.  
RESPONSE: The structure crystallizes in P-1 with Z'= 3 and Z = 6.
Each molecule has two flexible 8 carbon chains which were found 
disordered, and were modeled. Several strong restraints/
constraints were needed to keep the bond distances, angles,
and thermal ellipsoids meaningful. 

Some of the Q-peaks and larger thermal ellipsoids of end
carbon atoms indicated further disorder - no efforts 
were made to model this. 
;
# end Validation Reply Form




_audit_creation_date             2014-08-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
6,9-dimethyl-16-(1-octylnonyl)-16H-dinaphtho[1,2-b:2',1'-h]-carbazole
_chemical_formula_moiety         'C47 H55 N'
_chemical_formula_sum            'C47 H55 N'
_chemical_formula_weight         633.92
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.501(4)
_cell_length_b                   20.180(6)
_cell_length_c                   22.027(7)
_cell_angle_alpha                62.892(4)
_cell_angle_beta                 84.149(4)
_cell_angle_gamma                77.270(4)
_cell_volume                     5597(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      20.718
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0766 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.8665.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.056
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.000
_diffrn_reflns_theta_max         20.870
_diffrn_reflns_theta_min         1.039
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8249
_reflns_number_total             11763
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0126(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         11763
_refine_ls_number_restraints     551
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0916
_refine_ls_restrained_S_all      1.130
_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)+(0.1117P)²+12.1125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2748
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C4G, C4F}
{C3G, C3F}
3. Restrained distances
 N1F-C4F \\sim N1F-C4G
 with sigma of 0.005
 C3G-C2F \\sim C3F-C2F
 with sigma of 0.005
4. Rigid bond restraints
 C44C, C44D, C45D, C45C, C46C, C46D, C47D, C47C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C40A) = Uanis(C40)
Uanis(C41) = Uanis(C41A)
Uanis(C42A) = Uanis(C42)
Uanis(C43A) = Uanis(C43)
Uanis(C44A) = Uanis(C44)
Uanis(C45A) = Uanis(C45)
Uanis(C46A) = Uanis(C46)
Uanis(C47A) = Uanis(C47)
Uanis(C32C) = Uanis(C32D)
Uanis(C33C) = Uanis(C33D)
Uanis(C34C) = Uanis(C34D)
Uanis(C35C) = Uanis(C35D)
Uanis(C36C) = Uanis(C36D)
Uanis(C37C) = Uanis(C37D)
Uanis(C38C) = Uanis(C38D)
Uanis(C39C) = Uanis(C39D)
Uanis(C40C) = Uanis(C40D)
Uanis(C41C) = Uanis(C41D)
Uanis(C42C) = Uanis(C42D)
Uanis(C43C) = Uanis(C43D)
Uanis(C44C) = Uanis(C44D)
Uanis(C45C) = Uanis(C45D)
Uanis(C46D) = Uanis(C46C)
Uanis(C47D) = Uanis(C47C)
Uanis(C32G) = Uanis(C32F)
Uanis(C33F) = Uanis(C33G)
Uanis(C34F) = Uanis(C34G)
Uanis(C35G) = Uanis(C35F)
Uanis(C36G) = Uanis(C36F)
Uanis(C37G) = Uanis(C37F)
Uanis(C38G) = Uanis(C38F)
Uanis(C39G) = Uanis(C39F)
Uanis(C3F) = Uanis(C4F) = Uanis(C18F) = Uanis(C19F) = Uanis(C20F) = Uanis(C21F)
= Uanis(C22F) = Uanis(C23F) = Uanis(C24F) = Uanis(C25F) = Uanis(C26F) =
Uanis(C27F) = Uanis(C28F) = Uanis(C29F) = Uanis(C30F) = Uanis(C3G) = Uanis(C4G)
= Uanis(C18G) = Uanis(C19G) = Uanis(C20G) = Uanis(C21G) = Uanis(C22G) =
Uanis(C23G) = Uanis(C24G) = Uanis(C25G) = Uanis(C26G) = Uanis(C27G) =
Uanis(C28G) = Uanis(C29G) = Uanis(C30G)
6. Rigid body (RIGU) restrains
 C44C, C44D, C45D, C45C, C46C, C46D, C47D, C47C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C32, C33, C34, C35, C36, C37, C38, C39}
as
{C40, C41, C42, C43, C44, C45, C46, C47}
{C32, C33, C34, C35, C36, C37, C38, C39}
as
{C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A}
{C32, C33, C34, C35, C36, C37, C38, C39}
as
{C32C, C33C, C34C, C35C, C36C, C37C, C38C, C39C}
{C32, C33, C34, C35, C36, C37, C38, C39}
as
{C40C, C41C, C42C, C43C, C44C, C45C, C46C, C47C}
{C32, C33, C34, C35, C36, C37, C38, C39}
as
{C32D, C33D, C34D, C35D, C36D, C37D, C38D, C39D}
{C32, C33, C34, C35, C36, C37, C38, C39}
as
{C40D, C41D, C42D, C43D, C44D, C45D, C46D, C47D}
{C3F, C4F, C18F, C19F, C20F, C21F, C22F, C23F, C24F, C25F, C26F, C27F, C28F,
C29F, C30F}
as
{C3G, C4G, C18G, C19G, C20G, C21G, C22G, C23G, C24G, C25G, C26G, C27G, C28G,
C29G, C30G}
{C32, C33, C34, C35, C36, C37, C38, C39}
as
{C32F, C33F, C34F, C35F, C36F, C37F, C38F, C39F}
{C32, C33, C34, C35, C36, C37, C38, C39}
as
{C32G, C33G, C34G, C35G, C36G, C37G, C38G, C39G}
8. Others
 Sof(H31D)=Sof(C40A)=Sof(H40I)=Sof(H40J)=Sof(C41A)=Sof(H41I)=Sof(H41J)=
 Sof(C42A)=Sof(H42I)=Sof(H42J)=Sof(C43A)=Sof(H43I)=Sof(H43J)=Sof(C44A)=
 Sof(H44I)=Sof(H44J)=Sof(C45A)=Sof(H45I)=Sof(H45J)=Sof(C46A)=Sof(H46I)=
 Sof(H46J)=Sof(C47A)=Sof(H47M)=Sof(H47N)=Sof(H47O)=1-FVAR(1)
 Sof(H31)=Sof(C40)=Sof(H40G)=Sof(H40H)=Sof(C41)=Sof(H41G)=Sof(H41H)=Sof(C42)=
 Sof(H42G)=Sof(H42H)=Sof(C43)=Sof(H43G)=Sof(H43H)=Sof(C44)=Sof(H44G)=Sof(H44H)=
 Sof(C45)=Sof(H45G)=Sof(H45H)=Sof(C46)=Sof(H46G)=Sof(H46H)=Sof(C47)=Sof(H47J)=
 Sof(H47K)=Sof(H47L)=FVAR(1)
 Sof(H31A)=Sof(C32D)=Sof(H32C)=Sof(H32D)=Sof(C33D)=Sof(H33C)=Sof(H33D)=
 Sof(C34D)=Sof(H34C)=Sof(H34D)=Sof(C35D)=Sof(H35C)=Sof(H35D)=Sof(C36D)=
 Sof(H36C)=Sof(H36D)=Sof(C37D)=Sof(H37C)=Sof(H37D)=Sof(C38D)=Sof(H38C)=
 Sof(H38D)=Sof(C39D)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(2)
 Sof(H31C)=Sof(C32C)=Sof(H32A)=Sof(H32B)=Sof(C33C)=Sof(H33A)=Sof(H33B)=
 Sof(C34C)=Sof(H34A)=Sof(H34B)=Sof(C35C)=Sof(H35A)=Sof(H35B)=Sof(C36C)=
 Sof(H36A)=Sof(H36B)=Sof(C37C)=Sof(H37A)=Sof(H37B)=Sof(C38C)=Sof(H38A)=
 Sof(H38B)=Sof(C39C)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(2)
 Sof(C40D)=Sof(H40C)=Sof(H40D)=Sof(C41D)=Sof(H41C)=Sof(H41D)=Sof(C42D)=
 Sof(H42C)=Sof(H42D)=Sof(C43D)=Sof(H43C)=Sof(H43D)=Sof(C44D)=Sof(H44C)=
 Sof(H44D)=Sof(C45D)=Sof(H45C)=Sof(H45D)=Sof(C46D)=Sof(H46C)=Sof(H46D)=
 Sof(C47D)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(3)
 Sof(C40C)=Sof(H40A)=Sof(H40B)=Sof(C41C)=Sof(H41A)=Sof(H41B)=Sof(C42C)=
 Sof(H42A)=Sof(H42B)=Sof(C43C)=Sof(H43A)=Sof(H43B)=Sof(C44C)=Sof(H44A)=
 Sof(H44B)=Sof(C45C)=Sof(H45A)=Sof(H45B)=Sof(C46C)=Sof(H46A)=Sof(H46B)=
 Sof(C47C)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(3)
 Sof(H31B)=Sof(C32G)=Sof(H32G)=Sof(H32H)=Sof(C33G)=Sof(H33G)=Sof(H33H)=
 Sof(C34G)=Sof(H34G)=Sof(H34H)=Sof(C35G)=Sof(H35G)=Sof(H35H)=Sof(C36G)=
 Sof(H36G)=Sof(H36H)=Sof(C37G)=Sof(H37G)=Sof(H37H)=Sof(C38G)=Sof(H38G)=
 Sof(H38H)=Sof(C39G)=Sof(H39J)=Sof(H39K)=Sof(H39L)=1-FVAR(4)
 Sof(H31F)=Sof(C32F)=Sof(H32E)=Sof(H32F)=Sof(C33F)=Sof(H33E)=Sof(H33F)=
 Sof(C34F)=Sof(H34E)=Sof(H34F)=Sof(C35F)=Sof(H35E)=Sof(H35F)=Sof(C36F)=
 Sof(H36E)=Sof(H36F)=Sof(C37F)=Sof(H37E)=Sof(H37F)=Sof(C38F)=Sof(H38E)=
 Sof(H38F)=Sof(C39F)=Sof(H39G)=Sof(H39H)=Sof(H39I)=FVAR(4)
 Sof(C3G)=Sof(C4G)=Sof(C18G)=Sof(H18G)=Sof(C19G)=Sof(C20G)=Sof(C21G)=Sof(H21G)=
 Sof(C22G)=Sof(C23G)=Sof(C24G)=Sof(H24G)=Sof(C25G)=Sof(C26G)=Sof(H26G)=
 Sof(H26H)=Sof(H26I)=Sof(C27G)=Sof(H27G)=Sof(C28G)=Sof(H28G)=Sof(C29G)=
 Sof(H29G)=Sof(C30G)=Sof(H30G)=1-FVAR(5)
 Sof(C3F)=Sof(C4F)=Sof(C18F)=Sof(H18F)=Sof(C19F)=Sof(C20F)=Sof(C21F)=Sof(H21F)=
 Sof(C22F)=Sof(C23F)=Sof(C24F)=Sof(H24F)=Sof(C25F)=Sof(C26F)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C27F)=Sof(H27F)=Sof(C28F)=Sof(H28F)=Sof(C29F)=
 Sof(H29F)=Sof(C30F)=Sof(H30F)=FVAR(5)
9.a Ternary CH refined with riding coordinates:
 C31(H31), C31(H31D), C31C(H31C), C31C(H31A), C31F(H31F), C31F(H31B)
9.b Secondary CH2 refined with riding coordinates:
 C32(H32I,H32J), C33(H33I,H33J), C34(H34I,H34J), C35(H35I,H35J), C36(H36I,
 H36J), C37(H37I,H37J), C38(H38I,H38J), C40(H40G,H40H), C41(H41G,H41H),
 C42(H42G,H42H), C43(H43G,H43H), C44(H44G,H44H), C45(H45G,H45H), C46(H46G,H46H),
  C40A(H40I,H40J), C41A(H41I,H41J), C42A(H42I,H42J), C43A(H43I,H43J), C44A(H44I,
 H44J), C45A(H45I,H45J), C46A(H46I,H46J), C32C(H32A,H32B), C33C(H33A,H33B),
 C34C(H34A,H34B), C35C(H35A,H35B), C36C(H36A,H36B), C37C(H37A,H37B), C38C(H38A,
 H38B), C40C(H40A,H40B), C41C(H41A,H41B), C42C(H42A,H42B), C43C(H43A,H43B),
 C44C(H44A,H44B), C45C(H45A,H45B), C46C(H46A,H46B), C32D(H32C,H32D), C33D(H33C,
 H33D), C34D(H34C,H34D), C35D(H35C,H35D), C36D(H36C,H36D), C37D(H37C,H37D),
 C38D(H38C,H38D), C40D(H40C,H40D), C41D(H41C,H41D), C42D(H42C,H42D), C43D(H43C,
 H43D), C44D(H44C,H44D), C45D(H45C,H45D), C46D(H46C,H46D), C32F(H32E,H32F),
 C33F(H33E,H33F), C34F(H34E,H34F), C35F(H35E,H35F), C36F(H36E,H36F), C37F(H37E,
 H37F), C38F(H38E,H38F), C32G(H32G,H32H), C33G(H33G,H33H), C34G(H34G,H34H),
 C35G(H35G,H35H), C36G(H36G,H36H), C37G(H37G,H37H), C38G(H38G,H38H), C40F(H40E,
 H40F), C41F(H41E,H41F), C42F(H42E,H42F), C43F(H43E,H43F), C44F(H44E,H44F),
 C45F(H45E,H45F), C46F(H46E,H46F)
9.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C5C(H5C), C8C(H8C),
  C11C(H11C), C14C(H14C), C15C(H15C), C16C(H16C), C17C(H17C), C18C(H18C),
 C21C(H21C), C24C(H24C), C27C(H27C), C28C(H28C), C29C(H29C), C30C(H30C),
 C5F(H5F), C8F(H8F), C11F(H11F), C14F(H14F), C15F(H15F), C16F(H16F), C17F(H17F),
  C18F(H18F), C21F(H21F), C24F(H24F), C27F(H27F), C28F(H28F), C29F(H29F),
 C30F(H30F), C18G(H18G), C21G(H21G), C24G(H24G), C27G(H27G), C28G(H28G),
 C29G(H29G), C30G(H30G)
9.d Idealised Me refined as rotating group:
 C13(H13G,H13H,H13I), C26(H26J,H26K,H26L), C39(H39M,H39N,H39O), C47(H47J,H47K,
 H47L), C47A(H47M,H47N,H47O), C13C(H13A,H13B,H13C), C26C(H26A,H26B,H26C),
 C39C(H39A,H39B,H39C), C47C(H47A,H47B,H47C), C39D(H39D,H39E,H39F), C47D(H47D,
 H47E,H47F), C13F(H13D,H13E,H13F), C26F(H26D,H26E,H26F), C26G(H26G,H26H,H26I),
 C39F(H39G,H39H,H39I), C39G(H39J,H39K,H39L), C47F(H47G,H47H,H47I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0726(3) 0.8296(2) 0.0406(2) 0.0455(13) Uani 1 1 d . . . . .
C1 C 0.1336(4) 0.8749(3) 0.0384(3) 0.0414(15) Uani 1 1 d . . . . .
C2 C 0.1120(4) 0.9461(3) -0.0195(3) 0.0373(14) Uani 1 1 d . . . . .
C3 C 0.0334(4) 0.9440(3) -0.0536(3) 0.0392(15) Uani 1 1 d . . . . .
C4 C 0.0124(4) 0.8703(3) -0.0160(3) 0.0417(15) Uani 1 1 d . . . . .
C5 C 0.2066(4) 0.8590(3) 0.0818(3) 0.0390(14) Uani 1 1 d . . . . .
H5 H 0.2202 0.8109 0.1205 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2601(4) 0.9136(3) 0.0688(3) 0.0383(14) Uani 1 1 d . . . . .
C7 C 0.2411(4) 0.9851(3) 0.0093(3) 0.0391(14) Uani 1 1 d . . . . .
C8 C 0.1655(4) 0.9997(3) -0.0324(3) 0.0424(15) Uani 1 1 d . . . . .
H8 H 0.1505 1.0479 -0.0708 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3377(4) 0.8993(3) 0.1127(3) 0.0416(15) Uani 1 1 d . . . . .
C10 C 0.3958(4) 0.9526(3) 0.0942(3) 0.0457(16) Uani 1 1 d . . . . .
C11 C 0.3753(4) 1.0220(3) 0.0336(3) 0.0500(16) Uani 1 1 d . . . . .
H11 H 0.4157 1.0574 0.0209 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3008(4) 1.0393(3) -0.0065(3) 0.0446(15) Uani 1 1 d . . . . .
C13 C 0.2781(5) 1.1149(3) -0.0690(3) 0.0597(18) Uani 1 1 d . . . . .
H13G H 0.2814 1.1064 -0.1096 0.090 Uiso 1 1 calc R U . . .
H13H H 0.3238 1.1460 -0.0731 0.090 Uiso 1 1 calc R U . . .
H13I H 0.2142 1.1412 -0.0646 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3560(4) 0.8331(3) 0.1754(3) 0.0470(16) Uani 1 1 d . . . . .
H14 H 0.3163 0.7969 0.1897 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4307(4) 0.8203(4) 0.2159(3) 0.0530(17) Uani 1 1 d . . . . .
H15 H 0.4421 0.7755 0.2578 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4891(5) 0.8724(4) 0.1960(3) 0.0590(18) Uani 1 1 d . . . . .
H16 H 0.5409 0.8630 0.2239 0.071 Uiso 1 1 calc R U . . .
C17 C 0.4723(5) 0.9374(4) 0.1362(3) 0.0551(17) Uani 1 1 d . . . . .
H17 H 0.5129 0.9729 0.1227 0.066 Uiso 1 1 calc R U . . .
C18 C -0.0594(4) 0.8501(3) -0.0363(3) 0.0461(16) Uani 1 1 d . . . . .
H18 H -0.0729 0.8007 -0.0106 0.055 Uiso 1 1 calc R U . . .
C19 C -0.1122(4) 0.9018(3) -0.0943(3) 0.0432(15) Uani 1 1 d . . . . .
C20 C -0.0918(4) 0.9766(3) -0.1324(3) 0.0410(15) Uani 1 1 d . . . . .
C21 C -0.0181(4) 0.9947(3) -0.1108(3) 0.0444(15) Uani 1 1 d . . . . .
H21 H -0.0031 1.0436 -0.1364 0.053 Uiso 1 1 calc R U . . .
C22 C -0.1896(4) 0.8827(4) -0.1164(3) 0.0491(16) Uani 1 1 d . . . . .
C23 C -0.2440(4) 0.9376(4) -0.1732(3) 0.0505(17) Uani 1 1 d . . . . .
C24 C -0.2212(4) 1.0108(4) -0.2091(3) 0.0507(17) Uani 1 1 d . . . . .
H24 H -0.2593 1.0478 -0.2469 0.061 Uiso 1 1 calc R U . . .
C25 C -0.1471(4) 1.0304(3) -0.1920(3) 0.0480(16) Uani 1 1 d . . . . .
C26 C -0.1253(5) 1.1077(4) -0.2329(3) 0.0603(18) Uani 1 1 d . . . . .
H26J H -0.1310 1.1336 -0.2040 0.090 Uiso 1 1 calc R U . . .
H26K H -0.1698 1.1370 -0.2710 0.090 Uiso 1 1 calc R U . . .
H26L H -0.0606 1.1033 -0.2508 0.090 Uiso 1 1 calc R U . . .
C27 C -0.2123(5) 0.8108(4) -0.0829(4) 0.0620(18) Uani 1 1 d . . . . .
H27 H -0.1759 0.7727 -0.0446 0.074 Uiso 1 1 calc R U . . .
C28 C -0.2863(5) 0.7941(4) -0.1040(4) 0.070(2) Uani 1 1 d . . . . .
H28 H -0.3004 0.7447 -0.0804 0.084 Uiso 1 1 calc R U . . .
C29 C -0.3408(5) 0.8492(5) -0.1600(4) 0.068(2) Uani 1 1 d . . . . .
H29 H -0.3924 0.8377 -0.1743 0.081 Uiso 1 1 calc R U . . .
C30 C -0.3196(5) 0.9194(4) -0.1938(3) 0.0594(18) Uani 1 1 d . . . . .
H30 H -0.3564 0.9569 -0.2321 0.071 Uiso 1 1 calc R U . . .
C31 C 0.0871(5) 0.7465(3) 0.0831(3) 0.0524(17) Uani 1 1 d . . . . .
H31 H 0.1266 0.7455 0.1183 0.063 Uiso 0.269(12) 1 calc R U P A 1
H31D H 0.1402 0.7348 0.1143 0.063 Uiso 0.731(12) 1 calc R U P A 2
C32 C 0.0086(5) 0.7230(4) 0.1283(4) 0.075(2) Uani 1 1 d D . . . .
H32I H 0.0283 0.6683 0.1591 0.090 Uiso 1 1 calc R U . . .
H32J H -0.0436 0.7279 0.1000 0.090 Uiso 1 1 calc R U . . .
C33 C -0.0311(5) 0.7610(3) 0.1713(3) 0.065(2) Uani 1 1 d D . . . .
H33I H -0.0522 0.8157 0.1407 0.079 Uiso 1 1 calc R U . . .
H33J H 0.0208 0.7567 0.1996 0.079 Uiso 1 1 calc R U . . .
C34 C -0.1111(5) 0.7343(4) 0.2175(4) 0.078(2) Uani 1 1 d D . . . .
H34I H -0.1626 0.7388 0.1888 0.093 Uiso 1 1 calc R U . . .
H34J H -0.0897 0.6794 0.2474 0.093 Uiso 1 1 calc R U . . .
C35 C -0.1530(5) 0.7694(4) 0.2616(3) 0.075(2) Uani 1 1 d D . . . .
H35I H -0.1737 0.8244 0.2322 0.090 Uiso 1 1 calc R U . . .
H35J H -0.1022 0.7639 0.2914 0.090 Uiso 1 1 calc R U . . .
C36 C -0.2337(5) 0.7420(4) 0.3060(4) 0.073(2) Uani 1 1 d D . . . .
H36I H -0.2864 0.7522 0.2758 0.087 Uiso 1 1 calc R U . . .
H36J H -0.2149 0.6862 0.3319 0.087 Uiso 1 1 calc R U . . .
C37 C -0.2714(5) 0.7709(4) 0.3549(3) 0.082(2) Uani 1 1 d D . . . .
H37I H -0.2868 0.8270 0.3297 0.098 Uiso 1 1 calc R U . . .
H37J H -0.2201 0.7577 0.3872 0.098 Uiso 1 1 calc R U . . .
C38 C -0.3552(5) 0.7459(4) 0.3955(4) 0.093(3) Uani 1 1 d D . . . .
H38I H -0.3397 0.6898 0.4209 0.111 Uiso 1 1 calc R U . . .
H38J H -0.4064 0.7587 0.3632 0.111 Uiso 1 1 calc R U . . .
C39 C -0.3951(7) 0.7759(5) 0.4459(4) 0.108(3) Uani 1 1 d D . . . .
H39M H -0.4168 0.8310 0.4216 0.161 Uiso 1 1 calc R U . . .
H39N H -0.3460 0.7642 0.4787 0.161 Uiso 1 1 calc R U . . .
H39O H -0.4484 0.7520 0.4701 0.161 Uiso 1 1 calc R U . . .
C40 C 0.156(2) 0.7021(19) 0.0632(16) 0.049(3) Uani 0.269(12) 1 d D . P A 1
H40G H 0.1264 0.6622 0.0635 0.059 Uiso 0.269(12) 1 calc R U P A 1
H40H H 0.2035 0.6760 0.1002 0.059 Uiso 0.269(12) 1 calc R U P A 1
C41 C 0.210(3) 0.730(2) -0.001(2) 0.061(3) Uani 0.269(12) 1 d D . P A 1
H41G H 0.2448 0.7665 -0.0002 0.074 Uiso 0.269(12) 1 calc R U P A 1
H41H H 0.1630 0.7596 -0.0385 0.074 Uiso 0.269(12) 1 calc R U P A 1
C42 C 0.279(4) 0.677(3) -0.021(3) 0.081(5) Uani 0.269(12) 1 d D . P A 1
H42G H 0.3160 0.6395 0.0198 0.098 Uiso 0.269(12) 1 calc R U P A 1
H42H H 0.2415 0.6484 -0.0329 0.098 Uiso 0.269(12) 1 calc R U P A 1
C43 C 0.346(4) 0.705(3) -0.077(3) 0.106(5) Uani 0.269(12) 1 d D . P A 1
H43G H 0.3971 0.7151 -0.0581 0.128 Uiso 0.269(12) 1 calc R U P A 1
H43H H 0.3125 0.7547 -0.1111 0.128 Uiso 0.269(12) 1 calc R U P A 1
C44 C 0.393(3) 0.663(2) -0.1159(17) 0.108(5) Uani 0.269(12) 1 d D . P A 1
H44G H 0.3424 0.6578 -0.1399 0.130 Uiso 0.269(12) 1 calc R U P A 1
H44H H 0.4322 0.6953 -0.1514 0.130 Uiso 0.269(12) 1 calc R U P A 1
C45 C 0.452(3) 0.588(2) -0.0810(15) 0.141(6) Uani 0.269(12) 1 d D . P A 1
H45G H 0.4086 0.5524 -0.0546 0.169 Uiso 0.269(12) 1 calc R U P A 1
H45H H 0.4901 0.5897 -0.0474 0.169 Uiso 0.269(12) 1 calc R U P A 1
C46 C 0.517(3) 0.552(3) -0.119(2) 0.161(11) Uani 0.269(12) 1 d D . P A 1
H46G H 0.5382 0.4979 -0.0881 0.194 Uiso 0.269(12) 1 calc R U P A 1
H46H H 0.5733 0.5761 -0.1325 0.194 Uiso 0.269(12) 1 calc R U P A 1
C47 C 0.474(6) 0.560(5) -0.182(3) 0.166(14) Uani 0.269(12) 1 d D . P A 1
H47J H 0.4624 0.6131 -0.2156 0.249 Uiso 0.269(12) 1 calc R U P A 1
H47K H 0.4145 0.5416 -0.1695 0.249 Uiso 0.269(12) 1 calc R U P A 1
H47L H 0.5180 0.5293 -0.2005 0.249 Uiso 0.269(12) 1 calc R U P A 1
C40A C 0.1279(7) 0.7057(6) 0.0380(6) 0.049(3) Uani 0.731(12) 1 d D . P A 2
H40I H 0.1358 0.6502 0.0669 0.059 Uiso 0.731(12) 1 calc R U P A 2
H40J H 0.0809 0.7199 0.0024 0.059 Uiso 0.731(12) 1 calc R U P A 2
C41A C 0.2190(10) 0.7223(9) 0.0044(9) 0.061(3) Uani 0.731(12) 1 d D . P A 2
H41I H 0.2640 0.7136 0.0394 0.074 Uiso 0.731(12) 1 calc R U P A 2
H41J H 0.2093 0.7768 -0.0285 0.074 Uiso 0.731(12) 1 calc R U P A 2
C42A C 0.2636(11) 0.6771(11) -0.0326(10) 0.081(5) Uani 0.731(12) 1 d D . P A 2
H42I H 0.2700 0.6226 -0.0004 0.098 Uiso 0.731(12) 1 calc R U P A 2
H42J H 0.2200 0.6879 -0.0693 0.098 Uiso 0.731(12) 1 calc R U P A 2
C43A C 0.3563(12) 0.6904(10) -0.0633(11) 0.106(5) Uani 0.731(12) 1 d D . P A 2
H43I H 0.3951 0.6908 -0.0290 0.128 Uiso 0.731(12) 1 calc R U P A 2
H43J H 0.3470 0.7419 -0.1019 0.128 Uiso 0.731(12) 1 calc R U P A 2
C44A C 0.4124(9) 0.6370(8) -0.0886(8) 0.108(5) Uani 0.731(12) 1 d D . P A 2
H44I H 0.4302 0.5872 -0.0485 0.130 Uiso 0.731(12) 1 calc R U P A 2
H44J H 0.3699 0.6303 -0.1169 0.130 Uiso 0.731(12) 1 calc R U P A 2
C45A C 0.4980(9) 0.6547(9) -0.1280(8) 0.141(6) Uani 0.731(12) 1 d D . P A 2
H45I H 0.5398 0.6634 -0.1007 0.169 Uiso 0.731(12) 1 calc R U P A 2
H45J H 0.4801 0.7033 -0.1694 0.169 Uiso 0.731(12) 1 calc R U P A 2
C46A C 0.5543(11) 0.5987(11) -0.1502(10) 0.161(11) Uani 0.731(12) 1 d D . P A 2
H46I H 0.5684 0.5485 -0.1100 0.194 Uiso 0.731(12) 1 calc R U P A 2
H46J H 0.6151 0.6142 -0.1694 0.194 Uiso 0.731(12) 1 calc R U P A 2
C47A C 0.5038(18) 0.5918(16) -0.2026(11) 0.166(14) Uani 0.731(12) 1 d D . P A 2
H47M H 0.4691 0.6420 -0.2337 0.249 Uiso 0.731(12) 1 calc R U P A 2
H47N H 0.4593 0.5576 -0.1799 0.249 Uiso 0.731(12) 1 calc R U P A 2
H47O H 0.5500 0.5714 -0.2286 0.249 Uiso 0.731(12) 1 calc R U P A 2
N1C N 0.8933(3) 0.4951(2) 0.3812(2) 0.0417(12) Uani 1 1 d . . . . .
C1C C 0.8384(4) 0.5066(3) 0.4328(3) 0.0414(15) Uani 1 1 d . . . . .
C2C C 0.8748(4) 0.5537(3) 0.4515(3) 0.0340(14) Uani 1 1 d . . . . .
C3C C 0.9576(4) 0.5721(3) 0.4089(3) 0.0325(13) Uani 1 1 d . . . . .
C4C C 0.9674(4) 0.5352(3) 0.3662(3) 0.0387(14) Uani 1 1 d . . . . .
C5C C 0.7580(4) 0.4784(3) 0.4644(3) 0.0390(14) Uani 1 1 d . . . . .
H5C H 0.7330 0.4475 0.4509 0.047 Uiso 1 1 calc R U . . .
C6C C 0.7148(4) 0.4958(3) 0.5159(3) 0.0379(14) Uani 1 1 d . . . . .
C7C C 0.7507(4) 0.5439(3) 0.5356(3) 0.0360(14) Uani 1 1 d . . . . .
C8C C 0.8314(4) 0.5716(3) 0.5017(3) 0.0351(14) Uani 1 1 d . . . . .
H8C H 0.8565 0.6035 0.5140 0.042 Uiso 1 1 calc R U . . .
C9C C 0.6326(4) 0.4647(3) 0.5522(3) 0.0418(15) Uani 1 1 d . . . . .
C10C C 0.5908(4) 0.4833(3) 0.6041(3) 0.0447(15) Uani 1 1 d . . . . .
C11C C 0.6292(4) 0.5325(3) 0.6209(3) 0.0480(16) Uani 1 1 d . . . . .
H11C H 0.5997 0.5450 0.6559 0.058 Uiso 1 1 calc R U . . .
C12C C 0.7058(4) 0.5618(3) 0.5891(3) 0.0407(15) Uani 1 1 d . . . . .
C13C C 0.7443(4) 0.6105(3) 0.6106(3) 0.0552(17) Uani 1 1 d . . . . .
H13A H 0.8089 0.5862 0.6275 0.083 Uiso 1 1 calc R U . . .
H13B H 0.7045 0.6172 0.6469 0.083 Uiso 1 1 calc R U . . .
H13C H 0.7447 0.6602 0.5715 0.083 Uiso 1 1 calc R U . . .
C14C C 0.5937(4) 0.4152(3) 0.5380(3) 0.0499(16) Uani 1 1 d . . . . .
H14C H 0.6207 0.4023 0.5027 0.060 Uiso 1 1 calc R U . . .
C15C C 0.5181(5) 0.3851(4) 0.5736(4) 0.0624(19) Uani 1 1 d . . . . .
H15C H 0.4937 0.3515 0.5632 0.075 Uiso 1 1 calc R U . . .
C16C C 0.4765(5) 0.4039(4) 0.6256(3) 0.0610(19) Uani 1 1 d . . . . .
H16C H 0.4236 0.3835 0.6500 0.073 Uiso 1 1 calc R U . . .
C17C C 0.5127(4) 0.4517(4) 0.6408(3) 0.0544(17) Uani 1 1 d . . . . .
H17C H 0.4851 0.4638 0.6764 0.065 Uiso 1 1 calc R U . . .
C18C C 1.0392(4) 0.5420(3) 0.3199(3) 0.0407(15) Uani 1 1 d . . . . .
H18C H 1.0437 0.5173 0.2916 0.049 Uiso 1 1 calc R U . . .
C19C C 1.1060(4) 0.5850(3) 0.3138(3) 0.0394(15) Uani 1 1 d . . . . .
C20C C 1.0971(4) 0.6229(3) 0.3558(3) 0.0364(14) Uani 1 1 d . . . . .
C21C C 1.0223(4) 0.6159(3) 0.4021(3) 0.0381(14) Uani 1 1 d . . . . .
H21C H 1.0158 0.6419 0.4295 0.046 Uiso 1 1 calc R U . . .
C22C C 1.1851(4) 0.5902(3) 0.2671(3) 0.0448(15) Uani 1 1 d . . . . .
C23C C 1.2516(4) 0.6333(3) 0.2630(3) 0.0456(16) Uani 1 1 d . . . . .
C24C C 1.2381(4) 0.6710(3) 0.3059(3) 0.0460(16) Uani 1 1 d . . . . .
H24C H 1.2830 0.7003 0.3029 0.055 Uiso 1 1 calc R U . . .
C25C C 1.1664(4) 0.6674(3) 0.3498(3) 0.0414(15) Uani 1 1 d . . . . .
C26C C 1.1584(4) 0.7076(3) 0.3938(3) 0.0502(16) Uani 1 1 d . . . . .
H26A H 1.0985 0.7444 0.3842 0.075 Uiso 1 1 calc R U . . .
H26B H 1.2111 0.7341 0.3839 0.075 Uiso 1 1 calc R U . . .
H26C H 1.1601 0.6704 0.4420 0.075 Uiso 1 1 calc R U . . .
C27C C 1.2001(5) 0.5534(3) 0.2248(3) 0.0546(17) Uani 1 1 d . . . . .
H27C H 1.1557 0.5246 0.2258 0.066 Uiso 1 1 calc R U . . .
C28C C 1.2773(5) 0.5579(4) 0.1820(4) 0.067(2) Uani 1 1 d . . . . .
H28C H 1.2857 0.5322 0.1543 0.081 Uiso 1 1 calc R U . . .
C29C C 1.3423(5) 0.5997(4) 0.1794(4) 0.065(2) Uani 1 1 d . . . . .
H29C H 1.3959 0.6024 0.1503 0.078 Uiso 1 1 calc R U . . .
C30C C 1.3292(4) 0.6372(3) 0.2187(3) 0.0552(17) Uani 1 1 d . . . . .
H30C H 1.3737 0.6666 0.2160 0.066 Uiso 1 1 calc R U . . .
C31C C 0.8776(5) 0.4512(3) 0.3471(3) 0.0506(17) Uani 1 1 d . . . . .
H31C H 0.8121 0.4501 0.3663 0.061 Uiso 0.533(7) 1 calc R U P B 1
H31A H 0.8399 0.4206 0.3866 0.061 Uiso 0.467(7) 1 calc R U P B 2
C32C C 0.8374(10) 0.5044(7) 0.2761(7) 0.041(3) Uani 0.533(7) 1 d D . P B 1
H32A H 0.8869 0.5330 0.2494 0.049 Uiso 0.533(7) 1 calc R U P B 1
H32B H 0.8290 0.4721 0.2549 0.049 Uiso 0.533(7) 1 calc R U P B 1
C33C C 0.7484(12) 0.5605(10) 0.2655(9) 0.059(3) Uani 0.533(7) 1 d D . P B 1
H33A H 0.7557 0.5946 0.2850 0.071 Uiso 0.533(7) 1 calc R U P B 1
H33B H 0.6974 0.5332 0.2912 0.071 Uiso 0.533(7) 1 calc R U P B 1
C34C C 0.7185(10) 0.6078(10) 0.1931(8) 0.049(4) Uani 0.533(7) 1 d D . P B 1
H34A H 0.7711 0.6337 0.1684 0.059 Uiso 0.533(7) 1 calc R U P B 1
H34B H 0.7136 0.5724 0.1744 0.059 Uiso 0.533(7) 1 calc R U P B 1
C35C C 0.6316(13) 0.6658(12) 0.1741(8) 0.073(4) Uani 0.533(7) 1 d D . P B 1
H35A H 0.6376 0.7047 0.1883 0.088 Uiso 0.533(7) 1 calc R U P B 1
H35B H 0.5785 0.6417 0.2002 0.088 Uiso 0.533(7) 1 calc R U P B 1
C36C C 0.6073(11) 0.7046(10) 0.1006(7) 0.059(4) Uani 0.533(7) 1 d D . P B 1
H36A H 0.6624 0.7263 0.0756 0.071 Uiso 0.533(7) 1 calc R U P B 1
H36B H 0.6022 0.6645 0.0876 0.071 Uiso 0.533(7) 1 calc R U P B 1
C37C C 0.5240(13) 0.7642(12) 0.0735(7) 0.064(3) Uani 0.533(7) 1 d D . P B 1
H37A H 0.5284 0.8058 0.0845 0.076 Uiso 0.533(7) 1 calc R U P B 1
H37B H 0.4676 0.7436 0.0972 0.076 Uiso 0.533(7) 1 calc R U P B 1
C38C C 0.5093(10) 0.7966(8) -0.0009(6) 0.063(3) Uani 0.533(7) 1 d D . P B 1
H38A H 0.5102 0.7545 -0.0124 0.076 Uiso 0.533(7) 1 calc R U P B 1
H38B H 0.5634 0.8209 -0.0247 0.076 Uiso 0.533(7) 1 calc R U P B 1
C39C C 0.4195(17) 0.8540(18) -0.0281(16) 0.070(4) Uani 0.533(7) 1 d D . P B 1
H39A H 0.4180 0.8741 -0.0778 0.104 Uiso 0.533(7) 1 calc R U P B 1
H39B H 0.4168 0.8956 -0.0162 0.104 Uiso 0.533(7) 1 calc R U P B 1
H39C H 0.3651 0.8296 -0.0080 0.104 Uiso 0.533(7) 1 calc R U P B 1
C40C C 0.9059(10) 0.3651(7) 0.3908(8) 0.038(2) Uani 0.451(7) 1 d D . P B 1
H40A H 0.8536 0.3493 0.4234 0.045 Uiso 0.451(7) 1 calc R U P B 1
H40B H 0.9080 0.3412 0.3600 0.045 Uiso 0.451(7) 1 calc R U P B 1
C41C C 0.9943(14) 0.3305(10) 0.4306(11) 0.056(2) Uani 0.451(7) 1 d D . P B 1
H41A H 0.9925 0.3537 0.4620 0.067 Uiso 0.451(7) 1 calc R U P B 1
H41B H 1.0471 0.3459 0.3984 0.067 Uiso 0.451(7) 1 calc R U P B 1
C42C C 1.0186(13) 0.2466(9) 0.4720(9) 0.054(4) Uani 0.451(7) 1 d D . P B 1
H42A H 0.9612 0.2299 0.4976 0.065 Uiso 0.451(7) 1 calc R U P B 1
H42B H 1.0330 0.2238 0.4398 0.065 Uiso 0.451(7) 1 calc R U P B 1
C43C C 1.0967(18) 0.2140(11) 0.5208(13) 0.083(3) Uani 0.451(7) 1 d D . P B 1
H43A H 1.0822 0.2366 0.5530 0.100 Uiso 0.451(7) 1 calc R U P B 1
H43B H 1.1541 0.2307 0.4952 0.100 Uiso 0.451(7) 1 calc R U P B 1
C44C C 1.1208(19) 0.1302(11) 0.5618(12) 0.139(8) Uani 0.451(7) 1 d D U P B 1
H44A H 1.1629 0.1182 0.5996 0.167 Uiso 0.451(7) 1 calc R U P B 1
H44B H 1.0621 0.1114 0.5821 0.167 Uiso 0.451(7) 1 calc R U P B 1
C45C C 1.167(2) 0.0903(17) 0.5227(17) 0.159(7) Uani 0.451(7) 1 d D U P B 1
H45A H 1.1880 0.1286 0.4791 0.191 Uiso 0.451(7) 1 calc R U P B 1
H45B H 1.1182 0.0704 0.5113 0.191 Uiso 0.451(7) 1 calc R U P B 1
C46C C 1.249(2) 0.0269(16) 0.5512(14) 0.180(7) Uani 0.451(7) 1 d D U P B 1
H46A H 1.2259 -0.0195 0.5842 0.216 Uiso 0.451(7) 1 calc R U P B 1
H46B H 1.2902 0.0394 0.5759 0.216 Uiso 0.451(7) 1 calc R U P B 1
C47C C 1.304(3) 0.012(2) 0.4957(19) 0.200(8) Uani 0.451(7) 1 d D U P B 1
H47A H 1.2728 0.0462 0.4518 0.301 Uiso 0.451(7) 1 calc R U P B 1
H47B H 1.3076 -0.0407 0.5050 0.301 Uiso 0.451(7) 1 calc R U P B 1
H47C H 1.3681 0.0213 0.4940 0.301 Uiso 0.451(7) 1 calc R U P B 1
C32D C 0.8001(12) 0.4803(8) 0.3044(8) 0.041(3) Uani 0.467(7) 1 d D . P B 2
H32C H 0.7458 0.4607 0.3328 0.049 Uiso 0.467(7) 1 calc R U P B 2
H32D H 0.8129 0.4579 0.2720 0.049 Uiso 0.467(7) 1 calc R U P B 2
C33D C 0.7680(15) 0.5629(9) 0.2636(12) 0.059(3) Uani 0.467(7) 1 d D . P B 2
H33C H 0.8223 0.5838 0.2362 0.071 Uiso 0.467(7) 1 calc R U P B 2
H33D H 0.7507 0.5858 0.2955 0.071 Uiso 0.467(7) 1 calc R U P B 2
C34D C 0.6869(13) 0.5886(11) 0.2165(10) 0.049(4) Uani 0.467(7) 1 d D . P B 2
H34C H 0.7026 0.5617 0.1876 0.059 Uiso 0.467(7) 1 calc R U P B 2
H34D H 0.6319 0.5703 0.2449 0.059 Uiso 0.467(7) 1 calc R U P B 2
C35D C 0.6554(15) 0.6693(12) 0.1709(11) 0.073(4) Uani 0.467(7) 1 d D . P B 2
H35C H 0.7076 0.6870 0.1388 0.088 Uiso 0.467(7) 1 calc R U P B 2
H35D H 0.6443 0.6974 0.1986 0.088 Uiso 0.467(7) 1 calc R U P B 2
C36D C 0.5689(12) 0.6902(11) 0.1303(9) 0.059(4) Uani 0.467(7) 1 d D . P B 2
H36C H 0.5744 0.6523 0.1126 0.071 Uiso 0.467(7) 1 calc R U P B 2
H36D H 0.5152 0.6826 0.1627 0.071 Uiso 0.467(7) 1 calc R U P B 2
C37D C 0.5411(15) 0.7645(12) 0.0730(9) 0.064(3) Uani 0.467(7) 1 d D . P B 2
H37C H 0.5964 0.7756 0.0423 0.076 Uiso 0.467(7) 1 calc R U P B 2
H37D H 0.5262 0.8027 0.0908 0.076 Uiso 0.467(7) 1 calc R U P B 2
C38D C 0.4599(12) 0.7753(8) 0.0317(8) 0.063(3) Uani 0.467(7) 1 d D . P B 2
H38C H 0.4031 0.7698 0.0612 0.076 Uiso 0.467(7) 1 calc R U P B 2
H38D H 0.4716 0.7337 0.0180 0.076 Uiso 0.467(7) 1 calc R U P B 2
C39D C 0.438(2) 0.849(2) -0.0315(17) 0.070(4) Uani 0.467(7) 1 d D . P B 2
H39D H 0.4900 0.8532 -0.0640 0.104 Uiso 0.467(7) 1 calc R U P B 2
H39E H 0.4284 0.8915 -0.0195 0.104 Uiso 0.467(7) 1 calc R U P B 2
H39F H 0.3796 0.8515 -0.0523 0.104 Uiso 0.467(7) 1 calc R U P B 2
C40D C 0.9503(8) 0.3855(6) 0.3589(6) 0.038(2) Uani 0.549(7) 1 d D . P B 2
H40C H 1.0073 0.4033 0.3333 0.045 Uiso 0.549(7) 1 calc R U P B 2
H40D H 0.9291 0.3562 0.3390 0.045 Uiso 0.549(7) 1 calc R U P B 2
C41D C 0.9786(12) 0.3330(9) 0.4301(7) 0.056(2) Uani 0.549(7) 1 d D . P B 2
H41C H 0.9220 0.3144 0.4557 0.067 Uiso 0.549(7) 1 calc R U P B 2
H41D H 0.9992 0.3623 0.4504 0.067 Uiso 0.549(7) 1 calc R U P B 2
C42D C 1.0551(10) 0.2659(8) 0.4410(7) 0.054(4) Uani 0.549(7) 1 d D . P B 2
H42C H 1.0332 0.2351 0.4232 0.065 Uiso 0.549(7) 1 calc R U P B 2
H42D H 1.1106 0.2843 0.4135 0.065 Uiso 0.549(7) 1 calc R U P B 2
C43D C 1.0862(15) 0.2163(10) 0.5116(8) 0.083(3) Uani 0.549(7) 1 d D . P B 2
H43C H 1.0329 0.1915 0.5362 0.100 Uiso 0.549(7) 1 calc R U P B 2
H43D H 1.0944 0.2498 0.5315 0.100 Uiso 0.549(7) 1 calc R U P B 2
C44D C 1.1722(14) 0.1557(10) 0.5289(12) 0.139(8) Uani 0.549(7) 1 d D U P B 2
H44C H 1.2272 0.1810 0.5141 0.167 Uiso 0.549(7) 1 calc R U P B 2
H44D H 1.1751 0.1274 0.5792 0.167 Uiso 0.549(7) 1 calc R U P B 2
C45D C 1.1864(17) 0.0998(15) 0.5028(16) 0.159(7) Uani 0.549(7) 1 d D U P B 2
H45C H 1.1574 0.1239 0.4570 0.191 Uiso 0.549(7) 1 calc R U P B 2
H45D H 1.1535 0.0581 0.5330 0.191 Uiso 0.549(7) 1 calc R U P B 2
C46D C 1.2872(17) 0.0676(13) 0.4979(13) 0.180(7) Uani 0.549(7) 1 d D U P B 2
H46C H 1.3151 0.0393 0.5442 0.216 Uiso 0.549(7) 1 calc R U P B 2
H46D H 1.3215 0.1093 0.4707 0.216 Uiso 0.549(7) 1 calc R U P B 2
C47D C 1.299(3) 0.0152(18) 0.4651(18) 0.200(8) Uani 0.549(7) 1 d D U P B 2
H47D H 1.2684 0.0425 0.4202 0.301 Uiso 0.549(7) 1 calc R U P B 2
H47E H 1.2694 -0.0284 0.4940 0.301 Uiso 0.549(7) 1 calc R U P B 2
H47F H 1.3663 -0.0026 0.4597 0.301 Uiso 0.549(7) 1 calc R U P B 2
N1F N 0.0468(3) 0.7460(3) 0.7682(2) 0.0463(13) Uani 1 1 d D . . . .
