# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_perblm_sq
_database_code_depnum_ccdc_archive 'CCDC 1434978'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_nottingham_internal_coll_name   PERBLM
_nottingham_internal_coll_number 15090
_nottingham_internal_coll_client BL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '120.0000, 30.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxbl1
_nottingham_internal_coll_date   18/08/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 26/08/2015
_nottingham_internal_process_user pcxbl1
_nottingham_internal_solution_date 26/8/2015
_nottingham_internal_solution_user pcxbl1
_nottingham_internal_refinement_date 1/9/2015
_nottingham_internal_refinement_user pcxbl1/pczcrp/pczwl
_nottingham_internal_self_archive_date 1/9/2015
_nottingham_internal_self_validation_date 1/9/2015
_nottingham_internal_self_validation_user pczcrp/pczwl
_nottingham_internal_validation_date 30/10/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 30/10/2015
_refine_special_details          
;
Disordered solvent chloroform could not be reasonably modelled to give 
convergence and the data was processed using PLATON SQUEEZE, which gave an estimate 
of 118 e- per cell, corresponding to about two chloroform molecules per 
assymmetric unit. These molecules were included in the formula and calculation of 
derived parameters. 

Three butyl chains, containing atoms 61A to 64A (chain 1), 61B to 64B (chain 2), 
and 51A to 54A (chain 3), are disordered over two positions and their respective 
occupancies were refined competively. Chain 1 and chain 3 converged to ratios of 
0.43:0.57 while chain 2 converged to a ratio of 0.40:0.60. Chemically equivalent 
bonds of the disordered atoms were restrained to be approximately equal to each other 
and to those of the ordered equivalent. Enhanced rigid bond and similarity restraints 
were applied to the thermal parameters of the disordered atoms. 

Antibumping restraints were applied to prevent close intermolecular H-H interactions 
due to poorly located disordered hydrogen atoms.
;
_vrf_CHEMW03_perblm_sq           
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: PLATON SQUEEZE was used, the removed solvents were included in the 
formula and calculation of derived parameters.
;
_vrf_PLAT051_perblm_sq           
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      27.49 %     
RESPONSE: PLATON SQUEEZE was used, the removed solvents were included in the 
formula and calculation of derived parameters.
;
_vrf_PLAT084_perblm_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: This reflects the relative poor quality of the diffraction data.
;
_vrf_PLAT340_perblm_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0113 Ang.  
RESPONSE: This reflects the relative poor quality of the diffraction data.
;
_vrf_RFACR01_perblm_sq           
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: This reflects the relative poor quality of the diffraction data.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.306 0.206 0.247 121 59 'C H Cl3'
2 0.694 0.794 0.753 121 59 'C H Cl3'

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 N4 O2 S4'
_chemical_formula_sum            'C40.50 H40.50 Cl1.50 N4 O2 S4'
_chemical_formula_weight         796.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40N4O2S4
_chemical_oxdiff_usercomment     
'PERBLM, 15090, on micromount in fomblin, for BL/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   12.8268(14)
_cell_length_b                   13.2644(13)
_cell_length_c                   24.5245(7)
_cell_angle_alpha                96.008(5)
_cell_angle_beta                 95.267(6)
_cell_angle_gamma                118.650(11)
_cell_volume                     3593.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7909
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.4990
_cell_measurement_theta_min      3.8720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.808
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.1513
_exptl_crystal_size_mid          0.0405
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1332
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28315
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.166
_diffrn_reflns_theta_min         3.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   74.00  164.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263   15.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega   68.00  173.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263   15.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
  3 omega   97.00  122.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263 -125.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00   91.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -30.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   51.00  134.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -77.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  101.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -94.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   58.00  109.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -94.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  122.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263 -125.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   58.00   90.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -30.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   94.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 11 omega   56.00   84.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -30.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   98.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 13 omega   59.00  114.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.0601   38.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00  134.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 15 omega   32.00   77.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263 -125.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega    3.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.0601 -125.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 17 omega   32.00   82.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -30.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 18 omega  -27.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.0601  -38.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
 19 omega  -50.00  -10.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.0601   38.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 20 omega   20.00  110.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.0601   57.0000 -150.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      0.1030182000
_diffrn_orient_matrix_UB_12      0.0280196000
_diffrn_orient_matrix_UB_13      -0.0339511000
_diffrn_orient_matrix_UB_21      0.0374102000
_diffrn_orient_matrix_UB_22      0.1302517000
_diffrn_orient_matrix_UB_23      0.0116366000
_diffrn_orient_matrix_UB_31      0.0850188000
_diffrn_orient_matrix_UB_32      0.0169487000
_diffrn_orient_matrix_UB_33      0.0530104000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8945
_reflns_number_total             14170
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         14170
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.1488
_refine_ls_restrained_S_all      1.268
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3777
_refine_ls_wR_factor_ref         0.4157
_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
 C64B-C63 \\sim C64-C63B \\sim C64Z-C63Z \\sim C64A-C63A \\sim C54B-C53B \\sim
C54-C53 \\sim C54A-C53A
 with sigma of 0.02
 C53A-C52A \\sim C53-C52 \\sim C53B-C52B \\sim C63A-C62A \\sim C63Z-C62A \\sim
C63-C62B \\sim C63B-C62B
 with sigma of 0.02
 C52-C51A \\sim C52A-C51A \\sim C52B-C51B \\sim C62A-C61A \\sim C62B-C61B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C62B \\sim C63B \\sim C64 \\sim C63 \\sim C64B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C52 \\sim C53 \\sim C54: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C62B, C63B, C64, C63, C64B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51A, C52A, C53A, C54A, C52, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H62G)=Sof(H62H)=Sof(C63)=Sof(H63G)=Sof(H63H)=Sof(C64B)=Sof(H64J)=
 Sof(H64K)=Sof(H64L)=1-FVAR(1)
 Sof(H62E)=Sof(H62F)=Sof(C63B)=Sof(H63E)=Sof(H63F)=Sof(C64)=Sof(H64G)=
 Sof(H64H)=Sof(H64I)=FVAR(1)
 Sof(H62C)=Sof(H62D)=Sof(C63Z)=Sof(H63C)=Sof(H63D)=Sof(C64Z)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=1-FVAR(2)
 Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(C64A)=Sof(H64A)=
 Sof(H64B)=Sof(H64C)=FVAR(2)
 Sof(H51C)=Sof(H51D)=Sof(C52)=Sof(H52C)=Sof(H52D)=Sof(C53)=Sof(H53C)=Sof(H53D)=
 Sof(C54)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(3)
 Sof(H51A)=Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=
 Sof(H53B)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C32A(H32A,H32B), C32B(H32C,H32D), C33A(H33A,H33B), C33B(H33C,H33D), C35A(H35A,
 H35B), C35B(H35C,H35D), C36A(H36A,H36B), C36B(H36C,H36D), C42A(H42A,H42B),
 C42B(H42C,H42D), C43A(H43A,H43B), C43B(H43C,H43D), C45A(H45A,H45B), C45B(H45C,
 H45D), C46A(H46A,H46B), C46B(H46C,H46D), C51A(H51A,H51B), C51A(H51C,H51D),
 C51B(H51E,H51F), C52B(H52E,H52F), C53B(H53E,H53F), C61A(H61A,H61B), C61B(H61C,
 H61D), C62A(H62A,H62B), C62A(H62C,H62D), C62B(H62E,H62F), C62B(H62G,H62H),
 C52A(H52A,H52B), C53A(H53A,H53B), C63A(H63A,H63B), C63B(H63E,H63F), C52(H52C,
 H52D), C53(H53C,H53D), C63(H63G,H63H), C63Z(H63C,H63D)
6.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C5A(H5A), C5B(H5B), C6A(H6A), C6B(H6B), C8A(H8A),
 C8B(H8B), C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B)
6.c Idealised Me refined as rotating group:
 C54B(H54G,H54H,H54I), C54A(H54A,H54B,H54C), C64(H64G,H64H,H64I), C64A(H64A,
 H64B,H64C), C54(H54D,H54E,H54F), C64B(H64J,H64K,H64L), C64Z(H64D,H64E,H64F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S22A S 0.65187(19) 1.0999(2) 0.28345(7) 0.0500(5) Uani 1 1 d . . . . .
S22B S 0.4130(2) 0.85103(18) 0.21801(8) 0.0517(5) Uani 1 1 d . . . . .
S25A S 0.8661(2) 1.0793(2) 0.47346(7) 0.0538(5) Uani 1 1 d . . . . .
S25B S 0.4372(2) 0.6424(2) 0.02688(7) 0.0543(6) Uani 1 1 d . . . . .
S27A S 1.2234(2) 0.52968(18) 0.23068(9) 0.0513(5) Uani 1 1 d . . . . .
S27B S 0.98089(19) 0.27800(19) 0.26684(9) 0.0528(5) Uani 1 1 d . . . . .
S30A S 0.8936(2) 0.4408(2) 0.05843(8) 0.0605(6) Uani 1 1 d . . . . .
S30B S 1.0747(2) 0.6008(3) 0.43994(9) 0.0683(7) Uani 1 1 d . . . . .
O34A O 0.8586(6) 0.9948(7) 0.0322(2) 0.0614(17) Uani 1 1 d . . . . .
O34B O 0.5188(6) 0.6548(7) 0.4676(2) 0.0626(17) Uani 1 1 d . . . . .
O44A O 1.4171(5) 1.0302(6) 0.4410(2) 0.0550(15) Uani 1 1 d . . . . .
O44B O 0.4630(6) 0.0870(5) 0.0605(2) 0.0516(14) Uani 1 1 d . . . . .
N23A N 0.7556(6) 1.0689(6) 0.3744(2) 0.0412(13) Uani 1 1 d . . . . .
N23B N 0.4432(6) 0.7467(5) 0.1266(3) 0.0427(13) Uani 1 1 d . . . . .
N28A N 1.0458(6) 0.4890(5) 0.1514(3) 0.0437(13) Uani 1 1 d . . . . .
N28B N 1.0249(6) 0.4529(6) 0.3466(3) 0.0481(15) Uani 1 1 d . . . . .
N31A N 0.8328(6) 0.9358(5) 0.1405(2) 0.0399(13) Uani 1 1 d . . . . .
N31B N 0.5796(6) 0.6768(6) 0.3597(2) 0.0426(13) Uani 1 1 d . . . . .
N41A N 1.2244(5) 0.8706(6) 0.3552(2) 0.0393(13) Uani 1 1 d . . . . .
N41B N 0.6306(6) 0.2790(5) 0.1441(2) 0.0393(12) Uani 1 1 d . . . . .
C1A C 0.8347(6) 0.9361(6) 0.1985(3) 0.0362(13) Uani 1 1 d . . . . .
C1B C 0.5800(6) 0.6719(6) 0.3020(3) 0.0375(14) Uani 1 1 d . . . . .
C2A C 0.7826(6) 0.9872(6) 0.2282(3) 0.0384(14) Uani 1 1 d . . . . .
H2A H 0.7365 1.0148 0.2088 0.046 Uiso 1 1 calc R . . . .
C2B C 0.5243(7) 0.7211(6) 0.2722(3) 0.0407(15) Uani 1 1 d . . . . .
H2B H 0.4932 0.7638 0.2916 0.049 Uiso 1 1 calc R . . . .
C3A C 0.7945(6) 1.0005(6) 0.2863(3) 0.0344(13) Uani 1 1 d . . . . .
C3B C 0.5131(7) 0.7097(6) 0.2150(3) 0.0401(15) Uani 1 1 d . . . . .
C4A C 0.8899(6) 0.9872(6) 0.3742(3) 0.0368(14) Uani 1 1 d . . . . .
C4B C 0.5250(7) 0.6143(6) 0.1260(3) 0.0395(14) Uani 1 1 d . . . . .
C5A C 0.9666(7) 0.9546(6) 0.4014(2) 0.0381(14) Uani 1 1 d . . . . .
H5A H 0.9828 0.9690 0.4408 0.046 Uiso 1 1 calc R . . . .
C5B C 0.5554(7) 0.5378(7) 0.0988(3) 0.0398(15) Uani 1 1 d . . . . .
H5B H 0.5418 0.5225 0.0593 0.048 Uiso 1 1 calc R . . . .
C6A C 1.0180(6) 0.9028(6) 0.3727(3) 0.0379(14) Uani 1 1 d . . . . .
H6A H 1.0704 0.8830 0.3929 0.046 Uiso 1 1 calc R . . . .
C6B C 0.6047(6) 0.4836(5) 0.1277(2) 0.0345(13) Uani 1 1 d . . . . .
H6B H 0.6210 0.4292 0.1073 0.041 Uiso 1 1 calc R . . . .
C7A C 1.1470(6) 0.8005(6) 0.3060(2) 0.0350(13) Uani 1 1 d . . . . .
C7B C 0.7042(7) 0.3560(6) 0.1926(3) 0.0372(14) Uani 1 1 d . . . . .
C8A C 1.1653(7) 0.7142(6) 0.2785(3) 0.0395(14) Uani 1 1 d . . . . .
H8A H 1.2263 0.7008 0.2953 0.047 Uiso 1 1 calc R . . . .
C8B C 0.7933(7) 0.3379(6) 0.2199(3) 0.0379(14) Uani 1 1 d . . . . .
H8B H 0.8051 0.2769 0.2033 0.045 Uiso 1 1 calc R . . . .
C9A C 1.0992(7) 0.6480(6) 0.2284(3) 0.0378(14) Uani 1 1 d . . . . .
C9B C 0.8655(6) 0.4055(6) 0.2703(3) 0.0382(14) Uani 1 1 d . . . . .
C10A C 0.9535(6) 0.6127(6) 0.1470(3) 0.0395(15) Uani 1 1 d . . . . .
C10B C 0.9046(7) 0.5486(6) 0.3511(3) 0.0414(15) Uani 1 1 d . . . . .
C11A C 0.8805(7) 0.6471(7) 0.1192(3) 0.0436(16) Uani 1 1 d . . . . .
H11A H 0.8426 0.6105 0.0820 0.052 Uiso 1 1 calc R . . . .
C11B C 0.8733(7) 0.6242(6) 0.3786(3) 0.0467(17) Uani 1 1 d . . . . .
H11B H 0.9141 0.6639 0.4151 0.056 Uiso 1 1 calc R . . . .
C12A C 0.8620(7) 0.7314(6) 0.1437(3) 0.0428(15) Uani 1 1 d . . . . .
H12A H 0.8094 0.7505 0.1232 0.051 Uiso 1 1 calc R . . . .
C12B C 0.7870(6) 0.6427(6) 0.3550(3) 0.0433(16) Uani 1 1 d . . . . .
H12B H 0.7686 0.6953 0.3757 0.052 Uiso 1 1 calc R . . . .
C13A C 0.9167(6) 0.7937(6) 0.1987(3) 0.0365(14) Uani 1 1 d . . . . .
C13B C 0.7223(6) 0.5883(6) 0.3013(2) 0.0354(13) Uani 1 1 d . . . . .
C14A C 0.8908(6) 0.8794(6) 0.2251(2) 0.0330(13) Uani 1 1 d . . . . .
C14B C 0.6327(6) 0.6139(6) 0.2742(3) 0.0351(13) Uani 1 1 d . . . . .
C15A C 0.9203(6) 0.9071(6) 0.2851(3) 0.0323(12) Uani 1 1 d . . . . .
C15B C 0.6043(6) 0.5846(6) 0.2151(3) 0.0361(14) Uani 1 1 d . . . . .
C16A C 0.8675(6) 0.9635(6) 0.3154(3) 0.0345(13) Uani 1 1 d . . . . .
C16B C 0.5479(6) 0.6363(6) 0.1852(3) 0.0335(13) Uani 1 1 d . . . . .
C17A C 0.9976(6) 0.8768(6) 0.3142(2) 0.0337(13) Uani 1 1 d . . . . .
C17B C 0.6321(6) 0.5041(6) 0.1852(3) 0.0342(13) Uani 1 1 d . . . . .
C18A C 1.0501(6) 0.8156(6) 0.2834(3) 0.0331(13) Uani 1 1 d . . . . .
C18B C 0.6920(6) 0.4531(6) 0.2160(3) 0.0340(13) Uani 1 1 d . . . . .
C19A C 0.9933(6) 0.7604(6) 0.2278(3) 0.0336(13) Uani 1 1 d . . . . .
C19B C 0.7513(6) 0.5090(6) 0.2709(3) 0.0353(13) Uani 1 1 d . . . . .
C20A C 1.0132(6) 0.6729(6) 0.2008(3) 0.0358(13) Uani 1 1 d . . . . .
C20B C 0.8395(6) 0.4874(6) 0.2974(3) 0.0365(14) Uani 1 1 d . . . . .
C21A C 0.7376(6) 1.0565(6) 0.3161(3) 0.0389(14) Uani 1 1 d . . . . .
C21B C 0.4571(7) 0.7673(6) 0.1854(3) 0.0384(14) Uani 1 1 d . . . . .
C24A C 0.8357(6) 1.0453(7) 0.4046(3) 0.0372(14) Uani 1 1 d . . . . .
C24B C 0.4689(7) 0.6704(6) 0.0957(3) 0.0415(15) Uani 1 1 d . . . . .
