# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_porasc_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1034260'
_audit_update_record             
;
2014-11-14 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_nottingham_internal_coll_name   PORASC
_nottingham_internal_coll_number 12275
_nottingham_internal_coll_client AS/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time 1
_nottingham_internal_coll_frame_width 1
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_user   WL
_nottingham_internal_coll_date   27/4/2013
_nottingham_internal_coll_location DLS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_user WL
_nottingham_internal_process_date 27/4/2013
_nottingham_internal_solution_user WL
_nottingham_internal_solution_date 27/4/2013
_nottingham_internal_refinement_user WL
_nottingham_internal_refinement_date 23/5/2013
_nottingham_internal_validation_user WL
_nottingham_internal_validation_date 29/5/2013
_nottingham_internal_archive_date ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.000 0.000 120 2 ' '
2 0.009 0.119 0.278 73 7 CH3OH
3 -0.009 0.881 0.722 73 7 'CH3OH '
4 0.323 0.471 0.193 22 1 ' '
5 0.321 0.340 0.809 34 1 ' '
6 0.677 0.529 0.807 22 1 ' '
7 0.679 0.660 0.191 34 1 ' '
_platon_squeeze_details          
;
TITL
CELL    9.8270   16.9659   21.6298     69.27     81.50     87.98
SPGR P-1
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.117 0.909 0.673 !       4.01 eA-3
C102 0.109 0.084 0.982 !       0.51 eA-3
;

_audit_creation_date             2013-05-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C73 H82 N6 O2, CH3OH'
_chemical_formula_sum            'C74 H86 N6 O3'
_chemical_formula_weight         1107.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H86 N6 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8270(6)
_cell_length_b                   16.9659(8)
_cell_length_c                   21.6298(13)
_cell_angle_alpha                69.273(5)
_cell_angle_beta                 81.505(5)
_cell_angle_gamma                87.976(5)
_cell_volume                     3335.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7672
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.7530
_cell_measurement_theta_min      1.8420
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31197
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.208
_diffrn_reflns_theta_min         1.840
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.9748
_diffrn_measured_fraction_theta_max 0.8248
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 120

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000   50.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000   50.0000  120.0000 53
;
_diffrn_measurement_device       " 'CrystalLogic Kappa (4 circle)"
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_orient_matrix_UB_11      -0.0123235000
_diffrn_orient_matrix_UB_12      -0.0425101000
_diffrn_orient_matrix_UB_13      0.0168133000
_diffrn_orient_matrix_UB_21      0.0112981000
_diffrn_orient_matrix_UB_22      -0.0068004000
_diffrn_orient_matrix_UB_23      -0.0298996000
_diffrn_orient_matrix_UB_31      0.0688926000
_diffrn_orient_matrix_UB_32      -0.0056694000
_diffrn_orient_matrix_UB_33      0.0027874000
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.688900
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8405
_reflns_number_total             11500
_reflns_odcompleteness_completeness 97.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.21
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11500
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0906P)²+1.8569P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2097
_refine_special_details          
;
The t-butyl group C41A-C44B is disordered over two orientations. 
Equivalent 1,2- and 1,3-distances of the disordered methyls were 
restrained to be approximately equal.