C1F C 0.1074(4) 0.7484(3) 0.7149(3) 0.0429(15) Uani 1 1 d . . . . .
C2F C 0.1839(4) 0.6849(3) 0.7386(3) 0.0424(15) Uani 1 1 d D . . . .
C5F C 0.1018(4) 0.8001(3) 0.6468(3) 0.0400(15) Uani 1 1 d . . . . .
H5F H 0.0511 0.8428 0.6311 0.048 Uiso 1 1 calc R U . . .
C6F C 0.1709(4) 0.7898(3) 0.6010(3) 0.0419(15) Uani 1 1 d . . . . .
C7F C 0.2471(4) 0.7263(3) 0.6251(3) 0.0504(17) Uani 1 1 d . . . . .
C8F C 0.2511(5) 0.6756(3) 0.6939(3) 0.0521(17) Uani 1 1 d . . . . .
H8F H 0.3022 0.6332 0.7102 0.062 Uiso 1 1 calc R U . . .
C9F C 0.1645(5) 0.8417(3) 0.5287(3) 0.0504(17) Uani 1 1 d . . . . .
C10F C 0.2347(5) 0.8278(4) 0.4839(3) 0.0576(18) Uani 1 1 d . . . . .
C11F C 0.3100(5) 0.7643(4) 0.5107(3) 0.0641(19) Uani 1 1 d . . . . .
H11F H 0.3560 0.7554 0.4799 0.077 Uiso 1 1 calc R U . . .
C12F C 0.3196(5) 0.7159(4) 0.5774(3) 0.0573(18) Uani 1 1 d . . . . .
C13F C 0.4025(5) 0.6503(4) 0.6028(3) 0.073(2) Uani 1 1 d . . . . .
H13D H 0.4359 0.6525 0.6382 0.109 Uiso 1 1 calc R U . . .
H13E H 0.4457 0.6532 0.5649 0.109 Uiso 1 1 calc R U . . .
H13F H 0.3798 0.6024 0.6220 0.109 Uiso 1 1 calc R U . . .
C14F C 0.0916(5) 0.9056(3) 0.5002(3) 0.0601(19) Uani 1 1 d . . . . .
H14F H 0.0447 0.9168 0.5294 0.072 Uiso 1 1 calc R U . . .
C15F C 0.0864(6) 0.9519(4) 0.4318(3) 0.075(2) Uani 1 1 d . . . . .
H15F H 0.0354 0.9941 0.4140 0.090 Uiso 1 1 calc R U . . .
C16F C 0.1542(6) 0.9383(4) 0.3884(3) 0.082(2) Uani 1 1 d . . . . .
H16F H 0.1500 0.9709 0.3408 0.099 Uiso 1 1 calc R U . . .
C17F C 0.2286(6) 0.8769(4) 0.4139(3) 0.074(2) Uani 1 1 d . . . . .
H17F H 0.2758 0.8679 0.3839 0.089 Uiso 1 1 calc R U . . .
C3F C 0.1665(5) 0.6416(3) 0.8109(3) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
C4F C 0.0821(5) 0.6816(3) 0.8271(3) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
C18F C 0.0521(12) 0.6510(9) 0.8940(4) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
H18F H -0.0045 0.6755 0.9070 0.062 Uiso 0.575(8) 1 calc R U P C 1
C19F C 0.1048(9) 0.5837(7) 0.9429(5) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
C20F C 0.1928(8) 0.5471(6) 0.9255(5) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
C21F C 0.2225(8) 0.5773(6) 0.8578(4) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
H21F H 0.2799 0.5541 0.8444 0.062 Uiso 0.575(8) 1 calc R U P C 1
C22F C 0.0739(9) 0.5512(6) 1.0144(4) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
C23F C 0.1300(9) 0.4874(6) 1.0632(4) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
C24F C 0.2170(9) 0.4534(6) 1.0428(5) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
H24F H 0.2547 0.4098 1.0766 0.062 Uiso 0.575(8) 1 calc R U P C 1
C25F C 0.2477(8) 0.4803(5) 0.9779(5) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
C26F C 0.3387(9) 0.4407(6) 0.9609(6) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
H26D H 0.3264 0.4205 0.9303 0.077 Uiso 0.575(8) 1 calc R U P C 1
H26E H 0.3682 0.3989 1.0029 0.077 Uiso 0.575(8) 1 calc R U P C 1
H26F H 0.3813 0.4766 0.9384 0.077 Uiso 0.575(8) 1 calc R U P C 1
C27F C -0.0127(8) 0.5831(7) 1.0354(5) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
H27F H -0.0524 0.6263 1.0026 0.062 Uiso 0.575(8) 1 calc R U P C 1
C28F C -0.0399(9) 0.5523(6) 1.1027(4) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
H28F H -0.0977 0.5749 1.1162 0.062 Uiso 0.575(8) 1 calc R U P C 1
C29F C 0.0161(10) 0.4887(7) 1.1510(5) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
H29F H -0.0040 0.4670 1.1972 0.062 Uiso 0.575(8) 1 calc R U P C 1
C30F C 0.1010(10) 0.4567(6) 1.1320(4) 0.0514(8) Uani 0.575(8) 1 d D . P C 1
H30F H 0.1401 0.4138 1.1654 0.062 Uiso 0.575(8) 1 calc R U P C 1
C3G C 0.1665(5) 0.6416(3) 0.8109(3) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
C4G C 0.0821(5) 0.6816(3) 0.8271(3) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
C18G C 0.0396(15) 0.6611(12) 0.8902(5) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
H18G H -0.0169 0.6918 0.8963 0.062 Uiso 0.425(8) 1 calc R U P C 2
C19G C 0.0816(12) 0.5940(9) 0.9452(6) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
C20G C 0.1651(11) 0.5486(8) 0.9325(6) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
C21G C 0.2015(11) 0.5743(7) 0.8664(5) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
H21G H 0.2554 0.5425 0.8589 0.062 Uiso 0.425(8) 1 calc R U P C 2
C22G C 0.0416(11) 0.5673(8) 1.0144(5) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
C23G C 0.0897(12) 0.5025(8) 1.0672(5) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
C24G C 0.1735(12) 0.4592(8) 1.0526(6) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
H24G H 0.2062 0.4151 1.0891 0.062 Uiso 0.425(8) 1 calc R U P C 2
C25G C 0.2073(11) 0.4789(7) 0.9888(5) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
C26G C 0.2886(11) 0.4293(7) 0.9727(7) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
H26G H 0.2661 0.4084 0.9459 0.077 Uiso 0.425(8) 1 calc R U P C 2
H26H H 0.3169 0.3877 1.0152 0.077 Uiso 0.425(8) 1 calc R U P C 2
H26I H 0.3361 0.4593 0.9464 0.077 Uiso 0.425(8) 1 calc R U P C 2
C27G C -0.0451(11) 0.6049(9) 1.0303(6) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
H27G H -0.0801 0.6484 0.9945 0.062 Uiso 0.425(8) 1 calc R U P C 2
C28G C -0.0802(11) 0.5806(8) 1.0956(6) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
H28G H -0.1378 0.6072 1.1053 0.062 Uiso 0.425(8) 1 calc R U P C 2
C29G C -0.0295(12) 0.5163(8) 1.1470(6) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
H29G H -0.0529 0.4992 1.1924 0.062 Uiso 0.425(8) 1 calc R U P C 2
C30G C 0.0539(12) 0.4762(8) 1.1344(6) 0.0514(8) Uani 0.425(8) 1 d D . P C 2
H30G H 0.0868 0.4316 1.1703 0.062 Uiso 0.425(8) 1 calc R U P C 2
C31F C -0.0317(4) 0.8069(3) 0.7670(3) 0.0518(17) Uani 1 1 d . . . . .
H31F H -0.0554 0.7896 0.8150 0.062 Uiso 0.461(7) 1 calc R U P D 1
H31B H -0.0542 0.7896 0.8153 0.062 Uiso 0.539(7) 1 calc R U P D 2
C32F C -0.115(3) 0.830(2) 0.725(3) 0.062(5) Uani 0.461(7) 1 d D . P D 1
H32E H -0.0956 0.8491 0.6762 0.075 Uiso 0.461(7) 1 calc R U P D 1
H32F H -0.1596 0.8712 0.7305 0.075 Uiso 0.461(7) 1 calc R U P D 1
C33F C -0.1626(13) 0.7655(11) 0.7430(14) 0.065(4) Uani 0.461(7) 1 d D . P D 1
H33E H -0.1758 0.7436 0.7926 0.078 Uiso 0.461(7) 1 calc R U P D 1
H33F H -0.1182 0.7259 0.7343 0.078 Uiso 0.461(7) 1 calc R U P D 1
C34F C -0.2527(12) 0.7834(9) 0.7067(9) 0.080(4) Uani 0.461(7) 1 d D . P D 1
H34E H -0.2974 0.8223 0.7163 0.096 Uiso 0.461(7) 1 calc R U P D 1
H34F H -0.2397 0.8065 0.6571 0.096 Uiso 0.461(7) 1 calc R U P D 1
C35F C -0.3002(10) 0.7202(9) 0.7231(10) 0.090(4) Uani 0.461(7) 1 d D . P D 1
H35E H -0.3137 0.6975 0.7727 0.109 Uiso 0.461(7) 1 calc R U P D 1
H35F H -0.2551 0.6811 0.7141 0.109 Uiso 0.461(7) 1 calc R U P D 1
C36F C -0.3897(11) 0.7368(12) 0.6868(12) 0.097(5) Uani 0.461(7) 1 d D . P D 1
H36E H -0.3758 0.7580 0.6374 0.116 Uiso 0.461(7) 1 calc R U P D 1
H36F H -0.4093 0.6879 0.7004 0.116 Uiso 0.461(7) 1 calc R U P D 1
C37F C -0.4703(13) 0.7883(13) 0.6972(16) 0.095(7) Uani 0.461(7) 1 d D . P D 1
H37E H -0.4541 0.8393 0.6779 0.114 Uiso 0.461(7) 1 calc R U P D 1
H37F H -0.4795 0.7710 0.7468 0.114 Uiso 0.461(7) 1 calc R U P D 1
C38F C -0.5614(17) 0.796(3) 0.667(3) 0.121(15) Uani 0.461(7) 1 d D . P D 1
H38E H -0.5716 0.7450 0.6788 0.146 Uiso 0.461(7) 1 calc R U P D 1
H38F H -0.5567 0.8239 0.6171 0.146 Uiso 0.461(7) 1 calc R U P D 1
C39F C -0.646(2) 0.837(3) 0.690(2) 0.125(12) Uani 0.461(7) 1 d D . P D 1
H39G H -0.7028 0.8412 0.6669 0.188 Uiso 0.461(7) 1 calc R U P D 1
H39H H -0.6373 0.8880 0.6796 0.188 Uiso 0.461(7) 1 calc R U P D 1
H39I H -0.6546 0.8085 0.7397 0.188 Uiso 0.461(7) 1 calc R U P D 1
C32G C -0.116(3) 0.8071(15) 0.727(3) 0.062(5) Uani 0.539(7) 1 d D . P D 2
H32G H -0.1725 0.8397 0.7343 0.075 Uiso 0.539(7) 1 calc R U P D 2
H32H H -0.1001 0.8325 0.6774 0.075 Uiso 0.539(7) 1 calc R U P D 2
C33G C -0.1428(11) 0.7354(10) 0.7397(12) 0.065(4) Uani 0.539(7) 1 d D . P D 2
H33G H -0.1631 0.7112 0.7879 0.078 Uiso 0.539(7) 1 calc R U P D 2
H33H H -0.0856 0.7011 0.7344 0.078 Uiso 0.539(7) 1 calc R U P D 2
C34G C -0.2189(8) 0.7402(9) 0.6963(8) 0.080(4) Uani 0.539(7) 1 d D . P D 2
H34G H -0.1960 0.7600 0.6485 0.096 Uiso 0.539(7) 1 calc R U P D 2
H34H H -0.2280 0.6881 0.7102 0.096 Uiso 0.539(7) 1 calc R U P D 2
C35G C -0.3113(8) 0.7870(9) 0.6974(9) 0.090(4) Uani 0.539(7) 1 d D . P D 2
H35G H -0.3027 0.8400 0.6792 0.109 Uiso 0.539(7) 1 calc R U P D 2
H35H H -0.3305 0.7706 0.7458 0.109 Uiso 0.539(7) 1 calc R U P D 2
C36G C -0.3916(9) 0.7875(11) 0.6601(10) 0.097(5) Uani 0.539(7) 1 d D . P D 2
H36G H -0.3774 0.8109 0.6107 0.116 Uiso 0.539(7) 1 calc R U P D 2
H36H H -0.3965 0.7344 0.6740 0.116 Uiso 0.539(7) 1 calc R U P D 2
C37G C -0.4827(11) 0.8282(12) 0.6716(13) 0.095(7) Uani 0.539(7) 1 d D . P D 2
H37G H -0.4784 0.8821 0.6541 0.114 Uiso 0.539(7) 1 calc R U P D 2
H37H H -0.4929 0.8079 0.7215 0.114 Uiso 0.539(7) 1 calc R U P D 2
C38G C -0.5676(15) 0.826(3) 0.641(3) 0.121(15) Uani 0.539(7) 1 d D . P D 2
H38G H -0.5723 0.7719 0.6582 0.146 Uiso 0.539(7) 1 calc R U P D 2
H38H H -0.5589 0.8472 0.5912 0.146 Uiso 0.539(7) 1 calc R U P D 2
C39G C -0.6594(16) 0.868(2) 0.6560(18) 0.125(12) Uani 0.539(7) 1 d D . P D 2
H39J H -0.7109 0.8649 0.6321 0.188 Uiso 0.539(7) 1 calc R U P D 2
H39K H -0.6556 0.9209 0.6402 0.188 Uiso 0.539(7) 1 calc R U P D 2
H39L H -0.6717 0.8444 0.7052 0.188 Uiso 0.539(7) 1 calc R U P D 2
C40F C 0.0042(5) 0.8785(4) 0.7493(3) 0.066(2) Uani 1 1 d . . . . .
H40E H 0.0220 0.9003 0.7005 0.079 Uiso 1 1 calc R U . . .
H40F H -0.0484 0.9157 0.7553 0.079 Uiso 1 1 calc R U . . .
C41F C 0.0876(5) 0.8693(3) 0.7902(3) 0.0592(18) Uani 1 1 d . . . . .
H41E H 0.0687 0.8528 0.8386 0.071 Uiso 1 1 calc R U . . .
H41F H 0.1391 0.8294 0.7876 0.071 Uiso 1 1 calc R U . . .
C42F C 0.1228(6) 0.9412(4) 0.7648(4) 0.075(2) Uani 1 1 d . . . . .
H42E H 0.0706 0.9808 0.7674 0.090 Uiso 1 1 calc R U . . .
H42F H 0.1404 0.9577 0.7161 0.090 Uiso 1 1 calc R U . . .
C43F C 0.2056(6) 0.9361(4) 0.8026(4) 0.082(3) Uani 1 1 d . . . . .
H43E H 0.2587 0.8976 0.7991 0.098 Uiso 1 1 calc R U . . .
H43F H 0.1889 0.9189 0.8514 0.098 Uiso 1 1 calc R U . . .
C44F C 0.2377(7) 1.0114(5) 0.7756(6) 0.114(3) Uani 1 1 d . . . . .
H44E H 0.2420 1.0327 0.7253 0.137 Uiso 1 1 calc R U . . .
H44F H 0.1878 1.0468 0.7863 0.137 Uiso 1 1 calc R U . . .
C45F C 0.3214(6) 1.0103(5) 0.7993(7) 0.128(4) Uani 1 1 d . . . . .
H45E H 0.3191 0.9849 0.8497 0.153 Uiso 1 1 calc R U . . .
H45F H 0.3268 1.0634 0.7850 0.153 Uiso 1 1 calc R U . . .
C46F C 0.4138(6) 0.9700(5) 0.7759(6) 0.108(3) Uani 1 1 d . . . . .
H46E H 0.4656 0.9603 0.8067 0.130 Uiso 1 1 calc R U . . .
H46F H 0.4036 0.9200 0.7833 0.130 Uiso 1 1 calc R U . . .
C47F C 0.4479(8) 1.0095(6) 0.7038(6) 0.132(4) Uani 1 1 d . . . . .
H47G H 0.3961 1.0242 0.6721 0.198 Uiso 1 1 calc R U . . .
H47H H 0.5004 0.9751 0.6949 0.198 Uiso 1 1 calc R U . . .
H47I H 0.4696 1.0550 0.6975 0.198 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.387(7) . ?
N1 C4 1.401(7) . ?
N1 C31 1.479(7) . ?
C1 C2 1.416(7) . ?
C1 C5 1.384(8) . ?
C2 C3 1.447(8) . ?
C2 C8 1.377(8) . ?
C3 C4 1.420(8) . ?
C3 C21 1.368(8) . ?
C4 C18 1.377(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(7) . ?
C6 C7 1.432(7) . ?
C6 C9 1.452(8) . ?
C7 C8 1.396(8) . ?
C7 C12 1.442(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(8) . ?
C9 C14 1.414(8) . ?
C10 C11 1.423(8) . ?
C10 C17 1.408(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.347(8) . ?
C12 C13 1.511(8) . ?
C13 H13G 0.9800 . ?
C13 H13H 0.9800 . ?
C13 H13I 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.380(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.392(8) . ?
C19 C20 1.436(8) . ?
C19 C22 1.456(8) . ?
C20 C21 1.393(8) . ?
C20 C25 1.441(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(8) . ?
C22 C27 1.393(9) . ?
C23 C24 1.418(9) . ?
C23 C30 1.405(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.364(8) . ?
C25 C26 1.491(8) . ?
C26 H26J 0.9800 . ?
C26 H26K 0.9800 . ?
C26 H26L 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.374(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.356(9) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 H31D 1.0000 . ?
C31 C32 1.445(8) . ?
C31 C40 1.37(3) . ?
C31 C40A 1.558(12) . ?
C32 H32I 0.9900 . ?
C32 H32J 0.9900 . ?
C32 C33 1.474(6) . ?
C33 H33I 0.9900 . ?
C33 H33J 0.9900 . ?
C33 C34 1.486(6) . ?
C34 H34I 0.9900 . ?
C34 H34J 0.9900 . ?
C34 C35 1.461(6) . ?
C35 H35I 0.9900 . ?
C35 H35J 0.9900 . ?
C35 C36 1.479(6) . ?
C36 H36I 0.9900 . ?
C36 H36J 0.9900 . ?
C36 C37 1.453(6) . ?
C37 H37I 0.9900 . ?
C37 H37J 0.9900 . ?
C37 C38 1.473(6) . ?
C38 H38I 0.9900 . ?
C38 H38J 0.9900 . ?
C38 C39 1.501(7) . ?
C39 H39M 0.9800 . ?
C39 H39N 0.9800 . ?
C39 H39O 0.9800 . ?
C40 H40G 0.9900 . ?
C40 H40H 0.9900 . ?
C40 C41 1.476(7) . ?
C41 H41G 0.9900 . ?
C41 H41H 0.9900 . ?
C41 C42 1.489(6) . ?
C42 H42G 0.9900 . ?
C42 H42H 0.9900 . ?
C42 C43 1.464(7) . ?
C43 H43G 0.9900 . ?
C43 H43H 0.9900 . ?
C43 C44 1.484(7) . ?
C44 H44G 0.9900 . ?
C44 H44H 0.9900 . ?
C44 C45 1.454(7) . ?
C45 H45G 0.9900 . ?
C45 H45H 0.9900 . ?
C45 C46 1.479(7) . ?
C46 H46G 0.9900 . ?
C46 H46H 0.9900 . ?
C46 C47 1.503(8) . ?
C47 H47J 0.9800 . ?
C47 H47K 0.9800 . ?
C47 H47L 0.9800 . ?
C40A H40I 0.9900 . ?
C40A H40J 0.9900 . ?
C40A C41A 1.475(7) . ?
C41A H41I 0.9900 . ?
C41A H41J 0.9900 . ?
C41A C42A 1.491(6) . ?
C42A H42I 0.9900 . ?
C42A H42J 0.9900 . ?
C42A C43A 1.465(6) . ?
C43A H43I 0.9900 . ?
C43A H43J 0.9900 . ?
C43A C44A 1.484(6) . ?
C44A H44I 0.9900 . ?
C44A H44J 0.9900 . ?
C44A C45A 1.455(7) . ?
C45A H45I 0.9900 . ?
C45A H45J 0.9900 . ?
C45A C46A 1.481(7) . ?
C46A H46I 0.9900 . ?
C46A H46J 0.9900 . ?
C46A C47A 1.503(8) . ?
C47A H47M 0.9800 . ?
C47A H47N 0.9800 . ?
C47A H47O 0.9800 . ?
N1C C1C 1.397(7) . ?
N1C C4C 1.410(7) . ?
N1C C31C 1.460(7) . ?
C1C C2C 1.407(7) . ?
C1C C5C 1.390(8) . ?
C2C C3C 1.453(7) . ?
C2C C8C 1.367(7) . ?
C3C C4C 1.422(7) . ?
C3C C21C 1.379(7) . ?
C4C C18C 1.365(8) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.387(7) . ?
C6C C7C 1.432(7) . ?
C6C C9C 1.461(8) . ?
C7C C8C 1.403(7) . ?
C7C C12C 1.439(8) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.401(8) . ?
C9C C14C 1.408(8) . ?
C10C C11C 1.435(8) . ?
C10C C17C 1.416(8) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.353(8) . ?
C12C C13C 1.490(8) . ?
C13C H13A 0.9800 . ?
C13C H13B 0.9800 . ?
C13C H13C 0.9800 . ?
C14C H14C 0.9500 . ?
C14C C15C 1.368(8) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.404(9) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.367(9) . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
C18C C19C 1.396(8) . ?
C19C C20C 1.426(8) . ?
C19C C22C 1.448(8) . ?
C20C C21C 1.396(7) . ?
C20C C25C 1.449(8) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.405(8) . ?
C22C C27C 1.410(8) . ?
C23C C24C 1.435(8) . ?
C23C C30C 1.404(8) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.336(8) . ?
C25C C26C 1.504(8) . ?
C26C H26A 0.9800 . ?
C26C H26B 0.9800 . ?
C26C H26C 0.9800 . ?
C27C H27C 0.9500 . ?
C27C C28C 1.379(9) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.377(9) . ?
C29C H29C 0.9500 . ?
C29C C30C 1.362(9) . ?
C30C H30C 0.9500 . ?
C31C H31C 1.0000 . ?
C31C H31A 1.0000 . ?
C31C C32C 1.523(14) . ?
C31C C40C 1.535(14) . ?
C31C C32D 1.384(16) . ?
C31C C40D 1.436(12) . ?
C32C H32A 0.9900 . ?
C32C H32B 0.9900 . ?
C32C C33C 1.476(7) . ?
C33C H33A 0.9900 . ?
C33C H33B 0.9900 . ?
C33C C34C 1.489(6) . ?
C34C H34A 0.9900 . ?
C34C H34B 0.9900 . ?
C34C C35C 1.464(7) . ?
C35C H35A 0.9900 . ?
C35C H35B 0.9900 . ?
C35C C36C 1.484(7) . ?
C36C H36A 0.9900 . ?
C36C H36B 0.9900 . ?
C36C C37C 1.455(7) . ?
C37C H37A 0.9900 . ?
C37C H37B 0.9900 . ?
C37C C38C 1.479(7) . ?
C38C H38A 0.9900 . ?
C38C H38B 0.9900 . ?
C38C C39C 1.502(8) . ?
C39C H39A 0.9800 . ?
C39C H39B 0.9800 . ?
C39C H39C 0.9800 . ?
C40C H40A 0.9900 . ?
C40C H40B 0.9900 . ?
C40C C41C 1.476(7) . ?
C41C H41A 0.9900 . ?
C41C H41B 0.9900 . ?
C41C C42C 1.489(6) . ?
C42C H42A 0.9900 . ?
C42C H42B 0.9900 . ?
C42C C43C 1.465(7) . ?
C43C H43A 0.9900 . ?
C43C H43B 0.9900 . ?
C43C C44C 1.485(7) . ?
C44C H44A 0.9900 . ?
C44C H44B 0.9900 . ?
C44C C45C 1.454(7) . ?
C45C H45A 0.9900 . ?
C45C H45B 0.9900 . ?
C45C C46C 1.478(7) . ?
C46C H46A 0.9900 . ?
C46C H46B 0.9900 . ?
C46C C47C 1.503(8) . ?
C47C H47A 0.9800 . ?
C47C H47B 0.9800 . ?
C47C H47C 0.9800 . ?
C32D H32C 0.9900 . ?
C32D H32D 0.9900 . ?
C32D C33D 1.476(7) . ?
C33D H33C 0.9900 . ?
C33D H33D 0.9900 . ?
C33D C34D 1.489(6) . ?
C34D H34C 0.9900 . ?
C34D H34D 0.9900 . ?
C34D C35D 1.464(7) . ?
C35D H35C 0.9900 . ?
C35D H35D 0.9900 . ?
C35D C36D 1.484(7) . ?
C36D H36C 0.9900 . ?
C36D H36D 0.9900 . ?
C36D C37D 1.455(7) . ?
C37D H37C 0.9900 . ?
C37D H37D 0.9900 . ?
C37D C38D 1.478(7) . ?
C38D H38C 0.9900 . ?
C38D H38D 0.9900 . ?
C38D C39D 1.502(8) . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C40D H40C 0.9900 . ?
C40D H40D 0.9900 . ?
C40D C41D 1.476(7) . ?
C41D H41C 0.9900 . ?
C41D H41D 0.9900 . ?
C41D C42D 1.489(6) . ?
C42D H42C 0.9900 . ?
C42D H42D 0.9900 . ?
C42D C43D 1.465(7) . ?
C43D H43C 0.9900 . ?
C43D H43D 0.9900 . ?
C43D C44D 1.482(7) . ?
C44D H44C 0.9900 . ?
C44D H44D 0.9900 . ?
C44D C45D 1.452(7) . ?
C45D H45C 0.9900 . ?
C45D H45D 0.9900 . ?
C45D C46D 1.478(7) . ?
C46D H46C 0.9900 . ?
C46D H46D 0.9900 . ?
C46D C47D 1.503(8) . ?
C47D H47D 0.9800 . ?
C47D H47E 0.9800 . ?
C47D H47F 0.9800 . ?
N1F C1F 1.382(7) . ?
N1F C4F 1.393(7) . ?
N1F C31F 1.471(7) . ?
C1F C2F 1.424(8) . ?
C1F C5F 1.381(8) . ?
C2F C8F 1.359(8) . ?
C2F C3F 1.453(8) . ?
C5F H5F 0.9500 . ?
C5F C6F 1.400(8) . ?
C6F C7F 1.422(8) . ?
C6F C9F 1.452(8) . ?
C7F C8F 1.388(8) . ?
C7F C12F 1.459(8) . ?
C8F H8F 0.9500 . ?
C9F C10F 1.418(8) . ?
C9F C14F 1.403(8) . ?
C10F C11F 1.417(9) . ?
C10F C17F 1.399(9) . ?
C11F H11F 0.9500 . ?
C11F C12F 1.344(8) . ?
C12F C13F 1.508(9) . ?
C13F H13D 0.9800 . ?
C13F H13E 0.9800 . ?
C13F H13F 0.9800 . ?
C14F H14F 0.9500 . ?
C14F C15F 1.364(8) . ?
C15F H15F 0.9500 . ?
C15F C16F 1.374(9) . ?
C16F H16F 0.9500 . ?
C16F C17F 1.384(9) . ?
C17F H17F 0.9500 . ?
C3F C4F 1.419(8) . ?
C3F C21F 1.377(8) . ?
C4F C18F 1.379(8) . ?
C18F H18F 0.9500 . ?
C18F C19F 1.401(9) . ?
C19F C20F 1.436(10) . ?
C19F C22F 1.468(10) . ?
C20F C21F 1.392(9) . ?
C20F C25F 1.441(9) . ?
C21F H21F 0.9500 . ?
C22F C23F 1.390(11) . ?
C22F C27F 1.415(11) . ?
C23F C24F 1.431(12) . ?
C23F C30F 1.409(11) . ?
C24F H24F 0.9500 . ?
C24F C25F 1.344(11) . ?
C25F C26F 1.493(12) . ?
C26F H26D 0.9800 . ?
C26F H26E 0.9800 . ?
C26F H26F 0.9800 . ?
C27F H27F 0.9500 . ?
C27F C28F 1.375(10) . ?
C28F H28F 0.9500 . ?
C28F C29F 1.382(13) . ?
C29F H29F 0.9500 . ?
C29F C30F 1.377(13) . ?
C30F H30F 0.9500 . ?
C18G H18G 0.9500 . ?
C18G C19G 1.401(9) . ?
C19G C20G 1.436(10) . ?
C19G C22G 1.468(10) . ?
C20G C21G 1.393(10) . ?
C20G C25G 1.442(10) . ?
C21G H21G 0.9500 . ?
C22G C23G 1.389(11) . ?
C22G C27G 1.418(11) . ?
C23G C24G 1.432(12) . ?
C23G C30G 1.410(11) . ?
C24G H24G 0.9500 . ?
C24G C25G 1.345(11) . ?
C25G C26G 1.495(12) . ?
C26G H26G 0.9800 . ?
C26G H26H 0.9800 . ?
C26G H26I 0.9800 . ?
C27G H27G 0.9500 . ?
C27G C28G 1.375(10) . ?
C28G H28G 0.9500 . ?
C28G C29G 1.384(13) . ?
C29G H29G 0.9500 . ?
C29G C30G 1.378(13) . ?
C30G H30G 0.9500 . ?
C31F H31F 1.0000 . ?
C31F H31B 1.0000 . ?
C31F C32F 1.46(4) . ?
C31F C32G 1.58(3) . ?
C31F C40F 1.513(9) . ?
C32F H32E 0.9900 . ?
C32F H32F 0.9900 . ?
C32F C33F 1.476(7) . ?
C33F H33E 0.9900 . ?
C33F H33F 0.9900 . ?
C33F C34F 1.491(6) . ?
C34F H34E 0.9900 . ?
C34F H34F 0.9900 . ?
C34F C35F 1.465(7) . ?
C35F H35E 0.9900 . ?
C35F H35F 0.9900 . ?
C35F C36F 1.487(7) . ?
C36F H36E 0.9900 . ?
C36F H36F 0.9900 . ?
C36F C37F 1.458(7) . ?
C37F H37E 0.9900 . ?
C37F H37F 0.9900 . ?
C37F C38F 1.479(7) . ?
C38F H38E 0.9900 . ?
C38F H38F 0.9900 . ?
C38F C39F 1.503(8) . ?
C39F H39G 0.9800 . ?
C39F H39H 0.9800 . ?
C39F H39I 0.9800 . ?
C32G H32G 0.9900 . ?
C32G H32H 0.9900 . ?
C32G C33G 1.476(7) . ?
C33G H33G 0.9900 . ?
C33G H33H 0.9900 . ?
C33G C34G 1.491(6) . ?
C34G H34G 0.9900 . ?
C34G H34H 0.9900 . ?
C34G C35G 1.464(6) . ?
C35G H35G 0.9900 . ?
C35G H35H 0.9900 . ?
C35G C36G 1.487(7) . ?
C36G H36G 0.9900 . ?
C36G H36H 0.9900 . ?
C36G C37G 1.458(7) . ?
C37G H37G 0.9900 . ?
C37G H37H 0.9900 . ?
C37G C38G 1.479(7) . ?
C38G H38G 0.9900 . ?
C38G H38H 0.9900 . ?
C38G C39G 1.503(8) . ?
C39G H39J 0.9800 . ?
C39G H39K 0.9800 . ?
C39G H39L 0.9800 . ?
C40F H40E 0.9900 . ?
C40F H40F 0.9900 . ?
C40F C41F 1.509(9) . ?
C41F H41E 0.9900 . ?
C41F H41F 0.9900 . ?
C41F C42F 1.485(9) . ?
C42F H42E 0.9900 . ?
C42F H42F 0.9900 . ?
C42F C43F 1.490(10) . ?
C43F H43E 0.9900 . ?
C43F H43F 0.9900 . ?
C43F C44F 1.519(10) . ?
C44F H44E 0.9900 . ?
C44F H44F 0.9900 . ?
C44F C45F 1.361(12) . ?
C45F H45E 0.9900 . ?
C45F H45F 0.9900 . ?
C45F C46F 1.576(12) . ?
C46F H46E 0.9900 . ?
C46F H46F 0.9900 . ?
C46F C47F 1.503(13) . ?
C47F H47G 0.9800 . ?
C47F H47H 0.9800 . ?
C47F H47I 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 C4 108.7(4) . . ?
C1 N1 C31 124.6(5) . . ?
C4 N1 C31 124.5(5) . . ?
N1 C1 C2 109.0(5) . . ?
C5 C1 N1 130.0(5) . . ?
C5 C1 C2 121.0(5) . . ?
C1 C2 C3 107.0(5) . . ?
C8 C2 C1 118.8(5) . . ?
C8 C2 C3 134.1(5) . . ?
C4 C3 C2 106.5(5) . . ?
C21 C3 C2 134.3(5) . . ?
C21 C3 C4 119.2(6) . . ?
N1 C4 C3 108.7(5) . . ?
C18 C4 N1 130.7(5) . . ?
C18 C4 C3 120.6(5) . . ?
C1 C5 H5 120.0 . . ?
C1 C5 C6 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 C9 121.9(5) . . ?
C7 C6 C9 118.4(5) . . ?
C6 C7 C12 119.5(5) . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 C12 121.9(5) . . ?
C2 C8 C7 121.8(5) . . ?
C2 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C6 120.1(5) . . ?
C10 C9 C14 118.0(5) . . ?
C14 C9 C6 121.9(5) . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 C17 119.8(6) . . ?
C17 C10 C11 121.1(6) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(6) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C13 118.3(5) . . ?
C11 C12 C7 120.1(5) . . ?
C11 C12 C13 121.6(5) . . ?
C12 C13 H13G 109.5 . . ?
C12 C13 H13H 109.5 . . ?
C12 C13 H13I 109.5 . . ?
H13G C13 H13H 109.5 . . ?
H13G C13 H13I 109.5 . . ?
H13H C13 H13I 109.5 . . ?
C9 C14 H14 119.6 . . ?
C15 C14 C9 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C10 C17 H17 119.5 . . ?
C16 C17 C10 120.9(6) . . ?
C16 C17 H17 119.5 . . ?
C4 C18 H18 119.8 . . ?
C4 C18 C19 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 C22 121.7(5) . . ?
C20 C19 C22 118.8(5) . . ?
C19 C20 C25 119.6(6) . . ?
C21 C20 C19 118.6(5) . . ?
C21 C20 C25 121.8(6) . . ?
C3 C21 C20 121.8(6) . . ?
C3 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C19 119.9(6) . . ?
C27 C22 C19 122.1(6) . . ?
C27 C22 C23 118.0(6) . . ?
C22 C23 C24 119.2(6) . . ?
C22 C23 C30 119.7(6) . . ?
C30 C23 C24 121.1(6) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.2(6) . . ?
C25 C24 H24 118.4 . . ?
C20 C25 C26 120.1(6) . . ?
C24 C25 C20 119.3(6) . . ?
C24 C25 C26 120.6(6) . . ?
C25 C26 H26J 109.5 . . ?
C25 C26 H26K 109.5 . . ?
C25 C26 H26L 109.5 . . ?
H26J C26 H26K 109.5 . . ?
H26J C26 H26L 109.5 . . ?
H26K C26 H26L 109.5 . . ?
C22 C27 H27 119.3 . . ?
C28 C27 C22 121.3(7) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(7) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(7) . . ?
C30 C29 H29 120.3 . . ?
C23 C30 H30 119.4 . . ?
C29 C30 C23 121.2(7) . . ?
C29 C30 H30 119.4 . . ?
N1 C31 H31 95.3 . . ?
N1 C31 H31D 104.4 . . ?
N1 C31 C40A 109.3(6) . . ?
C32 C31 N1 113.1(5) . . ?
C32 C31 H31 95.3 . . ?
C32 C31 H31D 104.4 . . ?
C32 C31 C40A 119.5(6) . . ?
C40 C31 N1 117.4(14) . . ?
C40 C31 H31 95.3 . . ?
C40 C31 C32 127.0(14) . . ?
C40A C31 H31D 104.4 . . ?
C31 C32 H32I 107.2 . . ?
C31 C32 H32J 107.2 . . ?
C31 C32 C33 120.3(6) . . ?
H32I C32 H32J 106.9 . . ?
C33 C32 H32I 107.2 . . ?
C33 C32 H32J 107.2 . . ?
C32 C33 H33I 107.7 . . ?
C32 C33 H33J 107.7 . . ?
C32 C33 C34 118.4(5) . . ?
H33I C33 H33J 107.1 . . ?
C34 C33 H33I 107.7 . . ?
C34 C33 H33J 107.7 . . ?
C33 C34 H34I 107.1 . . ?
C33 C34 H34J 107.1 . . ?
H34I C34 H34J 106.8 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34I 107.1 . . ?
C35 C34 H34J 107.1 . . ?
C34 C35 H35I 107.5 . . ?
C34 C35 H35J 107.5 . . ?
C34 C35 C36 119.2(6) . . ?
H35I C35 H35J 107.0 . . ?
C36 C35 H35I 107.5 . . ?
C36 C35 H35J 107.5 . . ?
C35 C36 H36I 107.2 . . ?
C35 C36 H36J 107.2 . . ?
H36I C36 H36J 106.8 . . ?
C37 C36 C35 120.6(6) . . ?
C37 C36 H36I 107.2 . . ?
C37 C36 H36J 107.2 . . ?
C36 C37 H37I 107.5 . . ?
C36 C37 H37J 107.5 . . ?
C36 C37 C38 119.3(6) . . ?