C26A C 1.1181(7) 0.5553(6) 0.2015(3) 0.0415(15) Uani 1 1 d . . . . .
C26B C 0.9578(7) 0.3833(7) 0.2961(3) 0.0447(16) Uani 1 1 d . . . . .
C29A C 0.9669(7) 0.5152(7) 0.1213(3) 0.0466(17) Uani 1 1 d . . . . .
C29B C 1.0003(7) 0.5296(7) 0.3764(3) 0.0493(18) Uani 1 1 d . . . . .
C32A C 0.7539(7) 0.9724(7) 0.1120(3) 0.0446(17) Uani 1 1 d . . . . .
H32A H 0.7872 1.0575 0.1227 0.054 Uiso 1 1 calc R . . . .
H32B H 0.6727 0.9319 0.1224 0.054 Uiso 1 1 calc R . . . .
C32B C 0.5458(8) 0.7556(7) 0.3887(3) 0.0460(17) Uani 1 1 d . . . . .
H32C H 0.4582 0.7250 0.3787 0.055 Uiso 1 1 calc R . . . .
H32D H 0.5886 0.8331 0.3775 0.055 Uiso 1 1 calc R . . . .
C33A C 0.7469(9) 0.9411(9) 0.0497(3) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.7108 0.8555 0.0397 0.067 Uiso 1 1 calc R . . . .
H33B H 0.6931 0.9640 0.0297 0.067 Uiso 1 1 calc R . . . .
C33B C 0.5783(9) 0.7666(8) 0.4506(3) 0.055(2) Uani 1 1 d . . . . .
H33C H 0.6665 0.8011 0.4607 0.066 Uiso 1 1 calc R . . . .
H33D H 0.5545 0.8194 0.4704 0.066 Uiso 1 1 calc R . . . .
C35A C 0.9386(9) 0.9613(9) 0.0611(3) 0.056(2) Uani 1 1 d . . . . .
H35A H 1.0188 1.0017 0.0497 0.067 Uiso 1 1 calc R . . . .
H35B H 0.9061 0.8763 0.0508 0.067 Uiso 1 1 calc R . . . .
C35B C 0.5526(9) 0.5774(9) 0.4397(3) 0.054(2) Uani 1 1 d . . . . .
H35C H 0.5115 0.5009 0.4520 0.065 Uiso 1 1 calc R . . . .
H35D H 0.6406 0.6094 0.4495 0.065 Uiso 1 1 calc R . . . .
C36A C 0.9510(7) 0.9930(6) 0.1234(3) 0.0421(15) Uani 1 1 d . . . . .
H36A H 1.0040 0.9682 0.1426 0.051 Uiso 1 1 calc R . . . .
H36B H 0.9881 1.0786 0.1341 0.051 Uiso 1 1 calc R . . . .
C36B C 0.5189(7) 0.5617(7) 0.3775(3) 0.0459(16) Uani 1 1 d . . . . .
H36C H 0.5440 0.5092 0.3585 0.055 Uiso 1 1 calc R . . . .
H36D H 0.4305 0.5261 0.3673 0.055 Uiso 1 1 calc R . . . .
C42A C 1.2857(6) 0.9985(7) 0.3565(3) 0.0405(15) Uani 1 1 d . . . . .
H42A H 1.2281 1.0204 0.3395 0.049 Uiso 1 1 calc R . . . .
H42B H 1.3527 1.0218 0.3348 0.049 Uiso 1 1 calc R . . . .
C42B C 0.5003(7) 0.2222(6) 0.1438(3) 0.0410(15) Uani 1 1 d . . . . .
H42C H 0.4793 0.2799 0.1606 0.049 Uiso 1 1 calc R . . . .
H42D H 0.4765 0.1596 0.1666 0.049 Uiso 1 1 calc R . . . .
C43A C 1.3342(7) 1.0610(8) 0.4161(3) 0.0458(17) Uani 1 1 d . . . . .
H43A H 1.3749 1.1463 0.4169 0.055 Uiso 1 1 calc R . . . .
H43B H 1.2668 1.0398 0.4374 0.055 Uiso 1 1 calc R . . . .
C43B C 0.4326(8) 0.1714(7) 0.0855(3) 0.0461(17) Uani 1 1 d . . . . .
H43C H 0.3449 0.1330 0.0862 0.055 Uiso 1 1 calc R . . . .
H43D H 0.4534 0.2344 0.0631 0.055 Uiso 1 1 calc R . . . .
C45A C 1.3609(8) 0.9065(8) 0.4389(3) 0.052(2) Uani 1 1 d . . . . .
H45A H 1.2941 0.8815 0.4608 0.063 Uiso 1 1 calc R . . . .
H45B H 1.4204 0.8869 0.4561 0.063 Uiso 1 1 calc R . . . .
C45B C 0.5857(8) 0.1406(7) 0.0610(3) 0.0478(18) Uani 1 1 d . . . . .
H45C H 0.6086 0.2025 0.0379 0.057 Uiso 1 1 calc R . . . .
H45D H 0.6059 0.0825 0.0439 0.057 Uiso 1 1 calc R . . . .
C46A C 1.3129(7) 0.8414(7) 0.3806(3) 0.0421(16) Uani 1 1 d . . . . .
H46A H 1.3796 0.8631 0.3588 0.050 Uiso 1 1 calc R . . . .
H46B H 1.2741 0.7565 0.3807 0.050 Uiso 1 1 calc R . . . .
C46B C 0.6597(7) 0.1940(7) 0.1187(3) 0.0449(16) Uani 1 1 d . . . . .
H46C H 0.6417 0.1323 0.1417 0.054 Uiso 1 1 calc R . . . .
H46D H 0.7466 0.2321 0.1161 0.054 Uiso 1 1 calc R . . . .
C51A C 0.6917(8) 1.1178(7) 0.4045(3) 0.0524(17) Uani 1 1 d D U . . .
H51A H 0.6827 1.0902 0.4407 0.063 Uiso 0.430(18) 1 calc R . P A 1
H51B H 0.6098 1.0849 0.3832 0.063 Uiso 0.430(18) 1 calc R . P A 1
H51C H 0.6755 1.0867 0.4396 0.063 Uiso 0.570(18) 1 calc R . P A 2
H51D H 0.6137 1.0955 0.3817 0.063 Uiso 0.570(18) 1 calc R . P A 2
C51B C 0.3906(7) 0.8073(6) 0.0966(3) 0.0429(16) Uani 1 1 d D . . . .
H51E H 0.4228 0.8225 0.0614 0.051 Uiso 1 1 calc R . . . .
H51F H 0.4142 0.8833 0.1195 0.051 Uiso 1 1 calc R . . . .
C52B C 0.2540(7) 0.7344(7) 0.0842(3) 0.0485(17) Uani 1 1 d D . . . .
H52E H 0.2232 0.7111 0.1190 0.058 Uiso 1 1 calc R . . . .
H52F H 0.2310 0.6625 0.0579 0.058 Uiso 1 1 calc R . . . .
C53B C 0.1946(10) 0.7992(9) 0.0593(3) 0.060(2) Uani 1 1 d D . . . .
H53E H 0.2390 0.8389 0.0301 0.072 Uiso 1 1 calc R . . . .
H53F H 0.1111 0.7419 0.0414 0.072 Uiso 1 1 calc R . . . .
C54B C 0.1921(10) 0.8885(9) 0.1021(5) 0.068(2) Uani 1 1 d D . . . .
H54G H 0.1533 0.9273 0.0841 0.102 Uiso 1 1 calc GR . . . .
H54H H 0.2746 0.9465 0.1194 0.102 Uiso 1 1 calc GR . . . .
H54I H 0.1466 0.8495 0.1307 0.102 Uiso 1 1 calc GR . . . .
C61A C 1.0542(8) 0.3854(7) 0.1276(4) 0.055(2) Uani 1 1 d D . . . .
H61A H 0.9747 0.3258 0.1062 0.065 Uiso 1 1 calc R . . . .
H61B H 1.0735 0.3514 0.1584 0.065 Uiso 1 1 calc R . . . .
C61B C 1.1260(8) 0.4400(8) 0.3714(4) 0.055(2) Uani 1 1 d D . . . .
H61C H 1.1892 0.5160 0.3930 0.066 Uiso 1 1 calc R . . . .
H61D H 1.1611 0.4175 0.3413 0.066 Uiso 1 1 calc R . . . .
C62A C 1.1480(9) 0.4134(8) 0.0901(4) 0.062(2) Uani 1 1 d D . . . .
H62A H 1.2289 0.4712 0.1107 0.074 Uiso 0.57(2) 1 calc R . P B 1
H62B H 1.1294 0.4453 0.0582 0.074 Uiso 0.57(2) 1 calc R . P B 1
H62C H 1.2271 0.4617 0.1143 0.074 Uiso 0.43(2) 1 calc R . P B 2
H62D H 1.1382 0.4646 0.0659 0.074 Uiso 0.43(2) 1 calc R . P B 2
C62B C 1.0873(9) 0.3485(9) 0.4094(4) 0.071(3) Uani 1 1 d D U . . .
H62E H 1.0408 0.3653 0.4354 0.086 Uiso 0.597(19) 1 calc R . P C 1
H62F H 1.0318 0.2716 0.3861 0.086 Uiso 0.597(19) 1 calc R . P C 1
H62G H 1.0202 0.2721 0.3900 0.086 Uiso 0.403(19) 1 calc R . P C 2
H62H H 1.0642 0.3738 0.4435 0.086 Uiso 0.403(19) 1 calc R . P C 2
C52A C 0.748(2) 1.2497(13) 0.4158(17) 0.052(3) Uani 0.430(18) 1 d D U P A 1
H52A H 0.7641 1.2818 0.3809 0.063 Uiso 0.430(18) 1 calc R . P A 1
H52B H 0.8243 1.2857 0.4422 0.063 Uiso 0.430(18) 1 calc R . P A 1
C53A C 0.654(2) 1.2725(17) 0.4408(9) 0.052(3) Uani 0.430(18) 1 d D U P A 1
H53A H 0.5749 1.2272 0.4166 0.063 Uiso 0.430(18) 1 calc R . P A 1
H53B H 0.6464 1.2497 0.4780 0.063 Uiso 0.430(18) 1 calc R . P A 1
C54A C 0.6996(19) 1.4019(17) 0.4450(9) 0.057(4) Uani 0.430(18) 1 d D U P A 1
H54A H 0.6768 1.4181 0.4091 0.085 Uiso 0.430(18) 1 calc GR . P A 1
H54B H 0.7875 1.4447 0.4552 0.085 Uiso 0.430(18) 1 calc GR . P A 1
H54C H 0.6638 1.4266 0.4735 0.085 Uiso 0.430(18) 1 calc GR . P A 1
C63A C 1.143(2) 0.2967(13) 0.0700(10) 0.054(6) Uani 0.57(2) 1 d D . P B 1
H63A H 1.1485 0.2596 0.1023 0.064 Uiso 0.57(2) 1 calc R . P B 1
H63B H 1.0653 0.2433 0.0454 0.064 Uiso 0.57(2) 1 calc R . P B 1
C63B C 1.1863(18) 0.338(2) 0.4436(7) 0.073(3) Uani 0.597(19) 1 d D U P C 1
H63E H 1.2521 0.4164 0.4617 0.088 Uiso 0.597(19) 1 calc R . P C 1
H63F H 1.1536 0.2909 0.4729 0.088 Uiso 0.597(19) 1 calc R . P C 1
C64 C 1.2325(17) 0.2802(16) 0.4042(8) 0.075(4) Uani 0.597(19) 1 d D U P C 1
H64G H 1.1648 0.2073 0.3833 0.112 Uiso 0.597(19) 1 calc GR . P C 1
H64H H 1.2892 0.2633 0.4253 0.112 Uiso 0.597(19) 1 calc GR . P C 1
H64I H 1.2735 0.3323 0.3783 0.112 Uiso 0.597(19) 1 calc GR . P C 1
C64A C 1.2460(13) 0.3186(13) 0.0388(6) 0.054(5) Uani 0.57(2) 1 d D . P B 1
H64A H 1.2162 0.2981 -0.0013 0.081 Uiso 0.57(2) 1 calc GR . P B 1
H64B H 1.2810 0.2706 0.0494 0.081 Uiso 0.57(2) 1 calc GR . P B 1
H64C H 1.3076 0.4011 0.0480 0.081 Uiso 0.57(2) 1 calc GR . P B 1
C52 C 0.7706(17) 1.2517(11) 0.4171(13) 0.056(3) Uani 0.570(18) 1 d D U P A 2
H52C H 0.7984 1.2800 0.3826 0.067 Uiso 0.570(18) 1 calc R . P A 2
H52D H 0.8426 1.2728 0.4444 0.067 Uiso 0.570(18) 1 calc R . P A 2
C53 C 0.7042(18) 1.3147(19) 0.4404(7) 0.058(3) Uani 0.570(18) 1 d D U P A 2
H53C H 0.6610 1.2740 0.4697 0.069 Uiso 0.570(18) 1 calc R . P A 2
H53D H 0.7653 1.3951 0.4583 0.069 Uiso 0.570(18) 1 calc R . P A 2
C54 C 0.6151(16) 1.3214(16) 0.3982(6) 0.062(3) Uani 0.570(18) 1 d D U P A 2
H54D H 0.6587 1.3798 0.3753 0.093 Uiso 0.570(18) 1 calc GR . P A 2
H54E H 0.5636 1.3435 0.4175 0.093 Uiso 0.570(18) 1 calc GR . P A 2
H54F H 0.5652 1.2451 0.3744 0.093 Uiso 0.570(18) 1 calc GR . P A 2
C63 C 1.2063(19) 0.346(3) 0.4220(13) 0.075(4) Uani 0.403(19) 1 d D U P C 2
H63G H 1.2309 0.3281 0.3867 0.090 Uiso 0.403(19) 1 calc R . P C 2
H63H H 1.2708 0.4229 0.4419 0.090 Uiso 0.403(19) 1 calc R . P C 2
C63Z C 1.159(4) 0.321(3) 0.0518(9) 0.066(9) Uani 0.43(2) 1 d D . P B 2
H63C H 1.0792 0.2591 0.0321 0.079 Uiso 0.43(2) 1 calc R . P B 2
H63D H 1.2111 0.3567 0.0240 0.079 Uiso 0.43(2) 1 calc R . P B 2
C64B C 1.190(3) 0.253(2) 0.4575(12) 0.079(6) Uani 0.403(19) 1 d D U P C 2
H64J H 1.2521 0.2315 0.4539 0.118 Uiso 0.403(19) 1 calc GR . P C 2
H64K H 1.1101 0.1843 0.4449 0.118 Uiso 0.403(19) 1 calc GR . P C 2
H64L H 1.1960 0.2842 0.4964 0.118 Uiso 0.403(19) 1 calc GR . P C 2
C64Z C 1.216(3) 0.273(3) 0.0902(12) 0.089(10) Uani 0.43(2) 1 d D . P B 2
H64D H 1.2162 0.2058 0.0695 0.134 Uiso 0.43(2) 1 calc GR . P B 2
H64E H 1.1691 0.2481 0.1205 0.134 Uiso 0.43(2) 1 calc GR . P B 2
H64F H 1.2985 0.3331 0.1057 0.134 Uiso 0.43(2) 1 calc GR . 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
S22A C21A 1.651(7) . ?
S22B C21B 1.641(7) . ?
S25A C24A 1.660(6) . ?
S25B C24B 1.659(7) . ?
S27A C26A 1.664(8) . ?
S27B C26B 1.668(9) . ?
S30A C29A 1.662(8) . ?
S30B C29B 1.669(8) . ?
O34A C33A 1.393(12) . ?
O34A C35A 1.456(9) . ?
O34B C33B 1.435(12) . ?
O34B C35B 1.430(10) . ?
O44A C43A 1.423(9) . ?
O44A C45A 1.433(12) . ?
O44B C43B 1.449(9) . ?
O44B C45B 1.380(11) . ?
N23A C21A 1.405(9) . ?
N23A C24A 1.388(9) . ?
N23A C51A 1.469(9) . ?
N23B C21B 1.417(9) . ?
N23B C24B 1.383(9) . ?
N23B C51B 1.481(9) . ?
N28A C26A 1.387(10) . ?
N28A C29A 1.393(11) . ?
N28A C61A 1.492(10) . ?
N28B C26B 1.390(10) . ?
N28B C29B 1.364(12) . ?
N28B C61B 1.473(10) . ?
N31A C1A 1.421(8) . ?
N31A C32A 1.469(9) . ?
N31A C36A 1.459(10) . ?
N31B C1B 1.410(8) . ?
N31B C32B 1.456(9) . ?
N31B C36B 1.479(11) . ?
N41A C7A 1.402(9) . ?
N41A C42A 1.483(10) . ?
N41A C46A 1.473(8) . ?
N41B C7B 1.401(9) . ?
N41B C42B 1.466(10) . ?
N41B C46B 1.449(9) . ?
C1A C2A 1.362(10) . ?
C1A C14A 1.430(10) . ?
C1B C2B 1.386(10) . ?
C1B C14B 1.410(10) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.402(9) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.381(10) . ?
C3A C16A 1.421(9) . ?
C3A C21A 1.457(10) . ?
C3B C16B 1.418(10) . ?