H37I C37 H37J 107.0 . . ?
C38 C37 H37I 107.5 . . ?
C38 C37 H37J 107.5 . . ?
C37 C38 H38I 107.4 . . ?
C37 C38 H38J 107.4 . . ?
C37 C38 C39 119.6(7) . . ?
H38I C38 H38J 107.0 . . ?
C39 C38 H38I 107.4 . . ?
C39 C38 H38J 107.4 . . ?
C38 C39 H39M 109.5 . . ?
C38 C39 H39N 109.5 . . ?
C38 C39 H39O 109.5 . . ?
H39M C39 H39N 109.5 . . ?
H39M C39 H39O 109.5 . . ?
H39N C39 H39O 109.5 . . ?
C31 C40 H40G 106.1 . . ?
C31 C40 H40H 106.1 . . ?
C31 C40 C41 125(2) . . ?
H40G C40 H40H 106.3 . . ?
C41 C40 H40G 106.1 . . ?
C41 C40 H40H 106.1 . . ?
C40 C41 H41G 107.0 . . ?
C40 C41 H41H 107.0 . . ?
C40 C41 C42 121(2) . . ?
H41G C41 H41H 106.8 . . ?
C42 C41 H41G 107.0 . . ?
C42 C41 H41H 107.0 . . ?
C41 C42 H42G 107.1 . . ?
C41 C42 H42H 107.1 . . ?
H42G C42 H42H 106.8 . . ?
C43 C42 C41 121(2) . . ?
C43 C42 H42G 107.1 . . ?
C43 C42 H42H 107.1 . . ?
C42 C43 H43G 106.3 . . ?
C42 C43 H43H 106.3 . . ?
C42 C43 C44 124(2) . . ?
H43G C43 H43H 106.4 . . ?
C44 C43 H43G 106.3 . . ?
C44 C43 H43H 106.3 . . ?
C43 C44 H44G 107.2 . . ?
C43 C44 H44H 107.2 . . ?
H44G C44 H44H 106.8 . . ?
C45 C44 C43 120(2) . . ?
C45 C44 H44G 107.2 . . ?
C45 C44 H44H 107.2 . . ?
C44 C45 H45G 106.9 . . ?
C44 C45 H45H 106.9 . . ?
C44 C45 C46 122(2) . . ?
H45G C45 H45H 106.7 . . ?
C46 C45 H45G 106.9 . . ?
C46 C45 H45H 106.9 . . ?
C45 C46 H46G 108.8 . . ?
C45 C46 H46H 108.8 . . ?
C45 C46 C47 114(2) . . ?
H46G C46 H46H 107.7 . . ?
C47 C46 H46G 108.8 . . ?
C47 C46 H46H 108.8 . . ?
C46 C47 H47J 109.5 . . ?
C46 C47 H47K 109.5 . . ?
C46 C47 H47L 109.5 . . ?
H47J C47 H47K 109.5 . . ?
H47J C47 H47L 109.5 . . ?
H47K C47 H47L 109.5 . . ?
C31 C40A H40I 108.4 . . ?
C31 C40A H40J 108.4 . . ?
H40I C40A H40J 107.4 . . ?
C41A C40A C31 115.7(8) . . ?
C41A C40A H40I 108.4 . . ?
C41A C40A H40J 108.4 . . ?
C40A C41A H41I 108.3 . . ?
C40A C41A H41J 108.3 . . ?
C40A C41A C42A 115.9(11) . . ?
H41I C41A H41J 107.4 . . ?
C42A C41A H41I 108.3 . . ?
C42A C41A H41J 108.3 . . ?
C41A C42A H42I 108.2 . . ?
C41A C42A H42J 108.2 . . ?
H42I C42A H42J 107.4 . . ?
C43A C42A C41A 116.3(10) . . ?
C43A C42A H42I 108.2 . . ?
C43A C42A H42J 108.2 . . ?
C42A C43A H43I 107.7 . . ?
C42A C43A H43J 107.7 . . ?
C42A C43A C44A 118.6(10) . . ?
H43I C43A H43J 107.1 . . ?
C44A C43A H43I 107.7 . . ?
C44A C43A H43J 107.7 . . ?
C43A C44A H44I 107.4 . . ?
C43A C44A H44J 107.4 . . ?
H44I C44A H44J 106.9 . . ?
C45A C44A C43A 119.8(11) . . ?
C45A C44A H44I 107.4 . . ?
C45A C44A H44J 107.4 . . ?
C44A C45A H45I 107.7 . . ?
C44A C45A H45J 107.7 . . ?
C44A C45A C46A 118.3(11) . . ?
H45I C45A H45J 107.1 . . ?
C46A C45A H45I 107.7 . . ?
C46A C45A H45J 107.7 . . ?
C45A C46A H46I 109.1 . . ?
C45A C46A H46J 109.1 . . ?
C45A C46A C47A 112.3(12) . . ?
H46I C46A H46J 107.9 . . ?
C47A C46A H46I 109.1 . . ?
C47A C46A H46J 109.1 . . ?
C46A C47A H47M 109.5 . . ?
C46A C47A H47N 109.5 . . ?
C46A C47A H47O 109.5 . . ?
H47M C47A H47N 109.5 . . ?
H47M C47A H47O 109.5 . . ?
H47N C47A H47O 109.5 . . ?
C1C N1C C4C 107.6(4) . . ?
C1C N1C C31C 127.3(5) . . ?
C4C N1C C31C 125.1(5) . . ?
N1C C1C C2C 110.7(5) . . ?
C5C C1C N1C 128.7(5) . . ?
C5C C1C C2C 120.6(5) . . ?
C1C C2C C3C 105.8(5) . . ?
C8C C2C C1C 119.8(5) . . ?
C8C C2C C3C 134.4(5) . . ?
C4C C3C C2C 107.6(5) . . ?
C21C C3C C2C 134.1(5) . . ?
C21C C3C C4C 118.4(5) . . ?
N1C C4C C3C 108.4(5) . . ?
C18C C4C N1C 130.2(5) . . ?
C18C C4C C3C 121.5(5) . . ?
C1C C5C H5C 120.3 . . ?
C6C C5C C1C 119.5(5) . . ?
C6C C5C H5C 120.3 . . ?
C5C C6C C7C 120.7(5) . . ?
C5C C6C C9C 121.0(5) . . ?
C7C C6C C9C 118.3(5) . . ?
C6C C7C C12C 120.7(5) . . ?
C8C C7C C6C 117.7(5) . . ?
C8C C7C C12C 121.6(5) . . ?
C2C C8C C7C 121.7(5) . . ?
C2C C8C H8C 119.2 . . ?
C7C C8C H8C 119.2 . . ?
C10C C9C C6C 119.5(5) . . ?
C10C C9C C14C 117.9(5) . . ?
C14C C9C C6C 122.6(5) . . ?
C9C C10C C11C 119.7(5) . . ?
C9C C10C C17C 119.8(6) . . ?
C17C C10C C11C 120.5(6) . . ?
C10C C11C H11C 118.7 . . ?
C12C C11C C10C 122.7(6) . . ?
C12C C11C H11C 118.7 . . ?
C7C C12C C13C 120.7(5) . . ?
C11C C12C C7C 119.2(5) . . ?
C11C C12C C13C 120.0(5) . . ?
C12C C13C H13A 109.5 . . ?
C12C C13C H13B 109.5 . . ?
C12C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
C9C C14C H14C 119.1 . . ?
C15C C14C C9C 121.8(6) . . ?
C15C C14C H14C 119.1 . . ?
C14C C15C H15C 120.0 . . ?
C14C C15C C16C 120.0(6) . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C H16C 120.2 . . ?
C17C C16C C15C 119.7(6) . . ?
C17C C16C H16C 120.2 . . ?
C10C C17C H17C 119.6 . . ?
C16C C17C C10C 120.7(6) . . ?
C16C C17C H17C 119.6 . . ?
C4C C18C H18C 119.8 . . ?
C4C C18C C19C 120.4(5) . . ?
C19C C18C H18C 119.8 . . ?
C18C C19C C20C 118.9(5) . . ?
C18C C19C C22C 121.4(5) . . ?
C20C C19C C22C 119.6(5) . . ?
C19C C20C C25C 119.2(5) . . ?
C21C C20C C19C 119.5(5) . . ?
C21C C20C C25C 121.3(5) . . ?
C3C C21C C20C 121.2(5) . . ?
C3C C21C H21C 119.4 . . ?
C20C C21C H21C 119.4 . . ?
C23C C22C C19C 119.7(5) . . ?
C23C C22C C27C 117.1(6) . . ?
C27C C22C C19C 123.1(6) . . ?
C22C C23C C24C 118.1(5) . . ?
C30C C23C C22C 119.6(6) . . ?
C30C C23C C24C 122.2(6) . . ?
C23C C24C H24C 118.0 . . ?
C25C C24C C23C 124.1(5) . . ?
C25C C24C H24C 118.0 . . ?
C20C C25C C26C 120.0(5) . . ?
C24C C25C C20C 119.3(5) . . ?
C24C C25C C26C 120.7(5) . . ?
C25C C26C H26A 109.5 . . ?
C25C C26C H26B 109.5 . . ?
C25C C26C H26C 109.5 . . ?
H26A C26C H26B 109.5 . . ?
H26A C26C H26C 109.5 . . ?
H26B C26C H26C 109.5 . . ?
C22C C27C H27C 119.1 . . ?
C28C C27C C22C 121.8(6) . . ?
C28C C27C H27C 119.1 . . ?
C27C C28C H28C 119.9 . . ?
C29C C28C C27C 120.1(6) . . ?
C29C C28C H28C 119.9 . . ?
C28C C29C H29C 120.2 . . ?
C30C C29C C28C 119.6(6) . . ?
C30C C29C H29C 120.2 . . ?
C23C C30C H30C 119.2 . . ?
C29C C30C C23C 121.6(6) . . ?
C29C C30C H30C 119.2 . . ?
N1C C31C H31C 90.2 . . ?
N1C C31C H31A 91.4 . . ?
N1C C31C C32C 110.0(6) . . ?
N1C C31C C40C 113.2(7) . . ?
C32C C31C H31C 90.2 . . ?
C32C C31C C40C 136.8(8) . . ?
C40C C31C H31C 90.2 . . ?
C32D C31C N1C 117.0(8) . . ?
C32D C31C H31A 91.4 . . ?
C32D C31C C40D 128.5(9) . . ?
C40D C31C N1C 114.3(6) . . ?
C40D C31C H31A 91.4 . . ?
C31C C32C H32A 106.9 . . ?
C31C C32C H32B 106.9 . . ?
H32A C32C H32B 106.7 . . ?
C33C C32C C31C 121.7(11) . . ?
C33C C32C H32A 106.9 . . ?
C33C C32C H32B 106.9 . . ?
C32C C33C H33A 108.5 . . ?
C32C C33C H33B 108.5 . . ?
C32C C33C C34C 115.0(13) . . ?
H33A C33C H33B 107.5 . . ?
C34C C33C H33A 108.5 . . ?
C34C C33C H33B 108.5 . . ?
C33C C34C H34A 106.9 . . ?
C33C C34C H34B 106.9 . . ?
H34A C34C H34B 106.7 . . ?
C35C C34C C33C 121.6(11) . . ?
C35C C34C H34A 106.9 . . ?
C35C C34C H34B 106.9 . . ?
C34C C35C H35A 108.4 . . ?
C34C C35C H35B 108.4 . . ?
C34C C35C C36C 115.6(13) . . ?
H35A C35C H35B 107.5 . . ?
C36C C35C H35A 108.4 . . ?
C36C C35C H35B 108.4 . . ?
C35C C36C H36A 106.8 . . ?
C35C C36C H36B 106.8 . . ?
H36A C36C H36B 106.6 . . ?
C37C C36C C35C 122.3(11) . . ?
C37C C36C H36A 106.8 . . ?
C37C C36C H36B 106.8 . . ?
C36C C37C H37A 108.4 . . ?
C36C C37C H37B 108.4 . . ?
C36C C37C C38C 115.6(13) . . ?
H37A C37C H37B 107.4 . . ?
C38C C37C H37A 108.4 . . ?
C38C C37C H37B 108.4 . . ?
C37C C38C H38A 108.4 . . ?
C37C C38C H38B 108.4 . . ?
C37C C38C C39C 115.7(15) . . ?
H38A C38C H38B 107.4 . . ?
C39C C38C H38A 108.4 . . ?
C39C C38C H38B 108.4 . . ?
C38C C39C H39A 109.5 . . ?
C38C C39C H39B 109.5 . . ?
C38C C39C H39C 109.5 . . ?
H39A C39C H39B 109.5 . . ?
H39A C39C H39C 109.5 . . ?
H39B C39C H39C 109.5 . . ?
C31C C40C H40A 106.9 . . ?
C31C C40C H40B 106.9 . . ?
H40A C40C H40B 106.7 . . ?
C41C C40C C31C 121.7(11) . . ?
C41C C40C H40A 106.9 . . ?
C41C C40C H40B 106.9 . . ?
C40C C41C H41A 107.5 . . ?
C40C C41C H41B 107.5 . . ?
C40C C41C C42C 119.5(15) . . ?
H41A C41C H41B 107.0 . . ?
C42C C41C H41A 107.5 . . ?
C42C C41C H41B 107.5 . . ?
C41C C42C H42A 107.5 . . ?
C41C C42C H42B 107.5 . . ?
H42A C42C H42B 107.0 . . ?
C43C C42C C41C 119.1(12) . . ?
C43C C42C H42A 107.5 . . ?
C43C C42C H42B 107.5 . . ?
C42C C43C H43A 107.6 . . ?
C42C C43C H43B 107.6 . . ?
C42C C43C C44C 118.9(16) . . ?
H43A C43C H43B 107.0 . . ?
C44C C43C H43A 107.6 . . ?
C44C C43C H43B 107.6 . . ?
C43C C44C H44A 108.8 . . ?
C43C C44C H44B 108.8 . . ?
H44A C44C H44B 107.7 . . ?
C45C C44C C43C 113.7(17) . . ?
C45C C44C H44A 108.8 . . ?
C45C C44C H44B 108.8 . . ?
C44C C45C H45A 107.2 . . ?
C44C C45C H45B 107.2 . . ?
C44C C45C C46C 120.6(18) . . ?
H45A C45C H45B 106.8 . . ?
C46C C45C H45A 107.2 . . ?
C46C C45C H45B 107.2 . . ?
C45C C46C H46A 109.5 . . ?
C45C C46C H46B 109.5 . . ?
C45C C46C C47C 110.9(17) . . ?
H46A C46C H46B 108.0 . . ?
C47C C46C H46A 109.5 . . ?
C47C C46C H46B 109.5 . . ?
C46C C47C H47A 109.5 . . ?
C46C C47C H47B 109.5 . . ?
C46C C47C H47C 109.5 . . ?
H47A C47C H47B 109.5 . . ?
H47A C47C H47C 109.5 . . ?
H47B C47C H47C 109.5 . . ?
C31C C32D H32C 106.9 . . ?
C31C C32D H32D 106.9 . . ?
C31C C32D C33D 121.5(13) . . ?
H32C C32D H32D 106.7 . . ?
C33D C32D H32C 106.9 . . ?
C33D C32D H32D 106.9 . . ?
C32D C33D H33C 107.9 . . ?
C32D C33D H33D 107.9 . . ?
C32D C33D C34D 117.5(15) . . ?
H33C C33D H33D 107.2 . . ?
C34D C33D H33C 107.9 . . ?
C34D C33D H33D 107.9 . . ?
C33D C34D H34C 107.2 . . ?
C33D C34D H34D 107.2 . . ?
H34C C34D H34D 106.8 . . ?
C35D C34D C33D 120.6(12) . . ?
C35D C34D H34C 107.2 . . ?
C35D C34D H34D 107.2 . . ?
C34D C35D H35C 108.1 . . ?
C34D C35D H35D 108.1 . . ?
C34D C35D C36D 116.8(14) . . ?
H35C C35D H35D 107.3 . . ?
C36D C35D H35C 108.1 . . ?
C36D C35D H35D 108.1 . . ?
C35D C36D H36C 106.7 . . ?
C35D C36D H36D 106.7 . . ?
H36C C36D H36D 106.6 . . ?
C37D C36D C35D 122.5(13) . . ?
C37D C36D H36C 106.7 . . ?
C37D C36D H36D 106.7 . . ?
C36D C37D H37C 108.0 . . ?
C36D C37D H37D 108.0 . . ?
C36D C37D C38D 117.2(15) . . ?
H37C C37D H37D 107.2 . . ?
C38D C37D H37C 108.0 . . ?
C38D C37D H37D 108.0 . . ?
C37D C38D H38C 108.0 . . ?
C37D C38D H38D 108.0 . . ?
C37D C38D C39D 117.1(17) . . ?
H38C C38D H38D 107.3 . . ?
C39D C38D H38C 108.0 . . ?
C39D C38D H38D 108.0 . . ?
C38D C39D H39D 109.5 . . ?
C38D C39D H39E 109.5 . . ?
C38D C39D H39F 109.5 . . ?
H39D C39D H39E 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C31C C40D H40C 107.9 . . ?
C31C C40D H40D 107.9 . . ?
C31C C40D C41D 117.7(10) . . ?
H40C C40D H40D 107.2 . . ?
C41D C40D H40C 107.9 . . ?
C41D C40D H40D 107.9 . . ?
C40D C41D H41C 108.1 . . ?
C40D C41D H41D 108.1 . . ?
C40D C41D C42D 116.7(12) . . ?
H41C C41D H41D 107.3 . . ?
C42D C41D H41C 108.1 . . ?
C42D C41D H41D 108.1 . . ?
C41D C42D H42C 108.2 . . ?
C41D C42D H42D 108.2 . . ?
H42C C42D H42D 107.3 . . ?
C43D C42D C41D 116.4(10) . . ?
C43D C42D H42C 108.2 . . ?
C43D C42D H42D 108.2 . . ?
C42D C43D H43C 106.8 . . ?
C42D C43D H43D 106.8 . . ?
C42D C43D C44D 122.2(15) . . ?
H43C C43D H43D 106.6 . . ?
C44D C43D H43C 106.8 . . ?
C44D C43D H43D 106.8 . . ?
C43D C44D H44C 107.1 . . ?
C43D C44D H44D 107.1 . . ?
H44C C44D H44D 106.8 . . ?
C45D C44D C43D 121.1(14) . . ?
C45D C44D H44C 107.1 . . ?
C45D C44D H44D 107.1 . . ?
C44D C45D H45C 109.0 . . ?
C44D C45D H45D 109.0 . . ?
C44D C45D C46D 113.0(15) . . ?
H45C C45D H45D 107.8 . . ?
C46D C45D H45C 109.0 . . ?
C46D C45D H45D 109.0 . . ?
C45D C46D H46C 109.4 . . ?
C45D C46D H46D 109.4 . . ?
C45D C46D C47D 111.2(15) . . ?
H46C C46D H46D 108.0 . . ?
C47D C46D H46C 109.4 . . ?
C47D C46D H46D 109.4 . . ?
C46D C47D H47D 109.5 . . ?
C46D C47D H47E 109.5 . . ?
C46D C47D H47F 109.5 . . ?
H47D C47D H47E 109.5 . . ?
H47D C47D H47F 109.5 . . ?
H47E C47D H47F 109.5 . . ?
C1F N1F C4F 108.2(5) . . ?
C1F N1F C31F 126.5(5) . . ?
C4F N1F C31F 124.5(5) . . ?
N1F C1F C2F 110.1(5) . . ?
C5F C1F N1F 130.0(5) . . ?
C5F C1F C2F 120.0(5) . . ?
C1F C2F C3F 105.6(5) . . ?
C8F C2F C1F 119.7(5) . . ?
C8F C2F C3F 134.7(6) . . ?
C1F C5F H5F 120.0 . . ?
C1F C5F C6F 120.1(5) . . ?
C6F C5F H5F 120.0 . . ?
C5F C6F C7F 119.6(5) . . ?
C5F C6F C9F 121.1(5) . . ?
C7F C6F C9F 119.3(5) . . ?
C6F C7F C12F 119.6(5) . . ?
C8F C7F C6F 119.0(6) . . ?
C8F C7F C12F 121.4(6) . . ?
C2F C8F C7F 121.7(6) . . ?
C2F C8F H8F 119.2 . . ?
C7F C8F H8F 119.2 . . ?
C10F C9F C6F 119.1(5) . . ?
C14F C9F C6F 123.3(5) . . ?
C14F C9F C10F 117.7(5) . . ?
C11F C10F C9F 119.3(6) . . ?
C17F C10F C9F 119.6(6) . . ?
C17F C10F C11F 121.1(6) . . ?
C10F C11F H11F 118.3 . . ?
C12F C11F C10F 123.4(6) . . ?
C12F C11F H11F 118.3 . . ?
C7F C12F C13F 120.1(6) . . ?
C11F C12F C7F 119.1(6) . . ?
C11F C12F C13F 120.8(6) . . ?
C12F C13F H13D 109.5 . . ?
C12F C13F H13E 109.5 . . ?
C12F C13F H13F 109.5 . . ?
H13D C13F H13E 109.5 . . ?
H13D C13F H13F 109.5 . . ?
H13E C13F H13F 109.5 . . ?
C9F C14F H14F 119.2 . . ?
C15F C14F C9F 121.7(6) . . ?
C15F C14F H14F 119.2 . . ?
C14F C15F H15F 119.7 . . ?
C14F C15F C16F 120.7(7) . . ?
C16F C15F H15F 119.7 . . ?
C15F C16F H16F 120.0 . . ?
C15F C16F C17F 120.0(6) . . ?
C17F C16F H16F 120.0 . . ?
C10F C17F H17F 119.8 . . ?
C16F C17F C10F 120.5(6) . . ?
C16F C17F H17F 119.8 . . ?
C4F C3F C2F 106.9(5) . . ?
C21F C3F C2F 128.4(7) . . ?
C21F C3F C4F 124.6(7) . . ?
N1F C4F C3F 109.2(5) . . ?
C18F C4F N1F 133.7(7) . . ?
C18F C4F C3F 117.1(6) . . ?
C4F C18F H18F 119.9 . . ?
C4F C18F C19F 120.1(8) . . ?
C19F C18F H18F 119.9 . . ?
C18F C19F C20F 121.3(8) . . ?
C18F C19F C22F 120.5(8) . . ?
C20F C19F C22F 118.1(7) . . ?
C19F C20F C25F 119.8(8) . . ?
C21F C20F C19F 118.6(7) . . ?
C21F C20F C25F 121.6(8) . . ?
C3F C21F C20F 118.2(8) . . ?
C3F C21F H21F 120.9 . . ?
C20F C21F H21F 120.9 . . ?
C23F C22F C19F 120.0(9) . . ?
C23F C22F C27F 118.4(8) . . ?
C27F C22F C19F 121.6(8) . . ?
C22F C23F C24F 119.3(8) . . ?
C22F C23F C30F 120.0(10) . . ?
C30F C23F C24F 120.7(9) . . ?
C23F C24F H24F 118.5 . . ?
C25F C24F C23F 123.0(8) . . ?
C25F C24F H24F 118.5 . . ?
C20F C25F C26F 120.7(8) . . ?
C24F C25F C20F 119.8(9) . . ?
C24F C25F C26F 119.5(8) . . ?
C25F C26F H26D 109.5 . . ?
C25F C26F H26E 109.5 . . ?
C25F C26F H26F 109.5 . . ?
H26D C26F H26E 109.5 . . ?
H26D C26F H26F 109.5 . . ?
H26E C26F H26F 109.5 . . ?
C22F C27F H27F 119.7 . . ?
C28F C27F C22F 120.7(9) . . ?
C28F C27F H27F 119.7 . . ?
C27F C28F H28F 119.7 . . ?
C27F C28F C29F 120.5(11) . . ?
C29F C28F H28F 119.7 . . ?
C28F C29F H29F 120.0 . . ?
C30F C29F C28F 119.9(9) . . ?
C30F C29F H29F 120.0 . . ?
C23F C30F H30F 119.8 . . ?
C29F C30F C23F 120.3(10) . . ?
C29F C30F H30F 119.8 . . ?
C19G C18G H18G 120.7 . . ?
C18G C19G C20G 118.3(9) . . ?
C18G C19G C22G 122.6(9) . . ?
C20G C19G C22G 119.1(9) . . ?
C19G C20G C25G 118.3(9) . . ?
C21G C20G C19G 118.3(9) . . ?
C21G C20G C25G 123.4(10) . . ?
C20G C21G H21G 116.9 . . ?
C23G C22G C19G 119.5(10) . . ?
C23G C22G C27G 117.7(10) . . ?
C27G C22G C19G 122.9(9) . . ?
C22G C23G C24G 119.6(10) . . ?
C22G C23G C30G 120.8(12) . . ?
C30G C23G C24G 119.6(10) . . ?
C23G C24G H24G 118.9 . . ?
C25G C24G C23G 122.1(11) . . ?
C25G C24G H24G 118.9 . . ?
C20G C25G C26G 117.0(10) . . ?
C24G C25G C20G 121.1(11) . . ?
C24G C25G C26G 122.0(10) . . ?
C25G C26G H26G 109.5 . . ?
C25G C26G H26H 109.5 . . ?
C25G C26G H26I 109.5 . . ?
H26G C26G H26H 109.5 . . ?
H26G C26G H26I 109.5 . . ?
H26H C26G H26I 109.5 . . ?
C22G C27G H27G 118.9 . . ?
C28G C27G C22G 122.2(12) . . ?
C28G C27G H27G 118.9 . . ?
C27G C28G H28G 120.9 . . ?
C27G C28G C29G 118.3(14) . . ?
C29G C28G H28G 120.9 . . ?
C28G C29G H29G 119.0 . . ?
C30G C29G C28G 122.1(12) . . ?
C30G C29G H29G 119.0 . . ?
C23G C30G H30G 120.5 . . ?
C29G C30G C23G 119.0(12) . . ?
C29G C30G H30G 120.5 . . ?
N1F C31F H31F 106.0 . . ?
N1F C31F H31B 105.4 . . ?
N1F C31F C32G 107.3(17) . . ?
N1F C31F C40F 110.5(5) . . ?
C32F C31F N1F 121(2) . . ?
C32F C31F H31F 106.0 . . ?
C32F C31F C40F 106.6(12) . . ?
C32G C31F H31B 105.4 . . ?
C40F C31F H31F 106.0 . . ?
C40F C31F H31B 105.4 . . ?
C40F C31F C32G 121.7(11) . . ?
C31F C32F H32E 109.3 . . ?
C31F C32F H32F 109.3 . . ?
C31F C32F C33F 112(3) . . ?
H32E C32F H32F 108.0 . . ?
C33F C32F H32E 109.3 . . ?
C33F C32F H32F 109.3 . . ?
C32F C33F H33E 108.2 . . ?
C32F C33F H33F 108.2 . . ?
C32F C33F C34F 116.3(17) . . ?
H33E C33F H33F 107.4 . . ?
C34F C33F H33E 108.2 . . ?
C34F C33F H33F 108.2 . . ?
C33F C34F H34E 108.0 . . ?
C33F C34F H34F 108.0 . . ?
H34E C34F H34F 107.2 . . ?
C35F C34F C33F 117.2(13) . . ?
C35F C34F H34E 108.0 . . ?
C35F C34F H34F 108.0 . . ?
C34F C35F H35E 107.8 . . ?
C34F C35F H35F 107.8 . . ?
C34F C35F C36F 117.9(13) . . ?
H35E C35F H35F 107.2 . . ?
C36F C35F H35E 107.8 . . ?
C36F C35F H35F 107.8 . . ?
C35F C36F H36E 107.8 . . ?
C35F C36F H36F 107.8 . . ?
H36E C36F H36F 107.1 . . ?
C37F C36F C35F 118.1(14) . . ?
C37F C36F H36E 107.8 . . ?
C37F C36F H36F 107.8 . . ?
C36F C37F H37E 108.1 . . ?
C36F C37F H37F 108.1 . . ?
C36F C37F C38F 116.8(16) . . ?
H37E C37F H37F 107.3 . . ?
C38F C37F H37E 108.1 . . ?
C38F C37F H37F 108.1 . . ?
C37F C38F H38E 108.4 . . ?
C37F C38F H38F 108.4 . . ?
C37F C38F C39F 115.3(17) . . ?
H38E C38F H38F 107.5 . . ?
C39F C38F H38E 108.4 . . ?
C39F C38F H38F 108.4 . . ?
C38F C39F H39G 109.5 . . ?
C38F C39F H39H 109.5 . . ?
C38F C39F H39I 109.5 . . ?
H39G C39F H39H 109.5 . . ?
H39G C39F H39I 109.5 . . ?
H39H C39F H39I 109.5 . . ?
C31F C32G H32G 107.1 . . ?
C31F C32G H32H 107.1 . . ?
H32G C32G H32H 106.8 . . ?
C33G C32G C31F 121(2) . . ?
C33G C32G H32G 107.1 . . ?
C33G C32G H32H 107.1 . . ?
C32G C33G H33G 108.0 . . ?
C32G C33G H33H 108.0 . . ?
C32G C33G C34G 117.2(16) . . ?
H33G C33G H33H 107.2 . . ?
C34G C33G H33G 108.0 . . ?
C34G C33G H33H 108.0 . . ?
C33G C34G H34G 107.9 . . ?
C33G C34G H34H 107.9 . . ?
H34G C34G H34H 107.2 . . ?
C35G C34G C33G 117.5(10) . . ?
C35G C34G H34G 107.9 . . ?
C35G C34G H34H 107.9 . . ?
C34G C35G H35G 107.5 . . ?
C34G C35G H35H 107.5 . . ?
C34G C35G C36G 119.2(11) . . ?
H35G C35G H35H 107.0 . . ?
C36G C35G H35G 107.5 . . ?
C36G C35G H35H 107.5 . . ?
C35G C36G H36G 108.6 . . ?
C35G C36G H36H 108.6 . . ?
H36G C36G H36H 107.6 . . ?
C37G C36G C35G 114.6(12) . . ?
C37G C36G H36G 108.6 . . ?
C37G C36G H36H 108.6 . . ?
C36G C37G H37G 107.8 . . ?
C36G C37G H37H 107.8 . . ?
C36G C37G C38G 118.0(14) . . ?
H37G C37G H37H 107.1 . . ?
C38G C37G H37G 107.8 . . ?
C38G C37G H37H 107.8 . . ?
C37G C38G H38G 108.4 . . ?
C37G C38G H38H 108.4 . . ?
C37G C38G C39G 115.4(15) . . ?
H38G C38G H38H 107.5 . . ?
C39G C38G H38G 108.4 . . ?
C39G C38G H38H 108.4 . . ?
C38G C39G H39J 109.5 . . ?
C38G C39G H39K 109.5 . . ?
C38G C39G H39L 109.5 . . ?
H39J C39G H39K 109.5 . . ?
H39J C39G H39L 109.5 . . ?
H39K C39G H39L 109.5 . . ?
C31F C40F H40E 108.3 . . ?
C31F C40F H40F 108.3 . . ?
H40E C40F H40F 107.4 . . ?
C41F C40F C31F 116.0(5) . . ?
C41F C40F H40E 108.3 . . ?
C41F C40F H40F 108.3 . . ?
C40F C41F H41E 109.3 . . ?
C40F C41F H41F 109.3 . . ?
H41E C41F H41F 107.9 . . ?
C42F C41F C40F 111.8(6) . . ?
C42F C41F H41E 109.3 . . ?
C42F C41F H41F 109.3 . . ?
C41F C42F H42E 108.6 . . ?
C41F C42F H42F 108.6 . . ?
C41F C42F C43F 114.6(6) . . ?
H42E C42F H42F 107.6 . . ?
C43F C42F H42E 108.6 . . ?
C43F C42F H42F 108.6 . . ?
C42F C43F H43E 109.1 . . ?
C42F C43F H43F 109.1 . . ?
C42F C43F C44F 112.6(8) . . ?
H43E C43F H43F 107.8 . . ?
C44F C43F H43E 109.1 . . ?
C44F C43F H43F 109.1 . . ?
C43F C44F H44E 108.0 . . ?
C43F C44F H44F 108.0 . . ?
H44E C44F H44F 107.3 . . ?
C45F C44F C43F 117.1(9) . . ?
C45F C44F H44E 108.0 . . ?
C45F C44F H44F 108.0 . . ?
C44F C45F H45E 108.0 . . ?
C44F C45F H45F 108.0 . . ?
C44F C45F C46F 117.0(9) . . ?
H45E C45F H45F 107.3 . . ?
C46F C45F H45E 108.0 . . ?
C46F C45F H45F 108.0 . . ?
C45F C46F H46E 107.6 . . ?
C45F C46F H46F 107.6 . . ?
H46E C46F H46F 107.1 . . ?
C47F C46F C45F 118.7(9) . . ?
C47F C46F H46E 107.6 . . ?
C47F C46F H46F 107.6 . . ?
C46F C47F H47G 109.5 . . ?
C46F C47F H47H 109.5 . . ?
C46F C47F H47I 109.5 . . ?
H47G C47F H47H 109.5 . . ?
H47G C47F H47I 109.5 . . ?
H47H C47F H47I 109.5 . . ?

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 C2 C3 0.6(6) . . . . ?
N1 C1 C2 C8 -178.7(5) . . . . ?
N1 C1 C5 C6 179.0(5) . . . . ?
N1 C4 C18 C19 178.0(5) . . . . ?
N1 C31 C32 C33 -49.0(9) . . . . ?
N1 C31 C40 C41 -7(4) . . . . ?
N1 C31 C40A C41A 59.4(12) . . . . ?
C1 N1 C4 C3 -2.1(6) . . . . ?
C1 N1 C4 C18 179.9(6) . . . . ?
C1 N1 C31 C32 123.8(6) . . . . ?
C1 N1 C31 C40 -73.2(16) . . . . ?
C1 N1 C31 C40A -100.5(7) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C1 C2 C3 C21 179.7(6) . . . . ?
C1 C2 C8 C7 1.1(8) . . . . ?
C1 C5 C6 C7 -1.9(8) . . . . ?
C1 C5 C6 C9 -179.6(5) . . . . ?
C2 C1 C5 C6 0.0(8) . . . . ?
C2 C3 C4 N1 2.4(6) . . . . ?
C2 C3 C4 C18 -179.4(5) . . . . ?
C2 C3 C21 C20 179.6(5) . . . . ?
C3 C2 C8 C7 -178.0(5) . . . . ?
C3 C4 C18 C19 0.2(8) . . . . ?
C4 N1 C1 C2 0.9(6) . . . . ?
C4 N1 C1 C5 -178.2(5) . . . . ?
C4 N1 C31 C32 -75.0(7) . . . . ?
C4 N1 C31 C40 88.1(16) . . . . ?
C4 N1 C31 C40A 60.8(8) . . . . ?
C4 C3 C21 C20 1.3(8) . . . . ?
C4 C18 C19 C20 -0.6(8) . . . . ?
C4 C18 C19 C22 -178.9(5) . . . . ?
C5 C1 C2 C3 179.8(5) . . . . ?
C5 C1 C2 C8 0.5(8) . . . . ?
C5 C6 C7 C8 3.4(8) . . . . ?
C5 C6 C7 C12 -175.7(5) . . . . ?
C5 C6 C9 C10 173.6(5) . . . . ?
C5 C6 C9 C14 -7.9(8) . . . . ?
C6 C7 C8 C2 -3.0(8) . . . . ?
C6 C7 C12 C11 1.6(8) . . . . ?
C6 C7 C12 C13 -178.9(5) . . . . ?
C6 C9 C10 C11 2.5(8) . . . . ?
C6 C9 C10 C17 -178.4(5) . . . . ?
C6 C9 C14 C15 179.4(5) . . . . ?
C7 C6 C9 C10 -4.1(8) . . . . ?
C7 C6 C9 C14 174.4(5) . . . . ?
C8 C2 C3 C4 177.3(6) . . . . ?
C8 C2 C3 C21 -1.2(11) . . . . ?
C8 C7 C12 C11 -177.4(5) . . . . ?
C8 C7 C12 C13 2.0(8) . . . . ?
C9 C6 C7 C8 -178.9(5) . . . . ?
C9 C6 C7 C12 2.1(7) . . . . ?
C9 C10 C11 C12 1.3(9) . . . . ?
C9 C10 C17 C16 -2.2(9) . . . . ?
C9 C14 C15 C16 0.2(9) . . . . ?
C10 C9 C14 C15 -2.1(8) . . . . ?
C10 C11 C12 C7 -3.3(9) . . . . ?
C10 C11 C12 C13 177.2(5) . . . . ?
C11 C10 C17 C16 176.9(6) . . . . ?
C12 C7 C8 C2 176.0(5) . . . . ?
C14 C9 C10 C11 -176.0(5) . . . . ?
C14 C9 C10 C17 3.1(8) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C15 C16 C17 C10 0.2(10) . . . . ?
C17 C10 C11 C12 -177.8(6) . . . . ?
C18 C19 C20 C21 1.2(8) . . . . ?
C18 C19 C20 C25 -179.2(5) . . . . ?
C18 C19 C22 C23 176.9(5) . . . . ?
C18 C19 C22 C27 -3.1(9) . . . . ?
C19 C20 C21 C3 -1.6(8) . . . . ?
C19 C20 C25 C24 3.3(8) . . . . ?
C19 C20 C25 C26 -178.7(5) . . . . ?
C19 C22 C23 C24 1.3(8) . . . . ?
C19 C22 C23 C30 -179.0(5) . . . . ?
C19 C22 C27 C28 179.2(6) . . . . ?
C20 C19 C22 C23 -1.5(8) . . . . ?
C20 C19 C22 C27 178.6(5) . . . . ?
C21 C3 C4 N1 -178.8(5) . . . . ?
C21 C3 C4 C18 -0.6(8) . . . . ?
C21 C20 C25 C24 -177.1(5) . . . . ?
C21 C20 C25 C26 0.9(8) . . . . ?
C22 C19 C20 C21 179.6(5) . . . . ?
C22 C19 C20 C25 -0.8(7) . . . . ?
C22 C23 C24 C25 1.3(8) . . . . ?
C22 C23 C30 C29 -0.4(9) . . . . ?
C22 C27 C28 C29 -0.1(11) . . . . ?
C23 C22 C27 C28 -0.7(9) . . . . ?
C23 C24 C25 C20 -3.6(8) . . . . ?
C23 C24 C25 C26 178.4(5) . . . . ?
C24 C23 C30 C29 179.3(6) . . . . ?
C25 C20 C21 C3 178.9(5) . . . . ?
C27 C22 C23 C24 -178.7(5) . . . . ?
C27 C22 C23 C30 0.9(8) . . . . ?
C27 C28 C29 C30 0.6(10) . . . . ?
C28 C29 C30 C23 -0.4(10) . . . . ?
C30 C23 C24 C25 -178.4(5) . . . . ?
C31 N1 C1 C2 164.7(5) . . . . ?
C31 N1 C1 C5 -14.4(9) . . . . ?
C31 N1 C4 C3 -165.9(5) . . . . ?
C31 N1 C4 C18 16.1(9) . . . . ?
C31 C32 C33 C34 -179.3(6) . . . . ?
C31 C40 C41 C42 -175(4) . . . . ?
C31 C40A C41A C42A 173.6(12) . . . . ?
C32 C31 C40 C41 153(3) . . . . ?
C32 C31 C40A C41A -168.1(10) . . . . ?
C32 C33 C34 C35 179.6(6) . . . . ?
C33 C34 C35 C36 178.9(6) . . . . ?
C34 C35 C36 C37 174.4(7) . . . . ?
C35 C36 C37 C38 176.5(7) . . . . ?
C36 C37 C38 C39 -179.6(7) . . . . ?
C40 C31 C32 C33 149.9(17) . . . . ?
C40 C31 C40A C41A -54(4) . . . . ?
C40 C41 C42 C43 -167(5) . . . . ?
C41 C42 C43 C44 -158(5) . . . . ?
C42 C43 C44 C45 -59(7) . . . . ?
C43 C44 C45 C46 -165(4) . . . . ?
C44 C45 C46 C47 -45(8) . . . . ?
C40A C31 C32 C33 -179.9(7) . . . . ?
C40A C31 C40 C41 71(5) . . . . ?
C40A C41A C42A C43A -177.0(16) . . . . ?
C41A C42A C43A C44A 168.0(17) . . . . ?
C42A C43A C44A C45A 171.0(17) . . . . ?
C43A C44A C45A C46A 177.6(16) . . . . ?
C44A C45A C46A C47A 68(2) . . . . ?
N1C C1C C2C C3C -0.2(6) . . . . ?
N1C C1C C2C C8C -179.5(4) . . . . ?
N1C C1C C5C C6C 178.8(5) . . . . ?
N1C C4C C18C C19C -179.6(5) . . . . ?
N1C C31C C32C C33C -57.9(17) . . . . ?
N1C C31C C40C C41C -43(2) . . . . ?
N1C C31C C32D C33D 34(2) . . . . ?
N1C C31C C40D C41D 50.3(15) . . . . ?
C1C N1C C4C C3C -0.2(6) . . . . ?
C1C N1C C4C C18C -179.9(5) . . . . ?
C1C N1C C31C C32C 104.2(8) . . . . ?
C1C N1C C31C C40C -76.3(9) . . . . ?
C1C N1C C31C C32D 69.2(10) . . . . ?
C1C N1C C31C C40D -115.4(8) . . . . ?
C1C C2C C3C C4C 0.1(5) . . . . ?
C1C C2C C3C C21C 179.0(6) . . . . ?
C1C C2C C8C C7C 0.0(8) . . . . ?
C1C C5C C6C C7C 1.5(8) . . . . ?
C1C C5C C6C C9C -177.4(5) . . . . ?
C2C C1C C5C C6C -1.4(8) . . . . ?
C2C C3C C4C N1C 0.0(6) . . . . ?
C2C C3C C4C C18C 179.7(5) . . . . ?
C2C C3C C21C C20C 179.6(5) . . . . ?
C3C C2C C8C C7C -179.0(5) . . . . ?
C3C C4C C18C C19C 0.7(8) . . . . ?
C4C N1C C1C C2C 0.3(6) . . . . ?
C4C N1C C1C C5C -179.9(5) . . . . ?
C4C N1C C31C C32C -74.4(9) . . . . ?
C4C N1C C31C C40C 105.2(8) . . . . ?
C4C N1C C31C C32D -109.4(9) . . . . ?
C4C N1C C31C C40D 66.0(8) . . . . ?
C4C C3C C21C C20C -1.5(7) . . . . ?
C4C C18C C19C C20C -1.2(8) . . . . ?
C4C C18C C19C C22C 177.2(5) . . . . ?
C5C C1C C2C C3C 179.9(5) . . . . ?