C3B C21B 1.475(10) . ?
C4A C5A 1.396(10) . ?
C4A C16A 1.416(9) . ?
C4A C24A 1.456(9) . ?
C4B C5B 1.383(10) . ?
C4B C16B 1.425(9) . ?
C4B C24B 1.468(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.348(10) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.371(10) . ?
C6A H6A 0.9500 . ?
C6A C17A 1.411(9) . ?
C6B H6B 0.9500 . ?
C6B C17B 1.387(9) . ?
C7A C8A 1.396(10) . ?
C7A C18A 1.423(9) . ?
C7B C8B 1.404(10) . ?
C7B C18B 1.438(10) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.365(10) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.397(10) . ?
C9A C20A 1.430(10) . ?
C9A C26A 1.467(10) . ?
C9B C20B 1.405(10) . ?
C9B C26B 1.457(10) . ?
C10A C11A 1.381(11) . ?
C10A C20A 1.405(10) . ?
C10A C29A 1.470(11) . ?
C10B C11B 1.384(12) . ?
C10B C20B 1.419(10) . ?
C10B C29B 1.464(11) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.344(11) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.340(11) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.424(9) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.403(10) . ?
C13A C14A 1.439(10) . ?
C13A C19A 1.422(10) . ?
C13B C14B 1.469(10) . ?
C13B C19B 1.438(10) . ?
C14A C15A 1.446(8) . ?
C14B C15B 1.428(9) . ?
C15A C16A 1.426(9) . ?
C15A C17A 1.402(9) . ?
C15B C16B 1.419(10) . ?
C15B C17B 1.433(9) . ?
C17A C18A 1.474(9) . ?
C17B C18B 1.454(9) . ?
C18A C19A 1.423(9) . ?
C18B C19B 1.414(9) . ?
C19A C20A 1.416(9) . ?
C19B C20B 1.414(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.523(10) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.510(10) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.515(10) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.512(10) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.514(9) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.504(10) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.497(10) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.517(10) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.520(15) . ?
C51A C52 1.543(14) . ?
C51B H51E 0.9900 . ?
C51B H51F 0.9900 . ?
C51B C52B 1.521(10) . ?
C52B H52E 0.9900 . ?
C52B H52F 0.9900 . ?
C52B C53B 1.531(10) . ?
C53B H53E 0.9900 . ?
C53B H53F 0.9900 . ?
C53B C54B 1.514(11) . ?
C54B H54G 0.9800 . ?
C54B H54H 0.9800 . ?
C54B H54I 0.9800 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.509(11) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.527(11) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C63A 1.542(13) . ?
C62A C63Z 1.535(15) . ?
C62B H62E 0.9900 . ?
C62B H62F 0.9900 . ?
C62B H62G 0.9900 . ?
C62B H62H 0.9900 . ?
C62B C63B 1.527(12) . ?
C62B C63 1.550(15) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.531(15) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.513(16) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.511(15) . ?
C63B H63E 0.9900 . ?
C63B H63F 0.9900 . ?
C63B C64 1.505(16) . ?
C64 H64G 0.9800 . ?
C64 H64H 0.9800 . ?
C64 H64I 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C53 1.556(14) . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 C54 1.513(15) . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C63 H63G 0.9900 . ?
C63 H63H 0.9900 . ?
C63 C64B 1.520(16) . ?
C63Z H63C 0.9900 . ?
C63Z H63D 0.9900 . ?
C63Z C64Z 1.507(17) . ?
C64B H64J 0.9800 . ?
C64B H64K 0.9800 . ?
C64B H64L 0.9800 . ?
C64Z H64D 0.9800 . ?
C64Z H64E 0.9800 . ?
C64Z H64F 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
C33A O34A C35A 109.6(6) . . ?
C35B O34B C33B 110.3(6) . . ?
C43A O44A C45A 110.6(6) . . ?
C45B O44B C43B 109.2(6) . . ?
C21A N23A C51A 117.4(6) . . ?
C24A N23A C21A 123.7(6) . . ?
C24A N23A C51A 118.7(6) . . ?
C21B N23B C51B 116.6(6) . . ?
C24B N23B C21B 125.0(6) . . ?
C24B N23B C51B 118.3(6) . . ?
C26A N28A C29A 123.4(6) . . ?
C26A N28A C61A 118.7(7) . . ?
C29A N28A C61A 117.9(6) . . ?
C26B N28B C61B 118.4(7) . . ?
C29B N28B C26B 124.3(7) . . ?
C29B N28B C61B 117.2(7) . . ?
C1A N31A C32A 117.4(6) . . ?
C1A N31A C36A 115.0(5) . . ?
C36A N31A C32A 109.7(6) . . ?
C1B N31B C32B 118.8(6) . . ?
C1B N31B C36B 114.5(6) . . ?
C32B N31B C36B 110.2(6) . . ?
C7A N41A C42A 116.6(5) . . ?
C7A N41A C46A 119.1(6) . . ?
C46A N41A C42A 108.1(6) . . ?
C7B N41B C42B 116.5(6) . . ?
C7B N41B C46B 119.3(6) . . ?
C46B N41B C42B 108.8(6) . . ?
N31A C1A C14A 118.4(6) . . ?
C2A C1A N31A 121.1(6) . . ?
C2A C1A C14A 120.5(6) . . ?
C2B C1B N31B 119.6(6) . . ?
C2B C1B C14B 119.9(6) . . ?
C14B C1B N31B 120.5(6) . . ?
C1A C2A H2A 118.8 . . ?
C1A C2A C3A 122.4(7) . . ?
C3A C2A H2A 118.8 . . ?
C1B C2B H2B 119.2 . . ?
C3B C2B C1B 121.7(7) . . ?
C3B C2B H2B 119.2 . . ?
C2A C3A C16A 118.7(6) . . ?
C2A C3A C21A 120.3(6) . . ?
C16A C3A C21A 120.9(6) . . ?
C2B C3B C16B 119.6(7) . . ?
C2B C3B C21B 119.6(6) . . ?
C16B C3B C21B 120.6(6) . . ?
C5A C4A C16A 117.6(6) . . ?
C5A C4A C24A 121.8(6) . . ?
C16A C4A C24A 120.6(6) . . ?
C5B C4B C16B 117.9(6) . . ?
C5B C4B C24B 122.0(6) . . ?
C16B C4B C24B 120.1(6) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A C4A 121.2(6) . . ?
C6A C5A H5A 119.4 . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B C4B 121.2(6) . . ?
C6B C5B H5B 119.4 . . ?
C5A C6A H6A 118.4 . . ?
C5A C6A C17A 123.1(6) . . ?
C17A C6A H6A 118.4 . . ?
C5B C6B H6B 118.3 . . ?
C5B C6B C17B 123.4(6) . . ?
C17B C6B H6B 118.3 . . ?
N41A C7A C18A 121.5(6) . . ?
C8A C7A N41A 119.4(6) . . ?
C8A C7A C18A 119.2(6) . . ?
N41B C7B C8B 119.0(6) . . ?
N41B C7B C18B 122.8(6) . . ?
C8B C7B C18B 118.2(6) . . ?
C7A C8A H8A 118.6 . . ?
C9A C8A C7A 122.8(7) . . ?
C9A C8A H8A 118.6 . . ?
C7B C8B H8B 118.5 . . ?
C9B C8B C7B 123.0(6) . . ?
C9B C8B H8B 118.5 . . ?
C8A C9A C20A 119.1(6) . . ?
C8A C9A C26A 121.5(7) . . ?
C20A C9A C26A 119.4(6) . . ?
C8B C9B C20B 118.2(6) . . ?
C8B C9B C26B 120.3(7) . . ?
C20B C9B C26B 121.2(6) . . ?
C11A C10A C20A 117.8(6) . . ?
C11A C10A C29A 121.0(6) . . ?
C20A C10A C29A 121.1(7) . . ?
C11B C10B C20B 118.0(7) . . ?
C11B C10B C29B 121.8(7) . . ?
C20B C10B C29B 120.2(7) . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A C10A 121.2(6) . . ?
C12A C11A H11A 119.4 . . ?
C10B C11B H11B 119.2 . . ?
C12B C11B C10B 121.6(7) . . ?
C12B C11B H11B 119.2 . . ?
C11A C12A H12A 118.0 . . ?
C11A C12A C13A 123.9(7) . . ?
C13A C12A H12A 118.0 . . ?
C11B C12B H12B 118.4 . . ?
C11B C12B C13B 123.2(7) . . ?
C13B C12B H12B 118.4 . . ?
C12A C13A C14A 122.9(6) . . ?
C19A C13A C12A 115.7(6) . . ?
C19A C13A C14A 121.3(6) . . ?
C12B C13B C14B 123.2(6) . . ?
C12B C13B C19B 117.5(6) . . ?
C19B C13B C14B 119.2(6) . . ?
C1A C14A C13A 126.8(6) . . ?
C1A C14A C15A 116.9(6) . . ?
C13A C14A C15A 116.2(6) . . ?
C1B C14B C13B 124.7(6) . . ?
C1B C14B C15B 118.3(6) . . ?
C15B C14B C13B 116.8(6) . . ?
C16A C15A C14A 119.5(6) . . ?
C17A C15A C14A 121.2(6) . . ?
C17A C15A C16A 119.2(6) . . ?
C14B C15B C17B 121.1(6) . . ?
C16B C15B C14B 119.6(6) . . ?
C16B C15B C17B 119.3(6) . . ?
C3A C16A C15A 119.7(6) . . ?
C4A C16A C3A 119.1(6) . . ?
C4A C16A C15A 121.2(6) . . ?
C3B C16B C4B 120.0(6) . . ?
C3B C16B C15B 119.1(6) . . ?
C15B C16B C4B 120.9(6) . . ?
C6A C17A C18A 122.6(6) . . ?
C15A C17A C6A 117.7(6) . . ?
C15A C17A C18A 119.7(5) . . ?
C6B C17B C15B 117.2(6) . . ?
C6B C17B C18B 123.7(6) . . ?
C15B C17B C18B 119.0(6) . . ?
C7A C18A C17A 125.3(6) . . ?
C19A C18A C7A 117.7(6) . . ?
C19A C18A C17A 116.8(6) . . ?
C7B C18B C17B 124.0(6) . . ?
C19B C18B C7B 117.8(6) . . ?
C19B C18B C17B 117.9(6) . . ?
C13A C19A C18A 120.0(6) . . ?
C20A C19A C13A 119.5(6) . . ?
C20A C19A C18A 120.5(6) . . ?
C18B C19B C13B 120.7(6) . . ?
C18B C19B C20B 121.1(6) . . ?
C20B C19B C13B 118.2(6) . . ?
C10A C20A C9A 119.3(6) . . ?
C10A C20A C19A 121.7(7) . . ?
C19A C20A C9A 119.0(6) . . ?
C9B C20B C10B 118.7(7) . . ?
C9B C20B C19B 120.0(6) . . ?
C19B C20B C10B 121.3(7) . . ?
N23A C21A S22A 120.9(5) . . ?
N23A C21A C3A 117.1(6) . . ?
C3A C21A S22A 122.0(5) . . ?
N23B C21B S22B 121.3(6) . . ?
N23B C21B C3B 116.3(6) . . ?
C3B C21B S22B 122.4(5) . . ?
N23A C24A S25A 120.9(5) . . ?
N23A C24A C4A 117.9(6) . . ?
C4A C24A S25A 121.2(5) . . ?
N23B C24B S25B 121.4(6) . . ?
N23B C24B C4B 117.7(6) . . ?
C4B C24B S25B 120.9(5) . . ?
N28A C26A S27A 120.7(5) . . ?
N28A C26A C9A 118.7(7) . . ?
C9A C26A S27A 120.6(6) . . ?
N28B C26B S27B 121.3(6) . . ?
N28B C26B C9B 117.1(7) . . ?
C9B C26B S27B 121.6(6) . . ?
N28A C29A S30A 121.1(6) . . ?
N28A C29A C10A 117.3(6) . . ?
C10A C29A S30A 121.5(6) . . ?
N28B C29B S30B 122.3(6) . . ?
N28B C29B C10B 118.0(7) . . ?
C10B C29B S30B 119.7(7) . . ?
N31A C32A H32A 110.2 . . ?
N31A C32A H32B 110.2 . . ?
N31A C32A C33A 107.5(6) . . ?
H32A C32A H32B 108.5 . . ?
C33A C32A H32A 110.2 . . ?
C33A C32A H32B 110.2 . . ?
N31B C32B H32C 109.8 . . ?
N31B C32B H32D 109.8 . . ?
N31B C32B C33B 109.4(6) . . ?
H32C C32B H32D 108.2 . . ?
C33B C32B H32C 109.8 . . ?
C33B C32B H32D 109.8 . . ?
O34A C33A C32A 113.3(7) . . ?
O34A C33A H33A 108.9 . . ?
O34A C33A H33B 108.9 . . ?
C32A C33A H33A 108.9 . . ?
C32A C33A H33B 108.9 . . ?
H33A C33A H33B 107.7 . . ?
O34B C33B C32B 110.7(7) . . ?
O34B C33B H33C 109.5 . . ?
O34B C33B H33D 109.5 . . ?
C32B C33B H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
H33C C33B H33D 108.1 . . ?
O34A C35A H35A 109.6 . . ?
O34A C35A H35B 109.6 . . ?
O34A C35A C36A 110.5(6) . . ?
H35A C35A H35B 108.1 . . ?
C36A C35A H35A 109.6 . . ?
C36A C35A H35B 109.6 . . ?
O34B C35B H35C 109.6 . . ?
O34B C35B H35D 109.6 . . ?
O34B C35B C36B 110.4(7) . . ?
H35C C35B H35D 108.1 . . ?
C36B C35B H35C 109.6 . . ?
C36B C35B H35D 109.6 . . ?
N31A C36A C35A 109.9(6) . . ?
N31A C36A H36A 109.7 . . ?
N31A C36A H36B 109.7 . . ?
C35A C36A H36A 109.7 . . ?
C35A C36A H36B 109.7 . . ?
H36A C36A H36B 108.2 . . ?
N31B C36B C35B 109.1(7) . . ?
N31B C36B H36C 109.9 . . ?
N31B C36B H36D 109.9 . . ?
C35B C36B H36C 109.9 . . ?
C35B C36B H36D 109.9 . . ?
H36C C36B H36D 108.3 . . ?
N41A C42A H42A 109.7 . . ?
N41A C42A H42B 109.7 . . ?
N41A C42A C43A 109.7(6) . . ?
H42A C42A H42B 108.2 . . ?
C43A C42A H42A 109.7 . . ?
C43A C42A H42B 109.7 . . ?
N41B C42B H42C 109.5 . . ?
N41B C42B H42D 109.5 . . ?
N41B C42B C43B 110.8(6) . . ?
H42C C42B H42D 108.1 . . ?
C43B C42B H42C 109.5 . . ?
C43B C42B H42D 109.5 . . ?
O44A C43A C42A 110.3(6) . . ?
O44A C43A H43A 109.6 . . ?
O44A C43A H43B 109.6 . . ?
C42A C43A H43A 109.6 . . ?
C42A C43A H43B 109.6 . . ?
H43A C43A H43B 108.1 . . ?
O44B C43B C42B 110.0(6) . . ?
O44B C43B H43C 109.7 . . ?
O44B C43B H43D 109.7 . . ?
C42B C43B H43C 109.7 . . ?
C42B C43B H43D 109.7 . . ?
H43C C43B H43D 108.2 . . ?
O44A C45A H45A 109.2 . . ?
O44A C45A H45B 109.2 . . ?
O44A C45A C46A 112.0(7) . . ?
H45A C45A H45B 107.9 . . ?
C46A C45A H45A 109.2 . . ?
C46A C45A H45B 109.2 . . ?
O44B C45B H45C 108.8 . . ?
O44B C45B H45D 108.8 . . ?
O44B C45B C46B 113.8(6) . . ?
H45C C45B H45D 107.7 . . ?
C46B C45B H45C 108.8 . . ?
C46B C45B H45D 108.8 . . ?
N41A C46A C45A 109.0(6) . . ?
N41A C46A H46A 109.9 . . ?
N41A C46A H46B 109.9 . . ?
C45A C46A H46A 109.9 . . ?
C45A C46A H46B 109.9 . . ?
H46A C46A H46B 108.3 . . ?
N41B C46B C45B 109.2(6) . . ?
N41B C46B H46C 109.8 . . ?
N41B C46B H46D 109.8 . . ?
C45B C46B H46C 109.8 . . ?
C45B C46B H46D 109.8 . . ?
H46C C46B H46D 108.3 . . ?
N23A C51A H51A 107.9 . . ?
N23A C51A H51B 107.9 . . ?
N23A C51A H51C 109.9 . . ?
N23A C51A H51D 109.9 . . ?
N23A C51A C52A 117.5(12) . . ?
N23A C51A C52 108.8(10) . . ?
H51A C51A H51B 107.2 . . ?
H51C C51A H51D 108.3 . . ?
C52A C51A H51A 107.9 . . ?
C52A C51A H51B 107.9 . . ?
C52 C51A H51C 109.9 . . ?
C52 C51A H51D 109.9 . . ?
N23B C51B H51E 109.4 . . ?
N23B C51B H51F 109.4 . . ?