C5C C1C C2C C8C 0.6(8) . . . . ?
C5C C6C C7C C8C -0.9(7) . . . . ?
C5C C6C C7C C12C -179.9(5) . . . . ?
C5C C6C C9C C10C 179.8(5) . . . . ?
C5C C6C C9C C14C 0.8(8) . . . . ?
C6C C7C C8C C2C 0.1(7) . . . . ?
C6C C7C C12C C11C 0.2(8) . . . . ?
C6C C7C C12C C13C 178.7(5) . . . . ?
C6C C9C C10C C11C -0.1(8) . . . . ?
C6C C9C C10C C17C -178.3(5) . . . . ?
C6C C9C C14C C15C 178.4(5) . . . . ?
C7C C6C C9C C10C 0.9(7) . . . . ?
C7C C6C C9C C14C -178.1(5) . . . . ?
C8C C2C C3C C4C 179.3(6) . . . . ?
C8C C2C C3C C21C -1.8(10) . . . . ?
C8C C7C C12C C11C -178.8(5) . . . . ?
C8C C7C C12C C13C -0.2(8) . . . . ?
C9C C6C C7C C8C 178.1(4) . . . . ?
C9C C6C C7C C12C -0.9(7) . . . . ?
C9C C10C C11C C12C -0.7(8) . . . . ?
C9C C10C C17C C16C -0.9(9) . . . . ?
C9C C14C C15C C16C 0.6(10) . . . . ?
C10C C9C C14C C15C -0.6(9) . . . . ?
C10C C11C C12C C7C 0.6(8) . . . . ?
C10C C11C C12C C13C -177.9(5) . . . . ?
C11C C10C C17C C16C -179.1(6) . . . . ?
C12C C7C C8C C2C 179.1(5) . . . . ?
C14C C9C C10C C11C 179.0(5) . . . . ?
C14C C9C C10C C17C 0.8(8) . . . . ?
C14C C15C C16C C17C -0.7(10) . . . . ?
C15C C16C C17C C10C 0.9(9) . . . . ?
C17C C10C C11C C12C 177.5(5) . . . . ?
C18C C19C C20C C21C 0.3(7) . . . . ?
C18C C19C C20C C25C 179.8(5) . . . . ?
C18C C19C C22C C23C -179.2(5) . . . . ?
C18C C19C C22C C27C 0.4(8) . . . . ?
C19C C20C C21C C3C 1.1(8) . . . . ?
C19C C20C C25C C24C -1.0(8) . . . . ?
C19C C20C C25C C26C -179.8(5) . . . . ?
C19C C22C C23C C24C 0.0(8) . . . . ?
C19C C22C C23C C30C 178.8(5) . . . . ?
C19C C22C C27C C28C -178.5(6) . . . . ?
C20C C19C C22C C23C -0.9(8) . . . . ?
C20C C19C C22C C27C 178.8(5) . . . . ?
C21C C3C C4C N1C -179.1(4) . . . . ?
C21C C3C C4C C18C 0.6(8) . . . . ?
C21C C20C C25C C24C 178.4(5) . . . . ?
C21C C20C C25C C26C -0.4(8) . . . . ?
C22C C19C C20C C21C -178.1(5) . . . . ?
C22C C19C C20C C25C 1.4(7) . . . . ?
C22C C23C C24C C25C 0.3(8) . . . . ?
C22C C23C C30C C29C -0.2(9) . . . . ?
C22C C27C C28C C29C -0.4(10) . . . . ?
C23C C22C C27C C28C 1.2(9) . . . . ?
C23C C24C C25C C20C 0.2(8) . . . . ?
C23C C24C C25C C26C 179.0(5) . . . . ?
C24C C23C C30C C29C 178.5(6) . . . . ?
C25C C20C C21C C3C -178.4(5) . . . . ?
C27C C22C C23C C24C -179.6(5) . . . . ?
C27C C22C C23C C30C -0.9(8) . . . . ?
C27C C28C C29C C30C -0.7(10) . . . . ?
C28C C29C C30C C23C 1.1(10) . . . . ?
C30C C23C C24C C25C -178.4(6) . . . . ?
C31C N1C C1C C2C -178.5(5) . . . . ?
C31C N1C C1C C5C 1.4(9) . . . . ?
C31C N1C C4C C3C 178.6(5) . . . . ?
C31C N1C C4C C18C -1.1(9) . . . . ?
C31C C32C C33C C34C -179.6(12) . . . . ?
C31C C40C C41C C42C -179.8(15) . . . . ?
C31C C32D C33D C34D 177.0(16) . . . . ?
C31C C40D C41D C42D -179.1(12) . . . . ?
C32C C31C C40C C41C 136.2(17) . . . . ?
C32C C31C C32D C33D -51(2) . . . . ?
C32C C31C C40D C41D -174.2(13) . . . . ?
C32C C33C C34C C35C 179.7(18) . . . . ?
C33C C34C C35C C36C -175.7(17) . . . . ?
C34C C35C C36C C37C -179.1(18) . . . . ?
C35C C36C C37C C38C -179.5(18) . . . . ?
C36C C37C C38C C39C 175(2) . . . . ?
C40C C31C C32C C33C 122.7(16) . . . . ?
C40C C31C C32D C33D 177.5(17) . . . . ?
C40C C31C C40D C41D -46.2(16) . . . . ?
C40C C41C C42C C43C -169(2) . . . . ?
C41C C42C C43C C44C -180(2) . . . . ?
C42C C43C C44C C45C 73(3) . . . . ?
C43C C44C C45C C46C 138(3) . . . . ?
C44C C45C C46C C47C -161(3) . . . . ?
C32D C31C C32C C33C 51(2) . . . . ?
C32D C31C C40C C41C 172.4(17) . . . . ?
C32D C31C C40D C41D -135.0(14) . . . . ?
C32D C33D C34D C35D -176(2) . . . . ?
C33D C34D C35D C36D -175(2) . . . . ?
C34D C35D C36D C37D -167(2) . . . . ?
C35D C36D C37D C38D 173(2) . . . . ?
C36D C37D C38D C39D -174(3) . . . . ?
C40D C31C C32C C33C 165.0(14) . . . . ?
C40D C31C C40C C41C 56.7(19) . . . . ?
C40D C31C C32D C33D -140.3(17) . . . . ?
C40D C41D C42D C43D 176.9(16) . . . . ?
C41D C42D C43D C44D -169.0(19) . . . . ?
C42D C43D C44D C45D -52(4) . . . . ?
C43D C44D C45D C46D 154(2) . . . . ?
C44D C45D C46D C47D -175(3) . . . . ?
N1F C1F C2F C8F 179.0(5) . . . . ?
N1F C1F C2F C3F 0.7(6) . . . . ?
N1F C1F C5F C6F -178.1(5) . . . . ?
N1F C4F C18F C19F -179.6(12) . . . . ?
N1F C31F C32F C33F 59(6) . . . . ?
N1F C31F C32G C33G 45(5) . . . . ?
N1F C31F C40F C41F -50.2(7) . . . . ?
C1F N1F C4F C3F -0.5(6) . . . . ?
C1F N1F C4F C18F 179.9(16) . . . . ?
C1F N1F C31F C32F 67(3) . . . . ?
C1F N1F C31F C32G 76(2) . . . . ?
C1F N1F C31F C40F -58.5(7) . . . . ?
C1F C2F C8F C7F -0.4(9) . . . . ?
C1F C2F C3F C4F -1.0(6) . . . . ?
C1F C2F C3F C21F -176.4(10) . . . . ?
C1F C5F C6F C7F -0.7(8) . . . . ?
C1F C5F C6F C9F 177.4(5) . . . . ?
C2F C1F C5F C6F 0.7(8) . . . . ?
C2F C3F C4F N1F 0.9(7) . . . . ?
C2F C3F C4F C18F -179.4(13) . . . . ?
C2F C3F C21F C20F 177.6(10) . . . . ?
C5F C1F C2F C8F -0.1(8) . . . . ?
C5F C1F C2F C3F -178.3(5) . . . . ?
C5F C6F C7F C8F 0.2(9) . . . . ?
C5F C6F C7F C12F -179.4(5) . . . . ?
C5F C6F C9F C10F -178.3(6) . . . . ?
C5F C6F C9F C14F 1.5(9) . . . . ?
C6F C7F C8F C2F 0.4(9) . . . . ?
C6F C7F C12F C11F -4.0(9) . . . . ?
C6F C7F C12F C13F 177.9(6) . . . . ?
C6F C9F C10F C11F -0.8(9) . . . . ?
C6F C9F C10F C17F 179.1(6) . . . . ?
C6F C9F C14F C15F -178.1(7) . . . . ?
C7F C6F C9F C10F -0.1(9) . . . . ?
C7F C6F C9F C14F 179.7(6) . . . . ?
C8F C2F C3F C4F -178.8(6) . . . . ?
C8F C2F C3F C21F 5.7(14) . . . . ?
C8F C7F C12F C11F 176.5(6) . . . . ?
C8F C7F C12F C13F -1.6(10) . . . . ?
C9F C6F C7F C8F -178.0(5) . . . . ?
C9F C6F C7F C12F 2.4(9) . . . . ?
C9F C10F C11F C12F -0.8(11) . . . . ?
C9F C10F C17F C16F -0.5(11) . . . . ?
C9F C14F C15F C16F -1.4(12) . . . . ?
C10F C9F C14F C15F 1.7(10) . . . . ?
C10F C11F C12F C7F 3.2(11) . . . . ?
C10F C11F C12F C13F -178.8(7) . . . . ?
C11F C10F C17F C16F 179.4(7) . . . . ?
C12F C7F C8F C2F 180.0(6) . . . . ?
C14F C9F C10F C11F 179.4(6) . . . . ?
C14F C9F C10F C17F -0.7(10) . . . . ?
C14F C15F C16F C17F 0.2(13) . . . . ?
C15F C16F C17F C10F 0.8(12) . . . . ?
C17F C10F C11F C12F 179.3(7) . . . . ?
C3F C2F C8F C7F 177.2(6) . . . . ?
C3F C4F C18F C19F 1(3) . . . . ?
C4F N1F C1F C2F -0.1(6) . . . . ?
C4F N1F C1F C5F 178.8(6) . . . . ?
C4F N1F C31F C32F -125(3) . . . . ?
C4F N1F C31F C32G -115(2) . . . . ?
C4F N1F C31F C40F 109.9(6) . . . . ?
C4F C3F C21F C20F 2.9(18) . . . . ?
C4F C18F C19F C20F 3(3) . . . . ?
C4F C18F C19F C22F 179.3(17) . . . . ?
C18F C19F C20F C21F -4(2) . . . . ?
C18F C19F C20F C25F 176.6(17) . . . . ?
C18F C19F C22F C23F -175.8(16) . . . . ?
C18F C19F C22F C27F 5(2) . . . . ?
C19F C20F C21F C3F 1(2) . . . . ?
C19F C20F C25F C24F -0.9(19) . . . . ?
C19F C20F C25F C26F 179.2(12) . . . . ?
C19F C22F C23F C24F -0.9(19) . . . . ?
C19F C22F C23F C30F 179.2(13) . . . . ?
C19F C22F C27F C28F -179.4(14) . . . . ?
C20F C19F C22F C23F 1(2) . . . . ?
C20F C19F C22F C27F -178.8(12) . . . . ?
C21F C3F C4F N1F 176.6(9) . . . . ?
C21F C3F C4F C18F -3.8(16) . . . . ?
C21F C20F C25F C24F 179.4(13) . . . . ?
C21F C20F C25F C26F -1(2) . . . . ?
C22F C19F C20F C21F 179.8(14) . . . . ?
C22F C19F C20F C25F 0(2) . . . . ?
C22F C23F C24F C25F -0.1(18) . . . . ?
C22F C23F C30F C29F 1.5(18) . . . . ?
C22F C27F C28F C29F -1.1(18) . . . . ?
C23F C22F C27F C28F 0.9(18) . . . . ?
C23F C24F C25F C20F 0.9(18) . . . . ?
C23F C24F C25F C26F -179.1(10) . . . . ?
C24F C23F C30F C29F -178.4(10) . . . . ?
C25F C20F C21F C3F -179.4(12) . . . . ?
C27F C22F C23F C24F 178.8(11) . . . . ?
C27F C22F C23F C30F -1.1(18) . . . . ?
C27F C28F C29F C30F 1.5(17) . . . . ?
C28F C29F C30F C23F -1.7(16) . . . . ?
C30F C23F C24F C25F 179.9(11) . . . . ?
C18G C19G C20G C21G 1(3) . . . . ?
C18G C19G C20G C25G -179(2) . . . . ?
C18G C19G C22G C23G -177(2) . . . . ?
C18G C19G C22G C27G 3(3) . . . . ?
C19G C20G C25G C24G -5(3) . . . . ?
C19G C20G C25G C26G 174.3(16) . . . . ?
C19G C22G C23G C24G -5(3) . . . . ?
C19G C22G C23G C30G 178.8(17) . . . . ?
C19G C22G C27G C28G -177.9(18) . . . . ?
C20G C19G C22G C23G 6(3) . . . . ?
C20G C19G C22G C27G -174.2(17) . . . . ?
C21G C20G C25G C24G 175.3(18) . . . . ?
C21G C20G C25G C26G -6(3) . . . . ?
C22G C19G C20G C21G 179.2(19) . . . . ?
C22G C19G C20G C25G -1(3) . . . . ?
C22G C23G C24G C25G 0(2) . . . . ?
C22G C23G C30G C29G 0(2) . . . . ?
C22G C27G C28G C29G -1(2) . . . . ?
C23G C22G C27G C28G 2(2) . . . . ?
C23G C24G C25G C20G 5(2) . . . . ?
C23G C24G C25G C26G -173.4(14) . . . . ?
C24G C23G C30G C29G -176.5(14) . . . . ?
C27G C22G C23G C24G 174.9(15) . . . . ?
C27G C22G C23G C30G -1(2) . . . . ?
C27G C28G C29G C30G 0(2) . . . . ?
C28G C29G C30G C23G 1(2) . . . . ?
C30G C23G C24G C25G 175.6(16) . . . . ?
C31F N1F C1F C2F 169.8(5) . . . . ?
C31F N1F C1F C5F -11.3(9) . . . . ?
C31F N1F C4F C3F -170.7(5) . . . . ?
C31F N1F C4F C18F 9.7(18) . . . . ?
C31F C32F C33F C34F 176(3) . . . . ?
C31F C32G C33G C34G -176(3) . . . . ?
C31F C40F C41F C42F 174.8(6) . . . . ?
C32F C31F C32G C33G -165(22) . . . . ?
C32F C31F C40F C41F 177(3) . . . . ?
C32F C33F C34F C35F 179(4) . . . . ?
C33F C34F C35F C36F -179.4(19) . . . . ?
C34F C35F C36F C37F -63(3) . . . . ?
C35F C36F C37F C38F -173(3) . . . . ?
C36F C37F C38F C39F 168(4) . . . . ?
C32G C31F C32F C33F 25(14) . . . . ?
C32G C31F C40F C41F -177(3) . . . . ?
C32G C33G C34G C35G -59(3) . . . . ?
C33G C34G C35G C36G -174.2(18) . . . . ?
C34G C35G C36G C37G 172.7(17) . . . . ?
C35G C36G C37G C38G -175(3) . . . . ?
C36G C37G C38G C39G 179(3) . . . . ?
C40F C31F C32F C33F -174(4) . . . . ?
C40F C31F C32G C33G 173(3) . . . . ?
C40F C41F C42F C43F -179.6(6) . . . . ?
C41F C42F C43F C44F -178.8(6) . . . . ?
C42F C43F C44F C45F -169.9(9) . . . . ?
C43F C44F C45F C46F 69.2(13) . . . . ?
C44F C45F C46F C47F 73.8(12) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform, Ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adac2
_database_code_depnum_ccdc_archive 'CCDC 1840335'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A&M University
United States of America
;
_audit_update_record             
;
2018-04-29 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT340_adac2               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01039 Ang.  
RESPONSE: The quality of the crystal was poor.
;
# end Validation Reply Form





_audit_creation_date             2016-03-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        DBTDCz
_chemical_formula_moiety         'C47 H51 N5 S2'
_chemical_formula_sum            'C47 H51 N5 S2'
_chemical_formula_weight         750.04
_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'
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                   8.7337(2)
_cell_length_b                   14.0615(4)
_cell_length_c                   17.5080(5)
_cell_angle_alpha                106.335(2)
_cell_angle_beta                 90.631(2)
_cell_angle_gamma                92.772(2)
_cell_volume                     2060.25(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.209
_cell_measurement_theta_min      2.631
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.7359
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1103 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.8831.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.1242
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25141
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.495
_diffrn_reflns_theta_min         2.631
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4025
_reflns_number_total             6474
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.1979
_refine_ls_R_factor_gt           0.1393
_refine_ls_restrained_S_all      1.115
_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)+17.2844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2478
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C32-C31 \\sim C32A-C31 \\sim C40A-C31 \\sim C40-C31
 with sigma of 0.02
 C34A-C33 \\sim C34-C33 \\sim C35-C34 \\sim C35-C34A \\sim C36A-C35 \\sim
C36-C35 \\sim C37-C36 \\sim C37-
 C36A \\sim C38A-C37 \\sim C38-C37 \\sim C39-C38 \\sim C39-C38A \\sim C41-C40A
\\sim C41-C40
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C32 \\sim C32A \\sim C33 \\sim C34 \\sim C34A \\sim C35 \\sim C36
\\sim C36A \\sim C37 \\sim C38 \\sim C38A \\sim C39 \\sim C40 \\sim C40A \\sim
C41: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C32) = Uanis(C32A)
Uanis(C40) = Uanis(C40A)
4. Rigid body (RIGU) restrains
 N1, C32, C32A, C33, C34, C34A, C35, C36, C36A, C37, C38, C38A, C39, C40, C40A,
  C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H31A)=Sof(H33C)=Sof(H33D)=Sof(H35C)=Sof(H35D)=Sof(H37C)=Sof(H37D)=
 Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(H41C)=Sof(H41D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H37A)=Sof(H37B)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H41A)=Sof(H41B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C31(H31), C31(H31A)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C33(H33C,H33D), C34(H34A,H34B), C35(H35A,
 H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C37(H37C,H37D),
 C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C41(H41C,H41D), C42(H42A,H42B),
  C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C32A(H32C,
 H32D), C34A(H34C,H34D), C36A(H36C,H36D), C38A(H38C,H38D), C40A(H40C,H40D)
6.c Me refined with riding coordinates:
 C39(H39A,H39B,H39C), C39(H39D,H39E,H39F)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C18(H18), C21(H21), C23(H23),
 C27(H27), C28(H28)
6.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8715(2) 0.06156(14) 0.62215(12) 0.0328(5) Uani 1 1 d . . . . .
S2 S 0.4601(2) 0.84782(15) 0.92085(11) 0.0363(5) Uani 1 1 d . . . . .
N1 N 0.4817(6) 0.4392(4) 0.6515(3) 0.0236(13) Uani 1 1 d . U . . .
N2 N 0.7538(6) 0.1296(4) 0.5926(4) 0.0278(14) Uani 1 1 d . . . . .
N3 N 0.8636(6) -0.0363(5) 0.5472(4) 0.0305(15) Uani 1 1 d . . . . .
N4 N 0.3682(7) 0.9416(5) 0.9114(4) 0.0359(16) Uani 1 1 d . . . . .
N5 N 0.4156(7) 0.7678(5) 0.8358(3) 0.0310(15) Uani 1 1 d . . . . .
C1 C 0.4747(8) 0.3611(5) 0.5815(4) 0.0221(15) Uani 1 1 d . . . . .
C2 C 0.3827(7) 0.3854(5) 0.5227(4) 0.0212(15) Uani 1 1 d . . . . .
C3 C 0.3581(7) 0.3194(5) 0.4500(4) 0.0221(15) Uani 1 1 d . . . . .
H3 H 0.2951 0.3356 0.4114 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4259(7) 0.2264(5) 0.4314(4) 0.0186(14) Uani 1 1 d . . . . .
C5 C 0.5212(7) 0.2033(5) 0.4894(4) 0.0196(14) Uani 1 1 d . . . . .
C6 C 0.5439(7) 0.2718(5) 0.5651(4) 0.0217(15) Uani 1 1 d . . . . .
H6 H 0.6063 0.2567 0.6045 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3975(8) 0.1551(5) 0.3551(4) 0.0254(16) Uani 1 1 d . . . . .
C8 C 0.4633(7) 0.0669(5) 0.3388(4) 0.0266(16) Uani 1 1 d . . . . .
H8 H 0.4424 0.0203 0.2883 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5623(7) 0.0405(5) 0.3935(4) 0.0215(15) Uani 1 1 d . . . . .
C10 C 0.5946(7) 0.1085(5) 0.4677(4) 0.0216(15) Uani 1 1 d . . . . .
C11 C 0.2967(8) 0.1789(6) 0.2924(4) 0.0325(18) Uani 1 1 d . . . . .
H11A H 0.1952 0.1953 0.3140 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.2863 0.1211 0.2454 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.3435 0.2355 0.2774 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.6287(8) -0.0557(5) 0.3715(4) 0.0260(16) Uani 1 1 d . . . . .
H12 H 0.6019 -0.0997 0.3206 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7242(8) -0.0859(5) 0.4178(5) 0.0285(17) Uani 1 1 d . . . . .
H13 H 0.7652 -0.1496 0.4012 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7632(8) -0.0183(5) 0.4939(5) 0.0294(17) Uani 1 1 d . . . . .
C15 C 0.7017(7) 0.0782(5) 0.5200(4) 0.0232(16) Uani 1 1 d . . . . .
C16 C 0.3936(7) 0.5146(5) 0.6392(4) 0.0216(15) Uani 1 1 d . . . . .
C17 C 0.3290(7) 0.4842(5) 0.5608(4) 0.0219(15) Uani 1 1 d . . . . .
C18 C 0.2399(7) 0.5471(5) 0.5357(4) 0.0213(15) Uani 1 1 d . . . . .
H18 H 0.1967 0.5272 0.4832 0.026 Uiso 1 1 calc R . . . .
C19 C 0.2112(7) 0.6409(5) 0.5865(4) 0.0190(14) Uani 1 1 d . . . . .
C20 C 0.2804(7) 0.6715(5) 0.6644(4) 0.0185(14) Uani 1 1 d . . . . .
C21 C 0.3711(7) 0.6060(5) 0.6911(4) 0.0237(15) Uani 1 1 d . . . . .
H21 H 0.4152 0.6247 0.7434 0.028 Uiso 1 1 calc R . . . .
C22 C 0.1166(7) 0.7084(5) 0.5610(4) 0.0241(15) Uani 1 1 d . . . . .
C23 C 0.0944(7) 0.7992(5) 0.6116(4) 0.0235(15) Uani 1 1 d . . . . .
H23 H 0.0303 0.8423 0.5944 0.028 Uiso 1 1 calc R . . . .
C24 C 0.1629(8) 0.8324(5) 0.6889(4) 0.0234(15) Uani 1 1 d . . . . .
C25 C 0.2554(7) 0.7688(5) 0.7171(4) 0.0240(15) Uani 1 1 d . . . . .
C26 C 0.0447(8) 0.6786(5) 0.4778(4) 0.0271(16) Uani 1 1 d . . . . .
H26A H 0.1257 0.6672 0.4385 0.041 Uiso 1 1 calc GR . . . .
H26B H -0.0180 0.7318 0.4712 0.041 Uiso 1 1 calc GR . . . .
H26C H -0.0201 0.6176 0.4701 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.1385(8) 0.9319(5) 0.7370(5) 0.0287(17) Uani 1 1 d . . . . .
H27 H 0.0724 0.9706 0.7160 0.034 Uiso 1 1 calc R . . . .
C28 C 0.2015(9) 0.9725(6) 0.8080(5) 0.0324(18) Uani 1 1 d . . . . .
H28 H 0.1842 1.0390 0.8369 0.039 Uiso 1 1 calc R . . . .
C29 C 0.2978(8) 0.9120(6) 0.8400(4) 0.0288(17) Uani 1 1 d . . . . .
C30 C 0.3242(7) 0.8128(5) 0.7957(4) 0.0208(15) Uani 1 1 d . . . . .
C31 C 0.5401(7) 0.4353(5) 0.7307(4) 0.0269(16) Uani 1 1 d D . . . .
H31 H 0.5857 0.3690 0.7180 0.032 Uiso 0.267(8) 1 calc R . P A 1
H31A H 0.5092 0.4990 0.7680 0.032 Uiso 0.733(8) 1 calc R . P A 2
C32 C 0.415(2) 0.425(2) 0.7831(13) 0.0265(19) Uani 0.267(8) 1 d D U P A 1
H32A H 0.4616 0.4096 0.8299 0.032 Uiso 0.267(8) 1 calc R . P A 1
H32B H 0.3710 0.4904 0.8027 0.032 Uiso 0.267(8) 1 calc R . P A 1
C33 C 0.2879(8) 0.3532(6) 0.7555(5) 0.0327(16) Uani 1 1 d D U . . .
H33A H 0.3298 0.2874 0.7324 0.039 Uiso 0.267(8) 1 calc R . P A 1
H33B H 0.2333 0.3710 0.7120 0.039 Uiso 0.267(8) 1 calc R . P A 1
H33C H 0.2558 0.3340 0.6986 0.039 Uiso 0.733(8) 1 calc R . P A 2
H33D H 0.2548 0.4213 0.7795 0.039 Uiso 0.733(8) 1 calc R . P A 2
C34 C 0.177(2) 0.344(2) 0.8141(12) 0.033(5) Uani 0.267(8) 1 d D U P A 1
H34A H 0.1484 0.4118 0.8424 0.039 Uiso 0.267(8) 1 calc R . P A 1
H34B H 0.2307 0.3182 0.8536 0.039 Uiso 0.267(8) 1 calc R . P A 1
C35 C 0.0331(8) 0.2832(6) 0.7916(5) 0.0412(19) Uani 1 1 d D U . . .
H35A H -0.0266 0.3123 0.7562 0.049 Uiso 0.267(8) 1 calc R . P A 1
H35B H 0.0597 0.2163 0.7596 0.049 Uiso 0.267(8) 1 calc R . P A 1
H35C H -0.0005 0.2638 0.7349 0.049 Uiso 0.733(8) 1 calc R . P A 2
H35D H 0.0022 0.3519 0.8153 0.049 Uiso 0.733(8) 1 calc R . P A 2
C36 C -0.068(3) 0.270(3) 0.8541(12) 0.052(7) Uani 0.267(8) 1 d D U P A 1
H36A H -0.0827 0.3373 0.8904 0.063 Uiso 0.267(8) 1 calc R . P A 1
H36B H -0.0126 0.2334 0.8851 0.063 Uiso 0.267(8) 1 calc R . P A 1
C37 C -0.2215(9) 0.2204(7) 0.8332(5) 0.052(2) Uani 1 1 d D U . . .
H37A H -0.2752 0.2551 0.7996 0.063 Uiso 0.267(8) 1 calc R . P A 1
H37B H -0.2069 0.1522 0.7995 0.063 Uiso 0.267(8) 1 calc R . P A 1
H37C H -0.2604 0.2044 0.7774 0.063 Uiso 0.733(8) 1 calc R . P A 2
H37D H -0.2466 0.2897 0.8597 0.063 Uiso 0.733(8) 1 calc R . P A 2
C38 C -0.324(3) 0.213(3) 0.8962(12) 0.059(8) Uani 0.267(8) 1 d D U P A 1
H38A H -0.3373 0.2811 0.9303 0.070 Uiso 0.267(8) 1 calc R . P A 1
H38B H -0.2706 0.1774 0.9293 0.070 Uiso 0.267(8) 1 calc R . P A 1
C39 C -0.4753(10) 0.1645(8) 0.8748(6) 0.059(3) Uani 1 1 d D U . . .
H39A H -0.5307 0.1651 0.9233 0.089 Uiso 0.267(8) 1 calc R . P A 1
H39B H -0.5323 0.2000 0.8438 0.089 Uiso 0.267(8) 1 calc R . P A 1
H39C H -0.4653 0.0957 0.8429 0.089 Uiso 0.267(8) 1 calc R . P A 1
H39D H -0.5231 0.1187 0.9018 0.089 Uiso 0.733(8) 1 calc R . P A 2
H39E H -0.4972 0.2328 0.9036 0.089 Uiso 0.733(8) 1 calc R . P A 2
H39F H -0.5169 0.1487 0.8202 0.089 Uiso 0.733(8) 1 calc R . P A 2
C40 C 0.674(2) 0.5048(18) 0.7627(11) 0.027(2) Uani 0.267(8) 1 d D U P A 1
H40A H 0.6354 0.5703 0.7902 0.033 Uiso 0.267(8) 1 calc R . P A 1
H40B H 0.7270 0.4807 0.8035 0.033 Uiso 0.267(8) 1 calc R . P A 1
C41 C 0.7884(10) 0.5199(6) 0.7069(5) 0.044(2) Uani 1 1 d D U . . .
H41A H 0.7478 0.5712 0.6845 0.053 Uiso 0.267(8) 1 calc R . P A 1
H41B H 0.7828 0.4576 0.6629 0.053 Uiso 0.267(8) 1 calc R . P A 1
H41C H 0.7338 0.5814 0.7287 0.053 Uiso 0.733(8) 1 calc R . P A 2
H41D H 0.7705 0.5003 0.6485 0.053 Uiso 0.733(8) 1 calc R . P A 2
C42 C 0.9557(9) 0.5474(7) 0.7215(5) 0.050(2) Uani 1 1 d . . . . .
H42A H 0.9860 0.5947 0.6911 0.060 Uiso 1 1 calc R . . . .
H42B H 1.0137 0.4871 0.7007 0.060 Uiso 1 1 calc R . . . .
C43 C 1.0025(9) 0.5949(6) 0.8107(5) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.9724 0.5479 0.8413 0.052 Uiso 1 1 calc R . . . .
H43B H 1.1154 0.6062 0.8155 0.052 Uiso 1 1 calc R . . . .
C44 C 0.9304(10) 0.6908(7) 0.8460(5) 0.046(2) Uani 1 1 d . . . . .
H44A H 0.8187 0.6778 0.8495 0.056 Uiso 1 1 calc R . . . .
H44B H 0.9457 0.7337 0.8103 0.056 Uiso 1 1 calc R . . . .
C45 C 0.9954(11) 0.7451(7) 0.9279(5) 0.054(3) Uani 1 1 d . . . . .
H45A H 1.1004 0.7718 0.9224 0.065 Uiso 1 1 calc R . . . .
H45B H 1.0032 0.6970 0.9594 0.065 Uiso 1 1 calc R . . . .
C46 C 0.8990(11) 0.8318(7) 0.9743(5) 0.053(2) Uani 1 1 d . . . . .
H46A H 0.7964 0.8044 0.9834 0.064 Uiso 1 1 calc R . . . .
H46B H 0.9490 0.8627 1.0271 0.064 Uiso 1 1 calc R . . . .
C47 C 0.8788(10) 0.9117(7) 0.9325(5) 0.045(2) Uani 1 1 d . . . . .
H47A H 0.8218 0.8831 0.8821 0.067 Uiso 1 1 calc GR . . . .
H47B H 0.9797 0.9383 0.9219 0.067 Uiso 1 1 calc GR . . . .
H47C H 0.8218 0.9654 0.9665 0.067 Uiso 1 1 calc GR . . . .
C32A C 0.4575(11) 0.3573(7) 0.7596(5) 0.0265(19) Uani 0.733(8) 1 d D U P A 2
H32C H 0.4918 0.2920 0.7285 0.032 Uiso 0.733(8) 1 calc R . P A 2
H32D H 0.4900 0.3669 0.8158 0.032 Uiso 0.733(8) 1 calc R . P A 2
C34A C 0.2010(10) 0.2857(9) 0.7942(7) 0.035(2) Uani 0.733(8) 1 d D U P A 2
H34C H 0.2324 0.2174 0.7693 0.042 Uiso 0.733(8) 1 calc R . P A 2
H34D H 0.2349 0.3039 0.8508 0.042 Uiso 0.733(8) 1 calc R . P A 2
C36A C -0.0563(10) 0.2175(8) 0.8314(6) 0.030(2) Uani 0.733(8) 1 d D U P A 2
H36C H -0.0314 0.1482 0.8050 0.036 Uiso 0.733(8) 1 calc R . P A 2
H36D H -0.0176 0.2335 0.8871 0.036 Uiso 0.733(8) 1 calc R . P A 2
C38A C -0.3097(11) 0.1543(9) 0.8731(7) 0.042(3) Uani 0.733(8) 1 d D U P A 2
H38C H -0.2897 0.0845 0.8453 0.050 Uiso 0.733(8) 1 calc R . P A 2
H38D H -0.2699 0.1683 0.9285 0.050 Uiso 0.733(8) 1 calc R . P A 2
C40A C 0.7114(10) 0.4431(7) 0.7363(6) 0.027(2) Uani 0.733(8) 1 d D U P A 2
H40C H 0.7428 0.4549 0.7928 0.033 Uiso 0.733(8) 1 calc R . P A 2
H40D H 0.7495 0.3783 0.7065 0.033 Uiso 0.733(8) 1 calc R . 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 N2 1.613(6) . ?
S1 N3 1.610(7) . ?
S2 N4 1.622(6) . ?
S2 N5 1.624(6) . ?
N1 C1 1.396(9) . ?
N1 C16 1.403(8) . ?
N1 C31 1.487(8) . ?
N2 C15 1.336(9) . ?
N3 C14 1.357(9) . ?
N4 C29 1.334(9) . ?
N5 C30 1.348(9) . ?
C1 C2 1.425(9) . ?
C1 C6 1.377(9) . ?
C2 C3 1.355(10) . ?
C2 C17 1.465(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(9) . ?
C4 C5 1.422(9) . ?
C4 C7 1.438(10) . ?
C5 C6 1.408(9) . ?
C5 C10 1.461(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.351(10) . ?
C7 C11 1.517(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(9) . ?
C9 C10 1.396(10) . ?
C9 C12 1.449(9) . ?
C10 C15 1.460(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.322(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.429(11) . ?
C14 C15 1.437(10) . ?
C16 C17 1.419(9) . ?
C16 C21 1.374(10) . ?
C17 C18 1.363(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(9) . ?
C19 C20 1.428(9) . ?
C19 C22 1.445(9) . ?
C20 C21 1.414(9) . ?
C20 C25 1.447(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(10) . ?
C22 C26 1.518(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.417(10) . ?
C24 C25 1.416(9) . ?
C24 C27 1.442(10) . ?
C25 C30 1.451(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.315(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.440(10) . ?
C29 C30 1.424(10) . ?
C31 H31 1.0000 . ?
C31 H31A 1.0000 . ?
C31 C32 1.465(15) . ?
C31 C40 1.487(15) . ?
C31 C32A 1.491(10) . ?
C31 C40A 1.496(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.44(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.448(14) . ?
C33 C32A 1.480(11) . ?
C33 C34A 1.496(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.467(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.457(14) . ?
C35 C34A 1.465(10) . ?
C35 C36A 1.500(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.476(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.449(14) . ?
C37 C36A 1.445(10) . ?
C37 C38A 1.502(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.456(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C39 C38A 1.461(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.452(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 C42 1.494(11) . ?
C41 C40A 1.460(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.557(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.488(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.512(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.554(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.520(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A 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
N3 S1 N2 101.0(3) . . ?
N4 S2 N5 100.0(3) . . ?
C1 N1 C16 107.9(5) . . ?
C1 N1 C31 126.3(5) . . ?
C16 N1 C31 124.4(6) . . ?
C15 N2 S1 107.3(5) . . ?
C14 N3 S1 105.9(5) . . ?
C29 N4 S2 106.3(5) . . ?
C30 N5 S2 107.0(5) . . ?
N1 C1 C2 110.1(6) . . ?
C6 C1 N1 128.9(6) . . ?
C6 C1 C2 121.0(6) . . ?
C1 C2 C17 105.7(6) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 C17 134.0(6) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 C7 120.6(6) . . ?
C5 C4 C7 120.0(6) . . ?
C4 C5 C10 118.4(6) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 C10 121.8(6) . . ?
C1 C6 C5 119.2(6) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C4 C7 C11 120.6(6) . . ?
C8 C7 C4 119.5(6) . . ?
C8 C7 C11 119.9(7) . . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.1(7) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C12 119.8(7) . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 C12 121.2(6) . . ?
C9 C10 C5 119.9(6) . . ?
C9 C10 C15 116.2(6) . . ?
C15 C10 C5 123.9(6) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12 118.0 . . ?
C13 C12 C9 124.0(7) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 H13 121.5 . . ?
C12 C13 C14 117.0(7) . . ?
C14 C13 H13 121.5 . . ?
N3 C14 C13 124.4(7) . . ?
N3 C14 C15 113.4(7) . . ?
C13 C14 C15 122.2(7) . . ?
N2 C15 C10 128.2(6) . . ?
N2 C15 C14 112.5(6) . . ?
C14 C15 C10 119.4(7) . . ?
N1 C16 C17 109.4(6) . . ?
C21 C16 N1 128.2(6) . . ?
C21 C16 C17 122.4(6) . . ?
C16 C17 C2 106.9(5) . . ?
C18 C17 C2 133.7(7) . . ?
C18 C17 C16 119.3(6) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 119.3(6) . . ?
C18 C19 C22 121.6(6) . . ?
C20 C19 C22 119.1(6) . . ?
C19 C20 C25 120.3(6) . . ?
C21 C20 C19 120.1(6) . . ?
C21 C20 C25 119.7(6) . . ?
C16 C21 C20 118.0(6) . . ?
C16 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C19 C22 C26 120.2(6) . . ?
C23 C22 C19 119.6(6) . . ?
C23 C22 C26 120.2(6) . . ?
C22 C23 H23 118.6 . . ?
C22 C23 C24 122.7(6) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C27 118.8(6) . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 C27 121.2(7) . . ?
C20 C25 C30 126.8(6) . . ?
C24 C25 C20 118.4(6) . . ?
C24 C25 C30 114.7(6) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27 117.8 . . ?
C28 C27 C24 124.4(6) . . ?
C28 C27 H27 117.8 . . ?
C27 C28 H28 121.4 . . ?
C27 C28 C29 117.2(7) . . ?
C29 C28 H28 121.4 . . ?
N4 C29 C28 124.6(7) . . ?
N4 C29 C30 114.5(6) . . ?
C30 C29 C28 120.9(7) . . ?
N5 C30 C25 126.3(6) . . ?
N5 C30 C29 112.2(6) . . ?
C29 C30 C25 121.5(6) . . ?
N1 C31 H31 102.6 . . ?
N1 C31 H31A 103.9 . . ?
N1 C31 C40 114.2(10) . . ?
N1 C31 C32A 112.9(6) . . ?
N1 C31 C40A 111.9(6) . . ?
C32 C31 N1 111.7(11) . . ?
C32 C31 H31 102.6 . . ?
C32 C31 C40 120.1(13) . . ?
C40 C31 H31 102.6 . . ?
C32A C31 H31A 103.9 . . ?
C32A C31 C40A 118.4(7) . . ?
C40A C31 H31A 103.9 . . ?
C31 C32 H32A 106.9 . . ?
C31 C32 H32B 106.9 . . ?
H32A C32 H32B 106.7 . . ?
C33 C32 C31 121.6(17) . . ?
C33 C32 H32A 106.9 . . ?
C33 C32 H32B 106.9 . . ?
C32 C33 H33A 108.1 . . ?
C32 C33 H33B 108.1 . . ?
C32 C33 C34 116.7(12) . . ?
H33A C33 H33B 107.3 . . ?
H33C C33 H33D 107.1 . . ?
C34 C33 H33A 108.1 . . ?
C34 C33 H33B 108.1 . . ?
C32A C33 H33C 107.6 . . ?
C32A C33 H33D 107.6 . . ?
C32A C33 C34A 118.7(7) . . ?
C34A C33 H33C 107.6 . . ?
C34A C33 H33D 107.6 . . ?
C33 C34 H34A 106.9 . . ?
C33 C34 H34B 106.9 . . ?
C33 C34 C35 121.9(14) . . ?
H34A C34 H34B 106.7 . . ?
C35 C34 H34A 106.9 . . ?
C35 C34 H34B 106.9 . . ?
C34 C35 H35A 107.6 . . ?
C34 C35 H35B 107.6 . . ?
H35A C35 H35B 107.0 . . ?
H35C C35 H35D 106.9 . . ?
C36 C35 C34 119.0(12) . . ?
C36 C35 H35A 107.6 . . ?
C36 C35 H35B 107.6 . . ?
C34A C35 H35C 107.4 . . ?
C34A C35 H35D 107.4 . . ?
C34A C35 C36A 119.6(7) . . ?
C36A C35 H35C 107.4 . . ?
C36A C35 H35D 107.4 . . ?
C35 C36 H36A 107.3 . . ?
C35 C36 H36B 107.3 . . ?
C35 C36 C37 120.1(15) . . ?
H36A C36 H36B 106.9 . . ?
C37 C36 H36A 107.3 . . ?
C37 C36 H36B 107.3 . . ?
C36 C37 H37A 107.5 . . ?
C36 C37 H37B 107.5 . . ?
H37A C37 H37B 107.0 . . ?
H37C C37 H37D 107.1 . . ?
C38 C37 C36 119.3(13) . . ?
C38 C37 H37A 107.5 . . ?
C38 C37 H37B 107.5 . . ?
C36A C37 H37C 107.6 . . ?
C36A C37 H37D 107.6 . . ?
C36A C37 C38A 118.7(8) . . ?
C38A C37 H37C 107.6 . . ?
C38A C37 H37D 107.6 . . ?
C37 C38 H38A 107.6 . . ?
C37 C38 H38B 107.6 . . ?
C37 C38 C39 118.8(15) . . ?
H38A C38 H38B 107.0 . . ?
C39 C38 H38A 107.6 . . ?
C39 C38 H38B 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C38A C39 H39D 109.5 . . ?
C38A C39 H39E 109.5 . . ?
C38A C39 H39F 109.5 . . ?
C31 C40 H40A 107.8 . . ?
C31 C40 H40B 107.8 . . ?
H40A C40 H40B 107.2 . . ?
C41 C40 C31 117.9(13) . . ?
C41 C40 H40A 107.8 . . ?
C41 C40 H40B 107.8 . . ?
C40 C41 H41A 105.1 . . ?
C40 C41 H41B 105.1 . . ?
C40 C41 C42 128.8(10) . . ?
H41A C41 H41B 105.9 . . ?
H41C C41 H41D 106.6 . . ?
C42 C41 H41A 105.1 . . ?
C42 C41 H41B 105.1 . . ?
C42 C41 H41C 106.8 . . ?
C42 C41 H41D 106.8 . . ?