N23B C51B C52B 111.0(6) . . ?
H51E C51B H51F 108.0 . . ?
C52B C51B H51E 109.4 . . ?
C52B C51B H51F 109.4 . . ?
C51B C52B H52E 109.0 . . ?
C51B C52B H52F 109.0 . . ?
C51B C52B C53B 112.9(7) . . ?
H52E C52B H52F 107.8 . . ?
C53B C52B H52E 109.0 . . ?
C53B C52B H52F 109.0 . . ?
C52B C53B H53E 109.0 . . ?
C52B C53B H53F 109.0 . . ?
H53E C53B H53F 107.8 . . ?
C54B C53B C52B 112.9(7) . . ?
C54B C53B H53E 109.0 . . ?
C54B C53B H53F 109.0 . . ?
C53B C54B H54G 109.5 . . ?
C53B C54B H54H 109.5 . . ?
C53B C54B H54I 109.5 . . ?
H54G C54B H54H 109.5 . . ?
H54G C54B H54I 109.5 . . ?
H54H C54B H54I 109.5 . . ?
N28A C61A H61A 108.9 . . ?
N28A C61A H61B 108.9 . . ?
N28A C61A C62A 113.4(7) . . ?
H61A C61A H61B 107.7 . . ?
C62A C61A H61A 108.9 . . ?
C62A C61A H61B 108.9 . . ?
N28B C61B H61C 109.1 . . ?
N28B C61B H61D 109.1 . . ?
N28B C61B C62B 112.3(7) . . ?
H61C C61B H61D 107.9 . . ?
C62B C61B H61C 109.1 . . ?
C62B C61B H61D 109.1 . . ?
C61A C62A H62A 110.6 . . ?
C61A C62A H62B 110.6 . . ?
C61A C62A H62C 106.3 . . ?
C61A C62A H62D 106.3 . . ?
C61A C62A C63A 105.5(9) . . ?
C61A C62A C63Z 124.1(16) . . ?
H62A C62A H62B 108.8 . . ?
H62C C62A H62D 106.4 . . ?
C63A C62A H62A 110.6 . . ?
C63A C62A H62B 110.6 . . ?
C63Z C62A H62C 106.3 . . ?
C63Z C62A H62D 106.3 . . ?
C61B C62B H62E 107.9 . . ?
C61B C62B H62F 107.9 . . ?
C61B C62B H62G 111.9 . . ?
C61B C62B H62H 111.9 . . ?
C61B C62B C63 99.3(11) . . ?
H62E C62B H62F 107.2 . . ?
H62G C62B H62H 109.6 . . ?
C63B C62B C61B 117.4(12) . . ?
C63B C62B H62E 107.9 . . ?
C63B C62B H62F 107.9 . . ?
C63 C62B H62G 111.9 . . ?
C63 C62B H62H 111.9 . . ?
C51A C52A H52A 110.7 . . ?
C51A C52A H52B 110.7 . . ?
C51A C52A C53A 105.1(15) . . ?
H52A C52A H52B 108.8 . . ?
C53A C52A H52A 110.7 . . ?
C53A C52A H52B 110.7 . . ?
C52A C53A H53A 110.4 . . ?
C52A C53A H53B 110.4 . . ?
H53A C53A H53B 108.6 . . ?
C54A C53A C52A 106.4(15) . . ?
C54A C53A H53A 110.4 . . ?
C54A C53A H53B 110.4 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C62A C63A H63A 109.8 . . ?
C62A C63A H63B 109.8 . . ?
H63A C63A H63B 108.2 . . ?
C64A C63A C62A 109.5(11) . . ?
C64A C63A H63A 109.8 . . ?
C64A C63A H63B 109.8 . . ?
C62B C63B H63E 110.3 . . ?
C62B C63B H63F 110.3 . . ?
H63E C63B H63F 108.6 . . ?
C64 C63B C62B 107.1(12) . . ?
C64 C63B H63E 110.3 . . ?
C64 C63B H63F 110.3 . . ?
C63B C64 H64G 109.5 . . ?
C63B C64 H64H 109.5 . . ?
C63B C64 H64I 109.5 . . ?
H64G C64 H64H 109.5 . . ?
H64G C64 H64I 109.5 . . ?
H64H C64 H64I 109.5 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C51A C52 H52C 108.9 . . ?
C51A C52 H52D 108.9 . . ?
C51A C52 C53 113.5(15) . . ?
H52C C52 H52D 107.7 . . ?
C53 C52 H52C 108.9 . . ?
C53 C52 H52D 108.9 . . ?
C52 C53 H53C 108.4 . . ?
C52 C53 H53D 108.4 . . ?
H53C C53 H53D 107.5 . . ?
C54 C53 C52 115.5(15) . . ?
C54 C53 H53C 108.4 . . ?
C54 C53 H53D 108.4 . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C62B C63 H63G 109.6 . . ?
C62B C63 H63H 109.6 . . ?
H63G C63 H63H 108.1 . . ?
C64B C63 C62B 110.1(18) . . ?
C64B C63 H63G 109.6 . . ?
C64B C63 H63H 109.6 . . ?
C62A C63Z H63C 110.8 . . ?
C62A C63Z H63D 110.8 . . ?
H63C C63Z H63D 108.9 . . ?
C64Z C63Z C62A 104.5(17) . . ?
C64Z C63Z H63C 110.8 . . ?
C64Z C63Z H63D 110.8 . . ?
C63 C64B H64J 109.5 . . ?
C63 C64B H64K 109.5 . . ?
C63 C64B H64L 109.5 . . ?
H64J C64B H64K 109.5 . . ?
H64J C64B H64L 109.5 . . ?
H64K C64B H64L 109.5 . . ?
C63Z C64Z H64D 109.5 . . ?
C63Z C64Z H64E 109.5 . . ?
C63Z C64Z H64F 109.5 . . ?
H64D C64Z H64E 109.5 . . ?
H64D C64Z H64F 109.5 . . ?
H64E C64Z H64F 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
O34A C35A C36A N31A 58.0(9) . . . . ?
O34B C35B C36B N31B 58.5(9) . . . . ?
O44A C45A C46A N41A -59.0(9) . . . . ?
O44B C45B C46B N41B -58.4(9) . . . . ?
N23A C51A C52A C53A 173.2(15) . . . . ?
N23A C51A C52 C53 170.6(15) . . . . ?
N23B C51B C52B C53B 173.3(6) . . . . ?
N28A C61A C62A C63A 179.9(13) . . . . ?
N28A C61A C62A C63Z -168.0(15) . . . . ?
N28B C61B C62B C63B -172.0(11) . . . . ?
N28B C61B C62B C63 173.4(15) . . . . ?
N31A C1A C2A C3A -172.7(6) . . . . ?
N31A C1A C14A C13A -18.9(10) . . . . ?
N31A C1A C14A C15A 163.8(6) . . . . ?
N31A C32A C33A O34A -59.5(9) . . . . ?
N31B C1B C2B C3B -174.2(7) . . . . ?
N31B C1B C14B C13B -20.8(11) . . . . ?
N31B C1B C14B C15B 163.9(6) . . . . ?
N31B C32B C33B O34B -58.5(9) . . . . ?
N41A C7A C8A C9A -175.3(6) . . . . ?
N41A C7A C18A C17A -18.7(10) . . . . ?
N41A C7A C18A C19A 166.0(6) . . . . ?
N41A C42A C43A O44A 59.4(8) . . . . ?
N41B C7B C8B C9B -175.7(6) . . . . ?
N41B C7B C18B C17B -19.9(10) . . . . ?
N41B C7B C18B C19B 166.1(6) . . . . ?
N41B C42B C43B O44B 59.0(8) . . . . ?
C1A N31A C32A C33A -168.4(7) . . . . ?
C1A N31A C36A C35A 165.8(6) . . . . ?
C1A C2A C3A C16A 2.5(11) . . . . ?
C1A C2A C3A C21A 179.6(7) . . . . ?
C1A C14A C15A C16A 15.6(9) . . . . ?
C1A C14A C15A C17A -166.1(6) . . . . ?
C1B N31B C32B C33B -167.3(7) . . . . ?
C1B N31B C36B C35B 165.2(6) . . . . ?
C1B C2B C3B C16B 6.5(11) . . . . ?
C1B C2B C3B C21B -177.8(7) . . . . ?
C1B C14B C15B C16B 14.2(10) . . . . ?
C1B C14B C15B C17B -166.0(6) . . . . ?
C2A C1A C14A C13A 159.9(7) . . . . ?
C2A C1A C14A C15A -17.4(10) . . . . ?
C2A C3A C16A C4A 173.6(6) . . . . ?
C2A C3A C16A C15A -4.1(10) . . . . ?
C2A C3A C21A S22A 3.3(10) . . . . ?
C2A C3A C21A N23A -178.7(6) . . . . ?
C2B C1B C14B C13B 161.5(7) . . . . ?
C2B C1B C14B C15B -13.8(10) . . . . ?
C2B C3B C16B C4B 173.4(7) . . . . ?
C2B C3B C16B C15B -5.9(10) . . . . ?
C2B C3B C21B S22B 3.2(10) . . . . ?
C2B C3B C21B N23B -176.9(7) . . . . ?
C4A C5A C6A C17A -0.8(11) . . . . ?
C4B C5B C6B C17B -2.6(11) . . . . ?
C5A C4A C16A C3A -177.0(6) . . . . ?
C5A C4A C16A C15A 0.7(10) . . . . ?
C5A C4A C24A S25A 1.9(10) . . . . ?
C5A C4A C24A N23A -176.6(7) . . . . ?
C5A C6A C17A C15A 0.2(10) . . . . ?
C5A C6A C17A C18A -177.3(7) . . . . ?
C5B C4B C16B C3B -177.0(7) . . . . ?
C5B C4B C16B C15B 2.4(10) . . . . ?
C5B C4B C24B S25B 0.9(11) . . . . ?
C5B C4B C24B N23B -179.2(7) . . . . ?
C5B C6B C17B C15B 1.3(10) . . . . ?
C5B C6B C17B C18B -175.6(7) . . . . ?
C6A C17A C18A C7A -15.8(11) . . . . ?
C6A C17A C18A C19A 159.5(6) . . . . ?
C6B C17B C18B C7B -15.4(11) . . . . ?
C6B C17B C18B C19B 158.6(6) . . . . ?
C7A N41A C42A C43A 163.0(6) . . . . ?
C7A N41A C46A C45A -165.0(7) . . . . ?
C7A C8A C9A C20A 4.5(11) . . . . ?
C7A C8A C9A C26A -178.0(7) . . . . ?
C7A C18A C19A C13A -165.2(6) . . . . ?
C7A C18A C19A C20A 14.3(10) . . . . ?
C7B N41B C42B C43B 163.3(6) . . . . ?
C7B N41B C46B C45B -167.3(6) . . . . ?
C7B C8B C9B C20B 6.5(10) . . . . ?
C7B C8B C9B C26B -179.1(6) . . . . ?
C7B C18B C19B C13B -166.0(6) . . . . ?
C7B C18B C19B C20B 13.2(10) . . . . ?
C8A C7A C18A C17A 161.4(7) . . . . ?
C8A C7A C18A C19A -13.8(9) . . . . ?
C8A C9A C20A C10A 173.8(7) . . . . ?
C8A C9A C20A C19A -4.1(10) . . . . ?
C8A C9A C26A S27A -1.3(10) . . . . ?
C8A C9A C26A N28A 178.2(7) . . . . ?
C8B C7B C18B C17B 160.5(6) . . . . ?
C8B C7B C18B C19B -13.5(9) . . . . ?
C8B C9B C20B C10B 174.1(6) . . . . ?
C8B C9B C20B C19B -7.0(10) . . . . ?
C8B C9B C26B S27B 0.1(10) . . . . ?
C8B C9B C26B N28B -179.1(6) . . . . ?
C10A C11A C12A C13A 1.6(12) . . . . ?
C10B C11B C12B C13B -0.2(11) . . . . ?
C11A C10A C20A C9A -173.4(6) . . . . ?
C11A C10A C20A C19A 4.4(10) . . . . ?
C11A C10A C29A S30A -0.9(10) . . . . ?
C11A C10A C29A N28A 177.7(7) . . . . ?
C11A C12A C13A C14A -176.7(7) . . . . ?
C11A C12A C13A C19A -0.8(11) . . . . ?
C11B C10B C20B C9B -176.4(6) . . . . ?
C11B C10B C20B C19B 4.6(10) . . . . ?
C11B C10B C29B S30B -0.3(10) . . . . ?
C11B C10B C29B N28B 179.5(7) . . . . ?
C11B C12B C13B C14B -176.2(7) . . . . ?
C11B C12B C13B C19B 0.1(10) . . . . ?
C12A C13A C14A C1A -16.8(11) . . . . ?
C12A C13A C14A C15A 160.5(6) . . . . ?
C12A C13A C19A C18A -178.6(6) . . . . ?
C12A C13A C19A C20A 1.9(9) . . . . ?
C12B C13B C14B C1B -16.1(10) . . . . ?
C12B C13B C14B C15B 159.3(7) . . . . ?
C12B C13B C19B C18B -178.5(6) . . . . ?
C12B C13B C19B C20B 2.3(9) . . . . ?
C13A C14A C15A C16A -162.0(6) . . . . ?
C13A C14A C15A C17A 16.4(9) . . . . ?
C13A C19A C20A C9A 174.1(6) . . . . ?
C13A C19A C20A C10A -3.8(10) . . . . ?
C13B C14B C15B C16B -161.5(6) . . . . ?
C13B C14B C15B C17B 18.3(10) . . . . ?
C13B C19B C20B C9B 176.3(6) . . . . ?
C13B C19B C20B C10B -4.7(9) . . . . ?
C14A C1A C2A C3A 8.5(11) . . . . ?
C14A C13A C19A C18A -2.6(10) . . . . ?
C14A C13A C19A C20A 177.8(6) . . . . ?
C14A C15A C16A C3A -5.2(10) . . . . ?
C14A C15A C16A C4A 177.1(6) . . . . ?
C14A C15A C17A C6A -177.5(6) . . . . ?
C14A C15A C17A C18A 0.0(10) . . . . ?
C14B C1B C2B C3B 3.6(11) . . . . ?
C14B C13B C19B C18B -2.0(9) . . . . ?
C14B C13B C19B C20B 178.8(6) . . . . ?
C14B C15B C16B C3B -4.5(10) . . . . ?
C14B C15B C16B C4B 176.2(6) . . . . ?
C14B C15B C17B C6B -178.0(6) . . . . ?
C14B C15B C17B C18B -1.0(10) . . . . ?
C15A C17A C18A C7A 166.8(6) . . . . ?
C15A C17A C18A C19A -17.9(9) . . . . ?
C15B C17B C18B C7B 167.8(6) . . . . ?
C15B C17B C18B C19B -18.3(9) . . . . ?
C16A C3A C21A S22A -179.7(5) . . . . ?
C16A C3A C21A N23A -1.7(10) . . . . ?
C16A C4A C5A C6A 0.4(11) . . . . ?
C16A C4A C24A S25A -177.1(6) . . . . ?
C16A C4A C24A N23A 4.3(11) . . . . ?
C16A C15A C17A C6A 0.8(9) . . . . ?
C16A C15A C17A C18A 178.3(6) . . . . ?
C16B C3B C21B S22B 178.8(5) . . . . ?
C16B C3B C21B N23B -1.3(10) . . . . ?
C16B C4B C5B C6B 0.7(11) . . . . ?
C16B C4B C24B S25B -177.9(6) . . . . ?
C16B C4B C24B N23B 2.0(11) . . . . ?
C16B C15B C17B C6B 1.8(10) . . . . ?
C16B C15B C17B C18B 178.8(6) . . . . ?
C17A C15A C16A C3A 176.4(6) . . . . ?
C17A C15A C16A C4A -1.3(10) . . . . ?
C17A C18A C19A C13A 19.1(9) . . . . ?
C17A C18A C19A C20A -161.3(6) . . . . ?
C17B C15B C16B C3B 175.7(6) . . . . ?
C17B C15B C16B C4B -3.6(10) . . . . ?
C17B C18B C19B C13B 19.6(9) . . . . ?
C17B C18B C19B C20B -161.2(6) . . . . ?
C18A C7A C8A C9A 4.6(11) . . . . ?
C18A C19A C20A C9A -5.5(10) . . . . ?
C18A C19A C20A C10A 176.7(6) . . . . ?
C18B C7B C8B C9B 3.9(10) . . . . ?
C18B C19B C20B C9B -2.9(10) . . . . ?
C18B C19B C20B C10B 176.0(6) . . . . ?
C19A C13A C14A C1A 167.5(6) . . . . ?
C19A C13A C14A C15A -15.2(9) . . . . ?
C19B C13B C14B C1B 167.7(6) . . . . ?
C19B C13B C14B C15B -17.0(9) . . . . ?
C20A C9A C26A S27A 176.2(5) . . . . ?
C20A C9A C26A N28A -4.3(10) . . . . ?
C20A C10A C11A C12A -3.3(11) . . . . ?
C20A C10A C29A S30A 178.2(6) . . . . ?
C20A C10A C29A N28A -3.2(10) . . . . ?
C20B C9B C26B S27B 174.4(6) . . . . ?