C40A C41 H41C 106.8 . . ?
C40A C41 H41D 106.8 . . ?
C40A C41 C42 122.3(8) . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C41 C42 C43 114.2(7) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 112.9(7) . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
C43 C44 C45 112.9(7) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C44 C45 C46 114.1(8) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 C45 114.2(8) . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C31 C32A H32C 108.0 . . ?
C31 C32A H32D 108.0 . . ?
C33 C32A C31 117.2(7) . . ?
C33 C32A H32C 108.0 . . ?
C33 C32A H32D 108.0 . . ?
H32C C32A H32D 107.2 . . ?
C33 C34A H34C 107.6 . . ?
C33 C34A H34D 107.6 . . ?
C35 C34A C33 118.7(8) . . ?
C35 C34A H34C 107.6 . . ?
C35 C34A H34D 107.6 . . ?
H34C C34A H34D 107.1 . . ?
C35 C36A H36C 107.5 . . ?
C35 C36A H36D 107.5 . . ?
C37 C36A C35 119.2(8) . . ?
C37 C36A H36C 107.5 . . ?
C37 C36A H36D 107.5 . . ?
H36C C36A H36D 107.0 . . ?
C37 C38A H38C 108.5 . . ?
C37 C38A H38D 108.5 . . ?
C39 C38A C37 115.2(9) . . ?
C39 C38A H38C 108.5 . . ?
C39 C38A H38D 108.5 . . ?
H38C C38A H38D 107.5 . . ?
C31 C40A H40C 108.1 . . ?
C31 C40A H40D 108.1 . . ?
C41 C40A C31 116.9(7) . . ?
C41 C40A H40C 108.1 . . ?
C41 C40A H40D 108.1 . . ?
H40C C40A H40D 107.3 . . ?

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 N2 C15 C10 -178.9(6) . . . . ?
S1 N2 C15 C14 1.2(7) . . . . ?
S1 N3 C14 C13 178.9(6) . . . . ?
S1 N3 C14 C15 0.9(7) . . . . ?
S2 N4 C29 C28 179.2(6) . . . . ?
S2 N4 C29 C30 -0.6(8) . . . . ?
S2 N5 C30 C25 -179.3(5) . . . . ?
S2 N5 C30 C29 -0.2(7) . . . . ?
N1 C1 C2 C3 -179.0(6) . . . . ?
N1 C1 C2 C17 -1.0(7) . . . . ?
N1 C1 C6 C5 -179.8(6) . . . . ?
N1 C16 C17 C2 -1.0(7) . . . . ?
N1 C16 C17 C18 -179.3(6) . . . . ?
N1 C16 C21 C20 178.1(6) . . . . ?
N1 C31 C32 C33 46(2) . . . . ?
N1 C31 C40 C41 -37(2) . . . . ?
N1 C31 C32A C33 -48.3(10) . . . . ?
N1 C31 C40A C41 45.7(10) . . . . ?
N2 S1 N3 C14 -0.2(5) . . . . ?
N3 S1 N2 C15 -0.6(5) . . . . ?
N3 C14 C15 N2 -1.5(8) . . . . ?
N3 C14 C15 C10 178.6(6) . . . . ?
N4 S2 N5 C30 -0.1(6) . . . . ?
N4 C29 C30 N5 0.6(9) . . . . ?
N4 C29 C30 C25 179.7(6) . . . . ?
N5 S2 N4 C29 0.4(6) . . . . ?
C1 N1 C16 C17 0.4(7) . . . . ?
C1 N1 C16 C21 -178.2(7) . . . . ?
C1 N1 C31 C32 -100.7(14) . . . . ?
C1 N1 C31 C40 118.9(12) . . . . ?
C1 N1 C31 C32A -57.4(9) . . . . ?
C1 N1 C31 C40A 79.1(8) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C1 C2 C17 C16 1.2(7) . . . . ?
C1 C2 C17 C18 179.1(7) . . . . ?
C2 C1 C6 C5 -0.9(10) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C2 C3 C4 C7 178.6(6) . . . . ?
C2 C17 C18 C19 -178.0(7) . . . . ?
C3 C2 C17 C16 178.8(7) . . . . ?
C3 C2 C17 C18 -3.3(14) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C3 C4 C5 C10 -177.6(6) . . . . ?
C3 C4 C7 C8 -179.9(6) . . . . ?
C3 C4 C7 C11 1.1(10) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C4 C5 C10 C9 -4.3(9) . . . . ?
C4 C5 C10 C15 176.4(6) . . . . ?
C4 C7 C8 C9 -0.8(10) . . . . ?
C5 C4 C7 C8 -0.7(10) . . . . ?
C5 C4 C7 C11 -179.7(6) . . . . ?
C5 C10 C15 N2 -2.2(11) . . . . ?
C5 C10 C15 C14 177.7(6) . . . . ?
C6 C1 C2 C3 2.0(10) . . . . ?
C6 C1 C2 C17 180.0(6) . . . . ?
C6 C5 C10 C9 176.5(6) . . . . ?
C6 C5 C10 C15 -2.8(10) . . . . ?
C7 C4 C5 C6 -177.6(6) . . . . ?
C7 C4 C5 C10 3.1(9) . . . . ?
C7 C8 C9 C10 -0.4(10) . . . . ?
C7 C8 C9 C12 -179.8(6) . . . . ?
C8 C9 C10 C5 2.9(9) . . . . ?
C8 C9 C10 C15 -177.7(6) . . . . ?
C8 C9 C12 C13 178.6(7) . . . . ?
C9 C10 C15 N2 178.5(6) . . . . ?
C9 C10 C15 C14 -1.6(9) . . . . ?
C9 C12 C13 C14 -0.2(10) . . . . ?
C10 C5 C6 C1 178.4(6) . . . . ?
C10 C9 C12 C13 -0.9(11) . . . . ?
C11 C7 C8 C9 178.2(6) . . . . ?
C12 C9 C10 C5 -177.6(6) . . . . ?
C12 C9 C10 C15 1.7(9) . . . . ?
C12 C13 C14 N3 -177.5(7) . . . . ?
C12 C13 C14 C15 0.3(10) . . . . ?
C13 C14 C15 N2 -179.5(6) . . . . ?
C13 C14 C15 C10 0.6(10) . . . . ?
C16 N1 C1 C2 0.4(8) . . . . ?
C16 N1 C1 C6 179.4(7) . . . . ?
C16 N1 C31 C32 64.2(14) . . . . ?
C16 N1 C31 C40 -76.3(13) . . . . ?
C16 N1 C31 C32A 107.5(8) . . . . ?
C16 N1 C31 C40A -116.1(7) . . . . ?
C16 C17 C18 C19 -0.2(10) . . . . ?
C17 C2 C3 C4 -178.5(7) . . . . ?
C17 C16 C21 C20 -0.3(10) . . . . ?
C17 C18 C19 C20 1.9(10) . . . . ?
C17 C18 C19 C22 -179.7(6) . . . . ?
C18 C19 C20 C21 -2.8(9) . . . . ?
C18 C19 C20 C25 178.5(6) . . . . ?
C18 C19 C22 C23 -178.7(6) . . . . ?
C18 C19 C22 C26 0.2(10) . . . . ?
C19 C20 C21 C16 2.0(9) . . . . ?
C19 C20 C25 C24 -0.8(9) . . . . ?
C19 C20 C25 C30 -176.2(6) . . . . ?
C19 C22 C23 C24 1.2(10) . . . . ?
C20 C19 C22 C23 -0.3(10) . . . . ?
C20 C19 C22 C26 178.6(6) . . . . ?
C20 C25 C30 N5 -4.9(11) . . . . ?
C20 C25 C30 C29 176.1(6) . . . . ?
C21 C16 C17 C2 177.7(6) . . . . ?
C21 C16 C17 C18 -0.6(10) . . . . ?
C21 C20 C25 C24 -179.4(6) . . . . ?
C21 C20 C25 C30 5.2(10) . . . . ?
C22 C19 C20 C21 178.8(6) . . . . ?
C22 C19 C20 C25 0.1(9) . . . . ?
C22 C23 C24 C25 -1.8(10) . . . . ?
C22 C23 C24 C27 177.2(6) . . . . ?
C23 C24 C25 C20 1.6(10) . . . . ?
C23 C24 C25 C30 177.5(6) . . . . ?
C23 C24 C27 C28 -176.8(7) . . . . ?
C24 C25 C30 N5 179.5(6) . . . . ?
C24 C25 C30 C29 0.5(9) . . . . ?
C24 C27 C28 C29 -1.7(11) . . . . ?
C25 C20 C21 C16 -179.4(6) . . . . ?
C25 C24 C27 C28 2.2(11) . . . . ?
C26 C22 C23 C24 -177.7(6) . . . . ?
C27 C24 C25 C20 -177.4(6) . . . . ?
C27 C24 C25 C30 -1.5(10) . . . . ?
C27 C28 C29 N4 -179.1(7) . . . . ?
C27 C28 C29 C30 0.7(11) . . . . ?
C28 C29 C30 N5 -179.3(7) . . . . ?
C28 C29 C30 C25 -0.2(10) . . . . ?
C31 N1 C1 C2 167.3(6) . . . . ?
C31 N1 C1 C6 -13.7(11) . . . . ?
C31 N1 C16 C17 -166.8(6) . . . . ?
C31 N1 C16 C21 14.6(11) . . . . ?
C31 C32 C33 C34 175.5(19) . . . . ?
C31 C40 C41 C42 -151.9(13) . . . . ?
C32 C31 C40 C41 -174.3(18) . . . . ?
C32 C33 C34 C35 172(2) . . . . ?
C33 C34 C35 C36 175(3) . . . . ?
C34 C35 C36 C37 172(3) . . . . ?
C35 C36 C37 C38 -177(3) . . . . ?
C36 C37 C38 C39 179(3) . . . . ?
C40 C31 C32 C33 -175.8(19) . . . . ?
C40 C41 C42 C43 -19.4(19) . . . . ?
C41 C42 C43 C44 -62.9(11) . . . . ?
C42 C41 C40A C31 169.2(8) . . . . ?
C42 C43 C44 C45 -170.5(8) . . . . ?
C43 C44 C45 C46 -166.5(8) . . . . ?
C44 C45 C46 C47 -58.9(12) . . . . ?
C32A C31 C40A C41 179.6(8) . . . . ?
C32A C33 C34A C35 178.7(9) . . . . ?
C34A C33 C32A C31 -171.6(8) . . . . ?
C34A C35 C36A C37 175.9(10) . . . . ?
C36A C35 C34A C33 -178.8(9) . . . . ?
C36A C37 C38A C39 177.8(10) . . . . ?
C38A C37 C36A C35 180.0(9) . . . . ?
C40A C31 C32A C33 178.3(8) . . . . ?
C40A C41 C42 C43 -65.2(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.260 0.500 0.000 182.7 45.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dtic
_database_code_depnum_ccdc_archive 'CCDC 1840339'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A&M University
United States of America
;
_audit_update_record             
;
2018-04-29 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_REFNR01_dtic                
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_RFACG01_dtic                
;
PROBLEM: The value of the R factor is > 0.20
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_RFACR01_dtic                
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_THETM01_dtic                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_PLAT082_dtic                
;
PROBLEM: High R1 Value ..................................       0.22 Report
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_PLAT084_dtic                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.61 Report
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_PLAT088_dtic                
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.37 Note  
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_PLAT601_dtic                
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       2162 Ang3  
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_PLAT934_dtic                
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....         13 Check 
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_PLAT340_dtic                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03697 Ang.  
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_PLAT411_dtic                
;
PROBLEM: Short Inter H...H Contact  H34A   ..  H55B    ..       1.99 Ang.  
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
_vrf_PLAT939_dtic                
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     445.10 Check 
RESPONSE: The crystal used diffracted with reasonable
intensity only up to 1.5 \%A. Weaker intensities were 
observed to a max resolution of 1.24, to which integration
was restricted. The reason for the lower resolution
is the flexible hydrocarbon chains with severe disorder.
No efforts were made to model this disorder, given the
quality of the data.
;
# end Validation Reply Form





_audit_creation_date             2016-10-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        DTICz
_chemical_formula_moiety         'C64 H84 N2 S2'
_chemical_formula_sum            'C64 H84 N2 S2'
_chemical_formula_weight         945.45
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.293(5)
_cell_length_b                   22.293(5)
_cell_length_c                   47.638(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23674(13)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6106
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      16.154
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0568 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.8589.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8224
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        16.735
_diffrn_reflns_theta_max         16.735
_diffrn_reflns_theta_min         1.008
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1912
_reflns_number_total             3290
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.725
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     1057
_refine_ls_R_factor_all          0.2888
_refine_ls_R_factor_gt           0.2248
_refine_ls_restrained_S_all      2.589
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5501
_refine_ls_wR_factor_ref         0.6096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32 = C32-C33 = C33-C34 = C34-C35 = C35-C36 = C37-C38 = C38-C39 = C31-C40
 = C40-C41 = C41-C42 = C42-C43 = C43-C44 = C44-C45 = C45-C46 = C46-C47
 1.54 with sigma of 0.01
 C39-C37 = C38-C36 = C37-C35 = C36-C34 = C35-C33 = C34-C32 = C33-C31 = C32-C40
 = C31-C41 = C40-C42 = C41-C43 = C42-C44 = C43-C45 = C44-C46 = C45-C47
 2.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Same fragment restrains
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45,
C46, C47} sigma for 1-2: 0.005, 1-3: 0.04
as
{C48, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62,
C63, C64}
6.a Riding coordinates:
 C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C64(H64A,H64B,
 H64C)
6.b Ternary CH refined with riding coordinates:
 C31(H31), C48(H48)
6.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B), C58(H58A,H58B),
 C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
6.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C18(H18),
 C21(H21), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30)
;
_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 0.4042(3) 0.7445(3) 0.40795(14) 0.133(3) Uani 1 1 d . U . . .
S2 S 0.5939(3) 1.2563(3) 0.19624(13) 0.122(3) Uani 1 1 d . U . . .
N1 N 0.5226(9) 0.9119(8) 0.3417(4) 0.129(4) Uani 1 1 d . U . . .
N2 N 0.4809(9) 1.0858(9) 0.2620(5) 0.146(5) Uani 1 1 d . U . . .
C1 C 0.5188(11) 0.9561(11) 0.3218(5) 0.120(5) Uani 1 1 d . U . . .
C2 C 0.4576(10) 0.9634(11) 0.3152(5) 0.121(5) Uani 1 1 d . U . . .
C3 C 0.4251(12) 0.9227(10) 0.3293(5) 0.119(5) Uani 1 1 d . U . . .
C4 C 0.4677(12) 0.8884(11) 0.3476(5) 0.120(5) Uani 1 1 d . U . . .
C5 C 0.3680(11) 0.9055(10) 0.3321(5) 0.123(5) Uani 1 1 d . U . . .
H5 H 0.3395 0.9260 0.3208 0.147 Uiso 1 1 calc R . . . .
C6 C 0.3462(12) 0.8629(10) 0.3491(5) 0.125(5) Uani 1 1 d . U . . .
C7 C 0.3890(12) 0.8292(10) 0.3662(5) 0.121(5) Uani 1 1 d . U . . .
C8 C 0.4487(12) 0.8439(9) 0.3649(5) 0.117(5) Uani 1 1 d . U . . .
H8 H 0.4769 0.8229 0.3762 0.140 Uiso 1 1 calc R . . . .
C9 C 0.2821(11) 0.8450(11) 0.3502(5) 0.131(5) Uani 1 1 d . U . . .
H9 H 0.2538 0.8651 0.3386 0.158 Uiso 1 1 calc R . . . .
C10 C 0.2636(12) 0.8020(10) 0.3669(5) 0.135(5) Uani 1 1 d . U . . .
H10 H 0.2223 0.7914 0.3664 0.162 Uiso 1 1 calc R . . . .
C11 C 0.3013(13) 0.7707(11) 0.3854(6) 0.135(5) Uani 1 1 d . U . . .
C12 C 0.3626(12) 0.7863(10) 0.3855(5) 0.129(4) Uani 1 1 d . U . . .
C13 C 0.2895(13) 0.7256(10) 0.4063(5) 0.138(5) Uani 1 1 d . U . . .
H13 H 0.2510 0.7113 0.4116 0.165 Uiso 1 1 calc R . . . .
C14 C 0.3411(12) 0.7076(10) 0.4169(5) 0.137(5) Uani 1 1 d . U . . .
H14 H 0.3427 0.6744 0.4294 0.164 Uiso 1 1 calc R . . . .
C15 C 0.5633(10) 0.9894(10) 0.3096(5) 0.118(5) Uani 1 1 d . U . . .
H15 H 0.6043 0.9832 0.3142 0.141 Uiso 1 1 calc R . . . .
C16 C 0.5455(10) 1.0347(11) 0.2896(5) 0.119(5) Uani 1 1 d . U . . .
C17 C 0.4839(11) 1.0412(11) 0.2824(5) 0.129(5) Uani 1 1 d . U . . .
C18 C 0.4411(10) 1.0071(10) 0.2944(5) 0.127(5) Uani 1 1 d . U . . .
H18 H 0.4003 1.0118 0.2891 0.153 Uiso 1 1 calc R . . . .
C19 C 0.5772(11) 1.0756(10) 0.2737(5) 0.119(5) Uani 1 1 d . U . . .
C20 C 0.5354(10) 1.1091(12) 0.2570(5) 0.124(5) Uani 1 1 d . U . . .
C21 C 0.6381(10) 1.0906(10) 0.2703(5) 0.116(5) Uani 1 1 d . U . . .
H21 H 0.6673 1.0705 0.2814 0.139 Uiso 1 1 calc R . . . .
C22 C 0.6562(10) 1.1324(11) 0.2520(5) 0.120(5) Uani 1 1 d . U . . .
C23 C 0.6134(10) 1.1683(11) 0.2368(5) 0.118(5) Uani 1 1 d . U . . .
C24 C 0.5535(10) 1.1531(10) 0.2390(5) 0.121(5) Uani 1 1 d . U . . .
H24 H 0.5246 1.1736 0.2279 0.145 Uiso 1 1 calc R . . . .
C25 C 0.7204(10) 1.1501(11) 0.2499(5) 0.137(5) Uani 1 1 d . U . . .
H25 H 0.7492 1.1307 0.2615 0.164 Uiso 1 1 calc R . . . .
C26 C 0.7383(10) 1.1926(12) 0.2322(5) 0.141(5) Uani 1 1 d . U . . .
H26 H 0.7797 1.2022 0.2309 0.169 Uiso 1 1 calc R . . . .
C27 C 0.6950(10) 1.2249(12) 0.2147(5) 0.132(5) Uani 1 1 d . U . . .
C28 C 0.6355(10) 1.2113(11) 0.2187(5) 0.121(4) Uani 1 1 d . U . . .
C29 C 0.7037(10) 1.2727(12) 0.1953(5) 0.135(5) Uani 1 1 d . U . . .
H29 H 0.7427 1.2879 0.1915 0.161 Uiso 1 1 calc R . . . .
C30 C 0.6564(9) 1.2952(11) 0.1828(5) 0.129(5) Uani 1 1 d . U . . .
H30 H 0.6559 1.3263 0.1692 0.155 Uiso 1 1 calc R . . . .
C31 C 0.5798(9) 0.8840(10) 0.3524(5) 0.160(5) Uani 1 1 d D U . . .
H31 H 0.5659 0.8548 0.3670 0.192 Uiso 1 1 calc R . . . .
C32 C 0.6192(9) 0.9274(10) 0.3687(5) 0.176(6) Uani 1 1 d D U . . .
H32A H 0.6536 0.9050 0.3766 0.212 Uiso 1 1 calc R . . . .
H32B H 0.6354 0.9576 0.3554 0.212 Uiso 1 1 calc R . . . .
C33 C 0.5872(8) 0.9597(11) 0.3923(4) 0.186(6) Uani 1 1 d D U . . .
H33A H 0.5663 0.9298 0.4041 0.223 Uiso 1 1 calc R . . . .
H33B H 0.5564 0.9866 0.3841 0.223 Uiso 1 1 calc R . . . .
C34 C 0.6293(10) 0.9969(9) 0.4108(5) 0.191(7) Uani 1 1 d D U . . .
H34A H 0.6471 1.0297 0.3995 0.230 Uiso 1 1 calc R . . . .
H34B H 0.6059 1.0153 0.4263 0.230 Uiso 1 1 calc R . . . .
C35 C 0.6793(10) 0.9585(9) 0.4232(5) 0.190(7) Uani 1 1 d D U . . .
H35A H 0.7064 0.9454 0.4079 0.228 Uiso 1 1 calc R . . . .
H35B H 0.6616 0.9221 0.4317 0.228 Uiso 1 1 calc R . . . .
C36 C 0.7159(11) 0.9918(11) 0.4453(5) 0.191(7) Uani 1 1 d D U . . .
H36A H 0.7380 1.0243 0.4357 0.229 Uiso 1 1 calc R . . . .
H36B H 0.6873 1.0111 0.4584 0.229 Uiso 1 1 calc R . . . .
C37 C 0.7574(12) 0.9598(11) 0.4616(5) 0.198(7) Uani 1 1 d D U . . .
H37A H 0.7889 0.9443 0.4488 0.238 Uiso 1 1 calc R . . . .
H37B H 0.7365 0.9246 0.4697 0.238 Uiso 1 1 calc R . . . .
C38 C 0.7886(12) 0.9935(10) 0.4858(5) 0.208(8) Uani 1 1 d D U . . .
H38A H 0.8125 1.0270 0.4780 0.249 Uiso 1 1 calc R . . . .
H38B H 0.7578 1.0108 0.4984 0.249 Uiso 1 1 calc R . . . .
C39 C 0.8301(12) 0.9523(13) 0.5031(6) 0.224(11) Uani 1 1 d D U . . .
H39A H 0.8463 0.9214 0.4912 0.337 Uiso 1 1 d R . . . .
H39B H 0.8072 0.9344 0.5179 0.337 Uiso 1 1 d R . . . .
H39C H 0.8623 0.9754 0.5109 0.337 Uiso 1 1 d R . . . .
C40 C 0.6140(9) 0.8457(10) 0.3316(5) 0.183(6) Uani 1 1 d D U . . .
H40A H 0.6316 0.8723 0.3172 0.220 Uiso 1 1 calc R . . . .
H40B H 0.6475 0.8260 0.3416 0.220 Uiso 1 1 calc R . . . .
C41 C 0.5778(10) 0.7977(10) 0.3168(5) 0.205(7) Uani 1 1 d D U . . .
H41A H 0.5459 0.8169 0.3055 0.246 Uiso 1 1 calc R . . . .
H41B H 0.5583 0.7718 0.3310 0.246 Uiso 1 1 calc R . . . .
C42 C 0.6176(10) 0.7587(12) 0.2974(6) 0.231(8) Uani 1 1 d D U . . .
H42A H 0.6453 0.7338 0.3088 0.278 Uiso 1 1 calc R . . . .
H42B H 0.6419 0.7845 0.2849 0.278 Uiso 1 1 calc R . . . .
C43 C 0.5754(11) 0.7180(12) 0.2799(7) 0.259(8) Uani 1 1 d D U . . .
H43A H 0.5508 0.6934 0.2928 0.311 Uiso 1 1 calc R . . . .
H43B H 0.5479 0.7436 0.2688 0.311 Uiso 1 1 calc R . . . .
C44 C 0.6094(12) 0.6762(13) 0.2597(6) 0.282(9) Uani 1 1 d D U . . .
H44A H 0.6460 0.6611 0.2691 0.339 Uiso 1 1 calc R . . . .
H44B H 0.6219 0.6991 0.2429 0.339 Uiso 1 1 calc R . . . .
C45 C 0.5704(13) 0.6225(11) 0.2505(8) 0.300(10) Uani 1 1 d D U . . .
H45A H 0.5916 0.6005 0.2355 0.360 Uiso 1 1 calc R . . . .
H45B H 0.5657 0.5949 0.2666 0.360 Uiso 1 1 calc R . . . .
C46 C 0.5078(13) 0.6406(13) 0.2399(10) 0.310(11) Uani 1 1 d D U . . .
H46A H 0.5125 0.6706 0.2247 0.372 Uiso 1 1 calc R . . . .
H46B H 0.4856 0.6600 0.2554 0.372 Uiso 1 1 calc R . . . .
C47 C 0.4702(15) 0.5876(16) 0.2286(10) 0.335(14) Uani 1 1 d D U . . .
H47A H 0.4826 0.5777 0.2099 0.502 Uiso 1 1 d R . . . .
H47B H 0.4287 0.5988 0.2286 0.502 Uiso 1 1 d R . . . .
H47C H 0.4758 0.5534 0.2406 0.502 Uiso 1 1 d R . . . .
C48 C 0.4290(11) 1.1073(12) 0.2425(6) 0.199(6) Uani 1 1 d D U . . .
H48 H 0.4454 1.1367 0.2286 0.239 Uiso 1 1 calc R . . . .
C49 C 0.3958(11) 1.1413(13) 0.2652(6) 0.213(7) Uani 1 1 d D U . . .
H49A H 0.3609 1.1607 0.2561 0.255 Uiso 1 1 calc R . . . .
H49B H 0.3796 1.1111 0.2784 0.255 Uiso 1 1 calc R . . . .
C50 C 0.4260(12) 1.1888(13) 0.2828(6) 0.227(7) Uani 1 1 d D U . . .
H50A H 0.4493 1.2147 0.2699 0.273 Uiso 1 1 calc R . . . .
H50B H 0.4554 1.1683 0.2951 0.273 Uiso 1 1 calc R . . . .
C51 C 0.3884(12) 1.2300(15) 0.3014(7) 0.246(8) Uani 1 1 d D U . . .
H51A H 0.3639 1.2564 0.2893 0.296 Uiso 1 1 calc R . . . .
H51B H 0.3605 1.2051 0.3126 0.296 Uiso 1 1 calc R . . . .
C52 C 0.4247(13) 1.2692(16) 0.3215(7) 0.267(8) Uani 1 1 d D U . . .
H52A H 0.4499 1.2441 0.3339 0.320 Uiso 1 1 calc R . . . .
H52B H 0.4510 1.2968 0.3108 0.320 Uiso 1 1 calc R . . . .
C53 C 0.3791(14) 1.3046(17) 0.3387(8) 0.283(9) Uani 1 1 d D U . . .
H53A H 0.3547 1.3262 0.3246 0.339 Uiso 1 1 calc R . . . .
H53B H 0.3523 1.2737 0.3468 0.339 Uiso 1 1 calc R . . . .
C54 C 0.3876(14) 1.3460(18) 0.3603(8) 0.300(10) Uani 1 1 d D U . . .
H54A H 0.4007 1.3847 0.3521 0.360 Uiso 1 1 calc R . . . .
H54B H 0.4202 1.3315 0.3727 0.360 Uiso 1 1 calc R . . . .
C55 C 0.3308(17) 1.3569(19) 0.3782(7) 0.306(11) Uani 1 1 d D U . . .
H55A H 0.3168 1.3179 0.3857 0.368 Uiso 1 1 calc R . . . .
H55B H 0.3418 1.3824 0.3945 0.368 Uiso 1 1 calc R . . . .
C56 C 0.2783(15) 1.387(2) 0.3626(8) 0.310(14) Uani 1 1 d D U . . .
H56A H 0.2657 1.3613 0.3475 0.466 Uiso 1 1 d R . . . .
H56B H 0.2905 1.4250 0.3551 0.466 Uiso 1 1 d R . . . .
H56C H 0.2456 1.3926 0.3754 0.466 Uiso 1 1 d R . . . .
C57 C 0.3981(14) 1.0572(12) 0.2268(6) 0.237(7) Uani 1 1 d D U . . .
H57A H 0.4292 1.0259 0.2243 0.284 Uiso 1 1 calc R . . . .
H57B H 0.3687 1.0404 0.2402 0.284 Uiso 1 1 calc R . . . .
C58 C 0.3655(16) 1.0596(14) 0.1990(6) 0.278(8) Uani 1 1 d D U . . .
H58A H 0.3895 1.0823 0.1852 0.333 Uiso 1 1 calc R . . . .
H58B H 0.3264 1.0801 0.2014 0.333 Uiso 1 1 calc R . . . .
C59 C 0.3555(16) 0.9944(14) 0.1886(8) 0.305(9) Uani 1 1 d D U . . .
H59A H 0.3472 0.9672 0.2046 0.366 Uiso 1 1 calc R . . . .
H59B H 0.3913 0.9796 0.1784 0.366 Uiso 1 1 calc R . . . .
C60 C 0.3005(17) 0.9978(16) 0.1686(9) 0.332(10) Uani 1 1 d D U . . .
H60A H 0.2664 1.0161 0.1789 0.399 Uiso 1 1 calc R . . . .
H60B H 0.3104 1.0244 0.1526 0.399 Uiso 1 1 calc R . . . .
C61 C 0.2810(16) 0.9364(17) 0.1572(9) 0.350(10) Uani 1 1 d D U . . .
H61A H 0.2604 0.9426 0.1391 0.420 Uiso 1 1 calc R . . . .
H61B H 0.2514 0.9189 0.1704 0.420 Uiso 1 1 calc R . . . .
C62 C 0.332(2) 0.891(2) 0.1528(9) 0.364(11) Uani 1 1 d D U . . .
H62A H 0.3295 0.8594 0.1676 0.437 Uiso 1 1 calc R . . . .
H62B H 0.3710 0.9111 0.1546 0.437 Uiso 1 1 calc R . . . .
C63 C 0.3280(19) 0.860(2) 0.1238(9) 0.372(12) Uani 1 1 d D U . . .
H63A H 0.3232 0.8920 0.1095 0.446 Uiso 1 1 calc R . . . .
H63B H 0.2914 0.8351 0.1234 0.446 Uiso 1 1 calc R . . . .
C64 C 0.382(2) 0.821(2) 0.1154(10) 0.384(15) Uani 1 1 d D U . . .
H64A H 0.4185 0.8361 0.1233 0.576 Uiso 1 1 d R . . . .
H64B H 0.3863 0.8176 0.0954 0.576 Uiso 1 1 d R . . . .
H64C H 0.3738 0.7818 0.1231 0.576 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.69(2) . ?
S1 C14 1.69(3) . ?
S2 C28 1.74(2) . ?
S2 C30 1.76(2) . ?
N1 C1 1.37(3) . ?
N1 C4 1.36(3) . ?
N1 C31 1.51(3) . ?
N2 C17 1.39(3) . ?
N2 C20 1.34(2) . ?
N2 C48 1.56(3) . ?
C1 C2 1.41(3) . ?
C1 C15 1.37(3) . ?
C2 C3 1.34(3) . ?
C2 C18 1.44(3) . ?
C3 C4 1.50(3) . ?
C3 C5 1.33(3) . ?
C4 C8 1.36(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(3) . ?
C6 C7 1.46(3) . ?
C6 C9 1.48(3) . ?
C7 C8 1.37(3) . ?
C7 C12 1.45(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.31(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(3) . ?
C11 C12 1.41(3) . ?
C11 C13 1.44(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.32(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.45(3) . ?
C16 C17 1.42(3) . ?
C16 C19 1.38(3) . ?
C17 C18 1.35(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.43(3) . ?
C19 C21 1.41(3) . ?
C20 C24 1.36(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.34(3) . ?
C22 C23 1.44(3) . ?
C22 C25 1.49(3) . ?
C23 C24 1.38(3) . ?
C23 C28 1.38(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.33(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.46(3) . ?
C27 C28 1.37(3) . ?
C27 C29 1.42(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.31(2) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.518(10) . ?
C31 C40 1.515(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.513(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.533(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.525(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.527(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.40(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.543(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.540(10) . ?
C39 H39A 0.9601 . ?
C39 H39B 0.9602 . ?
C39 H39C 0.9598 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.512(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.549(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.552(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.537(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.541(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.539(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.545(11) . ?
C47 H47A 0.9597 . ?
C47 H47B 0.9598 . ?
C47 H47C 0.9600 . ?
C48 H48 1.0000 . ?
C48 C49 1.514(11) . ?
C48 C57 1.511(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.509(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.528(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.525(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.525(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.40(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.546(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.540(12) . ?
C56 H56A 0.9599 . ?
C56 H56B 0.9601 . ?
C56 H56C 0.9601 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.508(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.551(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.554(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.536(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.540(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.540(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.546(12) . ?
C64 H64A 0.9597 . ?
C64 H64B 0.9601 . ?
C64 H64C 0.9597 . ?

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
C14 S1 C12 88.4(13) . . ?
C28 S2 C30 94.9(11) . . ?
C1 N1 C31 126(2) . . ?
C4 N1 C1 112(2) . . ?
C4 N1 C31 122(2) . . ?
C17 N2 C48 132(2) . . ?
C20 N2 C17 111(2) . . ?
C20 N2 C48 117(2) . . ?
N1 C1 C2 107(2) . . ?
N1 C1 C15 130(2) . . ?
C15 C1 C2 123(2) . . ?
C1 C2 C18 119(2) . . ?
C3 C2 C1 110(2) . . ?
C3 C2 C18 132(2) . . ?
C2 C3 C4 107(3) . . ?
C5 C3 C2 139(2) . . ?
C5 C3 C4 113(2) . . ?
N1 C4 C3 105(2) . . ?
C8 C4 N1 134(2) . . ?
C8 C4 C3 122(3) . . ?
C3 C5 H5 116.2 . . ?
C3 C5 C6 128(3) . . ?
C6 C5 H5 116.2 . . ?
C5 C6 C7 118(3) . . ?
C5 C6 C9 124(2) . . ?
C7 C6 C9 118(2) . . ?
C8 C7 C6 119(2) . . ?
C8 C7 C12 125(2) . . ?
C12 C7 C6 115(3) . . ?
C4 C8 C7 120(2) . . ?
C4 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C6 C9 H9 119.3 . . ?
C10 C9 C6 121(2) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 118.1 . . ?
C9 C10 C11 124(3) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 117(3) . . ?
C10 C11 C13 132(3) . . ?
C12 C11 C13 110(3) . . ?
C7 C12 S1 123(2) . . ?
C11 C12 S1 113(2) . . ?
C11 C12 C7 124(2) . . ?
C11 C13 H13 125.7 . . ?
C14 C13 C11 109(3) . . ?
C14 C13 H13 125.7 . . ?
S1 C14 H14 120.6 . . ?
C13 C14 S1 119(2) . . ?
C13 C14 H14 120.6 . . ?
C1 C15 H15 121.3 . . ?
C1 C15 C16 117(2) . . ?
C16 C15 H15 121.3 . . ?
C17 C16 C15 120(2) . . ?
C19 C16 C15 133(2) . . ?
C19 C16 C17 107(2) . . ?
N2 C17 C16 107(2) . . ?
C18 C17 N2 132(2) . . ?
C18 C17 C16 122(2) . . ?
C2 C18 H18 120.2 . . ?
C17 C18 C2 120(2) . . ?
C17 C18 H18 120.2 . . ?
C16 C19 C20 108(2) . . ?
C16 C19 C21 136(2) . . ?
C21 C19 C20 116(2) . . ?
N2 C20 C19 107(2) . . ?
N2 C20 C24 131(2) . . ?
C24 C20 C19 122(2) . . ?
C19 C21 H21 119.0 . . ?
C22 C21 C19 122(2) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 121(2) . . ?
C21 C22 C25 121(2) . . ?
C23 C22 C25 117(2) . . ?
C24 C23 C22 118(2) . . ?
C28 C23 C22 118(2) . . ?
C28 C23 C24 124(2) . . ?
C20 C24 C23 121(2) . . ?
C20 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C22 C25 H25 119.4 . . ?
C26 C25 C22 121(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121(2) . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 117(2) . . ?
C28 C27 C29 113(2) . . ?
C29 C27 C26 130(2) . . ?
C23 C28 S2 126.5(18) . . ?
C27 C28 S2 107.5(19) . . ?
C27 C28 C23 126(2) . . ?
C27 C29 H29 120.9 . . ?
C30 C29 C27 118(2) . . ?
C30 C29 H29 120.9 . . ?
S2 C30 H30 126.8 . . ?
C29 C30 S2 106.5(19) . . ?
C29 C30 H30 126.8 . . ?
N1 C31 H31 104.0 . . ?
N1 C31 C32 113.6(17) . . ?
N1 C31 C40 115.8(17) . . ?
C32 C31 H31 104.0 . . ?
C40 C31 H31 104.0 . . ?
C40 C31 C32 113.7(12) . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.2(13) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.4(12) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.5(12) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C34 C35 C36 112.6(13) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 107.5 . . ?
C35 C36 H36B 107.5 . . ?
H36A C36 H36B 107.0 . . ?
C37 C36 C35 119.2(17) . . ?
C37 C36 H36A 107.5 . . ?
C37 C36 H36B 107.5 . . ?
C36 C37 H37A 107.9 . . ?
C36 C37 H37B 107.9 . . ?
C36 C37 C38 117.6(18) . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.4(13) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 108.8 . . ?
C38 C39 H39C 109.8 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 108.3 . . ?
C31 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 C31 115.8(13) . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C40 C41 C42 111.7(13) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 110.2 . . ?
C41 C42 H42B 110.2 . . ?
C41 C42 C43 107.6(12) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.2 . . ?
C43 C42 H42B 110.2 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 113.1(13) . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.8(14) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 C44 113.6(15) . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C45 C46 C47 113.9(15) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 109.0 . . ?
C46 C47 H47C 109.4 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 C48 H48 108.9 . . ?
C49 C48 N2 95(2) . . ?
C49 C48 H48 108.9 . . ?
C57 C48 N2 114(2) . . ?
C57 C48 H48 108.9 . . ?
C57 C48 C49 120(2) . . ?
C48 C49 H49A 106.8 . . ?
C48 C49 H49B 106.8 . . ?
H49A C49 H49B 106.7 . . ?
C50 C49 C48 122(2) . . ?
C50 C49 H49A 106.8 . . ?
C50 C49 H49B 106.8 . . ?
C49 C50 H50A 107.3 . . ?
C49 C50 H50B 107.3 . . ?
C49 C50 C51 120(2) . . ?
H50A C50 H50B 106.9 . . ?
C51 C50 H50A 107.3 . . ?
C51 C50 H50B 107.3 . . ?
C50 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 C50 115(2) . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C51 C52 H52A 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C53 C52 C51 106(2) . . ?
C53 C52 H52A 110.5 . . ?
C53 C52 H52B 110.5 . . ?
C52 C53 H53A 104.7 . . ?
C52 C53 H53B 104.7 . . ?
H53A C53 H53B 105.7 . . ?
C54 C53 C52 130(3) . . ?
C54 C53 H53A 104.7 . . ?
C54 C53 H53B 104.7 . . ?
C53 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
C53 C54 C55 114(3) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C54 C55 H55A 108.5 . . ?
C54 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 C54 115(2) . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 110.4 . . ?
C55 C56 H56C 109.0 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C48 C57 H57A 105.1 . . ?
C48 C57 H57B 105.1 . . ?
H57A C57 H57B 105.9 . . ?
C58 C57 C48 129(2) . . ?
C58 C57 H57A 105.1 . . ?
C58 C57 H57B 105.1 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
C57 C58 C59 108(2) . . ?
H58A C58 H58B 108.4 . . ?
C59 C58 H58A 110.0 . . ?
C59 C58 H58B 110.0 . . ?
C58 C59 H59A 110.7 . . ?
C58 C59 H59B 110.7 . . ?
C58 C59 C60 105(2) . . ?
H59A C59 H59B 108.8 . . ?
C60 C59 H59A 110.7 . . ?
C60 C59 H59B 110.7 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 C59 113(2) . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C60 C61 H61A 108.4 . . ?
C60 C61 H61B 108.4 . . ?
C60 C61 C62 116(3) . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C61 C62 C63 112(3) . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C62 C63 H63A 108.2 . . ?
C62 C63 H63B 108.2 . . ?
C62 C63 C64 116(3) . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
C63 C64 H64A 110.7 . . ?
C63 C64 H64B 112.2 . . ?
C63 C64 H64C 105.5 . . ?
H64A C64 H64B 109.4 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -4(3) . . . . ?
N1 C1 C2 C18 -179.2(19) . . . . ?
N1 C1 C15 C16 -178(2) . . . . ?
N1 C4 C8 C7 -179(2) . . . . ?
N1 C31 C32 C33 53(3) . . . . ?
N1 C31 C40 C41 -51(3) . . . . ?
N2 C17 C18 C2 180(2) . . . . ?
N2 C20 C24 C23 -178(3) . . . . ?
N2 C48 C49 C50 54(4) . . . . ?
N2 C48 C57 C58 -153(3) . . . . ?
C1 N1 C4 C3 0(3) . . . . ?
C1 N1 C4 C8 178(3) . . . . ?
C1 N1 C31 C32 66(3) . . . . ?
C1 N1 C31 C40 -68(3) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C1 C2 C3 C5 -179(3) . . . . ?
C1 C2 C18 C17 -2(4) . . . . ?
C1 C15 C16 C17 -3(3) . . . . ?
C1 C15 C16 C19 180(3) . . . . ?
C2 C1 C15 C16 1(4) . . . . ?
C2 C3 C4 N1 -2(3) . . . . ?
C2 C3 C4 C8 179(2) . . . . ?
C2 C3 C5 C6 -177(3) . . . . ?
C3 C2 C18 C17 -177(3) . . . . ?
C3 C4 C8 C7 0(4) . . . . ?
C3 C5 C6 C7 -2(4) . . . . ?
C3 C5 C6 C9 -178(2) . . . . ?
C4 N1 C1 C2 2(3) . . . . ?
C4 N1 C1 C15 -178(2) . . . . ?
C4 N1 C31 C32 -125(2) . . . . ?
C4 N1 C31 C40 101(3) . . . . ?
C4 C3 C5 C6 0(4) . . . . ?
C5 C3 C4 N1 180(2) . . . . ?
C5 C3 C4 C8 1(3) . . . . ?
C5 C6 C7 C8 2(3) . . . . ?
C5 C6 C7 C12 176(2) . . . . ?
C5 C6 C9 C10 179(2) . . . . ?
C6 C7 C8 C4 -1(3) . . . . ?
C6 C7 C12 S1 -177.8(16) . . . . ?
C6 C7 C12 C11 9(3) . . . . ?
C6 C9 C10 C11 2(4) . . . . ?
C7 C6 C9 C10 3(4) . . . . ?
C8 C7 C12 S1 -4(3) . . . . ?
C8 C7 C12 C11 -177(2) . . . . ?
C9 C6 C7 C8 178(2) . . . . ?
C9 C6 C7 C12 -8(3) . . . . ?
C9 C10 C11 C12 -1(4) . . . . ?
C9 C10 C11 C13 175(2) . . . . ?
C10 C11 C12 S1 -178.5(17) . . . . ?
C10 C11 C12 C7 -5(4) . . . . ?
C10 C11 C13 C14 176(3) . . . . ?
C11 C13 C14 S1 8(3) . . . . ?
C12 S1 C14 C13 -5(2) . . . . ?
C12 C7 C8 C4 -174(2) . . . . ?
C12 C11 C13 C14 -7(3) . . . . ?
C13 C11 C12 S1 4(3) . . . . ?
C13 C11 C12 C7 178(2) . . . . ?
C14 S1 C12 C7 -174(2) . . . . ?
C14 S1 C12 C11 0(2) . . . . ?
C15 C1 C2 C3 177(2) . . . . ?
C15 C1 C2 C18 1(4) . . . . ?
C15 C16 C17 N2 -178(2) . . . . ?
C15 C16 C17 C18 2(4) . . . . ?
C15 C16 C19 C20 179(2) . . . . ?
C15 C16 C19 C21 0(5) . . . . ?
C16 C17 C18 C2 1(4) . . . . ?
C16 C19 C20 N2 -3(3) . . . . ?
C16 C19 C20 C24 180(2) . . . . ?
C16 C19 C21 C22 178(3) . . . . ?
C17 N2 C20 C19 3(3) . . . . ?
C17 N2 C20 C24 -180(3) . . . . ?
C17 N2 C48 C49 76(3) . . . . ?
C17 N2 C48 C57 -50(4) . . . . ?
C17 C16 C19 C20 1(3) . . . . ?
C17 C16 C19 C21 -178(3) . . . . ?
C18 C2 C3 C4 178(2) . . . . ?
C18 C2 C3 C5 -4(6) . . . . ?
C19 C16 C17 N2 1(3) . . . . ?
C19 C16 C17 C18 180(2) . . . . ?
C19 C20 C24 C23 -2(4) . . . . ?
C19 C21 C22 C23 6(4) . . . . ?
C19 C21 C22 C25 176(2) . . . . ?
C20 N2 C17 C16 -3(3) . . . . ?
C20 N2 C17 C18 178(3) . . . . ?
C20 N2 C48 C49 -112(2) . . . . ?
C20 N2 C48 C57 122(3) . . . . ?
C20 C19 C21 C22 -2(3) . . . . ?
C21 C19 C20 N2 177(2) . . . . ?
C21 C19 C20 C24 0(4) . . . . ?
C21 C22 C23 C24 -8(4) . . . . ?
C21 C22 C23 C28 179(2) . . . . ?
C21 C22 C25 C26 -178(2) . . . . ?
C22 C23 C24 C20 6(4) . . . . ?
C22 C23 C28 S2 175.0(18) . . . . ?
C22 C23 C28 C27 -3(4) . . . . ?
C22 C25 C26 C27 2(4) . . . . ?
C23 C22 C25 C26 -8(4) . . . . ?
C24 C23 C28 S2 2(4) . . . . ?
C24 C23 C28 C27 -176(2) . . . . ?
C25 C22 C23 C24 -179(2) . . . . ?
C25 C22 C23 C28 8(3) . . . . ?
C25 C26 C27 C28 4(4) . . . . ?
C25 C26 C27 C29 177(3) . . . . ?
C26 C27 C28 S2 178.6(18) . . . . ?
C26 C27 C28 C23 -3(4) . . . . ?
C26 C27 C29 C30 -178(2) . . . . ?
C27 C29 C30 S2 2(3) . . . . ?
C28 S2 C30 C29 1(2) . . . . ?
C28 C23 C24 C20 178(2) . . . . ?
C28 C27 C29 C30 -4(4) . . . . ?
C29 C27 C28 S2 4(3) . . . . ?
C29 C27 C28 C23 -178(2) . . . . ?
C30 S2 C28 C23 179(2) . . . . ?
C30 S2 C28 C27 -2(2) . . . . ?
C31 N1 C1 C2 172.3(18) . . . . ?
C31 N1 C1 C15 -8(4) . . . . ?
C31 N1 C4 C3 -170.8(17) . . . . ?
C31 N1 C4 C8 8(4) . . . . ?
C31 C32 C33 C34 172.4(19) . . . . ?
C31 C40 C41 C42 -177(2) . . . . ?
C32 C31 C40 C41 175(2) . . . . ?
C32 C33 C34 C35 -57(3) . . . . ?
C33 C34 C35 C36 -171(2) . . . . ?
C34 C35 C36 C37 170(3) . . . . ?
C35 C36 C37 C38 -174(2) . . . . ?
C36 C37 C38 C39 177(3) . . . . ?
C40 C31 C32 C33 -172(2) . . . . ?
C40 C41 C42 C43 -171(3) . . . . ?
C41 C42 C43 C44 -180(3) . . . . ?
C42 C43 C44 C45 160(3) . . . . ?
C43 C44 C45 C46 50(4) . . . . ?
C44 C45 C46 C47 176(4) . . . . ?
C48 N2 C17 C16 169(2) . . . . ?
C48 N2 C17 C18 -10(5) . . . . ?
C48 N2 C20 C19 -170(2) . . . . ?
C48 N2 C20 C24 7(4) . . . . ?
C48 C49 C50 C51 168(3) . . . . ?
C48 C57 C58 C59 166(3) . . . . ?
C49 C48 C57 C58 95(4) . . . . ?
C49 C50 C51 C52 171(3) . . . . ?
C50 C51 C52 C53 -178(3) . . . . ?
C51 C52 C53 C54 179(4) . . . . ?
C52 C53 C54 C55 -162(4) . . . . ?
C53 C54 C55 C56 -66(5) . . . . ?
C57 C48 C49 C50 176(3) . . . . ?
C57 C58 C59 C60 156(3) . . . . ?
C58 C59 C60 C61 -177(4) . . . . ?
C59 C60 C61 C62 -32(6) . . . . ?
C60 C61 C62 C63 -132(5) . . . . ?
C61 C62 C63 C64 171(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jl103
_database_code_depnum_ccdc_archive 'CCDC 1840336'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A&M University
United States of America
;
_audit_update_record             
;
2018-04-29 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2016-03-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        DBICz
_chemical_formula_moiety         '2(C34 H44 N)'
_chemical_formula_sum            'C68 H88 N2'
_chemical_formula_weight         933.40
_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'

_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                   12.531(2)
_cell_length_b                   15.989(2)
_cell_length_c                   16.278(4)
_cell_angle_alpha                63.164(9)
_cell_angle_beta                 86.767(16)
_cell_angle_gamma                79.355(11)
_cell_volume                     2858.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      59.060
_cell_measurement_theta_min      3.044
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.7988.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.826
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66049
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.110
_diffrn_reflns_theta_min         3.044
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4448
_reflns_number_total             8538
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    ?
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.508
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8538
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.2077
_refine_ls_R_factor_gt           0.1391
_refine_ls_restrained_S_all      1.534
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3885
_refine_ls_wR_factor_ref         0.4508
_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
 C27A-C29A = C28A-C30A = C29A-C31A = C30A-C32A = C31A-C33A = C30A-C32A = C32A-
 C34A = C32B-C34B = C29B-C31B = C30B-C32B = C31B-C33B
 2.5 with sigma of 0.02
 C27A-C18A = C28A-C27A = C29B-C28A = C30B-C29B = C31B-C30B = C32B-C31B = C33B-
 C32B = C34B-C33B
 1.54 with sigma of 0.005
 C29A-C28A = C30A-C29A = C31A-C30A = C32A-C31A = C33A-C32A = C34A-C33A
 1.54 with sigma of 0.005
 C30-C29 = C31-C30 = C32-C31 = C33-C32 = C34-C33 = C29-C28 = C28-C27
 1.54 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C31A) = Uanis(C31B)
4. Rigid body (RIGU) restrains
 C29A, C30A, C31A, C32A, C33A, C34A, C29B, C30B, C31B, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Others
 Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C30B)=Sof(H30C)=
 Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=
 Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=
 Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C18A(H18A)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19C,H19D), C20(H20C,H20D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,
 H23D), C24(H24C,H24D), C25(H25C,H25D), C27(H27C,H27D), C28(H28E,H28F),
 C29(H29E,H29F), C30(H30E,H30F), C31(H31E,H31F), C32(H32E,H32F), C33(H33E,H33F),
  C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B), C23A(H23A,
 H23B), C24A(H24A,H24B), C25A(H25A,H25B), C27A(H27A,H27B), C28A(H28A,H28B),
 C28A(H28C,H28D), C29A(H29A,H29B), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,
 H32B), C33A(H33A,H33B), C29B(H29C,H29D), C30B(H30C,H30D), C31B(H31C,H31D),
 C32B(H32C,H32D), C33B(H33C,H33D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C17(H17), C3A(H3A), C6A(H6A), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A),
 C13A(H13A), C14A(H14A), C16A(H16A)
6.d Idealised Me refined as rotating group:
 C26(H26D,H26E,H26F), C34(H34G,H34H,H34I), C26A(H26A,H26B,H26C), C34A(H34A,
 H34B,H34C), C34B(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5494(3) 0.5849(3) 0.6056(3) 0.0587(11) Uani 1 1 d . . . . .
C1 C 0.4810(4) 0.5513(3) 0.6795(3) 0.0525(12) Uani 1 1 d . . . . .
C2 C 0.4668(4) 0.5693(3) 0.7551(3) 0.0559(13) Uani 1 1 d . . . . .
H2 H 0.5073 0.6108 0.7616 0.067 Uiso 1 1 calc R . . . .
C3 C 0.3930(4) 0.5268(3) 0.8220(3) 0.0552(13) Uani 1 1 d . . . . .
C4 C 0.3343(4) 0.4644(3) 0.8122(3) 0.0548(13) Uani 1 1 d . . . . .
C5 C 0.2601(4) 0.4181(4) 0.8826(3) 0.0687(15) Uani 1 1 d . . . . .
H5 H 0.2211 0.3758 0.8758 0.082 Uiso 1 1 calc R . . . .
C6 C 0.2452(5) 0.4336(4) 0.9573(4) 0.0803(17) Uani 1 1 d . . . . .
H6 H 0.1976 0.4007 1.0033 0.096 Uiso 1 1 calc R . . . .
C7 C 0.3000(5) 0.4990(4) 0.9688(4) 0.0731(16) Uani 1 1 d . . . . .
C8 C 0.3732(4) 0.5465(4) 0.9017(3) 0.0627(14) Uani 1 1 d . . . . .
C9 C 0.2839(6) 0.5166(5) 1.0470(4) 0.0855(19) Uani 1 1 d . . . . .
H9 H 0.2359 0.4845 1.0929 0.103 Uiso 1 1 calc R . . . .
C10 C 0.3369(6) 0.5794(5) 1.0571(4) 0.092(2) Uani 1 1 d . . . . .
H10 H 0.3244 0.5906 1.1097 0.111 Uiso 1 1 calc R . . . .
C11 C 0.4070(6) 0.6259(5) 0.9930(4) 0.093(2) Uani 1 1 d . . . . .
H11 H 0.4433 0.6689 1.0012 0.111 Uiso 1 1 calc R . . . .
C12 C 0.4258(5) 0.6105(4) 0.9153(4) 0.0732(16) Uani 1 1 d . . . . .
H12 H 0.4747 0.6434 0.8708 0.088 Uiso 1 1 calc R . . . .
C13 C 0.5330(4) 0.5466(3) 0.5457(3) 0.0546(13) Uani 1 1 d . . . . .
C14 C 0.5807(4) 0.5591(3) 0.4633(3) 0.0556(13) Uani 1 1 d . . . . .
H14 H 0.6346 0.5980 0.4392 0.067 Uiso 1 1 calc R . . . .
C15 C 0.5486(4) 0.5139(3) 0.4170(3) 0.0486(12) Uani 1 1 d . . . . .
C16 C 0.5795(4) 0.5102(3) 0.3316(3) 0.0508(12) Uani 1 1 d . . . . .
C17 C 0.6515(4) 0.5532(3) 0.2647(3) 0.0518(12) Uani 1 1 d . . . . .
H17 H 0.6916 0.5949 0.2712 0.062 Uiso 1 1 calc R . . . .
C18 C 0.6347(5) 0.6390(4) 0.5968(4) 0.0683(15) Uani 1 1 d . . . . .
H18 H 0.6644 0.6403 0.5380 0.082 Uiso 1 1 calc R . . . .
C19 C 0.7336(7) 0.5853(6) 0.6547(8) 0.157(4) Uani 1 1 d . . . . .
H19C H 0.7940 0.6150 0.6181 0.189 Uiso 1 1 calc R . . . .
H19D H 0.7269 0.6010 0.7072 0.189 Uiso 1 1 calc R . . . .
C20 C 0.7711(5) 0.4885(5) 0.6926(4) 0.0888(19) Uani 1 1 d . . . . .
H20C H 0.7677 0.4706 0.6421 0.107 Uiso 1 1 calc R . . . .
H20D H 0.7161 0.4585 0.7370 0.107 Uiso 1 1 calc R . . . .
C21 C 0.8752(6) 0.4405(6) 0.7389(7) 0.131(3) Uani 1 1 d . . . . .
H21C H 0.9293 0.4652 0.6912 0.158 Uiso 1 1 calc R . . . .
H21D H 0.8821 0.4667 0.7827 0.158 Uiso 1 1 calc R . . . .
C22 C 0.9144(6) 0.3446(6) 0.7869(5) 0.122(3) Uani 1 1 d . . . . .
H22C H 0.9001 0.3169 0.7460 0.146 Uiso 1 1 calc R . . . .
H22D H 0.8655 0.3209 0.8393 0.146 Uiso 1 1 calc R . . . .
C23 C 1.0226(7) 0.2982(7) 0.8253(7) 0.132(3) Uani 1 1 d . . . . .
H23C H 1.0707 0.3169 0.7720 0.159 Uiso 1 1 calc R . . . .
H23D H 1.0397 0.3304 0.8613 0.159 Uiso 1 1 calc R . . . .
C24 C 1.0608(8) 0.2016(7) 0.8800(7) 0.148(4) Uani 1 1 d . . . . .
H24C H 1.0474 0.1692 0.8432 0.178 Uiso 1 1 calc R . . . .
H24D H 1.0113 0.1817 0.9324 0.178 Uiso 1 1 calc R . . . .
C25 C 1.1658(9) 0.1602(8) 0.9185(10) 0.199(6) Uani 1 1 d . . . . .
H25C H 1.1822 0.1968 0.9502 0.239 Uiso 1 1 calc R . . . .
H25D H 1.2149 0.1743 0.8659 0.239 Uiso 1 1 calc R . . . .
C26 C 1.2000(12) 0.0638(10) 0.9798(11) 0.275(10) Uani 1 1 d . . . . .
H26D H 1.2051 0.0253 0.9465 0.413 Uiso 1 1 calc GR . . . .
H26E H 1.1474 0.0433 1.0287 0.413 Uiso 1 1 calc GR . . . .
H26F H 1.2713 0.0554 1.0070 0.413 Uiso 1 1 calc GR . . . .
C27 C 0.6058(6) 0.7382(5) 0.5645(7) 0.151(4) Uani 1 1 d D . . . .
H27C H 0.6675 0.7666 0.5290 0.182 Uiso 1 1 calc R . . . .
H27D H 0.6009 0.7503 0.6193 0.182 Uiso 1 1 calc R . . . .
C28 C 0.5038(5) 0.7946(4) 0.5059(4) 0.092(2) Uani 1 1 d D . . . .
H28E H 0.5044 0.7776 0.4544 0.110 Uiso 1 1 calc R . . . .
H28F H 0.4411 0.7717 0.5438 0.110 Uiso 1 1 calc R . . . .
C29 C 0.4818(6) 0.9018(4) 0.4648(6) 0.127(3) Uani 1 1 d D . . . .
H29E H 0.5424 0.9258 0.4244 0.152 Uiso 1 1 calc R . . . .
H29F H 0.4824 0.9198 0.5155 0.152 Uiso 1 1 calc R . . . .
C30 C 0.3757(7) 0.9522(5) 0.4093(7) 0.151(4) Uani 1 1 d D . . . .
H30E H 0.3758 0.9354 0.3577 0.181 Uiso 1 1 calc R . . . .
H30F H 0.3151 0.9272 0.4492 0.181 Uiso 1 1 calc R . . . .
C31 C 0.3531(10) 1.0601(5) 0.3699(9) 0.191(5) Uani 1 1 d D . . . .
H31E H 0.4100 1.0854 0.3254 0.229 Uiso 1 1 calc R . . . .
H31F H 0.3603 1.0768 0.4207 0.229 Uiso 1 1 calc R . . . .
C32 C 0.2416(11) 1.1113(12) 0.3213(11) 0.288(10) Uani 1 1 d D . . . .
H32E H 0.1923 1.0665 0.3297 0.345 Uiso 1 1 calc R . . . .
H32F H 0.2059 1.1602 0.3402 0.345 Uiso 1 1 calc R . . . .
C33 C 0.2843(14) 1.1551(14) 0.2231(13) 0.384(17) Uani 1 1 d D . . . .
H33E H 0.2214 1.1779 0.1796 0.461 Uiso 1 1 calc R . . . .
H33F H 0.3322 1.1034 0.2142 0.461 Uiso 1 1 calc R . . . .
C34 C 0.3472(11) 1.2377(9) 0.1949(12) 0.242(7) Uani 1 1 d D . . . .
H34G H 0.3216 1.2877 0.1335 0.364 Uiso 1 1 calc GR . . . .
H34H H 0.4250 1.2141 0.1937 0.364 Uiso 1 1 calc GR . . . .
H34I H 0.3351 1.2637 0.2395 0.364 Uiso 1 1 calc GR . . . .
N1A N 0.0157(4) 0.6594(3) 0.5242(3) 0.0807(14) Uani 1 1 d . . . . .
C1A C -0.0655(5) 0.7265(4) 0.4655(4) 0.0726(16) Uani 1 1 d . . . . .
C2A C -0.1188(5) 0.6872(4) 0.4220(4) 0.0723(16) Uani 1 1 d . . . . .
C3A C -0.2036(5) 0.7432(4) 0.3587(4) 0.0746(16) Uani 1 1 d . . . . .
H3A H -0.2402 0.7165 0.3293 0.090 Uiso 1 1 calc R . . . .
C4A C -0.2349(5) 0.8396(4) 0.3386(4) 0.0751(16) Uani 1 1 d . . . . .
C5A C -0.1835(5) 0.8787(4) 0.3829(4) 0.0780(17) Uani 1 1 d . . . . .
C6A C -0.0982(5) 0.8239(4) 0.4464(4) 0.0762(16) Uani 1 1 d . . . . .
H6A H -0.0626 0.8508 0.4762 0.091 Uiso 1 1 calc R . . . .
C7A C -0.3235(5) 0.8973(5) 0.2722(4) 0.092(2) Uani 1 1 d . . . . .
H7A H -0.3600 0.8699 0.2435 0.111 Uiso 1 1 calc R . . . .
C8A C -0.3537(6) 0.9909(5) 0.2514(5) 0.100(2) Uani 1 1 d . . . . .
H8A H -0.4104 1.0281 0.2065 0.120 Uiso 1 1 calc R . . . .
C9A C -0.3051(6) 1.0357(5) 0.2933(5) 0.093(2) Uani 1 1 d . . . . .
C10A C -0.2194(5) 0.9806(4) 0.3605(4) 0.0822(18) Uani 1 1 d . . . . .
C11A C -0.3362(6) 1.1322(5) 0.2707(5) 0.105(2) Uani 1 1 d . . . . .
H11A H -0.3916 1.1696 0.2246 0.126 Uiso 1 1 calc R . . . .
C12A C -0.2900(8) 1.1746(6) 0.3121(7) 0.122(3) Uani 1 1 d . . . . .
H12A H -0.3129 1.2405 0.2947 0.147 Uiso 1 1 calc R . . . .
C13A C -0.2118(8) 1.1225(6) 0.3778(6) 0.131(3) Uani 1 1 d . . . . .
H13A H -0.1809 1.1518 0.4078 0.157 Uiso 1 1 calc R . . . .
C14A C -0.1746(7) 1.0245(5) 0.4027(6) 0.115(2) Uani 1 1 d . . . . .
H14A H -0.1187 0.9889 0.4487 0.137 Uiso 1 1 calc R . . . .
C15A C 0.0180(5) 0.5733(4) 0.5182(4) 0.0697(15) Uani 1 1 d . . . . .
C16A C 0.0857(5) 0.4861(4) 0.5627(4) 0.0751(17) Uani 1 1 d . . . . .
H16A H 0.1427 0.4767 0.6037 0.090 Uiso 1 1 calc R . . . .
C17A C 0.0671(4) 0.4126(4) 0.5449(3) 0.0666(15) Uani 1 1 d . . . . .
C18A C 0.1030(6) 0.6791(5) 0.5654(4) 0.096(2) Uani 1 1 d D . . . .
H18A H 0.0763 0.7486 0.5452 0.115 Uiso 1 1 calc R . . . .
C19A C 0.2034(6) 0.6851(6) 0.5176(6) 0.110(2) Uani 1 1 d . . . . .
H19A H 0.2447 0.7198 0.5381 0.131 Uiso 1 1 calc R . . . .
H19B H 0.2445 0.6191 0.5414 0.131 Uiso 1 1 calc R . . . .
C20A C 0.2094(6) 0.7258(6) 0.4213(5) 0.107(2) Uani 1 1 d . . . . .
H20A H 0.1715 0.7927 0.3980 0.129 Uiso 1 1 calc R . . . .
H20B H 0.1644 0.6936 0.4008 0.129 Uiso 1 1 calc R . . . .
C21A C 0.3091(6) 0.7286(6) 0.3717(6) 0.115(3) Uani 1 1 d . . . . .
H21A H 0.3553 0.7572 0.3957 0.138 Uiso 1 1 calc R . . . .
H21B H 0.3445 0.6612 0.3935 0.138 Uiso 1 1 calc R . . . .
C22A C 0.3209(7) 0.7721(7) 0.2751(6) 0.128(3) Uani 1 1 d . . . . .
H22A H 0.2883 0.8402 0.2533 0.154 Uiso 1 1 calc R . . . .
H22B H 0.2729 0.7454 0.2505 0.154 Uiso 1 1 calc R . . . .
C23A C 0.4206(7) 0.7712(7) 0.2276(6) 0.124(3) Uani 1 1 d . . . . .
H23A H 0.4550 0.7034 0.2510 0.149 Uiso 1 1 calc R . . . .
H23B H 0.4676 0.8008 0.2497 0.149 Uiso 1 1 calc R . . . .
C24A C 0.4294(9) 0.8130(8) 0.1295(7) 0.153(4) Uani 1 1 d . . . . .
H24A H 0.3828 0.7827 0.1080 0.184 Uiso 1 1 calc R . . . .
H24B H 0.3936 0.8805 0.1065 0.184 Uiso 1 1 calc R . . . .
C25A C 0.5224(10) 0.8145(9) 0.0824(7) 0.170(4) Uani 1 1 d . . . . .
H25A H 0.5580 0.7469 0.1059 0.204 Uiso 1 1 calc R . . . .
H25B H 0.5687 0.8447 0.1043 0.204 Uiso 1 1 calc R . . . .
C26A C 0.5342(13) 0.8565(9) -0.0179(7) 0.202(5) Uani 1 1 d . . . . .
H26A H 0.4743 0.8458 -0.0462 0.303 Uiso 1 1 calc GR . . . .
H26B H 0.6035 0.8266 -0.0321 0.303 Uiso 1 1 calc GR . . . .
H26C H 0.5325 0.9251 -0.0423 0.303 Uiso 1 1 calc GR . . . .
C27A C 0.0965(6) 0.6441(7) 0.6691(4) 0.132(3) Uani 1 1 d D . . . .
H27A H 0.1204 0.5741 0.6985 0.159 Uiso 1 1 calc R . . . .
H27B H 0.1507 0.6709 0.6875 0.159 Uiso 1 1 calc R . . . .
C28A C -0.0090(7) 0.6645(7) 0.7106(5) 0.147(3) Uani 1 1 d D . . . .
H28A H -0.0650 0.6460 0.6847 0.177 Uiso 0.513(10) 1 calc R . P A 1
H28B H -0.0275 0.7345 0.6872 0.177 Uiso 0.513(10) 1 calc R . P A 1
H28C H -0.0607 0.6252 0.7093 0.177 Uiso 0.487(10) 1 calc R . P A 2
H28D H -0.0426 0.7326 0.6776 0.177 Uiso 0.487(10) 1 calc R . P A 2
C29A C -0.0231(10) 0.6208(11) 0.8143(6) 0.096(5) Uani 0.513(10) 1 d D U P A 1
H29A H -0.0176 0.5511 0.8388 0.115 Uiso 0.513(10) 1 calc R . P A 1
H29B H -0.0964 0.6469 0.8273 0.115 Uiso 0.513(10) 1 calc R . P A 1
C30A C 0.0619(11) 0.6406(12) 0.8639(10) 0.137(6) Uani 0.513(10) 1 d D U P A 1
H30A H 0.1345 0.6284 0.8400 0.165 Uiso 0.513(10) 1 calc R . P A 1
H30B H 0.0635 0.5965 0.9305 0.165 Uiso 0.513(10) 1 calc R . P A 1
C31A C 0.038(2) 0.7435(12) 0.850(2) 0.198(7) Uani 0.513(10) 1 d D U P A 1
H31A H -0.0384 0.7597 0.8660 0.238 Uiso 0.513(10) 1 calc R . P A 1
H31B H 0.0484 0.7882 0.7857 0.238 Uiso 0.513(10) 1 calc R . P A 1
C32A C 0.1173(14) 0.7498(11) 0.9155(11) 0.146(7) Uani 0.513(10) 1 d D U P A 1
H32A H 0.0995 0.7119 0.9805 0.176 Uiso 0.513(10) 1 calc R . P A 1
H32B H 0.1926 0.7244 0.9060 0.176 Uiso 0.513(10) 1 calc R . P A 1
C33A C 0.1064(18) 0.8552(12) 0.8935(15) 0.178(9) Uani 0.513(10) 1 d D U P A 1
H33A H 0.0337 0.8783 0.9104 0.214 Uiso 0.513(10) 1 calc R . P A 1
H33B H 0.1148 0.8942 0.8268 0.214 Uiso 0.513(10) 1 calc R . P A 1
C34A C 0.195(2) 0.8643(19) 0.9490(16) 0.246(13) Uani 0.513(10) 1 d D U P A 1
H34A H 0.2656 0.8591 0.9203 0.369 Uiso 0.513(10) 1 calc GR . P A 1
H34B H 0.1993 0.8134 1.0123 0.369 Uiso 0.513(10) 1 calc GR . P A 1
H34C H 0.1779 0.9263 0.9498 0.369 Uiso 0.513(10) 1 calc GR . P A 1
C29B C 0.025(2) 0.6374(15) 0.8105(8) 0.171(10) Uani 0.487(10) 1 d D U P A 2
H29C H -0.0270 0.6032 0.8562 0.205 Uiso 0.487(10) 1 calc R . P A 2
H29D H 0.0995 0.6010 0.8278 0.205 Uiso 0.487(10) 1 calc R . P A 2
C30B C 0.015(4) 0.7416(15) 0.7929(15) 0.31(2) Uani 0.487(10) 1 d D U P A 2
H30C H 0.0692 0.7720 0.7483 0.374 Uiso 0.487(10) 1 calc R . P A 2
H30D H -0.0585 0.7774 0.7664 0.374 Uiso 0.487(10) 1 calc R . P A 2
C31B C 0.033(3) 0.7443(15) 0.8841(15) 0.198(7) Uani 0.487(10) 1 d D U P A 2
H31C H 0.0943 0.6935 0.9196 0.238 Uiso 0.487(10) 1 calc R . P A 2
H31D H -0.0328 0.7326 0.9212 0.238 Uiso 0.487(10) 1 calc R . P A 2
C32B C 0.058(2) 0.8421(17) 0.865(2) 0.258(13) Uani 0.487(10) 1 d D U P A 2
H32C H 0.0714 0.8419 0.9246 0.309 Uiso 0.487(10) 1 calc R . P A 2
H32D H 0.1258 0.8519 0.8301 0.309 Uiso 0.487(10) 1 calc R . P A 2
C33B C -0.033(2) 0.9258(18) 0.811(2) 0.313(17) Uani 0.487(10) 1 d D U P A 2
H33C H -0.0423 0.9309 0.7485 0.375 Uiso 0.487(10) 1 calc R . P A 2
H33D H -0.1026 0.9148 0.8427 0.375 Uiso 0.487(10) 1 calc R . P A 2
C34B C -0.005(3) 1.0188(17) 0.803(2) 0.32(2) Uani 0.487(10) 1 d D U P A 2
H34D H -0.0004 1.0633 0.7374 0.474 Uiso 0.487(10) 1 calc GR . P A 2
H34E H 0.0655 1.0048 0.8340 0.474 Uiso 0.487(10) 1 calc GR . P A 2
H34F H -0.0610 1.0474 0.8312 0.474 Uiso 0.487(10) 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
N1 C1 1.394(6) . ?
N1 C13 1.406(6) . ?
N1 C18 1.458(6) . ?
C1 C2 1.379(6) . ?
C1 C16 1.423(7) 2_666 ?
C2 H2 0.9500 . ?
C2 C3 1.398(7) . ?
C3 C4 1.412(7) . ?
C3 C8 1.465(6) . ?
C4 C5 1.447(7) . ?
C4 C17 1.397(6) 2_666 ?
C5 H5 0.9500 . ?
C5 C6 1.344(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.434(8) . ?
C7 C8 1.417(8) . ?
C7 C9 1.418(7) . ?
C8 C12 1.414(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(6) . ?
C13 C15 1.455(6) 2_666 ?
C14 H14 0.9500 . ?
C14 C15 1.373(6) . ?
C15 C13 1.455(6) 2_666 ?
C15 C16 1.447(6) . ?
C16 C1 1.423(7) 2_666 ?
C16 C17 1.383(6) . ?
C17 C4 1.396(6) 2_666 ?
C17 H17 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.472(10) . ?
C18 C27 1.407(9) . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.379(9) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.442(10) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.374(10) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.444(11) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.392(11) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.399(13) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.404(13) . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.514(5) . ?
C28 H28E 0.9900 . ?
C28 H28F 0.9900 . ?
C28 C29 1.508(5) . ?
C29 H29E 0.9900 . ?
C29 H29F 0.9900 . ?
C29 C30 1.522(5) . ?
C30 H30E 0.9900 . ?
C30 H30F 0.9900 . ?
C30 C31 1.520(5) . ?
C31 H31E 0.9900 . ?
C31 H31F 0.9900 . ?
C31 C32 1.538(5) . ?
C32 H32E 0.9900 . ?
C32 H32F 0.9900 . ?
C32 C33 1.537(5) . ?
C33 H33E 0.9900 . ?
C33 H33F 0.9900 . ?
C33 C34 1.541(5) . ?
C34 H34G 0.9800 . ?
C34 H34H 0.9800 . ?
C34 H34I 0.9800 . ?
N1A C1A 1.371(7) . ?
N1A C15A 1.419(7) . ?
N1A C18A 1.465(8) . ?
C1A C2A 1.397(8) . ?
C1A C6A 1.426(8) . ?
C2A C3A 1.390(8) . ?
C2A C17A 1.462(8) 2_566 ?
C3A H3A 0.9500 . ?
C3A C4A 1.403(8) . ?
C4A C5A 1.392(8) . ?
C4A C7A 1.453(8) . ?
C5A C6A 1.393(8) . ?
C5A C10A 1.482(8) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.358(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.415(10) . ?
C9A C10A 1.428(9) . ?
C9A C11A 1.396(9) . ?
C10A C14A 1.380(9) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.360(11) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.346(11) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.420(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.382(8) . ?
C15A C17A 1.438(7) 2_566 ?
C16A H16A 0.9500 . ?
C16A C17A 1.390(7) . ?
C17A C2A 1.462(8) 2_566 ?
C17A C15A 1.438(7) 2_566 ?
C18A H18A 1.0000 . ?
C18A C19A 1.436(9) . ?
C18A C27A 1.523(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.403(9) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.446(10) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.416(10) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.432(11) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.433(11) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.356(13) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.469(12) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.500(5) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.522(5) . ?
C28A C29B 1.543(5) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.529(5) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.531(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.543(5) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.537(5) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.541(5) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.539(5) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.535(5) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.541(5) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.539(5) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.539(5) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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 C13 108.3(4) . . ?
C1 N1 C18 126.7(4) . . ?
C13 N1 C18 124.5(4) . . ?
N1 C1 C16 109.4(4) . 2_666 ?
C2 C1 N1 130.0(4) . . ?
C2 C1 C16 120.5(4) . 2_666 ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 C8 121.9(5) . . ?
C4 C3 C8 118.8(5) . . ?
C3 C4 C5 119.6(4) . . ?
C17 C4 C3 120.1(4) 2_666 . ?
C17 C4 C5 120.3(5) 2_666 . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 C9 118.7(6) . . ?
C9 C7 C6 121.5(5) . . ?
C7 C8 C3 119.3(5) . . ?
C12 C8 C3 122.5(5) . . ?
C12 C8 C7 118.2(5) . . ?
C7 C9 H9 119.5 . . ?
C10 C9 C7 120.9(6) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C8 C12 H12 119.5 . . ?
C11 C12 C8 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
N1 C13 C15 109.1(4) . 2_666 ?
C14 C13 N1 130.2(4) . . ?
C14 C13 C15 120.7(4) . 2_666 ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C13 120.8(4) . 2_666 ?
C14 C15 C16 133.9(4) . . ?
C16 C15 C13 105.3(4) . 2_666 ?
C1 C16 C15 107.9(4) 2_666 . ?
C17 C16 C1 119.2(4) . 2_666 ?
C17 C16 C15 133.0(4) . . ?
C4 C17 H17 119.7 2_666 . ?
C16 C17 C4 120.5(4) . 2_666 ?
C16 C17 H17 119.7 . . ?
N1 C18 H18 97.1 . . ?
N1 C18 C19 116.1(5) . . ?
C19 C18 H18 97.1 . . ?
C27 C18 N1 118.5(5) . . ?
C27 C18 H18 97.1 . . ?
C27 C18 C19 120.9(6) . . ?
C18 C19 H19C 105.4 . . ?
C18 C19 H19D 105.4 . . ?
H19C C19 H19D 106.0 . . ?
C20 C19 C18 127.4(7) . . ?
C20 C19 H19C 105.4 . . ?
C20 C19 H19D 105.4 . . ?
C19 C20 H20C 106.0 . . ?
C19 C20 H20D 106.0 . . ?
C19 C20 C21 125.4(7) . . ?
H20C C20 H20D 106.3 . . ?
C21 C20 H20C 106.0 . . ?
C21 C20 H20D 106.0 . . ?
C20 C21 H21C 105.0 . . ?
C20 C21 H21D 105.0 . . ?
H21C C21 H21D 105.8 . . ?
C22 C21 C20 129.2(8) . . ?
C22 C21 H21C 105.0 . . ?
C22 C21 H21D 105.0 . . ?
C21 C22 H22C 105.3 . . ?
C21 C22 H22D 105.3 . . ?
C21 C22 C23 128.1(8) . . ?
H22C C22 H22D 106.0 . . ?
C23 C22 H22C 105.3 . . ?
C23 C22 H22D 105.3 . . ?
C22 C23 H23C 105.2 . . ?
C22 C23 H23D 105.2 . . ?
H23C C23 H23D 105.9 . . ?
C24 C23 C22 128.4(9) . . ?
C24 C23 H23C 105.2 . . ?
C24 C23 H23D 105.2 . . ?
C23 C24 H24C 105.7 . . ?
C23 C24 H24D 105.7 . . ?
C23 C24 C25 126.4(10) . . ?
H24C C24 H24D 106.2 . . ?
C25 C24 H24C 105.7 . . ?
C25 C24 H24D 105.7 . . ?
C24 C25 H25C 106.0 . . ?
C24 C25 H25D 106.0 . . ?
C24 C25 C26 125.4(12) . . ?
H25C C25 H25D 106.3 . . ?
C26 C25 H25C 106.0 . . ?
C26 C25 H25D 106.0 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C18 C27 H27C 106.9 . . ?
C18 C27 H27D 106.9 . . ?
C18 C27 C28 121.7(6) . . ?
H27C C27 H27D 106.7 . . ?
C28 C27 H27C 106.9 . . ?
C28 C27 H27D 106.9 . . ?
C27 C28 H28E 107.4 . . ?
C27 C28 H28F 107.4 . . ?
H28E C28 H28F 106.9 . . ?
C29 C28 C27 119.8(6) . . ?
C29 C28 H28E 107.4 . . ?
C29 C28 H28F 107.4 . . ?
C28 C29 H29E 108.3 . . ?
C28 C29 H29F 108.3 . . ?
C28 C29 C30 116.1(6) . . ?
H29E C29 H29F 107.4 . . ?
C30 C29 H29E 108.3 . . ?
C30 C29 H29F 108.3 . . ?
C29 C30 H30E 108.3 . . ?
C29 C30 H30F 108.3 . . ?
H30E C30 H30F 107.4 . . ?
C31 C30 C29 115.8(7) . . ?
C31 C30 H30E 108.3 . . ?
C31 C30 H30F 108.3 . . ?
C30 C31 H31E 108.2 . . ?
C30 C31 H31F 108.2 . . ?
C30 C31 C32 116.4(10) . . ?
H31E C31 H31F 107.3 . . ?
C32 C31 H31E 108.2 . . ?
C32 C31 H31F 108.2 . . ?
C31 C32 H32E 112.5 . . ?
C31 C32 H32F 112.5 . . ?
H32E C32 H32F 110.0 . . ?
C33 C32 C31 96.1(12) . . ?
C33 C32 H32E 112.5 . . ?
C33 C32 H32F 112.5 . . ?
C32 C33 H33E 107.7 . . ?
C32 C33 H33F 107.7 . . ?
C32 C33 C34 118.5(16) . . ?
H33E C33 H33F 107.1 . . ?
C34 C33 H33E 107.7 . . ?
C34 C33 H33F 107.7 . . ?
C33 C34 H34G 109.5 . . ?
C33 C34 H34H 109.5 . . ?
C33 C34 H34I 109.5 . . ?
H34G C34 H34H 109.5 . . ?
H34G C34 H34I 109.5 . . ?
H34H C34 H34I 109.5 . . ?
C1A N1A C15A 107.9(5) . . ?
C1A N1A C18A 125.6(5) . . ?
C15A N1A C18A 124.6(5) . . ?
N1A C1A C2A 110.6(5) . . ?
N1A C1A C6A 128.9(5) . . ?
C2A C1A C6A 120.5(5) . . ?
C1A C2A C17A 107.7(5) . 2_566 ?
C3A C2A C1A 120.2(5) . . ?
C3A C2A C17A 132.1(5) . 2_566 ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.5(5) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A C7A 118.9(6) . . ?
C5A C4A C3A 120.7(5) . . ?
C5A C4A C7A 120.5(6) . . ?
C4A C5A C6A 120.8(6) . . ?
C4A C5A C10A 119.1(6) . . ?
C6A C5A C10A 120.1(6) . . ?
C1A C6A H6A 120.8 . . ?
C5A C6A C1A 118.4(6) . . ?
C5A C6A H6A 120.8 . . ?
C4A C7A H7A 120.3 . . ?
C8A C7A C4A 119.4(6) . . ?
C8A C7A H7A 120.3 . . ?
C7A C8A H8A 118.4 . . ?
C7A C8A C9A 123.3(7) . . ?
C9A C8A H8A 118.4 . . ?
C8A C9A C10A 118.8(6) . . ?
C11A C9A C8A 122.7(7) . . ?
C11A C9A C10A 118.5(7) . . ?
C9A C10A C5A 118.9(6) . . ?
C14A C10A C5A 122.9(6) . . ?
C14A C10A C9A 118.2(6) . . ?
C9A C11A H11A 118.8 . . ?
C12A C11A C9A 122.4(8) . . ?
C12A C11A H11A 118.8 . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A C11A 119.6(8) . . ?
C13A C12A H12A 120.2 . . ?
C12A C13A H13A 119.6 . . ?
C12A C13A C14A 120.9(9) . . ?
C14A C13A H13A 119.6 . . ?
C10A C14A C13A 120.3(7) . . ?
C10A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
N1A C15A C17A 109.0(5) . 2_566 ?
C16A C15A N1A 129.9(5) . . ?
C16A C15A C17A 121.0(5) . 2_566 ?
C15A C16A H16A 121.3 . . ?
C15A C16A C17A 117.3(5) . . ?
C17A C16A H16A 121.3 . . ?
C15A C17A C2A 104.8(5) 2_566 2_566 ?
C16A C17A C2A 133.5(5) . 2_566 ?
C16A C17A C15A 121.7(5) . 2_566 ?
N1A C18A H18A 98.8 . . ?
N1A C18A C27A 114.4(6) . . ?
C19A C18A N1A 115.2(5) . . ?
C19A C18A H18A 98.8 . . ?
C19A C18A C27A 123.6(6) . . ?
C27A C18A H18A 98.8 . . ?
C18A C19A H19A 106.4 . . ?
C18A C19A H19B 106.4 . . ?
H19A C19A H19B 106.5 . . ?
C20A C19A C18A 123.7(7) . . ?
C20A C19A H19A 106.4 . . ?
C20A C19A H19B 106.4 . . ?
C19A C20A H20A 106.1 . . ?
C19A C20A H20B 106.1 . . ?
C19A C20A C21A 124.7(7) . . ?
H20A C20A H20B 106.3 . . ?
C21A C20A H20A 106.1 . . ?
C21A C20A H20B 106.1 . . ?
C20A C21A H21A 105.4 . . ?
C20A C21A H21B 105.4 . . ?
H21A C21A H21B 106.0 . . ?
C22A C21A C20A 127.5(7) . . ?
C22A C21A H21A 105.4 . . ?
C22A C21A H21B 105.4 . . ?
C21A C22A H22A 105.7 . . ?
C21A C22A H22B 105.7 . . ?
C21A C22A C23A 126.3(8) . . ?
H22A C22A H22B 106.2 . . ?
C23A C22A H22A 105.7 . . ?
C23A C22A H22B 105.7 . . ?
C22A C23A H23A 106.1 . . ?
C22A C23A H23B 106.1 . . ?
C22A C23A C24A 125.0(9) . . ?
H23A C23A H23B 106.3 . . ?
C24A C23A H23A 106.1 . . ?
C24A C23A H23B 106.1 . . ?
C23A C24A H24A 105.7 . . ?
C23A C24A H24B 105.7 . . ?
H24A C24A H24B 106.1 . . ?
C25A C24A C23A 126.5(10) . . ?
C25A C24A H24A 105.7 . . ?
C25A C24A H24B 105.7 . . ?