C20B C9B C26B N28B -4.7(10) . . . . ?
C20B C10B C11B C12B -2.1(10) . . . . ?
C20B C10B C29B S30B -179.1(6) . . . . ?
C20B C10B C29B N28B 0.7(10) . . . . ?
C21A N23A C24A S25A 171.5(6) . . . . ?
C21A N23A C24A C4A -10.0(11) . . . . ?
C21A N23A C51A C52A -82.5(19) . . . . ?
C21A N23A C51A C52 -88.7(14) . . . . ?
C21A C3A C16A C4A -3.4(10) . . . . ?
C21A C3A C16A C15A 178.9(6) . . . . ?
C21B N23B C24B S25B 174.0(6) . . . . ?
C21B N23B C24B C4B -5.9(11) . . . . ?
C21B N23B C51B C52B -89.0(8) . . . . ?
C21B C3B C16B C4B -2.2(10) . . . . ?
C21B C3B C16B C15B 178.4(6) . . . . ?
C24A N23A C21A S22A -173.2(6) . . . . ?
C24A N23A C21A C3A 8.7(11) . . . . ?
C24A N23A C51A C52A 93.2(19) . . . . ?
C24A N23A C51A C52 87.0(14) . . . . ?
C24A C4A C5A C6A -178.7(7) . . . . ?
C24A C4A C16A C3A 2.1(11) . . . . ?
C24A C4A C16A C15A 179.8(6) . . . . ?
C24B N23B C21B S22B -174.6(6) . . . . ?
C24B N23B C21B C3B 5.5(11) . . . . ?
C24B N23B C51B C52B 87.6(8) . . . . ?
C24B C4B C5B C6B -178.1(7) . . . . ?
C24B C4B C16B C3B 1.9(10) . . . . ?
C24B C4B C16B C15B -178.8(7) . . . . ?
C26A N28A C29A S30A 173.4(6) . . . . ?
C26A N28A C29A C10A -5.3(11) . . . . ?
C26A N28A C61A C62A -89.4(9) . . . . ?
C26A C9A C20A C10A -3.7(10) . . . . ?
C26A C9A C20A C19A 178.4(6) . . . . ?
C26B N28B C29B S30B 173.4(6) . . . . ?
C26B N28B C29B C10B -6.4(11) . . . . ?
C26B N28B C61B C62B -89.8(10) . . . . ?
C26B C9B C20B C10B -0.4(10) . . . . ?
C26B C9B C20B C19B 178.6(6) . . . . ?
C29A N28A C26A S27A -171.5(6) . . . . ?
C29A N28A C26A C9A 8.9(11) . . . . ?
C29A N28A C61A C62A 89.4(10) . . . . ?
C29A C10A C11A C12A 175.8(7) . . . . ?
C29A C10A C20A C9A 7.5(10) . . . . ?
C29A C10A C20A C19A -174.7(6) . . . . ?
C29B N28B C26B S27B -170.8(6) . . . . ?
C29B N28B C26B C9B 8.4(11) . . . . ?
C29B N28B C61B C62B 87.4(10) . . . . ?
C29B C10B C11B C12B 179.0(7) . . . . ?
C29B C10B C20B C9B 2.4(10) . . . . ?
C29B C10B C20B C19B -176.5(6) . . . . ?
C32A N31A C1A C2A -11.2(10) . . . . ?
C32A N31A C1A C14A 167.6(6) . . . . ?
C32A N31A C36A C35A -59.3(8) . . . . ?
C32B N31B C1B C2B -14.0(11) . . . . ?
C32B N31B C1B C14B 168.3(7) . . . . ?
C32B N31B C36B C35B -57.8(8) . . . . ?
C33A O34A C35A C36A -57.2(10) . . . . ?
C33B O34B C35B C36B -59.7(9) . . . . ?
C35A O34A C33A C32A 59.0(9) . . . . ?
C35B O34B C33B C32B 59.5(9) . . . . ?
C36A N31A C1A C2A 120.1(7) . . . . ?
C36A N31A C1A C14A -61.1(8) . . . . ?
C36A N31A C32A C33A 57.9(8) . . . . ?
C36B N31B C1B C2B 119.1(8) . . . . ?
C36B N31B C1B C14B -58.7(9) . . . . ?
C36B N31B C32B C33B 57.7(9) . . . . ?
C42A N41A C7A C8A 124.5(7) . . . . ?
C42A N41A C7A C18A -55.4(8) . . . . ?
C42A N41A C46A C45A 58.8(8) . . . . ?
C42B N41B C7B C8B 124.5(7) . . . . ?
C42B N41B C7B C18B -55.1(8) . . . . ?
C42B N41B C46B C45B 55.6(8) . . . . ?
C43A O44A C45A C46A 58.3(8) . . . . ?
C43B O44B C45B C46B 58.4(8) . . . . ?
C45A O44A C43A C42A -57.7(8) . . . . ?
C45B O44B C43B C42B -57.9(8) . . . . ?
C46A N41A C7A C8A -8.1(10) . . . . ?
C46A N41A C7A C18A 172.1(6) . . . . ?
C46A N41A C42A C43A -59.6(7) . . . . ?
C46B N41B C7B C8B -9.4(9) . . . . ?
C46B N41B C7B C18B 171.0(6) . . . . ?
C46B N41B C42B C43B -58.2(7) . . . . ?
C51A N23A C21A S22A 2.2(10) . . . . ?
C51A N23A C21A C3A -175.8(7) . . . . ?
C51A N23A C24A S25A -4.0(10) . . . . ?
C51A N23A C24A C4A 174.6(7) . . . . ?
C51A C52A C53A C54A -172(2) . . . . ?
C51A C52 C53 C54 -76(3) . . . . ?
C51B N23B C21B S22B 1.8(9) . . . . ?
C51B N23B C21B C3B -178.1(6) . . . . ?
C51B N23B C24B S25B -2.3(10) . . . . ?
C51B N23B C24B C4B 177.8(7) . . . . ?
C51B C52B C53B C54B -76.2(10) . . . . ?
C61A N28A C26A S27A 7.2(9) . . . . ?
C61A N28A C26A C9A -172.4(6) . . . . ?
C61A N28A C29A S30A -5.3(10) . . . . ?
C61A N28A C29A C10A 176.0(6) . . . . ?
C61A C62A C63A C64A -171.8(15) . . . . ?
C61A C62A C63Z C64Z -76(3) . . . . ?
C61B N28B C26B S27B 6.2(10) . . . . ?
C61B N28B C26B C9B -174.6(6) . . . . ?
C61B N28B C29B S30B -3.7(10) . . . . ?
C61B N28B C29B C10B 176.5(7) . . . . ?
C61B C62B C63B C64 -73.5(19) . . . . ?
C61B C62B C63 C64B -177(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8 3 7 0.0203 -8.0009 3.0037 6.9980 -0.9777 0.1734 -0.2584
8 -3 -7 0.0203 8.0009 -3.0037 -6.9980 0.9777 -0.1734 0.2584
2 -1 15 0.0712 1.9980 -0.9945 15.0007 -0.3313 0.1198 0.9482
-2 1 -15 0.0705 -1.9980 0.9945 -15.0007 0.3313 -0.1198 -0.9482
-1 8 -4 0.0267 -1.0086 7.9991 -3.9962 0.2559 0.9577 -0.1620
1 -8 4 0.0084 1.0086 -7.9991 3.9962 -0.2559 -0.9577 0.1620
-7 6 5 0.0203 -7.0047 6.0031 5.0000 -0.7232 0.5780 -0.2287
-6 8 1 0.0171 -6.0070 8.0016 1.0015 -0.4286 0.8291 -0.3220

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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_perbln
_database_code_depnum_ccdc_archive 'CCDC 1434979'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_nottingham_internal_coll_name   PERBLN
_nottingham_internal_coll_number 15170
_nottingham_internal_coll_client BL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '12.5000, 50.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxbl1
_nottingham_internal_coll_date   21/09/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 22/09/2015
_nottingham_internal_process_user pcxbl1
_nottingham_internal_solution_date 22/09/15
_nottingham_internal_solution_user BL
_nottingham_internal_refinement_date 22/09/15
_nottingham_internal_refinement_user BL
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
The butyl chain, containing atoms C51 to C54, is disordered over two positions and  
its occupancy was refined competively converging to a ration of 0.55:0.45. Chemically 
equivalent bonds of the disordered atoms were restrained to be approximately equal to 
each other and those of the ordered equivalent. Enhanced rigid bond and similarity 
restraints were applied to the thermal parameters of the disordered atoms. 
;
_audit_creation_date             2015-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 N4 O2 S4, C H Cl3'
_chemical_formula_sum            'C41 H41 Cl3 N4 O2 S4'
_chemical_formula_weight         856.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C41H41N4O2S4Cl3
_chemical_oxdiff_usercomment     
'#15170, PERBLM, on micromount in fomblin, for BL/NRC '
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5929(5)
_cell_length_b                   13.3915(8)
_cell_length_c                   15.0416(8)
_cell_angle_alpha                93.393(5)
_cell_angle_beta                 105.711(5)
_cell_angle_gamma                107.519(5)
_cell_volume                     1935.59(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5529
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.9070
_cell_measurement_theta_min      4.2720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.506
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.1219
_exptl_crystal_size_mid          0.1097
_exptl_crystal_size_min          0.0549
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14080
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.263
_diffrn_reflns_theta_min         4.302
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   29.00  112.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       42.8101   38.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  113.00  175.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega   47.00   82.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   85.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00  116.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   89.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00  171.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000    0.0000  -60.0000 130

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   83.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  9 omega   23.00  109.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00  121.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega   27.00   98.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00  101.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   20.00   51.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       42.8101   57.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega  -28.00   65.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       42.8101  -38.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 15 omega  -22.00   73.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       42.8101  -77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega  -96.00  -68.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.8101  125.0000   90.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      -0.0472144000
_diffrn_orient_matrix_UB_12      -0.1189055000
_diffrn_orient_matrix_UB_13      0.0077524000
_diffrn_orient_matrix_UB_21      0.0054836000
_diffrn_orient_matrix_UB_22      0.0272868000
_diffrn_orient_matrix_UB_23      0.1022203000
_diffrn_orient_matrix_UB_31      -0.1528178000
_diffrn_orient_matrix_UB_32      -0.0044651000
_diffrn_orient_matrix_UB_33      -0.0329108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6234
_reflns_number_total             7626
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.024
_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)+(0.0889P)²+1.4749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1664
_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
 C54A-C53A \\sim C54-C53
 with sigma of 0.02
 C53-C52 \\sim C53A-C52
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C52, C53, C53, C54, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C53, C53A, C54, C54A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H52c)=Sof(H52d)=Sof(C53A)=Sof(H53c)=Sof(H53d)=Sof(C54A)=Sof(H54d)=
 Sof(H54e)=Sof(H54f)=1-FVAR(1)
 Sof(H52a)=Sof(H52b)=Sof(C53)=Sof(H53a)=Sof(H53b)=Sof(C54)=Sof(H54a)=Sof(H54b)=
 Sof(H54c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C33(H33a,H33b), C35(H35a,H35b), C36(H36a,H36b), C42(H42a,
 H42b), C43(H43a,H43b), C45(H45a,H45b), C46(H46a,H46b), C51(H51a,H51b),
 C52(H52a,H52b), C52(H52c,H52d), C53(H53a,H53b), C53A(H53c,H53d), C61(H61a,
 H61b), C62(H62a,H62b), C63(H63a,H63b)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12)
5.d Idealised Me refined as rotating group:
 C54(H54a,H54b,H54c), C54A(H54d,H54e,H54f), C64(H64a,H64b,H64c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4040(3) 0.5800(2) 0.7348(2) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.4796(3) 0.6321(2) 0.6772(2) 0.0243(6) Uani 1 1 d . . . . .
H2 H 0.4703 0.6974 0.6604 0.029 Uiso 1 1 calc R . . . .
C3 C 0.5666(3) 0.5918(2) 0.6443(2) 0.0221(6) Uani 1 1 d . . . . .
C4 C 0.6501(3) 0.4443(2) 0.6218(2) 0.0224(6) Uani 1 1 d . . . . .
C5 C 0.6396(3) 0.3399(2) 0.6297(2) 0.0241(6) Uani 1 1 d . . . . .
H5 H 0.6870 0.3069 0.5985 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5612(3) 0.2813(2) 0.6822(2) 0.0227(6) Uani 1 1 d . . . . .
C7 C 0.5086(3) 0.2085(2) 0.8584(2) 0.0239(6) Uani 1 1 d . . . . .
H7 H 0.5570 0.1751 0.8286 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4766(3) 0.1715(2) 0.9353(2) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.5044 0.1143 0.9579 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4037(3) 0.2166(2) 0.9809(2) 0.0227(6) Uani 1 1 d . . . . .
C10 C 0.3146(3) 0.3609(2) 1.0033(2) 0.0220(6) Uani 1 1 d . . . . .
C11 C 0.3033(3) 0.4578(2) 0.9811(2) 0.0243(6) Uani 1 1 d . . . . .
H11 H 0.2697 0.4968 1.0185 0.029 Uiso 1 1 calc R . . . .
C12 C 0.3394(3) 0.4983(2) 0.9065(2) 0.0232(6) Uani 1 1 d . . . . .
H12 H 0.3315 0.5654 0.8947 0.028 Uiso 1 1 calc R . . . .
C13 C 0.3875(3) 0.4448(2) 0.8468(2) 0.0208(6) Uani 1 1 d . . . . .
C14 C 0.4297(3) 0.4885(2) 0.7689(2) 0.0209(6) Uani 1 1 d . . . . .
C15 C 0.5045(3) 0.4384(2) 0.7250(2) 0.0211(6) Uani 1 1 d . . . . .
C16 C 0.5741(3) 0.4918(2) 0.6636(2) 0.0208(6) Uani 1 1 d . . . . .
C17 C 0.5114(3) 0.3359(2) 0.7427(2) 0.0205(5) Uani 1 1 d . . . . .
C18 C 0.4727(3) 0.2943(2) 0.8216(2) 0.0217(6) Uani 1 1 d . . . . .
C19 C 0.4109(3) 0.3490(2) 0.8721(2) 0.0197(5) Uani 1 1 d . . . . .
C20 C 0.3748(3) 0.3078(2) 0.9512(2) 0.0207(6) Uani 1 1 d . . . . .
C21 C 0.6452(3) 0.6497(2) 0.5858(2) 0.0245(6) Uani 1 1 d . . . . .
S22 S 0.64758(9) 0.77116(6) 0.56875(6) 0.03064(19) Uani 1 1 d . . . . .
N23 N 0.7168(3) 0.5984(2) 0.54458(18) 0.0267(5) Uani 1 1 d . . . . .
C24 C 0.7307(3) 0.5018(2) 0.5643(2) 0.0243(6) Uani 1 1 d . . . . .
S25 S 0.83500(8) 0.45319(7) 0.52407(6) 0.03053(19) Uani 1 1 d . . . . .
C26 C 0.3609(3) 0.1709(2) 1.0576(2) 0.0260(6) Uani 1 1 d . . . . .
S27 S 0.38830(9) 0.06001(7) 1.08958(6) 0.0347(2) Uani 1 1 d . . . . .
N28 N 0.2926(3) 0.2218(2) 1.10214(18) 0.0248(5) Uani 1 1 d . . . . .
C29 C 0.2666(3) 0.3144(2) 1.0783(2) 0.0244(6) Uani 1 1 d . . . . .
S30 S 0.17635(8) 0.36655(6) 1.13119(6) 0.02901(19) Uani 1 1 d . . . . .
N31 N 0.3055(3) 0.6195(2) 0.7566(2) 0.0264(5) Uani 1 1 d . . . . .
C32 C 0.3057(4) 0.7248(3) 0.7340(3) 0.0332(7) Uani 1 1 d . . . . .
H32A H 0.2678 0.7211 0.6656 0.040 Uiso 1 1 calc R . . . .
H32B H 0.4017 0.7754 0.7550 0.040 Uiso 1 1 calc R . . . .
C33 C 0.2159(4) 0.7617(3) 0.7836(3) 0.0437(9) Uani 1 1 d . . . . .
H33A H 0.2558 0.7666 0.8520 0.052 Uiso 1 1 calc R . . . .
H33B H 0.2166 0.8333 0.7701 0.052 Uiso 1 1 calc R . . . .
O34 O 0.0785(3) 0.6923(2) 0.7550(2) 0.0441(7) Uani 1 1 d . . . . .
C35 C 0.0754(4) 0.5894(3) 0.7765(3) 0.0356(8) Uani 1 1 d . . . . .
H35A H -0.0219 0.5408 0.7550 0.043 Uiso 1 1 calc R . . . .
H35B H 0.1108 0.5932 0.8450 0.043 Uiso 1 1 calc R . . . .
C36 C 0.1617(3) 0.5457(3) 0.7307(2) 0.0264(6) Uani 1 1 d . . . . .
H36A H 0.1622 0.4766 0.7504 0.032 Uiso 1 1 calc R . . . .
H36B H 0.1201 0.5341 0.6620 0.032 Uiso 1 1 calc R . . . .
N41 N 0.5355(3) 0.1720(2) 0.67586(19) 0.0267(5) Uani 1 1 d . . . . .
C42 C 0.6090(4) 0.1250(3) 0.6245(2) 0.0320(7) Uani 1 1 d . . . . .
H42A H 0.7088 0.1679 0.6441 0.038 Uiso 1 1 calc R . . . .
H42B H 0.5701 0.1237 0.5566 0.038 Uiso 1 1 calc R . . . .
C43 C 0.5919(5) 0.0130(3) 0.6454(3) 0.0429(9) Uani 1 1 d . . . . .
H43A H 0.6402 -0.0195 0.6105 0.051 Uiso 1 1 calc R . . . .
H43B H 0.6360 0.0156 0.7130 0.051 Uiso 1 1 calc R . . . .
O44 O 0.4500(3) -0.0513(2) 0.6206(2) 0.0447(7) Uani 1 1 d . . . . .
C45 C 0.3826(4) -0.0068(3) 0.6731(3) 0.0385(8) Uani 1 1 d . . . . .
H45A H 0.4272 -0.0043 0.7405 0.046 Uiso 1 1 calc R . . . .
H45B H 0.2842 -0.0523 0.6573 0.046 Uiso 1 1 calc R . . . .
C46 C 0.3890(3) 0.1041(2) 0.6536(2) 0.0271(6) Uani 1 1 d . . . . .
H46A H 0.3398 0.1016 0.5870 0.033 Uiso 1 1 calc R . . . .
H46B H 0.3427 0.1339 0.6921 0.033 Uiso 1 1 calc R . . . .
C51 C 0.7832(4) 0.6515(3) 0.4778(2) 0.0369(8) Uani 1 1 d . . . . .
H51A H 0.7264 0.6924 0.4445 0.044 Uiso 1 1 calc R . . . .
H51B H 0.7834 0.5966 0.4308 0.044 Uiso 1 1 calc R . . . .
C52 C 0.9296(5) 0.7249(3) 0.5216(3) 0.0507(11) Uani 1 1 d D U . . .
H52A H 0.9771 0.6858 0.5653 0.061 Uiso 0.453(12) 1 calc R . P A 1
H52B H 0.9230 0.7841 0.5607 0.061 Uiso 0.453(12) 1 calc R . P A 1
H52C H 0.9935 0.6859 0.5477 0.061 Uiso 0.547(12) 1 calc R . P A 2
H52D H 0.9353 0.7796 0.5712 0.061 Uiso 0.547(12) 1 calc R . P A 2
C53 C 1.0296(11) 0.7757(7) 0.4684(7) 0.039(2) Uani 0.453(12) 1 d D U P A 1
H53A H 1.1246 0.8095 0.5119 0.047 Uiso 0.453(12) 1 calc R . P A 1
H53B H 1.0319 0.7217 0.4215 0.047 Uiso 0.453(12) 1 calc R . P A 1
C53A C 0.9605(10) 0.7749(7) 0.4331(6) 0.050(2) Uani 0.547(12) 1 d D U P A 2
H53C H 0.9654 0.7202 0.3881 0.060 Uiso 0.547(12) 1 calc R . P A 2
H53D H 0.8849 0.8015 0.4014 0.060 Uiso 0.547(12) 1 calc R . P A 2
C54 C 0.9766(12) 0.8569(10) 0.4215(10) 0.063(4) Uani 0.453(12) 1 d D U P A 1
H54A H 0.8865 0.8215 0.3743 0.095 Uiso 0.453(12) 1 calc GR . P A 1
H54B H 1.0428 0.8970 0.3913 0.095 Uiso 0.453(12) 1 calc GR . P A 1
H54C H 0.9659 0.9055 0.4681 0.095 Uiso 0.453(12) 1 calc GR . P A 1
C54A C 1.0971(9) 0.8650(8) 0.4655(7) 0.060(3) Uani 0.547(12) 1 d D U P A 2
H54D H 1.1212 0.8923 0.4112 0.090 Uiso 0.547(12) 1 calc GR . P A 2
H54E H 1.1701 0.8393 0.5012 0.090 Uiso 0.547(12) 1 calc GR . P A 2
H54F H 1.0887 0.9218 0.5054 0.090 Uiso 0.547(12) 1 calc GR . P A 2
C61 C 0.2392(3) 0.1726(3) 1.1760(2) 0.0272(6) Uani 1 1 d . . . . .
H61A H 0.2412 0.2288 1.2227 0.033 Uiso 1 1 calc R . . . .
H61B H 0.3005 0.1342 1.2083 0.033 Uiso 1 1 calc R . . . .
C62 C 0.0918(3) 0.0959(3) 1.1360(2) 0.0284(6) Uani 1 1 d . . . . .
H62A H 0.0315 0.1330 1.1003 0.034 Uiso 1 1 calc R . . . .
H62B H 0.0907 0.0370 1.0925 0.034 Uiso 1 1 calc R . . . .
C63 C 0.0352(4) 0.0515(3) 1.2131(3) 0.0401(8) Uani 1 1 d . . . . .
H63A H 0.0362 0.1106 1.2564 0.048 Uiso 1 1 calc R . . . .
H63B H 0.0964 0.0153 1.2492 0.048 Uiso 1 1 calc R . . . .
C64 C -0.1121(4) -0.0263(4) 1.1753(3) 0.0478(10) Uani 1 1 d . . . . .
H64A H -0.1128 -0.0871 1.1353 0.072 Uiso 1 1 calc GR . . . .
H64B H -0.1730 0.0088 1.1389 0.072 Uiso 1 1 calc GR . . . .
H64C H -0.1455 -0.0509 1.2276 0.072 Uiso 1 1 calc GR . . . .
C1A C 0.0504(3) 0.7081(3) 0.1078(3) 0.0369(8) Uani 1 1 d . . . . .
H1A H -0.0367 0.6831 0.0538 0.044 Uiso 1 1 calc R . . . .
Cl2A Cl 0.15616(9) 0.83018(7) 0.09033(8) 0.0481(3) Uani 1 1 d . . . . .
Cl3A Cl 0.00434(11) 0.72640(8) 0.21075(8) 0.0502(3) Uani 1 1 d . . . . .
Cl4A Cl 0.13042(9) 0.61080(7) 0.11322(7) 0.0406(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.412(4) . ?
C1 C14 1.428(4) . ?
C1 N31 1.405(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C3 C16 1.407(4) . ?
C3 C21 1.469(4) . ?
C4 C5 1.383(4) . ?
C4 C16 1.408(4) . ?
C4 C24 1.469(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(4) . ?
C6 C17 1.432(4) . ?
C6 N41 1.398(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(4) . ?
C7 C18 1.412(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(4) . ?
C9 C20 1.415(4) . ?
C9 C26 1.453(4) . ?
C10 C11 1.389(4) . ?
C10 C20 1.415(4) . ?
C10 C29 1.458(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(4) . ?
C13 C14 1.457(4) . ?
C13 C19 1.432(4) . ?
C14 C15 1.437(4) . ?
C15 C16 1.428(4) . ?
C15 C17 1.433(4) . ?
C17 C18 1.447(4) . ?
C18 C19 1.427(4) . ?
C19 C20 1.436(4) . ?
C21 S22 1.655(3) . ?
C21 N23 1.396(4) . ?
N23 C24 1.386(4) . ?
N23 C51 1.474(4) . ?
C24 S25 1.660(3) . ?
C26 S27 1.671(3) . ?
C26 N28 1.393(4) . ?
N28 C29 1.396(4) . ?
N28 C61 1.480(4) . ?
C29 S30 1.668(3) . ?
N31 C32 1.469(4) . ?
N31 C36 1.475(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.527(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 O34 1.402(5) . ?
O34 C35 1.427(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N41 C42 1.470(4) . ?
N41 C46 1.477(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.519(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 O44 1.420(5) . ?
O44 C45 1.412(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.516(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.503(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C53 1.520(9) . ?
C52 C53A 1.593(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.498(11) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.512(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.519(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.517(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.521(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C1A H1A 1.0000 . ?
C1A Cl2A 1.762(4) . ?
C1A Cl3A 1.769(4) . ?
C1A Cl4A 1.750(4) . ?

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
C2 C1 C14 118.9(3) . . ?
N31 C1 C2 119.0(3) . . ?
N31 C1 C14 122.1(3) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C16 119.2(3) . . ?
C2 C3 C21 120.5(3) . . ?
C16 C3 C21 120.2(3) . . ?
C5 C4 C16 119.3(3) . . ?
C5 C4 C24 120.1(3) . . ?
C16 C4 C24 120.5(3) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C17 118.8(3) . . ?
N41 C6 C5 119.6(3) . . ?
N41 C6 C17 121.6(3) . . ?
C8 C7 H7 118.6 . . ?
C8 C7 C18 122.7(3) . . ?
C18 C7 H7 118.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C20 118.3(3) . . ?
C8 C9 C26 120.3(3) . . ?
C20 C9 C26 121.4(3) . . ?
C11 C10 C20 118.4(3) . . ?
C11 C10 C29 121.4(3) . . ?
C20 C10 C29 120.2(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 123.2(3) . . ?
C12 C13 C19 116.9(3) . . ?
C19 C13 C14 119.5(3) . . ?
C1 C14 C13 123.8(3) . . ?
C1 C14 C15 117.8(3) . . ?
C15 C14 C13 118.3(3) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 C17 119.4(3) . . ?
C17 C15 C14 121.0(3) . . ?
C3 C16 C4 119.8(3) . . ?
C3 C16 C15 120.2(3) . . ?
C4 C16 C15 120.0(3) . . ?
C6 C17 C15 117.6(3) . . ?
C6 C17 C18 123.4(3) . . ?
C15 C17 C18 118.9(3) . . ?
C7 C18 C17 122.6(3) . . ?
C7 C18 C19 117.6(3) . . ?
C19 C18 C17 119.4(3) . . ?
C13 C19 C20 119.8(3) . . ?
C18 C19 C13 121.3(3) . . ?
C18 C19 C20 118.8(3) . . ?
C9 C20 C10 118.8(3) . . ?
C9 C20 C19 121.0(3) . . ?
C10 C20 C19 120.1(3) . . ?
C3 C21 S22 121.1(2) . . ?
N23 C21 C3 117.7(3) . . ?
N23 C21 S22 121.2(2) . . ?
C21 N23 C51 117.8(3) . . ?
C24 N23 C21 123.6(3) . . ?
C24 N23 C51 118.5(3) . . ?
C4 C24 S25 121.4(2) . . ?
N23 C24 C4 117.6(3) . . ?
N23 C24 S25 121.0(2) . . ?
C9 C26 S27 121.5(2) . . ?
N28 C26 C9 117.4(3) . . ?
N28 C26 S27 121.1(2) . . ?
C26 N28 C29 123.6(3) . . ?
C26 N28 C61 118.3(3) . . ?
C29 N28 C61 118.0(3) . . ?
C10 C29 S30 121.3(2) . . ?
N28 C29 C10 118.1(3) . . ?
N28 C29 S30 120.5(2) . . ?
C1 N31 C32 117.8(3) . . ?
C1 N31 C36 116.6(2) . . ?
C32 N31 C36 110.1(3) . . ?
N31 C32 H32A 110.0 . . ?
N31 C32 H32B 110.0 . . ?
N31 C32 C33 108.3(3) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
O34 C33 C32 111.7(3) . . ?
O34 C33 H33A 109.3 . . ?
O34 C33 H33B 109.3 . . ?
C33 O34 C35 110.0(3) . . ?
O34 C35 H35A 109.3 . . ?
O34 C35 H35B 109.3 . . ?
O34 C35 C36 111.7(3) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
N31 C36 C35 110.7(3) . . ?
N31 C36 H36A 109.5 . . ?
N31 C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C6 N41 C42 118.1(3) . . ?
C6 N41 C46 116.7(2) . . ?
C42 N41 C46 110.6(3) . . ?
N41 C42 H42A 109.9 . . ?
N41 C42 H42B 109.9 . . ?
N41 C42 C43 108.7(3) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
O44 C43 C42 112.1(3) . . ?
O44 C43 H43A 109.2 . . ?
O44 C43 H43B 109.2 . . ?
C45 O44 C43 109.0(3) . . ?
O44 C45 H45A 109.3 . . ?
O44 C45 H45B 109.3 . . ?
O44 C45 C46 111.4(3) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
N41 C46 C45 109.6(3) . . ?
N41 C46 H46A 109.8 . . ?
N41 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
N23 C51 H51A 108.7 . . ?
N23 C51 H51B 108.7 . . ?
N23 C51 C52 114.4(3) . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C51 C52 H52A 106.0 . . ?
C51 C52 H52B 106.0 . . ?
C51 C52 H52C 111.7 . . ?
C51 C52 H52D 111.7 . . ?
C51 C52 C53 125.3(5) . . ?
C51 C52 C53A 100.4(5) . . ?
H52A C52 H52B 106.3 . . ?
H52C C52 H52D 109.5 . . ?
C53 C52 H52A 106.0 . . ?
C53 C52 H52B 106.0 . . ?
C53A C52 H52C 111.7 . . ?
C53A C52 H52D 111.7 . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C54 C53 C52 106.3(7) . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C52 C53A H53C 109.9 . . ?
C52 C53A H53D 109.9 . . ?
H53C C53A H53D 108.3 . . ?
C54A C53A C52 108.8(7) . . ?
C54A C53A H53C 109.9 . . ?
C54A C53A H53D 109.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
N28 C61 H61A 109.3 . . ?
N28 C61 H61B 109.3 . . ?
N28 C61 C62 111.7(3) . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 C61 111.1(3) . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C62 C63 C64 112.4(3) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Cl2A C1A H1A 108.1 . . ?
Cl2A C1A Cl3A 109.6(2) . . ?
Cl3A C1A H1A 108.1 . . ?
Cl4A C1A H1A 108.1 . . ?
Cl4A C1A Cl2A 112.3(2) . . ?
Cl4A C1A Cl3A 110.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C16 4.2(4) . . . . ?
C1 C2 C3 C21 -178.9(3) . . . . ?
C1 C14 C15 C16 12.6(4) . . . . ?
C1 C14 C15 C17 -168.0(3) . . . . ?
C1 N31 C32 C33 -166.8(3) . . . . ?
C1 N31 C36 C35 167.4(3) . . . . ?
C2 C1 C14 C13 163.2(3) . . . . ?
C2 C1 C14 C15 -15.3(4) . . . . ?
C2 C1 N31 C32 -11.9(4) . . . . ?
C2 C1 N31 C36 122.3(3) . . . . ?
C2 C3 C16 C4 172.9(3) . . . . ?
C2 C3 C16 C15 -6.9(4) . . . . ?
C2 C3 C21 S22 7.9(4) . . . . ?
C2 C3 C21 N23 -171.7(3) . . . . ?
C3 C21 N23 C24 -7.6(4) . . . . ?
C3 C21 N23 C51 173.5(3) . . . . ?
C4 C5 C6 C17 -11.4(4) . . . . ?
C4 C5 C6 N41 169.8(3) . . . . ?
C5 C4 C16 C3 -170.2(3) . . . . ?
C5 C4 C16 C15 9.6(4) . . . . ?
C5 C4 C24 N23 168.2(3) . . . . ?
C5 C4 C24 S25 -11.8(4) . . . . ?
C5 C6 C17 C15 19.7(4) . . . . ?
C5 C6 C17 C18 -158.2(3) . . . . ?
C5 C6 N41 C42 8.7(4) . . . . ?
C5 C6 N41 C46 -127.0(3) . . . . ?
C6 C17 C18 C7 14.3(4) . . . . ?
C6 C17 C18 C19 -173.6(3) . . . . ?
C6 N41 C42 C43 167.1(3) . . . . ?
C6 N41 C46 C45 -165.9(3) . . . . ?
C7 C8 C9 C20 -5.8(4) . . . . ?
C7 C8 C9 C26 175.0(3) . . . . ?
C7 C18 C19 C13 171.9(3) . . . . ?
C7 C18 C19 C20 -6.6(4) . . . . ?
C8 C7 C18 C17 177.5(3) . . . . ?
C8 C7 C18 C19 5.3(4) . . . . ?
C8 C9 C20 C10 -173.2(3) . . . . ?
C8 C9 C20 C19 4.2(4) . . . . ?
C8 C9 C26 S27 -3.7(4) . . . . ?
C8 C9 C26 N28 177.9(3) . . . . ?
C9 C26 N28 C29 -1.5(4) . . . . ?
C9 C26 N28 C61 175.8(3) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C11 C10 C20 C9 171.7(3) . . . . ?
C11 C10 C20 C19 -5.7(4) . . . . ?
C11 C10 C29 N28 -174.4(3) . . . . ?
C11 C10 C29 S30 8.6(4) . . . . ?
C11 C12 C13 C14 -178.2(3) . . . . ?
C11 C12 C13 C19 -6.0(4) . . . . ?
C12 C13 C14 C1 -11.6(4) . . . . ?
C12 C13 C14 C15 166.9(3) . . . . ?
C12 C13 C19 C18 -173.6(3) . . . . ?
C12 C13 C19 C20 4.8(4) . . . . ?
C13 C14 C15 C16 -166.0(2) . . . . ?
C13 C14 C15 C17 13.4(4) . . . . ?
C13 C19 C20 C9 -176.5(3) . . . . ?