C24A C25A H25A 105.3 . . ?
C24A C25A H25B 105.3 . . ?
C24A C25A C26A 127.9(11) . . ?
H25A C25A H25B 106.0 . . ?
C26A C25A H25A 105.3 . . ?
C26A C25A H25B 105.3 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C18A C27A H27A 107.3 . . ?
C18A C27A H27B 107.3 . . ?
H27A C27A H27B 106.9 . . ?
C28A C27A C18A 120.1(6) . . ?
C28A C27A H27A 107.3 . . ?
C28A C27A H27B 107.3 . . ?
C27A C28A H28A 106.8 . . ?
C27A C28A H28B 106.8 . . ?
C27A C28A H28C 111.1 . . ?
C27A C28A H28D 111.1 . . ?
C27A C28A C29A 122.0(8) . . ?
C27A C28A C29B 103.3(11) . . ?
H28A C28A H28B 106.7 . . ?
H28C C28A H28D 109.1 . . ?
C29A C28A H28A 106.8 . . ?
C29A C28A H28B 106.8 . . ?
C29B C28A H28C 111.1 . . ?
C29B C28A H28D 111.1 . . ?
C28A C29A H29A 109.1 . . ?
C28A C29A H29B 109.1 . . ?
C28A C29A C30A 112.4(8) . . ?
H29A C29A H29B 107.9 . . ?
C30A C29A H29A 109.1 . . ?
C30A C29A H29B 109.1 . . ?
C29A C30A H30A 109.3 . . ?
C29A C30A H30B 109.3 . . ?
C29A C30A C31A 111.7(10) . . ?
H30A C30A H30B 107.9 . . ?
C31A C30A H30A 109.3 . . ?
C31A C30A H30B 109.3 . . ?
C30A C31A H31A 110.4 . . ?
C30A C31A H31B 110.4 . . ?
C30A C31A C32A 106.6(8) . . ?
H31A C31A H31B 108.6 . . ?
C32A C31A H31A 110.4 . . ?
C32A C31A H31B 110.4 . . ?
C31A C32A H32A 110.2 . . ?
C31A C32A H32B 110.2 . . ?
H32A C32A H32B 108.5 . . ?
C33A C32A C31A 107.8(10) . . ?
C33A C32A H32A 110.2 . . ?
C33A C32A H32B 110.2 . . ?
C32A C33A H33A 110.0 . . ?
C32A C33A H33B 110.0 . . ?
C32A C33A C34A 108.4(11) . . ?
H33A C33A H33B 108.4 . . ?
C34A C33A H33A 110.0 . . ?
C34A C33A H33B 110.0 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C28A C29B H29C 112.9 . . ?
C28A C29B H29D 112.9 . . ?
H29C C29B H29D 110.4 . . ?
C30B C29B C28A 93.9(12) . . ?
C30B C29B H29C 112.9 . . ?
C30B C29B H29D 112.9 . . ?
C29B C30B H30C 109.8 . . ?
C29B C30B H30D 109.8 . . ?
H30C C30B H30D 108.2 . . ?
C31B C30B C29B 109.4(11) . . ?
C31B C30B H30C 109.8 . . ?
C31B C30B H30D 109.8 . . ?
C30B C31B H31C 109.6 . . ?
C30B C31B H31D 109.6 . . ?
C30B C31B C32B 110.1(12) . . ?
H31C C31B H31D 108.1 . . ?
C32B C31B H31C 109.6 . . ?
C32B C31B H31D 109.6 . . ?
C31B C32B H32C 108.9 . . ?
C31B C32B H32D 108.9 . . ?
H32C C32B H32D 107.7 . . ?
C33B C32B C31B 113.4(13) . . ?
C33B C32B H32C 108.9 . . ?
C33B C32B H32D 108.9 . . ?
C32B C33B H33C 109.8 . . ?
C32B C33B H33D 109.8 . . ?
H33C C33B H33D 108.2 . . ?
C34B C33B C32B 109.4(13) . . ?
C34B C33B H33C 109.8 . . ?
C34B C33B H33D 109.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

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 C2 C3 -179.6(5) . . . . ?
N1 C13 C14 C15 -179.0(5) . . . . ?
N1 C18 C19 C20 22.8(13) . . . . ?
N1 C18 C27 C28 -24.0(12) . . . . ?
C1 N1 C13 C14 179.5(5) . . . . ?
C1 N1 C13 C15 -0.2(5) . . . 2_666 ?
C1 N1 C18 C19 73.1(8) . . . . ?
C1 N1 C18 C27 -83.4(8) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C1 C2 C3 C8 -178.1(4) . . . . ?
C1 C16 C17 C4 -0.8(7) 2_666 . . 2_666 ?
C2 C3 C4 C5 178.3(4) . . . . ?
C2 C3 C4 C17 -1.2(7) . . . 2_666 ?
C2 C3 C8 C7 -178.1(5) . . . . ?
C2 C3 C8 C12 1.0(8) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C8 C12 C11 -178.5(5) . . . . ?
C4 C3 C8 C7 3.0(7) . . . . ?
C4 C3 C8 C12 -177.9(5) . . . . ?
C4 C5 C6 C7 1.9(9) . . . . ?
C5 C6 C7 C8 -1.6(9) . . . . ?
C5 C6 C7 C9 179.3(5) . . . . ?
C6 C7 C8 C3 -0.9(8) . . . . ?
C6 C7 C8 C12 180.0(5) . . . . ?
C6 C7 C9 C10 -180.0(6) . . . . ?
C7 C8 C12 C11 0.6(9) . . . . ?
C7 C9 C10 C11 -0.6(11) . . . . ?
C8 C3 C4 C5 -2.8(7) . . . . ?
C8 C3 C4 C17 177.8(4) . . . 2_666 ?
C8 C7 C9 C10 0.9(9) . . . . ?
C9 C7 C8 C3 178.2(5) . . . . ?
C9 C7 C8 C12 -0.9(8) . . . . ?
C9 C10 C11 C12 0.3(11) . . . . ?
C10 C11 C12 C8 -0.3(10) . . . . ?
C13 N1 C1 C2 -179.3(5) . . . . ?
C13 N1 C1 C16 0.7(5) . . . 2_666 ?
C13 N1 C18 C19 -97.5(7) . . . . ?
C13 N1 C18 C27 106.1(7) . . . . ?
C13 C14 C15 C13 -0.7(8) . . . 2_666 ?
C13 C14 C15 C16 -179.8(5) . . . . ?
C13 C15 C16 C1 -0.7(5) 2_666 . . 2_666 ?
C13 C15 C16 C17 178.9(5) 2_666 . . . ?
C14 C15 C16 C1 178.5(5) . . . 2_666 ?
C14 C15 C16 C17 -1.8(9) . . . . ?
C15 C13 C14 C15 0.7(8) 2_666 . . . ?
C15 C16 C17 C4 179.6(5) . . . 2_666 ?
C16 C1 C2 C3 0.4(7) 2_666 . . . ?
C17 C4 C5 C6 179.8(5) 2_666 . . . ?
C18 N1 C1 C2 8.8(8) . . . . ?
C18 N1 C1 C16 -171.2(5) . . . 2_666 ?
C18 N1 C13 C14 -8.5(8) . . . . ?
C18 N1 C13 C15 171.8(5) . . . 2_666 ?
C18 C19 C20 C21 171.6(8) . . . . ?
C18 C27 C28 C29 -173.8(7) . . . . ?
C19 C18 C27 C28 -179.3(8) . . . . ?
C19 C20 C21 C22 172.2(9) . . . . ?
C20 C21 C22 C23 173.6(9) . . . . ?
C21 C22 C23 C24 174.6(10) . . . . ?
C22 C23 C24 C25 -177.5(10) . . . . ?
C23 C24 C25 C26 174.3(13) . . . . ?
C27 C18 C19 C20 178.7(9) . . . . ?
C27 C28 C29 C30 -178.2(8) . . . . ?
C28 C29 C30 C31 178.7(8) . . . . ?
C29 C30 C31 C32 -174.6(11) . . . . ?
C30 C31 C32 C33 -108.6(14) . . . . ?
C31 C32 C33 C34 -72.0(18) . . . . ?
N1A C1A C2A C3A -179.4(5) . . . . ?
N1A C1A C2A C17A -0.3(7) . . . 2_566 ?
N1A C1A C6A C5A 179.6(6) . . . . ?
N1A C15A C16A C17A 178.4(5) . . . . ?
N1A C18A C19A C20A 37.3(11) . . . . ?
N1A C18A C27A C28A -47.4(11) . . . . ?
C1A N1A C15A C16A 179.1(6) . . . . ?
C1A N1A C15A C17A -1.6(6) . . . 2_566 ?
C1A N1A C18A C19A -96.2(8) . . . . ?
C1A N1A C18A C27A 111.8(7) . . . . ?
C1A C2A C3A C4A 0.4(9) . . . . ?
C2A C1A C6A C5A -0.5(9) . . . . ?
C2A C3A C4A C5A -1.5(9) . . . . ?
C2A C3A C4A C7A 179.8(5) . . . . ?
C3A C4A C5A C6A 1.7(9) . . . . ?
C3A C4A C5A C10A -179.5(5) . . . . ?
C3A C4A C7A C8A -179.3(6) . . . . ?
C4A C5A C6A C1A -0.6(9) . . . . ?
C4A C5A C10A C9A -0.6(9) . . . . ?
C4A C5A C10A C14A 178.4(7) . . . . ?
C4A C7A C8A C9A -1.8(11) . . . . ?
C5A C4A C7A C8A 2.0(10) . . . . ?
C5A C10A C14A C13A 179.5(6) . . . . ?
C6A C1A C2A C3A 0.6(9) . . . . ?
C6A C1A C2A C17A 179.8(5) . . . 2_566 ?
C6A C5A C10A C9A 178.3(6) . . . . ?
C6A C5A C10A C14A -2.7(10) . . . . ?
C7A C4A C5A C6A -179.7(5) . . . . ?
C7A C4A C5A C10A -0.9(9) . . . . ?
C7A C8A C9A C10A 0.4(11) . . . . ?
C7A C8A C9A C11A 179.3(6) . . . . ?
C8A C9A C10A C5A 0.8(9) . . . . ?
C8A C9A C10A C14A -178.2(7) . . . . ?
C8A C9A C11A C12A 179.1(8) . . . . ?
C9A C10A C14A C13A -1.5(11) . . . . ?
C9A C11A C12A C13A -0.4(13) . . . . ?
C10A C5A C6A C1A -179.5(5) . . . . ?
C10A C9A C11A C12A -1.9(11) . . . . ?
C11A C9A C10A C5A -178.2(5) . . . . ?
C11A C9A C10A C14A 2.8(10) . . . . ?
C11A C12A C13A C14A 1.7(14) . . . . ?
C12A C13A C14A C10A -0.8(13) . . . . ?
C15A N1A C1A C2A 1.2(7) . . . . ?
C15A N1A C1A C6A -178.9(5) . . . . ?
C15A N1A C18A C19A 65.7(8) . . . . ?
C15A N1A C18A C27A -86.3(8) . . . . ?
C15A C16A C17A C2A -179.3(6) . . . 2_566 ?
C15A C16A C17A C15A 0.9(9) . . . 2_566 ?
C17A C2A C3A C4A -178.5(5) 2_566 . . . ?
C17A C15A C16A C17A -0.9(9) 2_566 . . . ?
C18A N1A C1A C2A 165.6(6) . . . . ?
C18A N1A C1A C6A -14.5(10) . . . . ?
C18A N1A C15A C16A 14.5(9) . . . . ?
C18A N1A C15A C17A -166.2(5) . . . 2_566 ?
C18A C19A C20A C21A -176.9(7) . . . . ?
C18A C27A C28A C29A 172.3(9) . . . . ?
C18A C27A C28A C29B -168.2(10) . . . . ?
C19A C18A C27A C28A 163.3(8) . . . . ?
C19A C20A C21A C22A -177.0(8) . . . . ?
C20A C21A C22A C23A -177.9(8) . . . . ?
C21A C22A C23A C24A 177.6(9) . . . . ?
C22A C23A C24A C25A 179.2(11) . . . . ?
C23A C24A C25A C26A 179.9(10) . . . . ?
C27A C18A C19A C20A -173.6(7) . . . . ?
C27A C28A C29A C30A 54.6(15) . . . . ?
C27A C28A C29B C30B 104(2) . . . . ?
C28A C29A C30A C31A 75(2) . . . . ?
C28A C29B C30B C31B 175(3) . . . . ?
C29A C28A C29B C30B -117(4) . . . . ?
C29A C30A C31A C32A 171.2(16) . . . . ?
C30A C31A C32A C33A 171.9(19) . . . . ?
C31A C32A C33A C34A -173(2) . . . . ?
C29B C28A C29A C30A 6(2) . . . . ?
C29B C30B C31B C32B 163(3) . . . . ?
C30B C31B C32B C33B 60(4) . . . . ?
C31B C32B C33B C34B 175(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jl02063
_database_code_depnum_ccdc_archive 'CCDC 1840338'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A&M University
United States of America
;
_audit_update_record             
;
2018-04-29 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;






# start Validation Reply Form
_vrf_THETM01_jl02063             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT018_jl02063             
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. _full           ! Check
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector
which has geometrical restrictions.
;
# end Validation Reply Form




_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        DBTDICz
_chemical_formula_moiety         '2(C34 H42 N3 S), C3 H3'
_chemical_formula_sum            'C71 H87 N6 S2'
_chemical_formula_weight         1088.58
_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'
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                   14.6049(10)
_cell_length_b                   14.8027(10)
_cell_length_c                   15.7342(10)
_cell_angle_alpha                80.531(5)
_cell_angle_beta                 68.917(4)
_cell_angle_gamma                77.225(5)
_cell_volume                     3081.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7614
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      49.770
_cell_measurement_theta_min      3.023
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.8917.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_Laue_measured_fraction_full 0.825
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69771
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         60.931
_diffrn_reflns_theta_min         3.023
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5419
_reflns_number_total             9209
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00089(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         9209
_refine_ls_number_restraints     525
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.022
_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)+(0.0947P)²+5.1686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2584
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C27D-C28D = C28D-C29D = C29D-C30D = C30D-C31D = C31D-C32D = C32D-C33D = C33D-
 C34D = C27E-C28E = C28E-C29E = C29E-C30E = C30E-C31E = C31E-C32E = C32E-C33E =
 C33E-C34E
 1.54 with sigma of 0.02
 C27D-C29D = C28D-C30D = C29D-C31D = C30D-C32D = C31D-C33D = C32D-C34D = C27E-
 C29E = C28E-C30E = C29E-C31E = C30E-C32E = C31E-C33E = C32E-C34E
 2.5 with sigma of 0.02
 C30-C29 = C30A-C29 = C32-C31A = C32-C31 = C31A-C30A = C31-C30
 1.54 with sigma of 0.02
 C20D-C19E \\sim C20D-C19D \\sim C19D-C18D \\sim C19E-C18D
 with sigma of 0.005
 C25D-C24D \\sim C25E-C24D \\sim C26D-C25E \\sim C26D-C25D
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C27D \\sim C28D \\sim C29D \\sim C30D \\sim C31D \\sim C32D \\sim C33D \\sim
C34D \\sim C27E \\sim C28E \\sim C29E \\sim C30E \\sim C31E \\sim C32E \\sim
C33E \\sim C34E: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C29 \\sim C30 \\sim C31 \\sim C30A \\sim C31A \\sim C32: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C18D \\sim C19E \\sim C20D \\sim C19D: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.01
C24D \\sim C25E \\sim C26D \\sim C25D: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C27D, C28D, C29D, C30D, C31D, C32D, C33D, C34D, C27E, C28E, C29E, C30E, C31E,
 C32E, C33E, C34E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C30, C31, C30A, C31A, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18D, C19E, C20D, C19D
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C24D, C25E, C26D, C25D
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{C27D, C28D, C29D, C30D, C31D, C32D, C33D, C34D} sigma for 1-2: 0.02, 1-3: 0.04
as
{C27E, C28E, C29E, C30E, C31E, C32E, C33E, C34E}
6. Others
 Sof(H18A)=Sof(H20C)=Sof(H20D)=Sof(H24C)=Sof(H24D)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27E)=Sof(H27C)=Sof(H27D)=Sof(C28E)=Sof(H28C)=Sof(H28D)=
 Sof(C29E)=Sof(H29C)=Sof(H29D)=Sof(C30E)=Sof(H30C)=Sof(H30D)=Sof(C31E)=
 Sof(H31C)=Sof(H31D)=Sof(C32E)=Sof(H32C)=Sof(H32D)=Sof(C33E)=Sof(H33C)=
 Sof(H33D)=Sof(C34E)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C19E)=Sof(H19C)=
 Sof(H19D)=Sof(C25E)=Sof(H25C)=Sof(H25D)=1-FVAR(1)
 Sof(H18D)=Sof(C19D)=Sof(H19A)=Sof(H19B)=Sof(H20A)=Sof(H20B)=Sof(H24A)=
 Sof(H24B)=Sof(C25D)=Sof(H25A)=Sof(H25B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27D)=Sof(H27A)=Sof(H27B)=Sof(C28D)=Sof(H28A)=Sof(H28B)=Sof(C29D)=
 Sof(H29A)=Sof(H29B)=Sof(C30D)=Sof(H30A)=Sof(H30B)=Sof(C31D)=Sof(H31A)=
 Sof(H31B)=Sof(C32D)=Sof(H32A)=Sof(H32B)=Sof(C33D)=Sof(H33A)=Sof(H33B)=
 Sof(C34D)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(H29G)=Sof(H29H)=Sof(C30A)=Sof(H30G)=Sof(H30H)=Sof(C31A)=Sof(H31G)=
 Sof(H31H)=Sof(H32G)=Sof(H32H)=1-FVAR(2)
 Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(H30E)=Sof(H30F)=Sof(C31)=Sof(H31E)=Sof(H31F)=
 Sof(H32E)=Sof(H32F)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C18(H18), C18D(H18D), C18D(H18A)
7.b Secondary CH2 refined with riding coordinates:
 C19(H19E,H19F), C20(H20E,H20F), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,
 H23D), C24(H24E,H24F), C25(H25E,H25F), C27(H27E,H27F), C28(H28E,H28F),
 C29(H29G,H29H), C29(H29E,H29F), C30(H30E,H30F), C31(H31E,H31F), C30A(H30G,
 H30H), C31A(H31G,H31H), C32(H32E,H32F), C32(H32G,H32H), C33(H33E,H33F),
 C19D(H19A,H19B), C20D(H20A,H20B), C20D(H20C,H20D), C21D(H21A,H21B), C22D(H22A,
 H22B), C23D(H23A,H23B), C24D(H24A,H24B), C24D(H24C,H24D), C25D(H25A,H25B),
 C27D(H27A,H27B), C28D(H28A,H28B), C29D(H29A,H29B), C30D(H30A,H30B), C31D(H31A,
 H31B), C32D(H32A,H32B), C33D(H33A,H33B), C27E(H27C,H27D), C28E(H28C,H28D),
 C29E(H29C,H29D), C30E(H30C,H30D), C31E(H31C,H31D), C32E(H32C,H32D), C33E(H33C,
 H33D), C19E(H19C,H19D), C25E(H25C,H25D)
7.c Me refined with riding coordinates:
 C26D(H26A,H26B,H26C), C26D(H26D,H26E,H26F)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C16(H16), C3D(H3D),
 C6D(H6D), C7D(H7D), C8D(H8D), C11D(H11D), C12D(H12D), C17D(H17D), C1S(H1S),
 C2S(H2S), C3S(H3S)
7.e Idealised Me refined as rotating group:
 C26(H26G,H26H,H26I), C34(H34G,H34H,H34I), C34D(H34A,H34B,H34C), C34E(H34D,
 H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20864(11) -0.10664(9) 0.64427(11) 0.0583(5) Uani 1 1 d . . . . .
N1 N 0.1083(3) 0.3247(3) 0.5261(3) 0.0510(12) Uani 1 1 d . . . . .
N2 N 0.1338(3) -0.1804(3) 0.6644(3) 0.0560(12) Uani 1 1 d . . . . .
N3 N 0.1402(3) -0.0117(3) 0.6201(3) 0.0473(11) Uani 1 1 d . . . . .
C1 C 0.0382(4) 0.2675(3) 0.5453(4) 0.0467(13) Uani 1 1 d . . . . .
C2 C -0.0539(4) 0.3235(3) 0.5403(3) 0.0404(12) Uani 1 1 d . . . . .
C3 C -0.1336(4) 0.2807(3) 0.5548(3) 0.0449(13) Uani 1 1 d . . . . .
H3 H -0.1941 0.3170 0.5498 0.054 Uiso 1 1 calc R . . . .
C4 C -0.1266(4) 0.1839(3) 0.5769(3) 0.0428(13) Uani 1 1 d . . . . .
C5 C -0.0349(4) 0.1289(3) 0.5848(3) 0.0420(13) Uani 1 1 d . . . . .
C6 C 0.0470(4) 0.1728(3) 0.5676(4) 0.0452(13) Uani 1 1 d . . . . .
H6 H 0.1083 0.1372 0.5714 0.054 Uiso 1 1 calc R . . . .
C7 C -0.2086(4) 0.1395(4) 0.5911(4) 0.0487(14) Uani 1 1 d . . . . .
H7 H -0.2688 0.1759 0.5853 0.058 Uiso 1 1 calc R . . . .
C8 C -0.2031(4) 0.0470(4) 0.6125(4) 0.0505(14) Uani 1 1 d . . . . .
H8 H -0.2589 0.0196 0.6204 0.061 Uiso 1 1 calc R . . . .
C9 C -0.1152(4) -0.0106(3) 0.6235(3) 0.0445(13) Uani 1 1 d . . . . .
C10 C -0.0317(4) 0.0294(3) 0.6101(3) 0.0415(12) Uani 1 1 d . . . . .
C11 C -0.1139(4) -0.1082(4) 0.6487(4) 0.0526(14) Uani 1 1 d . . . . .
H11 H -0.1720 -0.1322 0.6570 0.063 Uiso 1 1 calc R . . . .
C12 C -0.0342(4) -0.1682(4) 0.6614(4) 0.0532(15) Uani 1 1 d . . . . .
H12 H -0.0353 -0.2329 0.6762 0.064 Uiso 1 1 calc R . . . .
C13 C 0.0507(4) -0.1312(3) 0.6518(4) 0.0477(14) Uani 1 1 d . . . . .
C14 C 0.0531(4) -0.0328(3) 0.6252(3) 0.0425(13) Uani 1 1 d . . . . .
C15 C 0.0624(4) 0.4175(3) 0.5107(4) 0.0443(13) Uani 1 1 d . . . . .
C16 C 0.1018(4) 0.4980(3) 0.4927(4) 0.0454(13) Uani 1 1 d . . . . .
H16 H 0.1687 0.4969 0.4882 0.054 Uiso 1 1 calc R . . . .
C17 C 0.0376(4) 0.5817(3) 0.4814(3) 0.0415(12) Uani 1 1 d . . . . .
C18 C 0.2120(4) 0.2948(4) 0.5231(4) 0.0539(15) Uani 1 1 d . . . . .
H18 H 0.2377 0.3546 0.5102 0.065 Uiso 1 1 calc R . . . .
C19 C 0.2232(5) 0.2571(6) 0.6104(5) 0.099(3) Uani 1 1 d . . . . .
H19E H 0.2940 0.2530 0.6039 0.119 Uiso 1 1 calc R . . . .
H19F H 0.2098 0.1927 0.6225 0.119 Uiso 1 1 calc R . . . .
C20 C 0.1601(5) 0.3071(4) 0.6945(5) 0.076(2) Uani 1 1 d . . . . .
H20E H 0.1769 0.3701 0.6850 0.091 Uiso 1 1 calc R . . . .
H20F H 0.0893 0.3149 0.6996 0.091 Uiso 1 1 calc R . . . .
C21 C 0.1704(7) 0.2621(8) 0.7816(7) 0.128(3) Uani 1 1 d . . . . .
H21C H 0.1333 0.3055 0.8293 0.153 Uiso 1 1 calc R . . . .
H21D H 0.2416 0.2520 0.7758 0.153 Uiso 1 1 calc R . . . .
C22 C 0.1336(7) 0.1684(7) 0.8149(7) 0.119(3) Uani 1 1 d . . . . .
H22C H 0.1786 0.1220 0.7728 0.143 Uiso 1 1 calc R . . . .
H22D H 0.1397 0.1476 0.8760 0.143 Uiso 1 1 calc R . . . .
C23 C 0.0289(7) 0.1682(6) 0.8215(6) 0.120(3) Uani 1 1 d . . . . .
H23C H 0.0223 0.1889 0.7606 0.144 Uiso 1 1 calc R . . . .
H23D H -0.0166 0.2142 0.8640 0.144 Uiso 1 1 calc R . . . .
C24 C -0.0048(7) 0.0738(6) 0.8546(5) 0.108(3) Uani 1 1 d . . . . .
H24E H 0.0447 0.0268 0.8157 0.130 Uiso 1 1 calc R . . . .
H24F H -0.0039 0.0562 0.9178 0.130 Uiso 1 1 calc R . . . .
C25 C -0.1073(9) 0.0688(8) 0.8540(6) 0.146(4) Uani 1 1 d . . . . .
H25E H -0.1093 0.0881 0.7913 0.175 Uiso 1 1 calc R . . . .
H25F H -0.1575 0.1139 0.8947 0.175 Uiso 1 1 calc R . . . .
C26 C -0.1371(10) -0.0290(8) 0.8850(7) 0.170(5) Uani 1 1 d . . . . .
H26G H -0.1527 -0.0418 0.9513 0.254 Uiso 1 1 calc GR . . . .
H26H H -0.0816 -0.0762 0.8540 0.254 Uiso 1 1 calc GR . . . .
H26I H -0.1958 -0.0306 0.8692 0.254 Uiso 1 1 calc GR . . . .
C27 C 0.2775(5) 0.2423(6) 0.4398(5) 0.094(3) Uani 1 1 d . . . . .
H27E H 0.3472 0.2357 0.4377 0.113 Uiso 1 1 calc R . . . .
H27F H 0.2614 0.1788 0.4530 0.113 Uiso 1 1 calc R . . . .
C28 C 0.2768(5) 0.2743(4) 0.3491(5) 0.075(2) Uani 1 1 d . . . . .
H28E H 0.2864 0.3399 0.3371 0.090 Uiso 1 1 calc R . . . .
H28F H 0.2092 0.2742 0.3485 0.090 Uiso 1 1 calc R . . . .
C29 C 0.3500(6) 0.2239(7) 0.2705(5) 0.111(3) Uani 1 1 d D U . . .
H29G H 0.3560 0.1557 0.2853 0.133 Uiso 0.410(13) 1 calc R . P A 2
H29H H 0.4166 0.2411 0.2530 0.133 Uiso 0.410(13) 1 calc R . P A 2
H29E H 0.3361 0.1596 0.2845 0.133 Uiso 0.590(13) 1 calc R . P A 1
H29F H 0.4155 0.2200 0.2776 0.133 Uiso 0.590(13) 1 calc R . P A 1
C30 C 0.3699(9) 0.2452(10) 0.1674(8) 0.080(4) Uani 0.590(13) 1 d D U P A 1
H30E H 0.3809 0.3102 0.1493 0.097 Uiso 0.590(13) 1 calc R . P A 1
H30F H 0.4318 0.2041 0.1344 0.097 Uiso 0.590(13) 1 calc R . P A 1
C31 C 0.2881(10) 0.2326(11) 0.1387(8) 0.092(4) Uani 0.590(13) 1 d D U P A 1
H31E H 0.2248 0.2668 0.1781 0.110 Uiso 0.590(13) 1 calc R . P A 1
H31F H 0.2833 0.1657 0.1495 0.110 Uiso 0.590(13) 1 calc R . P A 1
C30A C 0.3047(16) 0.2568(18) 0.1946(11) 0.106(6) Uani 0.410(13) 1 d D U P A 2
H30G H 0.2431 0.2304 0.2121 0.127 Uiso 0.410(13) 1 calc R . P A 2
H30H H 0.2844 0.3252 0.1937 0.127 Uiso 0.410(13) 1 calc R . P A 2
C31A C 0.3666(16) 0.2345(19) 0.0976(12) 0.125(7) Uani 0.410(13) 1 d D U P A 2
H31G H 0.3928 0.1669 0.0963 0.150 Uiso 0.410(13) 1 calc R . P A 2
H31H H 0.4238 0.2680 0.0740 0.150 Uiso 0.410(13) 1 calc R . P A 2
C32 C 0.2987(8) 0.2656(7) 0.0373(6) 0.126(3) Uani 1 1 d D U . . .
H32E H 0.3591 0.2272 -0.0016 0.151 Uiso 0.590(13) 1 calc R . P A 1
H32F H 0.2409 0.2520 0.0260 0.151 Uiso 0.590(13) 1 calc R . P A 1
H32G H 0.3226 0.2278 -0.0154 0.151 Uiso 0.410(13) 1 calc R . P A 2
H32H H 0.2290 0.2587 0.0735 0.151 Uiso 0.410(13) 1 calc R . P A 2
C33 C 0.3052(8) 0.3609(8) 0.0068(8) 0.145(4) Uani 1 1 d . . . . .
H33E H 0.3728 0.3706 -0.0011 0.174 Uiso 1 1 calc R . . . .
H33F H 0.2570 0.3998 0.0549 0.174 Uiso 1 1 calc R . . . .
C34 C 0.2851(9) 0.3934(9) -0.0807(7) 0.175(5) Uani 1 1 d . . . . .
H34G H 0.2356 0.3605 -0.0847 0.263 Uiso 1 1 calc GR . . . .
H34H H 0.3470 0.3806 -0.1324 0.263 Uiso 1 1 calc GR . . . .
H34I H 0.2594 0.4605 -0.0827 0.263 Uiso 1 1 calc GR . . . .
S1D S 0.27354(11) 0.59850(10) 0.60351(10) 0.0579(5) Uani 1 1 d . . . . .
N1D N 0.3995(3) 0.5672(3) 0.1704(3) 0.0426(11) Uani 1 1 d . . . . .
N2D N 0.3144(3) 0.5207(3) 0.6727(3) 0.0578(13) Uani 1 1 d . . . . .
N3D N 0.3287(3) 0.5508(3) 0.5077(3) 0.0458(11) Uani 1 1 d . . . . .
C1D C 0.4369(4) 0.4990(3) 0.2282(3) 0.0404(12) Uani 1 1 d . . . . .
C2D C 0.5082(4) 0.4298(3) 0.1740(3) 0.0420(13) Uani 1 1 d . . . . .
C3D C 0.5534(4) 0.3526(3) 0.2153(3) 0.0454(13) Uani 1 1 d . . . . .
H3D H 0.6003 0.3061 0.1794 0.054 Uiso 1 1 calc R . . . .
C4D C 0.5299(4) 0.3427(3) 0.3104(3) 0.0425(13) Uani 1 1 d . . . . .
C5D C 0.4627(4) 0.4139(3) 0.3650(3) 0.0436(13) Uani 1 1 d . . . . .
C6D C 0.4150(4) 0.4932(3) 0.3222(3) 0.0421(13) Uani 1 1 d . . . . .
H6D H 0.3694 0.5410 0.3572 0.050 Uiso 1 1 calc R . . . .
C7D C 0.5719(4) 0.2591(3) 0.3535(4) 0.0490(14) Uani 1 1 d . . . . .
H7D H 0.6137 0.2107 0.3173 0.059 Uiso 1 1 calc R . . . .
C8D C 0.5529(4) 0.2480(4) 0.4449(4) 0.0539(15) Uani 1 1 d . . . . .
H8D H 0.5809 0.1917 0.4720 0.065 Uiso 1 1 calc R . . . .
C9D C 0.4919(4) 0.3192(4) 0.5009(3) 0.0465(13) Uani 1 1 d . . . . .
C10D C 0.4453(4) 0.4018(3) 0.4627(3) 0.0418(13) Uani 1 1 d . . . . .
C11D C 0.4809(4) 0.3057(4) 0.5970(4) 0.0549(15) Uani 1 1 d . . . . .
H11D H 0.5147 0.2496 0.6192 0.066 Uiso 1 1 calc R . . . .
C12D C 0.4252(4) 0.3685(4) 0.6563(4) 0.0560(15) Uani 1 1 d . . . . .
H12D H 0.4196 0.3575 0.7190 0.067 Uiso 1 1 calc R . . . .
C13D C 0.3749(4) 0.4522(4) 0.6220(3) 0.0475(14) Uani 1 1 d . . . . .
C14D C 0.3839(4) 0.4685(3) 0.5264(4) 0.0456(13) Uani 1 1 d . . . . .
C15D C 0.4440(4) 0.5414(3) 0.0804(3) 0.0412(13) Uani 1 1 d . . . . .
C16D C 0.5129(4) 0.4571(3) 0.0800(3) 0.0390(12) Uani 1 1 d . . . . .
C17D C 0.4307(4) 0.5857(3) -0.0003(3) 0.0446(13) Uani 1 1 d . . . . .
H17D H 0.3853 0.6425 -0.0011 0.053 Uiso 1 1 calc R . . . .
C18D C 0.3132(4) 0.6430(3) 0.2010(4) 0.0521(13) Uani 1 1 d D U . . .
H18D H 0.2963 0.6378 0.2689 0.062 Uiso 0.697(5) 1 calc R . P B 1
H18A H 0.3026 0.6747 0.1432 0.062 Uiso 0.303(5) 1 calc R . P B 2
C19D C 0.3350(5) 0.7387(4) 0.1704(6) 0.0568(16) Uani 0.697(5) 1 d D U P B 1
H19A H 0.3446 0.7499 0.1042 0.068 Uiso 0.697(5) 1 calc R . P B 1
H19B H 0.2745 0.7823 0.2018 0.068 Uiso 0.697(5) 1 calc R . P B 1
C20D C 0.4205(5) 0.7652(4) 0.1836(4) 0.0642(14) Uani 1 1 d D U . . .
H20A H 0.4142 0.7473 0.2486 0.077 Uiso 0.697(5) 1 calc R . P B 1
H20B H 0.4812 0.7253 0.1471 0.077 Uiso 0.697(5) 1 calc R . P B 1
H20C H 0.4758 0.7320 0.2054 0.077 Uiso 0.303(5) 1 calc R . P B 2
H20D H 0.4376 0.7449 0.1220 0.077 Uiso 0.303(5) 1 calc R . P B 2
C21D C 0.4395(6) 0.8584(5) 0.1630(7) 0.109(3) Uani 1 1 d . . . . .
H21A H 0.4358 0.8779 0.1009 0.130 Uiso 1 1 calc R . . . .
H21B H 0.3809 0.8959 0.2050 0.130 Uiso 1 1 calc R . . . .
C22D C 0.5226(6) 0.8910(5) 0.1636(6) 0.097(2) Uani 1 1 d . . . . .
H22A H 0.5811 0.8488 0.1272 0.116 Uiso 1 1 calc R . . . .
H22B H 0.5218 0.8772 0.2276 0.116 Uiso 1 1 calc R . . . .
C23D C 0.5475(6) 0.9813(5) 0.1361(7) 0.122(3) Uani 1 1 d . . . . .
H23A H 0.5431 0.9970 0.0739 0.146 Uiso 1 1 calc R . . . .
H23B H 0.4911 1.0229 0.1758 0.146 Uiso 1 1 calc R . . . .
C24D C 0.6333(5) 1.0135(5) 0.1313(5) 0.0838(18) Uani 1 1 d D U . . .
H24A H 0.6906 0.9672 0.0993 0.101 Uiso 0.697(5) 1 calc R . P B 1
H24B H 0.6325 1.0077 0.1951 0.101 Uiso 0.697(5) 1 calc R . P B 1
H24C H 0.6701 1.0180 0.0647 0.101 Uiso 0.303(5) 1 calc R . P B 2
H24D H 0.6704 0.9577 0.1564 0.101 Uiso 0.303(5) 1 calc R . P B 2
C25D C 0.6602(6) 1.1054(5) 0.0907(7) 0.083(2) Uani 0.697(5) 1 d D U P B 1
H25A H 0.6018 1.1532 0.1176 0.099 Uiso 0.697(5) 1 calc R . P B 1
H25B H 0.6703 1.1096 0.0246 0.099 Uiso 0.697(5) 1 calc R . P B 1
C26D C 0.7482(5) 1.1317(5) 0.0995(5) 0.0891(18) Uani 1 1 d D U . . .
H26A H 0.7558 1.1943 0.0691 0.134 Uiso 0.697(5) 1 calc R . P B 1
H26B H 0.7392 1.1310 0.1644 0.134 Uiso 0.697(5) 1 calc R . P B 1
H26C H 0.8081 1.0872 0.0708 0.134 Uiso 0.697(5) 1 calc R . P B 1
H26D H 0.7569 1.1808 0.1294 0.134 Uiso 0.303(5) 1 calc R . P B 2
H26E H 0.8085 1.0838 0.0862 0.134 Uiso 0.303(5) 1 calc R . P B 2
H26F H 0.7365 1.1585 0.0423 0.134 Uiso 0.303(5) 1 calc R . P B 2
C27D C 0.2205(6) 0.6271(5) 0.1881(7) 0.057(2) Uani 0.697(5) 1 d D U P B 1
H27A H 0.2313 0.6348 0.1217 0.069 Uiso 0.697(5) 1 calc R . P B 1
H27B H 0.1647 0.6765 0.2165 0.069 Uiso 0.697(5) 1 calc R . P B 1
C28D C 0.1885(9) 0.5327(9) 0.2272(8) 0.071(4) Uani 0.697(5) 1 d D U P B 1
H28A H 0.2439 0.4819 0.2016 0.086 Uiso 0.697(5) 1 calc R . P B 1
H28B H 0.1714 0.5256 0.2945 0.086 Uiso 0.697(5) 1 calc R . P B 1
C29D C 0.0985(7) 0.5269(6) 0.2028(9) 0.082(3) Uani 0.697(5) 1 d D U P B 1
H29A H 0.1181 0.5264 0.1357 0.099 Uiso 0.697(5) 1 calc R . P B 1
H29B H 0.0465 0.5824 0.2214 0.099 Uiso 0.697(5) 1 calc R . P B 1
C30D C 0.0565(7) 0.4390(6) 0.2507(7) 0.088(3) Uani 0.697(5) 1 d D U P B 1
H30A H 0.0331 0.4400 0.3180 0.106 Uiso 0.697(5) 1 calc R . P B 1
H30B H 0.1080 0.3828 0.2336 0.106 Uiso 0.697(5) 1 calc R . P B 1
C31D C -0.0330(10) 0.4393(12) 0.2173(11) 0.136(5) Uani 0.697(5) 1 d D U P B 1
H31A H -0.0849 0.4109 0.2678 0.163 Uiso 0.697(5) 1 calc R . P B 1
H31B H -0.0625 0.5046 0.2037 0.163 Uiso 0.697(5) 1 calc R . P B 1
C32D C -0.0058(10) 0.3897(12) 0.1363(9) 0.131(4) Uani 0.697(5) 1 d D U P B 1
H32A H 0.0431 0.3325 0.1409 0.157 Uiso 0.697(5) 1 calc R . P B 1
H32B H 0.0266 0.4294 0.0813 0.157 Uiso 0.697(5) 1 calc R . P B 1
C33D C -0.0967(11) 0.3630(11) 0.1252(10) 0.146(5) Uani 0.697(5) 1 d D U P B 1
H33A H -0.1291 0.3220 0.1791 0.175 Uiso 0.697(5) 1 calc R . P B 1
H33B H -0.1460 0.4195 0.1197 0.175 Uiso 0.697(5) 1 calc R . P B 1
C34D C -0.0592(15) 0.3121(16) 0.0384(13) 0.185(9) Uani 0.697(5) 1 d D U P B 1
H34A H -0.0052 0.3403 -0.0081 0.278 Uiso 0.697(5) 1 calc GR . P B 1
H34B H -0.1141 0.3171 0.0150 0.278 Uiso 0.697(5) 1 calc GR . P B 1
H34C H -0.0343 0.2464 0.0528 0.278 Uiso 0.697(5) 1 calc GR . P B 1
C27E C 0.2224(13) 0.6070(12) 0.2519(14) 0.053(5) Uani 0.303(5) 1 d D U P B 2
H27C H 0.1679 0.6600 0.2736 0.064 Uiso 0.303(5) 1 calc R . P B 2
H27D H 0.2314 0.5676 0.3065 0.064 Uiso 0.303(5) 1 calc R . P B 2
C28E C 0.1905(16) 0.551(2) 0.1988(15) 0.056(6) Uani 0.303(5) 1 d D U P B 2
H28C H 0.2470 0.5006 0.1730 0.067 Uiso 0.303(5) 1 calc R . P B 2
H28D H 0.1766 0.5915 0.1468 0.067 Uiso 0.303(5) 1 calc R . P B 2
C29E C 0.0994(15) 0.5062(17) 0.2534(13) 0.070(5) Uani 0.303(5) 1 d D U P B 2
H29C H 0.0464 0.5515 0.2917 0.085 Uiso 0.303(5) 1 calc R . P B 2
H29D H 0.1171 0.4517 0.2938 0.085 Uiso 0.303(5) 1 calc R . P B 2
C30E C 0.0623(13) 0.4754(13) 0.1820(12) 0.065(4) Uani 0.303(5) 1 d D U P B 2
H30C H 0.0378 0.5304 0.1458 0.078 Uiso 0.303(5) 1 calc R . P B 2
H30D H 0.1171 0.4349 0.1396 0.078 Uiso 0.303(5) 1 calc R . P B 2
C31E C -0.0240(14) 0.4211(16) 0.2398(14) 0.070(5) Uani 0.303(5) 1 d D U P B 2
H31C H -0.0048 0.3789 0.2887 0.084 Uiso 0.303(5) 1 calc R . P B 2
H31D H -0.0848 0.4656 0.2690 0.084 Uiso 0.303(5) 1 calc R . P B 2
C32E C -0.045(2) 0.3656(16) 0.1799(19) 0.116(7) Uani 0.303(5) 1 d D U P B 2
H32C H -0.1024 0.3344 0.2172 0.139 Uiso 0.303(5) 1 calc R . P B 2
H32D H 0.0133 0.3166 0.1568 0.139 Uiso 0.303(5) 1 calc R . P B 2
C33E C -0.069(3) 0.423(2) 0.099(2) 0.140(8) Uani 0.303(5) 1 d D U P B 2
H33C H -0.0075 0.4369 0.0502 0.168 Uiso 0.303(5) 1 calc R . P B 2
H33D H -0.1133 0.4829 0.1181 0.168 Uiso 0.303(5) 1 calc R . P B 2
C34E C -0.123(3) 0.365(3) 0.063(3) 0.155(12) Uani 0.303(5) 1 d D U P B 2
H34D H -0.0735 0.3267 0.0168 0.232 Uiso 0.303(5) 1 calc GR . P B 2
H34E H -0.1694 0.4076 0.0362 0.232 Uiso 0.303(5) 1 calc GR . P B 2
H34F H -0.1603 0.3254 0.1142 0.232 Uiso 0.303(5) 1 calc GR . P B 2
C1S C 0.4729(7) 1.0017(5) 0.4245(6) 0.091(2) Uani 1 1 d . . . . .