C13 C19 C20 C10 0.9(4) . . . . ?
C14 C1 C2 C3 7.1(4) . . . . ?
C14 C1 N31 C32 168.2(3) . . . . ?
C14 C1 N31 C36 -57.5(4) . . . . ?
C14 C13 C19 C18 -1.1(4) . . . . ?
C14 C13 C19 C20 177.4(2) . . . . ?
C14 C15 C16 C3 -1.6(4) . . . . ?
C14 C15 C16 C4 178.6(3) . . . . ?
C14 C15 C17 C6 166.9(3) . . . . ?
C14 C15 C17 C18 -15.1(4) . . . . ?
C15 C17 C18 C7 -163.6(3) . . . . ?
C15 C17 C18 C19 8.5(4) . . . . ?
C16 C3 C21 S22 -175.3(2) . . . . ?
C16 C3 C21 N23 5.2(4) . . . . ?
C16 C4 C5 C6 -3.4(4) . . . . ?
C16 C4 C24 N23 -6.9(4) . . . . ?
C16 C4 C24 S25 173.1(2) . . . . ?
C16 C15 C17 C6 -13.7(4) . . . . ?
C16 C15 C17 C18 164.3(3) . . . . ?
C17 C6 N41 C42 -170.1(3) . . . . ?
C17 C6 N41 C46 54.2(4) . . . . ?
C17 C15 C16 C3 179.0(3) . . . . ?
C17 C15 C16 C4 -0.8(4) . . . . ?
C17 C18 C19 C13 -0.6(4) . . . . ?
C17 C18 C19 C20 -179.1(2) . . . . ?
C18 C7 C8 C9 1.0(5) . . . . ?
C18 C19 C20 C9 2.0(4) . . . . ?
C18 C19 C20 C10 179.4(2) . . . . ?
C19 C13 C14 C1 176.3(3) . . . . ?
C19 C13 C14 C15 -5.2(4) . . . . ?
C20 C9 C26 S27 177.1(2) . . . . ?
C20 C9 C26 N28 -1.3(4) . . . . ?
C20 C10 C11 C12 4.8(4) . . . . ?
C20 C10 C29 N28 5.4(4) . . . . ?
C20 C10 C29 S30 -171.7(2) . . . . ?
C21 C3 C16 C4 -4.1(4) . . . . ?
C21 C3 C16 C15 176.2(3) . . . . ?
C21 N23 C24 C4 8.4(4) . . . . ?
C21 N23 C24 S25 -171.5(2) . . . . ?
C21 N23 C51 C52 89.1(4) . . . . ?
S22 C21 N23 C24 172.8(2) . . . . ?
S22 C21 N23 C51 -6.0(4) . . . . ?
N23 C51 C52 C53 169.6(5) . . . . ?
N23 C51 C52 C53A -174.6(5) . . . . ?
C24 C4 C5 C6 -178.6(3) . . . . ?
C24 C4 C16 C3 4.9(4) . . . . ?
C24 C4 C16 C15 -175.3(3) . . . . ?
C24 N23 C51 C52 -89.8(4) . . . . ?
C26 C9 C20 C10 6.0(4) . . . . ?
C26 C9 C20 C19 -176.6(3) . . . . ?
C26 N28 C29 C10 -0.5(4) . . . . ?
C26 N28 C29 S30 176.6(2) . . . . ?
C26 N28 C61 C62 -89.5(3) . . . . ?
S27 C26 N28 C29 -179.9(2) . . . . ?
S27 C26 N28 C61 -2.6(4) . . . . ?
N28 C61 C62 C63 -176.3(3) . . . . ?
C29 C10 C11 C12 -175.4(3) . . . . ?
C29 C10 C20 C9 -8.0(4) . . . . ?
C29 C10 C20 C19 174.6(3) . . . . ?
C29 N28 C61 C62 87.9(3) . . . . ?
N31 C1 C2 C3 -172.7(3) . . . . ?
N31 C1 C14 C13 -17.0(4) . . . . ?
N31 C1 C14 C15 164.5(3) . . . . ?
N31 C32 C33 O34 -60.2(4) . . . . ?
C32 N31 C36 C35 -55.0(3) . . . . ?
C32 C33 O34 C35 60.6(4) . . . . ?
C33 O34 C35 C36 -58.0(4) . . . . ?
O34 C35 C36 N31 55.4(4) . . . . ?
C36 N31 C32 C33 56.2(4) . . . . ?
N41 C6 C17 C15 -161.5(3) . . . . ?
N41 C6 C17 C18 20.6(4) . . . . ?
N41 C42 C43 O44 58.2(4) . . . . ?
C42 N41 C46 C45 55.2(3) . . . . ?
C42 C43 O44 C45 -61.0(4) . . . . ?
C43 O44 C45 C46 60.5(4) . . . . ?
O44 C45 C46 N41 -58.3(4) . . . . ?
C46 N41 C42 C43 -54.7(4) . . . . ?
C51 N23 C24 C4 -172.7(3) . . . . ?
C51 N23 C24 S25 7.3(4) . . . . ?
C51 C52 C53 C54 70.9(10) . . . . ?
C51 C52 C53A C54A 171.2(7) . . . . ?
C61 N28 C29 C10 -177.8(2) . . . . ?
C61 N28 C29 S30 -0.7(4) . . . . ?
C61 C62 C63 C64 -179.5(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 -1 10 0.0492 -1.9998 -0.9958 9.9971 0.2903 0.9838 -0.0190
2 1 -10 0.0558 1.9998 0.9958 -9.9971 -0.2903 -0.9838 0.0190
-6 3 -1 0.0525 -6.0021 3.0012 -0.9937 -0.0812 -0.0526 0.9365
7 -3 0 0.0426 7.0024 -3.0018 -0.0068 0.0263 -0.0442 -1.0565
1 -8 -3 0.0328 0.9995 -8.0010 -2.9983 0.8809 -0.5193 -0.0183
1 7 3 0.0068 1.0012 7.0005 2.9964 -0.8564 0.5028 -0.2829
-3 -6 4 0.0597 -3.0011 -5.9974 4.0019 0.8858 0.2290 0.3537

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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_perbld
_database_code_depnum_ccdc_archive 'CCDC 1434980'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_refine_special_details          
;
 Hydrogen atoms were observed in the electron difference map before being
 geometrically placed and refined using a riding model.
;

_nottingham_internal_coll_name   PERBLD
_nottingham_internal_coll_number 12778
_nottingham_internal_coll_client BL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time '20 and 80s'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_user   BL/SPA
_nottingham_internal_coll_date   28/08/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_user SPA/BL
_nottingham_internal_process_date 29/08/2013
_nottingham_internal_solution_user BL
_nottingham_internal_solution_date 03/09/2013
_nottingham_internal_refinement_user SPA/BL
_nottingham_internal_refinement_date 03/09/2013
_nottingham_internal_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_archive_date ?


_audit_creation_date             2013-09-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H40 N4 O6'
_chemical_formula_sum            'C40 H40 N4 O6'
_chemical_formula_weight         672.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 N4 O6'
_chemical_oxdiff_usercomment     
'PERBLD #12778 for BL/NC on micromount in fomblin'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7735(2)
_cell_length_b                   8.38150(10)
_cell_length_c                   32.1723(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.6840(10)
_cell_angle_gamma                90
_cell_volume                     3200.66(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7387
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.9780
_cell_measurement_theta_min      3.7330
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.141
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.8185
_exptl_crystal_size_mid          0.1668
_exptl_crystal_size_min          0.0353
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12505
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.141
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3271
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9670
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -63.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2611   57.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -30.00   34.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000   30.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   32.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000   30.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00   68.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6753  -77.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  170.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6753   44.0000 -162.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   28.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6753  -30.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   84.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6753  -45.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   87.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6753  -45.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  9 omega   86.00  124.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6753  -77.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00   73.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6753  -77.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   88.00  129.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6753  -77.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 12 omega   31.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6753  -30.0000 -150.0000 60
;
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0137329000
_diffrn_orient_matrix_UB_12      -0.0526243000
_diffrn_orient_matrix_UB_13      0.0488295000
_diffrn_orient_matrix_UB_21      -0.1065218000
_diffrn_orient_matrix_UB_22      0.0859828000
_diffrn_orient_matrix_UB_23      0.0004867000
_diffrn_orient_matrix_UB_31      -0.0550051000
_diffrn_orient_matrix_UB_32      -0.1536862000
_diffrn_orient_matrix_UB_33      -0.0164512000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5701
_reflns_number_total             6283
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_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  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.039
_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)+(0.0725P)²+1.3668P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1269

_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.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B), C42(H42A,
 H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
O22 O 1.22735(9) 0.27370(15) 0.86182(3) 0.0317(3) Uani 1 1 d . . . . .
O25 O 1.09402(8) 0.39270(14) 0.97103(3) 0.0273(2) Uani 1 1 d . . . . .
O27 O 0.21048(9) 0.42826(17) 0.69951(4) 0.0398(3) Uani 1 1 d . . . . .
O30 O 0.37262(9) 0.57334(14) 0.60116(4) 0.0322(3) Uani 1 1 d . . . . .
O34 O 0.87809(9) 0.16925(14) 0.63115(3) 0.0306(3) Uani 1 1 d . . . . .
O44 O 0.51807(9) 0.58669(13) 0.93146(4) 0.0301(3) Uani 1 1 d . . . . .
N23 N 1.16119(10) 0.32994(15) 0.91687(4) 0.0225(3) Uani 1 1 d . . . . .
N28 N 0.29150(10) 0.50155(15) 0.65050(4) 0.0246(3) Uani 1 1 d . . . . .
N31 N 0.89306(10) 0.29060(15) 0.71578(4) 0.0222(3) Uani 1 1 d . . . . .
N41 N 0.67121(10) 0.47597(14) 0.89246(4) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.90762(12) 0.32085(17) 0.76046(5) 0.0211(3) Uani 1 1 d . . . . .
C2 C 1.01377(12) 0.29422(18) 0.79449(5) 0.0229(3) Uani 1 1 d . . . . .
H2 H 1.0740 0.2553 0.7867 0.028 Uiso 1 1 calc R U . . .
C3 C 1.03180(12) 0.32340(17) 0.83854(5) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.95986(11) 0.39178(16) 0.89677(5) 0.0201(3) Uani 1 1 d . . . . .
C5 C 0.87139(12) 0.43254(16) 0.90939(5) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.8854 0.4534 0.9400 0.025 Uiso 1 1 calc R U . . .
C6 C 0.76032(11) 0.44383(16) 0.87767(5) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.52691(12) 0.37949(17) 0.80442(5) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.5322 0.3535 0.8339 0.027 Uiso 1 1 calc R U . . .
C8 C 0.42073(12) 0.38596(18) 0.77013(5) 0.0246(3) Uani 1 1 d . . . . .
H8 H 0.3557 0.3590 0.7763 0.030 Uiso 1 1 calc R U . . .
C9 C 0.40951(12) 0.43109(17) 0.72751(5) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.49726(12) 0.50560(17) 0.67414(5) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.59329(12) 0.53417(17) 0.66526(5) 0.0230(3) Uani 1 1 d . . . . .
H11 H 0.5872 0.5787 0.6373 0.028 Uiso 1 1 calc R U . . .
C12 C 0.69931(12) 0.49826(17) 0.69701(5) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.7643 0.5139 0.6898 0.027 Uiso 1 1 calc R U . . .
C13 C 0.71186(11) 0.43989(16) 0.73914(5) 0.0201(3) Uani 1 1 d . . . . .
C14 C 0.81861(11) 0.38175(16) 0.77200(4) 0.0197(3) Uani 1 1 d . . . . .
C15 C 0.83273(11) 0.39034(16) 0.81821(5) 0.0196(3) Uani 1 1 d . . . . .
C16 C 0.94174(11) 0.36904(16) 0.85134(5) 0.0196(3) Uani 1 1 d . . . . .
C17 C 0.73884(11) 0.41828(16) 0.83181(4) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.62527(11) 0.41017(16) 0.79651(5) 0.0198(3) Uani 1 1 d . . . . .
C19 C 0.61539(12) 0.43529(16) 0.75137(5) 0.0195(3) Uani 1 1 d . . . . .
C20 C 0.50700(12) 0.45710(16) 0.71749(5) 0.0202(3) Uani 1 1 d . . . . .
C21 C 1.14747(12) 0.30638(18) 0.87236(5) 0.0236(3) Uani 1 1 d . . . . .
C24 C 1.07437(12) 0.37307(17) 0.93138(5) 0.0215(3) Uani 1 1 d . . . . .
C26 C 0.29634(12) 0.45183(19) 0.69263(5) 0.0267(3) Uani 1 1 d . . . . .
C29 C 0.38509(13) 0.53050(17) 0.63897(5) 0.0246(3) Uani 1 1 d . . . . .
C32 C 0.99420(12) 0.2685(2) 0.70517(5) 0.0264(3) Uani 1 1 d . . . . .
H32A H 1.0274 0.1621 0.7154 0.032 Uiso 1 1 calc R U . . .
H32B H 1.0510 0.3506 0.7206 0.032 Uiso 1 1 calc R U . . .
C33 C 0.96146(13) 0.2826(2) 0.65500(5) 0.0316(4) Uani 1 1 d . . . . .
H33A H 0.9324 0.3915 0.6454 0.038 Uiso 1 1 calc R U . . .
H33B H 1.0292 0.2670 0.6475 0.038 Uiso 1 1 calc R U . . .
C35 C 0.77984(13) 0.1888(2) 0.64159(5) 0.0274(3) Uani 1 1 d . . . . .
H35A H 0.7233 0.1076 0.6253 0.033 Uiso 1 1 calc R U . . .
H35B H 0.7469 0.2954 0.6315 0.033 Uiso 1 1 calc R U . . .
C36 C 0.80661(12) 0.17231(18) 0.69157(5) 0.0232(3) Uani 1 1 d . . . . .
H36A H 0.7375 0.1901 0.6981 0.028 Uiso 1 1 calc R U . . .
H36B H 0.8346 0.0633 0.7015 0.028 Uiso 1 1 calc R U . . .
C42 C 0.68769(12) 0.43740(19) 0.93889(5) 0.0242(3) Uani 1 1 d . . . . .
H42A H 0.7366 0.5183 0.9594 0.029 Uiso 1 1 calc R U . . .
H42B H 0.7242 0.3317 0.9471 0.029 Uiso 1 1 calc R U . . .
C43 C 0.57245(12) 0.43568(18) 0.94278(5) 0.0260(3) Uani 1 1 d . . . . .
H43A H 0.5248 0.3530 0.9226 0.031 Uiso 1 1 calc R U . . .
H43B H 0.5813 0.4077 0.9738 0.031 Uiso 1 1 calc R U . . .
C45 C 0.50312(13) 0.62725(19) 0.88667(5) 0.0299(3) Uani 1 1 d . . . . .
H45A H 0.4669 0.7334 0.8794 0.036 Uiso 1 1 calc R U . . .
H45B H 0.4523 0.5485 0.8660 0.036 Uiso 1 1 calc R U . . .
C46 C 0.61438(12) 0.63053(18) 0.87967(5) 0.0258(3) Uani 1 1 d . . . . .
H46A H 0.6006 0.6530 0.8479 0.031 Uiso 1 1 calc R U . . .
H46B H 0.6629 0.7163 0.8981 0.031 Uiso 1 1 calc R U . . .
C51 C 1.27646(12) 0.32461(19) 0.95126(5) 0.0267(3) Uani 1 1 d . . . . .
H51A H 1.2847 0.4116 0.9731 0.032 Uiso 1 1 calc R U . . .
H51B H 1.3313 0.3444 0.9367 0.032 Uiso 1 1 calc R U . . .
C52 C 1.30482(13) 0.1673(2) 0.97618(5) 0.0307(3) Uani 1 1 d . . . . .
H52A H 1.2435 0.1396 0.9868 0.037 Uiso 1 1 calc R U . . .
H52B H 1.3747 0.1809 1.0029 0.037 Uiso 1 1 calc R U . . .
C53 C 1.32117(15) 0.0292(2) 0.94842(5) 0.0368(4) Uani 1 1 d . . . . .
H53A H 1.2496 0.0098 0.9230 0.044 Uiso 1 1 calc R U . . .
H53B H 1.3787 0.0594 0.9360 0.044 Uiso 1 1 calc R U . . .
C54 C 1.35769(16) -0.1242(2) 0.97516(7) 0.0433(4) Uani 1 1 d . . . . .
H54A H 1.4263 -0.1044 1.0014 0.065 Uiso 1 1 calc R U . . .
H54B H 1.3726 -0.2062 0.9564 0.065 Uiso 1 1 calc R U . . .
H54C H 1.2977 -0.1607 0.9850 0.065 Uiso 1 1 calc R U . . .
C61 C 0.17916(12) 0.53355(18) 0.61642(5) 0.0272(3) Uani 1 1 d . . . . .
H61A H 0.1853 0.6240 0.5977 0.033 Uiso 1 1 calc R U . . .
H61B H 0.1284 0.5670 0.6318 0.033 Uiso 1 1 calc R U . . .
C62 C 0.12575(12) 0.39396(18) 0.58611(5) 0.0241(3) Uani 1 1 d . . . . .
H62A H 0.1264 0.2987 0.6044 0.029 Uiso 1 1 calc R U . . .
H62B H 0.1695 0.3690 0.5671 0.029 Uiso 1 1 calc R U . . .
C63 C 0.00464(12) 0.43545(19) 0.55659(5) 0.0264(3) Uani 1 1 d . . . . .
H63A H -0.0361 0.4705 0.5758 0.032 Uiso 1 1 calc R U . . .
H63B H 0.0054 0.5259 0.5369 0.032 Uiso 1 1 calc R U . . .
C64 C -0.05847(14) 0.2970(2) 0.52786(6) 0.0370(4) Uani 1 1 d . . . . .
H64A H -0.0733 0.2157 0.5469 0.055 Uiso 1 1 calc R U . . .
H64B H -0.0128 0.2506 0.5122 0.055 Uiso 1 1 calc R U . . .
H64C H -0.1300 0.3353 0.5059 0.055 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
O22 C21 1.2193(17) . ?
O25 C24 1.2169(17) . ?
O27 C26 1.2125(18) . ?
O30 C29 1.2212(18) . ?
O34 C33 1.422(2) . ?
O34 C35 1.4233(17) . ?
O44 C43 1.4249(18) . ?
O44 C45 1.4231(19) . ?
N23 C21 1.3908(18) . ?
N23 C24 1.4004(17) . ?
N23 C51 1.4800(18) . ?
N28 C26 1.3974(19) . ?
N28 C29 1.3975(19) . ?
N28 C61 1.4733(18) . ?
N31 C1 1.4027(17) . ?
N31 C32 1.4647(17) . ?
N31 C36 1.4743(18) . ?
N41 C6 1.4122(17) . ?
N41 C42 1.4658(17) . ?
N41 C46 1.4675(18) . ?
C1 C2 1.411(2) . ?
C1 C14 1.4153(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.3712(19) . ?
C3 C16 1.4104(18) . ?
C3 C21 1.483(2) . ?
C4 C5 1.3774(19) . ?
C4 C16 1.4060(19) . ?
C4 C24 1.4833(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(2) . ?
C6 C17 1.4141(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(2) . ?
C7 C18 1.3948(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(2) . ?
C9 C20 1.4137(19) . ?
C9 C26 1.477(2) . ?
C10 C11 1.379(2) . ?
C10 C20 1.4135(19) . ?
C10 C29 1.476(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3933(19) . ?
C13 C14 1.4659(19) . ?
C13 C19 1.4260(18) . ?
C14 C15 1.4316(18) . ?
C15 C16 1.4178(19) . ?
C15 C17 1.4395(18) . ?
C17 C18 1.4769(19) . ?
C18 C19 1.4261(19) . ?
C19 C20 1.422(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.515(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.5218(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5227(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.519(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.516(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.523(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.521(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.515(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.527(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.516(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
C33 O34 C35 110.22(11) . . ?
C45 O44 C43 109.95(11) . . ?
C21 N23 C24 124.46(12) . . ?
C21 N23 C51 118.52(11) . . ?
C24 N23 C51 116.76(11) . . ?
C26 N28 C29 125.00(12) . . ?
C26 N28 C61 117.26(12) . . ?
C29 N28 C61 117.66(12) . . ?
C1 N31 C32 117.85(11) . . ?
C1 N31 C36 116.91(11) . . ?
C32 N31 C36 110.18(11) . . ?
C6 N41 C42 118.10(11) . . ?
C6 N41 C46 116.79(11) . . ?
C42 N41 C46 110.50(11) . . ?
N31 C1 C2 119.48(12) . . ?
N31 C1 C14 121.26(12) . . ?
C2 C1 C14 119.24(12) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.34(12) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C16 120.43(13) . . ?
C2 C3 C21 118.85(12) . . ?
C16 C3 C21 120.72(12) . . ?
C5 C4 C16 120.14(13) . . ?
C5 C4 C24 119.60(12) . . ?
C16 C4 C24 120.26(12) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.23(12) . . ?
C6 C5 H5 119.4 . . ?
N41 C6 C17 120.70(12) . . ?
C5 C6 N41 119.29(12) . . ?
C5 C6 C17 119.98(12) . . ?
C8 C7 H7 119.1 . . ?
C18 C7 H7 119.1 . . ?
C18 C7 C8 121.71(13) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.66(13) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C20 119.51(13) . . ?
C8 C9 C26 120.08(13) . . ?
C20 C9 C26 120.41(13) . . ?
C11 C10 C20 119.58(13) . . ?
C11 C10 C29 120.16(13) . . ?
C20 C10 C29 120.24(13) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.52(13) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.31(13) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 124.07(12) . . ?
C12 C13 C19 118.52(13) . . ?
C19 C13 C14 117.41(12) . . ?
C1 C14 C13 123.64(12) . . ?
C1 C14 C15 119.03(12) . . ?
C15 C14 C13 117.31(12) . . ?
C14 C15 C17 121.62(12) . . ?
C16 C15 C14 119.10(12) . . ?
C16 C15 C17 119.28(12) . . ?
C3 C16 C15 119.68(12) . . ?
C4 C16 C3 120.10(13) . . ?
C4 C16 C15 120.22(12) . . ?
C6 C17 C15 118.66(12) . . ?
C6 C17 C18 124.47(12) . . ?
C15 C17 C18 116.80(12) . . ?
C7 C18 C17 124.29(12) . . ?
C7 C18 C19 117.79(12) . . ?
C19 C18 C17 117.92(12) . . ?
C13 C19 C18 121.65(12) . . ?
C20 C19 C13 118.73(12) . . ?
C20 C19 C18 119.62(12) . . ?
C9 C20 C19 119.70(12) . . ?
C10 C20 C9 120.36(13) . . ?
C10 C20 C19 119.93(12) . . ?
O22 C21 N23 121.20(13) . . ?
O22 C21 C3 121.79(13) . . ?
N23 C21 C3 117.01(12) . . ?
O25 C24 N23 120.16(13) . . ?
O25 C24 C4 122.46(12) . . ?
N23 C24 C4 117.38(12) . . ?
O27 C26 N28 120.46(14) . . ?
O27 C26 C9 122.66(14) . . ?
N28 C26 C9 116.88(12) . . ?
O30 C29 N28 120.40(13) . . ?
O30 C29 C10 122.52(13) . . ?
N28 C29 C10 117.08(12) . . ?
N31 C32 H32A 110.0 . . ?
N31 C32 H32B 110.0 . . ?
N31 C32 C33 108.56(12) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
O34 C33 C32 112.30(13) . . ?
O34 C33 H33A 109.1 . . ?
O34 C33 H33B 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
O34 C35 H35A 109.3 . . ?
O34 C35 H35B 109.3 . . ?
O34 C35 C36 111.43(12) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
N31 C36 C35 109.21(12) . . ?
N31 C36 H36A 109.8 . . ?
N31 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
N41 C42 H42A 110.1 . . ?
N41 C42 H42B 110.1 . . ?
N41 C42 C43 107.85(11) . . ?
H42A C42 H42B 108.4 . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
O44 C43 C42 111.43(12) . . ?
O44 C43 H43A 109.3 . . ?
O44 C43 H43B 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
O44 C45 H45A 109.3 . . ?
O44 C45 H45B 109.3 . . ?
O44 C45 C46 111.81(13) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
N41 C46 C45 109.60(12) . . ?
N41 C46 H46A 109.8 . . ?
N41 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
N23 C51 H51A 108.9 . . ?
N23 C51 H51B 108.9 . . ?
N23 C51 C52 113.51(13) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
C51 C52 C53 114.13(13) . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 C52 113.01(14) . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N28 C61 H61A 108.5 . . ?
N28 C61 H61B 108.5 . . ?
N28 C61 C62 114.94(12) . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C61 C62 C63 109.66(12) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C62 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C62 113.16(13) . . ?
C64 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
O34 C35 C36 N31 57.53(16) . . . . ?
O44 C45 C46 N41 56.20(17) . . . . ?
N23 C51 C52 C53 71.58(17) . . . . ?
N28 C61 C62 C63 172.76(12) . . . . ?
N31 C1 C2 C3 179.51(13) . . . . ?
N31 C1 C14 C13 -9.4(2) . . . . ?
N31 C1 C14 C15 171.66(12) . . . . ?
N31 C32 C33 O34 -58.40(17) . . . . ?
N41 C6 C17 C15 178.29(12) . . . . ?
N41 C6 C17 C18 -4.9(2) . . . . ?
N41 C42 C43 O44 -60.14(15) . . . . ?
C1 N31 C32 C33 -164.79(13) . . . . ?
C1 N31 C36 C35 164.28(12) . . . . ?
C1 C2 C3 C16 5.1(2) . . . . ?
C1 C2 C3 C21 -174.83(13) . . . . ?
C1 C14 C15 C16 12.7(2) . . . . ?
C1 C14 C15 C17 -166.57(13) . . . . ?
C2 C1 C14 C13 168.90(13) . . . . ?
C2 C1 C14 C15 -10.1(2) . . . . ?
C2 C3 C16 C4 177.14(13) . . . . ?
C2 C3 C16 C15 -2.3(2) . . . . ?
C2 C3 C21 O22 3.1(2) . . . . ?
C2 C3 C21 N23 -177.15(13) . . . . ?
C4 C5 C6 N41 175.98(12) . . . . ?
C4 C5 C6 C17 -2.1(2) . . . . ?
C5 C4 C16 C3 -178.41(13) . . . . ?
C5 C4 C16 C15 1.0(2) . . . . ?
C5 C4 C24 O25 -0.1(2) . . . . ?
C5 C4 C24 N23 179.36(12) . . . . ?
C5 C6 C17 C15 -3.64(19) . . . . ?
C5 C6 C17 C18 173.20(13) . . . . ?
C6 N41 C42 C43 -163.57(12) . . . . ?
C6 N41 C46 C45 164.37(12) . . . . ?
C6 C17 C18 C7 -19.8(2) . . . . ?
C6 C17 C18 C19 160.19(13) . . . . ?
C7 C8 C9 C20 5.7(2) . . . . ?
C7 C8 C9 C26 -174.35(14) . . . . ?
C7 C18 C19 C13 -168.98(13) . . . . ?
C7 C18 C19 C20 11.29(19) . . . . ?
C8 C7 C18 C17 174.75(13) . . . . ?
C8 C7 C18 C19 -5.3(2) . . . . ?
C8 C9 C20 C10 -179.11(14) . . . . ?
C8 C9 C20 C19 0.5(2) . . . . ?
C8 C9 C26 O27 -1.2(2) . . . . ?
C8 C9 C26 N28 178.47(14) . . . . ?
C10 C11 C12 C13 -3.0(2) . . . . ?
C11 C10 C20 C9 178.43(13) . . . . ?
C11 C10 C20 C19 -1.1(2) . . . . ?
C11 C10 C29 O30 1.5(2) . . . . ?
C11 C10 C29 N28 -179.06(13) . . . . ?
C11 C12 C13 C14 172.31(13) . . . . ?
C11 C12 C13 C19 -7.5(2) . . . . ?
C12 C13 C14 C1 -25.2(2) . . . . ?
C12 C13 C14 C15 153.81(13) . . . . ?
C12 C13 C19 C18 -166.38(13) . . . . ?
C12 C13 C19 C20 13.4(2) . . . . ?
C13 C14 C15 C16 -166.31(12) . . . . ?
C13 C14 C15 C17 14.40(19) . . . . ?
C13 C19 C20 C9 171.21(13) . . . . ?
C13 C19 C20 C10 -9.2(2) . . . . ?
C14 C1 C2 C3 1.2(2) . . . . ?
C14 C13 C19 C18 13.85(19) . . . . ?
C14 C13 C19 C20 -166.42(12) . . . . ?
C14 C15 C16 C3 -6.6(2) . . . . ?
C14 C15 C16 C4 173.97(12) . . . . ?
C14 C15 C17 C6 -172.75(12) . . . . ?
C14 C15 C17 C18 10.17(19) . . . . ?
C15 C17 C18 C7 157.06(13) . . . . ?
C15 C17 C18 C19 -22.92(18) . . . . ?
C16 C3 C21 O22 -176.83(14) . . . . ?
C16 C3 C21 N23 3.0(2) . . . . ?
C16 C4 C5 C6 3.5(2) . . . . ?
C16 C4 C24 O25 179.48(13) . . . . ?
C16 C4 C24 N23 -1.0(2) . . . . ?
C16 C15 C17 C6 7.96(19) . . . . ?
C16 C15 C17 C18 -169.12(12) . . . . ?
C17 C15 C16 C3 172.68(12) . . . . ?
C17 C15 C16 C4 -6.7(2) . . . . ?
C17 C18 C19 C13 11.00(19) . . . . ?
C17 C18 C19 C20 -168.73(12) . . . . ?
C18 C7 C8 C9 -3.3(2) . . . . ?
C18 C19 C20 C9 -9.0(2) . . . . ?
C18 C19 C20 C10 170.53(13) . . . . ?
C19 C13 C14 C1 154.59(13) . . . . ?
C19 C13 C14 C15 -26.43(19) . . . . ?
C20 C9 C26 O27 178.74(15) . . . . ?
C20 C9 C26 N28 -1.6(2) . . . . ?
C20 C10 C11 C12 7.4(2) . . . . ?
C20 C10 C29 O30 179.52(14) . . . . ?
C20 C10 C29 N28 -1.0(2) . . . . ?
C21 N23 C24 O25 -179.33(14) . . . . ?
C21 N23 C24 C4 1.2(2) . . . . ?
C21 N23 C51 C52 -100.37(15) . . . . ?
C21 C3 C16 C4 -3.0(2) . . . . ?
C21 C3 C16 C15 177.63(13) . . . . ?
C24 N23 C21 O22 177.70(14) . . . . ?
C24 N23 C21 C3 -2.1(2) . . . . ?
C24 N23 C51 C52 85.28(15) . . . . ?
C24 C4 C5 C6 -176.88(13) . . . . ?
C24 C4 C16 C3 2.0(2) . . . . ?
C24 C4 C16 C15 -178.62(12) . . . . ?
C26 N28 C29 O30 179.79(14) . . . . ?
C26 N28 C29 C10 0.3(2) . . . . ?
C26 N28 C61 C62 -93.48(16) . . . . ?
C26 C9 C20 C10 1.0(2) . . . . ?
C26 C9 C20 C19 -179.47(13) . . . . ?
C29 N28 C26 O27 -179.37(14) . . . . ?
C29 N28 C26 C9 1.0(2) . . . . ?
C29 N28 C61 C62 89.53(16) . . . . ?
C29 C10 C11 C12 -174.58(13) . . . . ?
C29 C10 C20 C9 0.4(2) . . . . ?
C29 C10 C20 C19 -179.20(12) . . . . ?
C32 N31 C1 C2 -14.0(2) . . . . ?
C32 N31 C1 C14 164.26(13) . . . . ?
C32 N31 C36 C35 -57.59(15) . . . . ?
C33 O34 C35 C36 -57.69(16) . . . . ?
C35 O34 C33 C32 58.55(17) . . . . ?
C36 N31 C1 C2 120.88(14) . . . . ?
C36 N31 C1 C14 -60.85(18) . . . . ?
C36 N31 C32 C33 57.52(16) . . . . ?
C42 N41 C6 C5 -22.76(18) . . . . ?
C42 N41 C6 C17 155.32(13) . . . . ?
C42 N41 C46 C45 -56.85(15) . . . . ?
C43 O44 C45 C46 -57.63(16) . . . . ?
C45 O44 C43 C42 59.97(15) . . . . ?
C46 N41 C6 C5 112.83(14) . . . . ?
C46 N41 C6 C17 -69.08(17) . . . . ?
C46 N41 C42 C43 58.26(15) . . . . ?
C51 N23 C21 O22 3.8(2) . . . . ?
C51 N23 C21 C3 -175.97(13) . . . . ?
C51 N23 C24 O25 -5.3(2) . . . . ?
C51 N23 C24 C4 175.14(12) . . . . ?
C51 C52 C53 C54 175.89(14) . . . . ?
C61 N28 C26 O27 3.9(2) . . . . ?
C61 N28 C26 C9 -175.77(13) . . . . ?
C61 N28 C29 O30 -3.5(2) . . . . ?
C61 N28 C29 C10 177.03(12) . . . . ?
C61 C62 C63 C64 -175.17(13) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -5 -6 0.1823 1.0070 -5.0003 -5.9950 -0.0434 -0.5401 0.8117
-1 5 6 0.5601 -1.0070 5.0003 5.9950 0.0434 0.5401 -0.8117
-8 -1 -3 0.1044 -7.9995 -1.0017 -2.9911 0.0165 0.7645 0.6432
0 0 -19 0.0177 -0.0029 -0.0099 -19.0030 -0.9273 -0.0098 0.3143
0 0 19 0.0177 0.0029 0.0099 19.0030 0.9273 0.0098 -0.3143
8 -1 1 0.0499 8.0024 -0.9983 0.9935 -0.0088 -0.9378 -0.3031
8 0 2 0.0608 8.0010 0.0017 1.9923 -0.0127 -0.8512 -0.4731
-8 0 -2 0.0997 -8.0010 -0.0017 -1.9923 0.0127 0.8512 0.4731

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2012-9

#===END