H1S H 0.4546 1.0027 0.3722 0.109 Uiso 1 1 calc R . . . .
C2S C 0.5711(7) 0.9787(5) 0.4179(5) 0.088(2) Uani 1 1 d . . . . .
H2S H 0.6209 0.9638 0.3611 0.105 Uiso 1 1 calc R . . . .
C3S C 0.5978(6) 0.9772(5) 0.4951(6) 0.088(2) Uani 1 1 d . . . . .
H3S H 0.6659 0.9613 0.4908 0.105 Uiso 1 1 calc R . . . .
C19E C 0.3385(10) 0.7152(9) 0.2390(7) 0.056(2) Uani 0.303(5) 1 d D U P B 2
H19C H 0.2775 0.7626 0.2590 0.068 Uiso 0.303(5) 1 calc R . P B 2
H19D H 0.3535 0.6857 0.2949 0.068 Uiso 0.303(5) 1 calc R . P B 2
C25E C 0.6621(13) 1.0895(13) 0.1607(10) 0.086(2) Uani 0.303(5) 1 d D U P B 2
H25C H 0.6749 1.0660 0.2187 0.103 Uiso 0.303(5) 1 calc R . P B 2
H25D H 0.6034 1.1401 0.1750 0.103 Uiso 0.303(5) 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
S1 N2 1.629(5) . ?
S1 N3 1.611(4) . ?
N1 C1 1.391(7) . ?
N1 C15 1.411(6) . ?
N1 C18 1.466(6) . ?
N2 C13 1.333(6) . ?
N3 C14 1.349(6) . ?
C1 C2 1.437(6) . ?
C1 C6 1.376(7) . ?
C2 C3 1.377(7) . ?
C2 C17 1.439(7) 2_566 ?
C3 H3 0.9500 . ?
C3 C4 1.408(7) . ?
C4 C5 1.441(6) . ?
C4 C7 1.423(7) . ?
C5 C6 1.407(7) . ?
C5 C10 1.456(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.346(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.426(7) . ?
C9 C10 1.405(7) . ?
C9 C11 1.431(7) . ?
C10 C14 1.440(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.355(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.414(8) . ?
C13 C14 1.451(7) . ?
C15 C16 1.380(7) . ?
C15 C17 1.418(7) 2_566 ?
C16 H16 0.9500 . ?
C16 C17 1.408(6) . ?
C17 C2 1.439(7) 2_566 ?
C17 C15 1.418(7) 2_566 ?
C18 H18 1.0000 . ?
C18 C19 1.448(8) . ?
C18 C27 1.529(9) . ?
C19 H19E 0.9900 . ?
C19 H19F 0.9900 . ?
C19 C20 1.513(9) . ?
C20 H20E 0.9900 . ?
C20 H20F 0.9900 . ?
C20 C21 1.466(10) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.541(12) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.496(12) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.532(12) . ?
C24 H24E 0.9900 . ?
C24 H24F 0.9900 . ?
C24 C25 1.518(13) . ?
C25 H25E 0.9900 . ?
C25 H25F 0.9900 . ?
C25 C26 1.554(13) . ?
C26 H26G 0.9800 . ?
C26 H26H 0.9800 . ?
C26 H26I 0.9800 . ?
C27 H27E 0.9900 . ?
C27 H27F 0.9900 . ?
C27 C28 1.431(9) . ?
C28 H28E 0.9900 . ?
C28 H28F 0.9900 . ?
C28 C29 1.493(10) . ?
C29 H29G 0.9900 . ?
C29 H29H 0.9900 . ?
C29 H29E 0.9900 . ?
C29 H29F 0.9900 . ?
C29 C30 1.533(12) . ?
C29 C30A 1.529(16) . ?
C30 H30E 0.9900 . ?
C30 H30F 0.9900 . ?
C30 C31 1.476(14) . ?
C31 H31E 0.9900 . ?
C31 H31F 0.9900 . ?
C31 C32 1.552(12) . ?
C30A H30G 0.9900 . ?
C30A H30H 0.9900 . ?
C30A C31A 1.515(18) . ?
C31A H31G 0.9900 . ?
C31A H31H 0.9900 . ?
C31A C32 1.559(16) . ?
C32 H32E 0.9900 . ?
C32 H32F 0.9900 . ?
C32 H32G 0.9900 . ?
C32 H32H 0.9900 . ?
C32 C33 1.426(12) . ?
C33 H33E 0.9900 . ?
C33 H33F 0.9900 . ?
C33 C34 1.492(13) . ?
C34 H34G 0.9800 . ?
C34 H34H 0.9800 . ?
C34 H34I 0.9800 . ?
S1D N2D 1.617(4) . ?
S1D N3D 1.627(4) . ?
N1D C1D 1.399(5) . ?
N1D C15D 1.407(6) . ?
N1D C18D 1.482(6) . ?
N2D C13D 1.344(6) . ?
N3D C14D 1.356(6) . ?
C1D C2D 1.427(7) . ?
C1D C6D 1.389(7) . ?
C2D C3D 1.377(6) . ?
C2D C16D 1.448(6) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.399(7) . ?
C4D C5D 1.431(7) . ?
C4D C7D 1.434(6) . ?
C5D C6D 1.426(6) . ?
C5D C10D 1.451(7) . ?
C6D H6D 0.9500 . ?
C7D H7D 0.9500 . ?
C7D C8D 1.352(7) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.416(7) . ?
C9D C10D 1.416(6) . ?
C9D C11D 1.446(7) . ?
C10D C14D 1.440(7) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.342(7) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.425(7) . ?
C13D C14D 1.446(7) . ?
C15D C16D 1.418(6) . ?
C15D C17D 1.389(6) . ?
C16D C17D 1.394(7) 2_665 ?
C17D C16D 1.394(7) 2_665 ?
C17D H17D 0.9500 . ?
C18D H18D 1.0000 . ?
C18D H18A 1.0000 . ?
C18D C19D 1.485(5) . ?
C18D C27D 1.510(10) . ?
C18D C27E 1.446(17) . ?
C18D C19E 1.477(6) . ?
C19D H19A 0.9900 . ?
C19D H19B 0.9900 . ?
C19D C20D 1.478(5) . ?
C20D H20A 0.9900 . ?
C20D H20B 0.9900 . ?
C20D H20C 0.9900 . ?
C20D H20D 0.9900 . ?
C20D C21D 1.428(9) . ?
C20D C19E 1.473(6) . ?
C21D H21A 0.9900 . ?
C21D H21B 0.9900 . ?
C21D C22D 1.405(10) . ?
C22D H22A 0.9900 . ?
C22D H22B 0.9900 . ?
C22D C23D 1.421(10) . ?
C23D H23A 0.9900 . ?
C23D H23B 0.9900 . ?
C23D C24D 1.410(10) . ?
C24D H24A 0.9900 . ?
C24D H24B 0.9900 . ?
C24D H24C 0.9900 . ?
C24D H24D 0.9900 . ?
C24D C25D 1.477(6) . ?
C24D C25E 1.475(7) . ?
C25D H25A 0.9900 . ?
C25D H25B 0.9900 . ?
C25D C26D 1.480(6) . ?
C26D H26A 0.9800 . ?
C26D H26B 0.9800 . ?
C26D H26C 0.9800 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C26D C25E 1.476(7) . ?
C27D H27A 0.9900 . ?
C27D H27B 0.9900 . ?
C27D C28D 1.533(10) . ?
C28D H28A 0.9900 . ?
C28D H28B 0.9900 . ?
C28D C29D 1.518(11) . ?
C29D H29A 0.9900 . ?
C29D H29B 0.9900 . ?
C29D C30D 1.529(10) . ?
C30D H30A 0.9900 . ?
C30D H30B 0.9900 . ?
C30D C31D 1.573(11) . ?
C31D H31A 0.9900 . ?
C31D H31B 0.9900 . ?
C31D C32D 1.462(12) . ?
C32D H32A 0.9900 . ?
C32D H32B 0.9900 . ?
C32D C33D 1.540(12) . ?
C33D H33A 0.9900 . ?
C33D H33B 0.9900 . ?
C33D C34D 1.533(13) . ?
C34D H34A 0.9800 . ?
C34D H34B 0.9800 . ?
C34D H34C 0.9800 . ?
C27E H27C 0.9900 . ?
C27E H27D 0.9900 . ?
C27E C28E 1.515(13) . ?
C28E H28C 0.9900 . ?
C28E H28D 0.9900 . ?
C28E C29E 1.523(13) . ?
C29E H29C 0.9900 . ?
C29E H29D 0.9900 . ?
C29E C30E 1.574(13) . ?
C30E H30C 0.9900 . ?
C30E H30D 0.9900 . ?
C30E C31E 1.565(14) . ?
C31E H31C 0.9900 . ?
C31E H31D 0.9900 . ?
C31E C32E 1.496(13) . ?
C32E H32C 0.9900 . ?
C32E H32D 0.9900 . ?
C32E C33E 1.517(14) . ?
C33E H33C 0.9900 . ?
C33E H33D 0.9900 . ?
C33E C34E 1.562(15) . ?
C34E H34D 0.9800 . ?
C34E H34E 0.9800 . ?
C34E H34F 0.9800 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.368(11) . ?
C1S C3S 1.346(10) 2_676 ?
C2S H2S 0.9500 . ?
C2S C3S 1.400(10) . ?
C3S C1S 1.346(10) 2_676 ?
C3S H3S 0.9500 . ?
C19E H19C 0.9900 . ?
C19E H19D 0.9900 . ?
C25E H25C 0.9900 . ?
C25E H25D 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
N3 S1 N2 100.6(2) . . ?
C1 N1 C15 108.3(4) . . ?
C1 N1 C18 126.2(4) . . ?
C15 N1 C18 125.4(4) . . ?
C13 N2 S1 106.0(4) . . ?
C14 N3 S1 107.7(3) . . ?
N1 C1 C2 108.9(4) . . ?
C6 C1 N1 129.6(5) . . ?
C6 C1 C2 121.4(5) . . ?
C1 C2 C17 106.6(4) . 2_566 ?
C3 C2 C1 118.9(4) . . ?
C3 C2 C17 134.4(4) . 2_566 ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 C7 121.0(4) . . ?
C7 C4 C5 119.5(4) . . ?
C4 C5 C10 117.7(5) . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 C10 123.0(4) . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C4 C7 H7 119.2 . . ?
C8 C7 C4 121.6(5) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(5) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C11 119.3(5) . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 C11 121.2(5) . . ?
C9 C10 C5 120.2(4) . . ?
C9 C10 C14 116.2(4) . . ?
C14 C10 C5 123.6(5) . . ?
C9 C11 H11 118.2 . . ?
C12 C11 C9 123.5(5) . . ?
C12 C11 H11 118.2 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.7(5) . . ?
C13 C12 H12 121.2 . . ?
N2 C13 C12 124.9(5) . . ?
N2 C13 C14 114.4(5) . . ?
C12 C13 C14 120.6(5) . . ?
N3 C14 C10 127.9(4) . . ?
N3 C14 C13 111.3(4) . . ?
C10 C14 C13 120.8(5) . . ?
N1 C15 C17 108.8(4) . 2_566 ?
C16 C15 N1 128.9(4) . . ?
C16 C15 C17 122.3(4) . 2_566 ?
C15 C16 H16 121.8 . . ?
C15 C16 C17 116.4(5) . . ?
C17 C16 H16 121.8 . . ?
C15 C17 C2 107.3(4) 2_566 2_566 ?
C16 C17 C2 131.4(5) . 2_566 ?
C16 C17 C15 121.3(4) . 2_566 ?
N1 C18 H18 103.3 . . ?
N1 C18 C27 112.9(5) . . ?
C19 C18 N1 114.4(5) . . ?
C19 C18 H18 103.3 . . ?
C19 C18 C27 117.3(5) . . ?
C27 C18 H18 103.3 . . ?
C18 C19 H19E 107.6 . . ?
C18 C19 H19F 107.6 . . ?
C18 C19 C20 119.0(6) . . ?
H19E C19 H19F 107.0 . . ?
C20 C19 H19E 107.6 . . ?
C20 C19 H19F 107.6 . . ?
C19 C20 H20E 108.2 . . ?
C19 C20 H20F 108.2 . . ?
H20E C20 H20F 107.4 . . ?
C21 C20 C19 116.3(6) . . ?
C21 C20 H20E 108.2 . . ?
C21 C20 H20F 108.2 . . ?
C20 C21 H21C 108.3 . . ?
C20 C21 H21D 108.3 . . ?
C20 C21 C22 115.9(8) . . ?
H21C C21 H21D 107.4 . . ?
C22 C21 H21C 108.3 . . ?
C22 C21 H21D 108.3 . . ?
C21 C22 H22C 108.2 . . ?
C21 C22 H22D 108.2 . . ?
H22C C22 H22D 107.4 . . ?
C23 C22 C21 116.2(8) . . ?
C23 C22 H22C 108.2 . . ?
C23 C22 H22D 108.2 . . ?
C22 C23 H23C 108.6 . . ?
C22 C23 H23D 108.6 . . ?
C22 C23 C24 114.6(8) . . ?
H23C C23 H23D 107.6 . . ?
C24 C23 H23C 108.6 . . ?
C24 C23 H23D 108.6 . . ?
C23 C24 H24E 108.3 . . ?
C23 C24 H24F 108.3 . . ?
H24E C24 H24F 107.4 . . ?
C25 C24 C23 116.1(8) . . ?
C25 C24 H24E 108.3 . . ?
C25 C24 H24F 108.3 . . ?
C24 C25 H25E 108.7 . . ?
C24 C25 H25F 108.7 . . ?
C24 C25 C26 114.4(10) . . ?
H25E C25 H25F 107.6 . . ?
C26 C25 H25E 108.7 . . ?
C26 C25 H25F 108.7 . . ?
C25 C26 H26G 109.5 . . ?
C25 C26 H26H 109.5 . . ?
C25 C26 H26I 109.5 . . ?
H26G C26 H26H 109.5 . . ?
H26G C26 H26I 109.5 . . ?
H26H C26 H26I 109.5 . . ?
C18 C27 H27E 106.6 . . ?
C18 C27 H27F 106.6 . . ?
H27E C27 H27F 106.6 . . ?
C28 C27 C18 122.9(6) . . ?
C28 C27 H27E 106.6 . . ?
C28 C27 H27F 106.6 . . ?
C27 C28 H28E 107.5 . . ?
C27 C28 H28F 107.5 . . ?
C27 C28 C29 119.4(6) . . ?
H28E C28 H28F 107.0 . . ?
C29 C28 H28E 107.5 . . ?
C29 C28 H28F 107.5 . . ?
C28 C29 H29G 111.2 . . ?
C28 C29 H29H 111.2 . . ?
C28 C29 H29E 104.6 . . ?
C28 C29 H29F 104.6 . . ?
C28 C29 C30 130.6(9) . . ?
C28 C29 C30A 103.0(10) . . ?
H29G C29 H29H 109.1 . . ?
H29E C29 H29F 105.7 . . ?
C30 C29 H29E 104.6 . . ?
C30 C29 H29F 104.6 . . ?
C30A C29 H29G 111.2 . . ?
C30A C29 H29H 111.2 . . ?
C29 C30 H30E 108.8 . . ?
C29 C30 H30F 108.8 . . ?
H30E C30 H30F 107.7 . . ?
C31 C30 C29 113.7(10) . . ?
C31 C30 H30E 108.8 . . ?
C31 C30 H30F 108.8 . . ?
C30 C31 H31E 108.4 . . ?
C30 C31 H31F 108.4 . . ?
C30 C31 C32 115.4(10) . . ?
H31E C31 H31F 107.5 . . ?
C32 C31 H31E 108.4 . . ?
C32 C31 H31F 108.4 . . ?
C29 C30A H30G 107.5 . . ?
C29 C30A H30H 107.5 . . ?
H30G C30A H30H 107.0 . . ?
C31A C30A C29 119.1(16) . . ?
C31A C30A H30G 107.5 . . ?
C31A C30A H30H 107.5 . . ?
C30A C31A H31G 110.1 . . ?
C30A C31A H31H 110.1 . . ?
C30A C31A C32 108.2(14) . . ?
H31G C31A H31H 108.4 . . ?
C32 C31A H31G 110.1 . . ?
C32 C31A H31H 110.1 . . ?
C31 C32 H32E 107.8 . . ?
C31 C32 H32F 107.8 . . ?
C31A C32 H32G 110.6 . . ?
C31A C32 H32H 110.6 . . ?
H32E C32 H32F 107.1 . . ?
H32G C32 H32H 108.8 . . ?
C33 C32 C31 118.0(10) . . ?
C33 C32 C31A 105.5(14) . . ?
C33 C32 H32E 107.8 . . ?
C33 C32 H32F 107.8 . . ?
C33 C32 H32G 110.6 . . ?
C33 C32 H32H 110.6 . . ?
C32 C33 H33E 108.7 . . ?
C32 C33 H33F 108.7 . . ?
C32 C33 C34 114.3(10) . . ?
H33E C33 H33F 107.6 . . ?
C34 C33 H33E 108.7 . . ?
C34 C33 H33F 108.7 . . ?
C33 C34 H34G 109.5 . . ?
C33 C34 H34H 109.5 . . ?
C33 C34 H34I 109.5 . . ?
H34G C34 H34H 109.5 . . ?
H34G C34 H34I 109.5 . . ?
H34H C34 H34I 109.5 . . ?
N2D S1D N3D 100.8(2) . . ?
C1D N1D C15D 108.5(4) . . ?
C1D N1D C18D 125.3(4) . . ?
C15D N1D C18D 125.2(4) . . ?
C13D N2D S1D 106.4(4) . . ?
C14D N3D S1D 106.8(3) . . ?
N1D C1D C2D 108.5(4) . . ?
C6D C1D N1D 129.8(4) . . ?
C6D C1D C2D 121.6(4) . . ?
C1D C2D C16D 107.3(4) . . ?
C3D C2D C1D 120.0(4) . . ?
C3D C2D C16D 132.6(5) . . ?
C2D C3D H3D 120.1 . . ?
C2D C3D C4D 119.7(5) . . ?
C4D C3D H3D 120.1 . . ?
C3D C4D C5D 120.8(4) . . ?
C3D C4D C7D 119.4(4) . . ?
C5D C4D C7D 119.8(4) . . ?
C4D C5D C10D 118.2(4) . . ?
C6D C5D C4D 119.2(4) . . ?
C6D C5D C10D 122.6(4) . . ?
C1D C6D C5D 118.4(4) . . ?
C1D C6D H6D 120.8 . . ?
C5D C6D H6D 120.8 . . ?
C4D C7D H7D 119.5 . . ?
C8D C7D C4D 121.1(5) . . ?
C8D C7D H7D 119.5 . . ?
C7D C8D H8D 119.5 . . ?
C7D C8D C9D 121.0(5) . . ?
C9D C8D H8D 119.5 . . ?
C8D C9D C11D 118.1(4) . . ?
C10D C9D C8D 120.4(5) . . ?
C10D C9D C11D 121.5(5) . . ?
C9D C10D C5D 119.3(4) . . ?
C9D C10D C14D 115.4(4) . . ?
C14D C10D C5D 125.2(4) . . ?
C9D C11D H11D 118.4 . . ?
C12D C11D C9D 123.2(5) . . ?
C12D C11D H11D 118.4 . . ?
C11D C12D H12D 121.1 . . ?
C11D C12D C13D 117.8(5) . . ?
C13D C12D H12D 121.1 . . ?
N2D C13D C12D 125.2(5) . . ?
N2D C13D C14D 114.0(4) . . ?
C12D C13D C14D 120.8(5) . . ?
N3D C14D C10D 126.8(4) . . ?
N3D C14D C13D 112.0(4) . . ?
C10D C14D C13D 121.3(4) . . ?
N1D C15D C16D 109.1(4) . . ?
C17D C15D N1D 130.2(4) . . ?
C17D C15D C16D 120.7(4) . . ?
C15D C16D C2D 106.6(4) . . ?
C17D C16D C2D 130.9(4) 2_665 . ?
C17D C16D C15D 122.5(4) 2_665 . ?
C15D C17D C16D 116.8(4) . 2_665 ?
C15D C17D H17D 121.6 . . ?
C16D C17D H17D 121.6 2_665 . ?
N1D C18D H18D 104.2 . . ?
N1D C18D H18A 104.4 . . ?
N1D C18D C19D 115.2(5) . . ?
N1D C18D C27D 113.0(5) . . ?
C19D C18D H18D 104.2 . . ?
C19D C18D C27D 114.3(5) . . ?
C27D C18D H18D 104.2 . . ?
C27E C18D N1D 111.7(8) . . ?
C27E C18D H18A 104.4 . . ?
C27E C18D C19E 118.8(8) . . ?
C19E C18D N1D 111.5(7) . . ?
C19E C18D H18A 104.4 . . ?
C18D C19D H19A 107.3 . . ?
C18D C19D H19B 107.3 . . ?
H19A C19D H19B 106.9 . . ?
C20D C19D C18D 120.0(5) . . ?
C20D C19D H19A 107.3 . . ?
C20D C19D H19B 107.3 . . ?
C19D C20D H20A 106.8 . . ?
C19D C20D H20B 106.8 . . ?
H20A C20D H20B 106.6 . . ?
H20C C20D H20D 104.9 . . ?
C21D C20D C19D 122.3(6) . . ?
C21D C20D H20A 106.8 . . ?
C21D C20D H20B 106.8 . . ?
C21D C20D H20C 102.4 . . ?
C21D C20D H20D 102.4 . . ?
C21D C20D C19E 138.8(8) . . ?
C19E C20D H20C 102.4 . . ?
C19E C20D H20D 102.4 . . ?
C20D C21D H21A 105.3 . . ?
C20D C21D H21B 105.3 . . ?
H21A C21D H21B 106.0 . . ?
C22D C21D C20D 128.0(7) . . ?
C22D C21D H21A 105.3 . . ?
C22D C21D H21B 105.3 . . ?
C21D C22D H22A 105.0 . . ?
C21D C22D H22B 105.0 . . ?
C21D C22D C23D 129.2(8) . . ?
H22A C22D H22B 105.8 . . ?
C23D C22D H22A 105.0 . . ?
C23D C22D H22B 105.0 . . ?
C22D C23D H23A 104.9 . . ?
C22D C23D H23B 104.9 . . ?
H23A C23D H23B 105.8 . . ?
C24D C23D C22D 129.7(8) . . ?
C24D C23D H23A 104.9 . . ?
C24D C23D H23B 104.9 . . ?
C23D C24D H24A 105.7 . . ?
C23D C24D H24B 105.7 . . ?
C23D C24D H24C 101.9 . . ?
C23D C24D H24D 101.9 . . ?
C23D C24D C25D 126.6(7) . . ?
C23D C24D C25E 140.4(9) . . ?
H24A C24D H24B 106.1 . . ?
H24C C24D H24D 104.7 . . ?
C25D C24D H24A 105.7 . . ?
C25D C24D H24B 105.7 . . ?
C25E C24D H24C 101.9 . . ?
C25E C24D H24D 101.9 . . ?
C24D C25D H25A 107.4 . . ?
C24D C25D H25B 107.4 . . ?
C24D C25D C26D 119.6(7) . . ?
H25A C25D H25B 106.9 . . ?
C26D C25D H25A 107.4 . . ?
C26D C25D H25B 107.4 . . ?
C25D C26D H26A 109.5 . . ?
C25D C26D H26B 109.5 . . ?
C25D C26D H26C 109.5 . . ?
H26A C26D H26B 109.5 . . ?
H26A C26D H26C 109.5 . . ?
H26B C26D H26C 109.5 . . ?
H26D C26D H26E 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C25E C26D H26D 109.5 . . ?
C25E C26D H26E 109.5 . . ?
C25E C26D H26F 109.5 . . ?
C18D C27D H27A 108.1 . . ?
C18D C27D H27B 108.1 . . ?
C18D C27D C28D 116.6(7) . . ?
H27A C27D H27B 107.3 . . ?
C28D C27D H27A 108.1 . . ?
C28D C27D H27B 108.1 . . ?
C27D C28D H28A 109.8 . . ?
C27D C28D H28B 109.8 . . ?
H28A C28D H28B 108.3 . . ?
C29D C28D C27D 109.2(9) . . ?
C29D C28D H28A 109.8 . . ?
C29D C28D H28B 109.8 . . ?
C28D C29D H29A 109.5 . . ?
C28D C29D H29B 109.5 . . ?
C28D C29D C30D 110.6(8) . . ?
H29A C29D H29B 108.1 . . ?
C30D C29D H29A 109.5 . . ?
C30D C29D H29B 109.5 . . ?
C29D C30D H30A 110.6 . . ?
C29D C30D H30B 110.6 . . ?
C29D C30D C31D 105.7(9) . . ?
H30A C30D H30B 108.7 . . ?
C31D C30D H30A 110.6 . . ?
C31D C30D H30B 110.6 . . ?
C30D C31D H31A 108.7 . . ?
C30D C31D H31B 108.7 . . ?
H31A C31D H31B 107.6 . . ?
C32D C31D C30D 114.3(11) . . ?
C32D C31D H31A 108.7 . . ?
C32D C31D H31B 108.7 . . ?
C31D C32D H32A 109.1 . . ?
C31D C32D H32B 109.1 . . ?
C31D C32D C33D 112.3(10) . . ?
H32A C32D H32B 107.9 . . ?
C33D C32D H32A 109.1 . . ?
C33D C32D H32B 109.1 . . ?
C32D C33D H33A 110.2 . . ?
C32D C33D H33B 110.2 . . ?
H33A C33D H33B 108.5 . . ?
C34D C33D C32D 107.5(11) . . ?
C34D C33D H33A 110.2 . . ?
C34D C33D H33B 110.2 . . ?
C33D C34D H34A 109.5 . . ?
C33D C34D H34B 109.5 . . ?
C33D C34D H34C 109.5 . . ?
H34A C34D H34B 109.5 . . ?
H34A C34D H34C 109.5 . . ?
H34B C34D H34C 109.5 . . ?
C18D C27E H27C 108.5 . . ?
C18D C27E H27D 108.5 . . ?
C18D C27E C28E 114.9(14) . . ?
H27C C27E H27D 107.5 . . ?
C28E C27E H27C 108.5 . . ?
C28E C27E H27D 108.5 . . ?
C27E C28E H28C 108.4 . . ?
C27E C28E H28D 108.4 . . ?
C27E C28E C29E 115.5(14) . . ?
H28C C28E H28D 107.5 . . ?
C29E C28E H28C 108.4 . . ?
C29E C28E H28D 108.4 . . ?
C28E C29E H29C 110.4 . . ?
C28E C29E H29D 110.4 . . ?
C28E C29E C30E 106.8(12) . . ?
H29C C29E H29D 108.6 . . ?
C30E C29E H29C 110.4 . . ?
C30E C29E H29D 110.4 . . ?
C29E C30E H30C 110.6 . . ?
C29E C30E H30D 110.6 . . ?
H30C C30E H30D 108.7 . . ?
C31E C30E C29E 105.6(11) . . ?
C31E C30E H30C 110.6 . . ?
C31E C30E H30D 110.6 . . ?
C30E C31E H31C 109.6 . . ?
C30E C31E H31D 109.6 . . ?
H31C C31E H31D 108.1 . . ?
C32E C31E C30E 110.2(13) . . ?
C32E C31E H31C 109.6 . . ?
C32E C31E H31D 109.6 . . ?
C31E C32E H32C 108.8 . . ?
C31E C32E H32D 108.8 . . ?
C31E C32E C33E 113.8(14) . . ?
H32C C32E H32D 107.7 . . ?
C33E C32E H32C 108.8 . . ?
C33E C32E H32D 108.8 . . ?
C32E C33E H33C 110.2 . . ?
C32E C33E H33D 110.2 . . ?
C32E C33E C34E 107.5(14) . . ?
H33C C33E H33D 108.5 . . ?
C34E C33E H33C 110.2 . . ?
C34E C33E H33D 110.2 . . ?
C33E C34E H34D 109.5 . . ?
C33E C34E H34E 109.5 . . ?
C33E C34E H34F 109.5 . . ?
H34D C34E H34E 109.5 . . ?
H34D C34E H34F 109.5 . . ?
H34E C34E H34F 109.5 . . ?
C2S C1S H1S 119.9 . . ?
C3S C1S H1S 119.9 2_676 . ?
C3S C1S C2S 120.3(8) 2_676 . ?
C1S C2S H2S 120.1 . . ?
C1S C2S C3S 119.7(7) . . ?
C3S C2S H2S 120.1 . . ?
C1S C3S C2S 120.0(8) 2_676 . ?
C1S C3S H3S 120.0 2_676 . ?
C2S C3S H3S 120.0 . . ?
C18D C19E H19C 107.1 . . ?
C18D C19E H19D 107.1 . . ?
C20D C19E C18D 120.9(6) . . ?
C20D C19E H19C 107.1 . . ?
C20D C19E H19D 107.1 . . ?
H19C C19E H19D 106.8 . . ?
C24D C25E C26D 120.1(8) . . ?
C24D C25E H25C 107.3 . . ?
C24D C25E H25D 107.3 . . ?
C26D C25E H25C 107.3 . . ?
C26D C25E H25D 107.3 . . ?
H25C C25E H25D 106.9 . . ?

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 N2 C13 C12 179.4(5) . . . . ?
S1 N2 C13 C14 0.2(6) . . . . ?
S1 N3 C14 C10 179.4(4) . . . . ?
S1 N3 C14 C13 1.0(5) . . . . ?
N1 C1 C2 C3 178.4(5) . . . . ?
N1 C1 C2 C17 -1.0(6) . . . 2_566 ?
N1 C1 C6 C5 179.8(5) . . . . ?
N1 C15 C16 C17 -179.1(5) . . . . ?
N1 C18 C19 C20 -44.5(9) . . . . ?
N1 C18 C27 C28 46.4(9) . . . . ?
N2 S1 N3 C14 -0.9(4) . . . . ?
N2 C13 C14 N3 -0.8(7) . . . . ?
N2 C13 C14 C10 -179.3(5) . . . . ?
N3 S1 N2 C13 0.4(4) . . . . ?
C1 N1 C15 C16 177.5(5) . . . . ?
C1 N1 C15 C17 -1.2(6) . . . 2_566 ?
C1 N1 C18 C19 -66.1(8) . . . . ?
C1 N1 C18 C27 71.6(7) . . . . ?
C1 C2 C3 C4 1.8(8) . . . . ?
C2 C1 C6 C5 0.9(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C2 C3 C4 C7 -179.4(5) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C3 C4 C5 C10 178.4(5) . . . . ?
C3 C4 C7 C8 -179.8(5) . . . . ?
C4 C5 C6 C1 1.2(8) . . . . ?
C4 C5 C10 C9 1.8(7) . . . . ?
C4 C5 C10 C14 -176.5(5) . . . . ?
C4 C7 C8 C9 1.1(8) . . . . ?
C5 C4 C7 C8 0.5(8) . . . . ?
C5 C10 C14 N3 0.8(8) . . . . ?
C5 C10 C14 C13 179.0(5) . . . . ?
C6 C1 C2 C3 -2.4(8) . . . . ?
C6 C1 C2 C17 178.1(5) . . . 2_566 ?
C6 C5 C10 C9 -178.0(5) . . . . ?
C6 C5 C10 C14 3.7(8) . . . . ?
C7 C4 C5 C6 177.8(5) . . . . ?
C7 C4 C5 C10 -1.9(7) . . . . ?
C7 C8 C9 C10 -1.2(8) . . . . ?
C7 C8 C9 C11 178.3(5) . . . . ?
C8 C9 C10 C5 -0.3(7) . . . . ?
C8 C9 C10 C14 178.2(5) . . . . ?
C8 C9 C11 C12 -179.5(5) . . . . ?
C9 C10 C14 N3 -177.6(5) . . . . ?
C9 C10 C14 C13 0.7(7) . . . . ?
C9 C11 C12 C13 2.0(8) . . . . ?
C10 C5 C6 C1 -179.0(5) . . . . ?
C10 C9 C11 C12 0.1(8) . . . . ?
C11 C9 C10 C5 -179.8(5) . . . . ?
C11 C9 C10 C14 -1.4(7) . . . . ?
C11 C12 C13 N2 178.1(5) . . . . ?
C11 C12 C13 C14 -2.7(8) . . . . ?
C12 C13 C14 N3 179.9(5) . . . . ?
C12 C13 C14 C10 1.4(8) . . . . ?
C15 N1 C1 C2 1.3(6) . . . . ?
C15 N1 C1 C6 -177.7(5) . . . . ?
C15 N1 C18 C19 113.3(7) . . . . ?
C15 N1 C18 C27 -109.1(6) . . . . ?
C15 C16 C17 C2 -177.9(5) . . . 2_566 ?
C15 C16 C17 C15 0.7(8) . . . 2_566 ?
C17 C2 C3 C4 -178.9(5) 2_566 . . . ?
C17 C15 C16 C17 -0.7(8) 2_566 . . . ?
C18 N1 C1 C2 -179.2(5) . . . . ?
C18 N1 C1 C6 1.8(9) . . . . ?
C18 N1 C15 C16 -2.0(9) . . . . ?
C18 N1 C15 C17 179.4(5) . . . 2_566 ?
C18 C19 C20 C21 176.1(7) . . . . ?
C18 C27 C28 C29 174.1(6) . . . . ?
C19 C18 C27 C28 -177.2(7) . . . . ?
C19 C20 C21 C22 -66.1(10) . . . . ?
C20 C21 C22 C23 -53.9(12) . . . . ?
C21 C22 C23 C24 179.8(8) . . . . ?
C22 C23 C24 C25 -174.7(8) . . . . ?
C23 C24 C25 C26 178.1(7) . . . . ?
C27 C18 C19 C20 179.7(6) . . . . ?
C27 C28 C29 C30 -176.3(9) . . . . ?
C27 C28 C29 C30A 162.2(11) . . . . ?
C28 C29 C30 C31 -68.9(16) . . . . ?
C28 C29 C30A C31A 169(2) . . . . ?
C29 C30 C31 C32 172.3(11) . . . . ?
C29 C30A C31A C32 173.5(17) . . . . ?
C30 C29 C30A C31A 19.4(17) . . . . ?
C30 C31 C32 C31A 22.4(16) . . . . ?
C30 C31 C32 C33 -59.2(17) . . . . ?
C31 C32 C33 C34 -162.8(10) . . . . ?
C30A C29 C30 C31 -28.4(19) . . . . ?
C30A C31A C32 C31 -27.5(14) . . . . ?
C30A C31A C32 C33 87(2) . . . . ?
C31A C32 C33 C34 154.4(11) . . . . ?
S1D N2D C13D C12D -178.4(5) . . . . ?
S1D N2D C13D C14D -0.1(6) . . . . ?
S1D N3D C14D C10D 179.7(5) . . . . ?
S1D N3D C14D C13D 0.0(5) . . . . ?
N1D C1D C2D C3D -177.4(5) . . . . ?
N1D C1D C2D C16D -0.6(6) . . . . ?
N1D C1D C6D C5D 178.4(5) . . . . ?
N1D C15D C16D C2D 1.3(6) . . . . ?
N1D C15D C16D C17D -179.6(5) . . . 2_665 ?
N1D C15D C17D C16D 179.3(5) . . . 2_665 ?
N1D C18D C19D C20D -49.8(8) . . . . ?
N1D C18D C27D C28D 51.5(11) . . . . ?
N1D C18D C27E C28E -61(2) . . . . ?
N1D C18D C19E C20D 58.2(14) . . . . ?
N2D S1D N3D C14D -0.1(4) . . . . ?
N2D C13D C14D N3D 0.1(7) . . . . ?
N2D C13D C14D C10D -179.6(5) . . . . ?
N3D S1D N2D C13D 0.1(4) . . . . ?
C1D N1D C15D C16D -1.7(6) . . . . ?
C1D N1D C15D C17D 179.5(5) . . . . ?
C1D N1D C18D C19D 120.7(6) . . . . ?
C1D N1D C18D C27D -105.4(6) . . . . ?
C1D N1D C18D C27E -62.3(10) . . . . ?
C1D N1D C18D C19E 73.3(7) . . . . ?
C1D C2D C3D C4D -0.7(8) . . . . ?
C1D C2D C16D C15D -0.4(6) . . . . ?
C1D C2D C16D C17D -179.4(5) . . . 2_665 ?
C2D C1D C6D C5D -2.6(8) . . . . ?
C2D C3D C4D C5D -2.7(8) . . . . ?
C2D C3D C4D C7D 175.6(5) . . . . ?
C3D C2D C16D C15D 175.8(6) . . . . ?
C3D C2D C16D C17D -3.2(10) . . . 2_665 ?
C3D C4D C5D C6D 3.5(8) . . . . ?
C3D C4D C5D C10D -176.9(5) . . . . ?
C3D C4D C7D C8D 178.4(5) . . . . ?
C4D C5D C6D C1D -0.8(8) . . . . ?
C4D C5D C10D C9D -2.4(7) . . . . ?
C4D C5D C10D C14D 176.8(5) . . . . ?
C4D C7D C8D C9D -0.8(9) . . . . ?
C5D C4D C7D C8D -3.3(8) . . . . ?
C5D C10D C14D N3D 3.4(9) . . . . ?
C5D C10D C14D C13D -176.9(5) . . . . ?
C6D C1D C2D C3D 3.4(8) . . . . ?
C6D C1D C2D C16D -179.8(5) . . . . ?
C6D C5D C10D C9D 177.3(5) . . . . ?
C6D C5D C10D C14D -3.6(8) . . . . ?
C7D C4D C5D C6D -174.8(5) . . . . ?
C7D C4D C5D C10D 4.8(8) . . . . ?
C7D C8D C9D C10D 3.3(9) . . . . ?
C7D C8D C9D C11D -175.3(5) . . . . ?
C8D C9D C10D C5D -1.6(8) . . . . ?
C8D C9D C10D C14D 179.1(5) . . . . ?
C8D C9D C11D C12D 179.8(6) . . . . ?
C9D C10D C14D N3D -177.3(5) . . . . ?
C9D C10D C14D C13D 2.3(8) . . . . ?
C9D C11D C12D C13D 0.1(9) . . . . ?
C10D C5D C6D C1D 179.6(5) . . . . ?
C10D C9D C11D C12D 1.2(9) . . . . ?
C11D C9D C10D C5D 177.0(5) . . . . ?
C11D C9D C10D C14D -2.3(8) . . . . ?
C11D C12D C13D N2D 178.1(6) . . . . ?
C11D C12D C13D C14D 0.0(8) . . . . ?
C12D C13D C14D N3D 178.5(5) . . . . ?
C12D C13D C14D C10D -1.2(8) . . . . ?
C15D N1D C1D C2D 1.4(6) . . . . ?
C15D N1D C1D C6D -179.4(5) . . . . ?
C15D N1D C18D C19D -72.6(7) . . . . ?
C15D N1D C18D C27D 61.4(7) . . . . ?
C15D N1D C18D C27E 104.5(10) . . . . ?
C15D N1D C18D C19E -119.9(7) . . . . ?
C16D C2D C3D C4D -176.5(5) . . . . ?
C16D C15D C17D C16D 0.6(8) . . . 2_665 ?
C17D C15D C16D C2D -179.8(5) . . . . ?
C17D C15D C16D C17D -0.7(9) . . . 2_665 ?
C18D N1D C1D C2D 170.0(5) . . . . ?
C18D N1D C1D C6D -10.8(9) . . . . ?
C18D N1D C15D C16D -170.3(5) . . . . ?
C18D N1D C15D C17D 10.8(9) . . . . ?
C18D C19D C20D C21D -174.2(7) . . . . ?
C18D C19D C20D C19E -45.5(8) . . . . ?
C18D C27D C28D C29D -176.5(8) . . . . ?
C18D C27E C28E C29E 175.7(19) . . . . ?
C19D C18D C27D C28D -174.1(8) . . . . ?
C19D C18D C27E C28E 115.1(17) . . . . ?
C19D C18D C19E C20D -46.2(8) . . . . ?
C19D C20D C21D C22D -173.1(8) . . . . ?
C19D C20D C19E C18D 46.3(8) . . . . ?
C20D C21D C22D C23D 174.1(9) . . . . ?
C21D C20D C19E C18D 134.9(11) . . . . ?
C21D C22D C23D C24D -175.8(9) . . . . ?
C22D C23D C24D C25D 171.4(9) . . . . ?
C22D C23D C24D C25E -129.8(16) . . . . ?
C23D C24D C25D C26D 173.9(8) . . . . ?
C23D C24D C25E C26D -141.5(13) . . . . ?
C24D C25D C26D C25E -46.2(11) . . . . ?
C25D C24D C25E C26D -46.6(11) . . . . ?
C25D C26D C25E C24D 46.5(11) . . . . ?
C27D C18D C19D C20D 176.8(7) . . . . ?
C27D C18D C27E C28E 39.0(17) . . . . ?
C27D C18D C19E C20D -123.5(11) . . . . ?
C27D C28D C29D C30D -172.9(9) . . . . ?
C28D C29D C30D C31D -178.0(11) . . . . ?
C29D C30D C31D C32D 91.8(15) . . . . ?
C30D C31D C32D C33D 160.6(12) . . . . ?
C31D C32D C33D C34D 179.7(16) . . . . ?
C27E C18D C19D C20D 133.9(12) . . . . ?
C27E C18D C27D C28D -45.2(13) . . . . ?
C27E C18D C19E C20D -169.7(13) . . . . ?
C27E C28E C29E C30E 165(2) . . . . ?
C28E C29E C30E C31E 174(2) . . . . ?
C29E C30E C31E C32E -163.9(18) . . . . ?
C30E C31E C32E C33E -56(3) . . . . ?
C31E C32E C33E C34E -162(3) . . . . ?
C1S C2S C3S C1S 0.0(13) . . . 2_676 ?
C3S C1S C2S C3S 0.0(13) 2_676 . . . ?
C19E C18D C19D C20D 45.5(8) . . . . ?
C19E C18D C27D C28D -126.7(10) . . . . ?
C19E C18D C27E C28E 166.7(18) . . . . ?
C19E C20D C21D C22D 132.4(11) . . . . ?
C25E C24D C25D C26D 46.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