A disordered methanol molecule could not be sensibly modelled 
and was removed using the PLATON SQUEEZE routine.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41A-C43B \\sim C44A-C41A \\sim C41A-C42B \\sim C43A-C41A 
 \\sim C41A-C44B \\sim C42A-C41A
 with sigma of 0.02
 C44A-C43B \\sim C42A-C44B \\sim C43A-C42B
 with sigma of 0.02
 C42B-C44A \\sim C43B-C42A \\sim C44B-C43A
 with sigma of 0.02
 C33A-C42B \\sim C33A-C44A \\sim C33A-C43B \\sim C33A-C42A 
 \\sim C33A-C44B \\sim C33A-C43A
 with sigma of 0.02
3. Others
 Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43B)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44B)=Sof(H44A)=Sof(H44B)=Sof(H44C)=1-FVAR(1)
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43A)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=FVAR(1)
 Sof(H22A)=Sof(H24A)=1-FVAR(2)
 Sof(H21A)=Sof(H23A)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C7A(H7A), C8A(H8A), C12A(H12A), C13A(H13A), C17A(H17A),
 C18A(H18A), N21A(H21A), N22A(H22A), N23A(H23A), N24A(H24A), C32A(H32A),
 C34A(H34A), C36A(H36A), C52A(H52A), C54A(H54A), C56A(H56A), C72A(H72A),
 C74A(H74A), C76A(H76A), C92A(H92A), C93A(H93A), C95A(H95A), C96A(H96A),
 N3TA(H3TA), C6TA(H6TA)
4.b Idealised Me refined as rotating group:
 C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C43A(H43A,H43B,H43C), C43B(H43D,
 H43E,H43F), C44B(H44A,H44B,H44C), C44A(H44D,H44E,H44F), C46A(H46A,H46B,H46C),
 C47A(H47A,H47B,H47C), C48A(H48A,H48B,H48C), C62A(H62A,H62B,H62C), C63A(H63A,
 H63B,H63C), C64A(H64A,H64B,H64C), C66A(H66A,H66B,H66C), C67A(H67A,H67B,H67C),
 C68A(H68A,H68B,H68C), C81A(H81A,H81B,H81C), C82A(H82A,H82B,H82C), C83A(H83A,
 H83B,H83C), C85A(H85A,H85B,H85C), C86A(H86A,H86B,H86C), C87A(H87A,H87B,H87C),
 C9TA(H9TA,H9TB,H9TC)
;
_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
C1A C 0.5725(3) 0.73273(15) 0.47804(13) 0.0383(6) Uani 1 1 d . . . . .
C2A C 0.4643(3) 0.70351(16) 0.53329(13) 0.0402(6) Uani 1 1 d . . . . .
H2A H 0.4687 0.6569 0.5734 0.048 Uiso 1 1 calc R U . . .
C3A C 0.3544(3) 0.75361(16) 0.51864(13) 0.0425(7) Uani 1 1 d . . . . .
H3A H 0.2671 0.7469 0.5457 0.051 Uiso 1 1 calc R U . . .
C4A C 0.3933(3) 0.81885(16) 0.45477(13) 0.0405(6) Uani 1 1 d . . . . .
C5A C 0.3105(3) 0.88721(16) 0.42351(13) 0.0398(6) Uani 1 1 d . . . . .
C6A C 0.3573(3) 0.95712(16) 0.36592(13) 0.0396(6) Uani 1 1 d . . . . .
C7A C 0.2759(3) 1.03205(16) 0.34033(14) 0.0437(7) Uani 1 1 d . . . . .
H7A H 0.1829 1.0398 0.3563 0.052 Uiso 1 1 calc R U . . .
C8A C 0.3588(3) 1.08856(16) 0.28932(14) 0.0443(7) Uani 1 1 d . . . . .
H8A H 0.3353 1.1441 0.2636 0.053 Uiso 1 1 calc R U . . .
C9A C 0.4905(3) 1.04840(16) 0.28115(13) 0.0398(6) Uani 1 1 d . . . . .
C10A C 0.6016(3) 1.08383(16) 0.23074(13) 0.0413(6) Uani 1 1 d . . . . .
C11A C 0.7200(3) 1.04007(16) 0.21823(13) 0.0427(7) Uani 1 1 d . . . . .
C12A C 0.8216(3) 1.06727(18) 0.15962(14) 0.0505(8) Uani 1 1 d . . . . .
H12A H 0.8268 1.1210 0.1251 0.061 Uiso 1 1 calc R U . . .
C13A C 0.9091(3) 1.00270(18) 0.16217(14) 0.0503(8) Uani 1 1 d . . . . .
H13A H 0.9842 1.0026 0.1291 0.060 Uiso 1 1 calc R U . . .
C14A C 0.8677(3) 0.93481(16) 0.22381(13) 0.0430(7) Uani 1 1 d . . . . .
C15A C 0.9315(3) 0.85641(16) 0.24653(13) 0.0409(6) Uani 1 1 d . . . . .
C16A C 0.8943(3) 0.79219(16) 0.30875(13) 0.0403(6) Uani 1 1 d . . . . .
C17A C 0.9763(3) 0.71876(16) 0.33433(13) 0.0421(6) Uani 1 1 d . . . . .
H17A H 1.0572 0.7038 0.3113 0.051 Uiso 1 1 calc R U . . .
C18A C 0.9167(3) 0.67526(16) 0.39725(13) 0.0414(6) Uani 1 1 d . . . . .
H18A H 0.9490 0.6247 0.4271 0.050 Uiso 1 1 calc R U . . .
C19A C 0.7949(3) 0.71989(15) 0.41070(12) 0.0378(6) Uani 1 1 d . . . . .
C20A C 0.6990(3) 0.69371(15) 0.46964(12) 0.0375(6) Uani 1 1 d . . . . .
N21A N 0.5265(2) 0.80439(13) 0.43181(11) 0.0390(5) Uani 1 1 d . . . . .
H21A H 0.5746 0.8356 0.3938 0.047 Uiso 0.67(3) 1 calc R U P . .
N22A N 0.4855(2) 0.96855(13) 0.32917(11) 0.0414(5) Uani 1 1 d . . . . .
H22A H 0.5523 0.9319 0.3350 0.050 Uiso 0.33(3) 1 calc R U P . .
N23A N 0.7526(2) 0.95991(13) 0.25661(11) 0.0427(6) Uani 1 1 d . . . . .
H23A H 0.7075 0.9295 0.2957 0.051 Uiso 0.67(3) 1 calc R U P . .
N24A N 0.7835(2) 0.79077(13) 0.35551(10) 0.0398(5) Uani 1 1 d . . . . .
H24A H 0.7175 0.8280 0.3512 0.048 Uiso 0.33(3) 1 calc R U P . .
C31A C 0.5938(3) 1.17428(16) 0.18502(13) 0.0424(7) Uani 1 1 d . . . . .
C32A C 0.4888(3) 1.20017(17) 0.14512(14) 0.0456(7) Uani 1 1 d . . . . .
H32A H 0.4233 1.1599 0.1458 0.055 Uiso 1 1 calc R U . . .
C33A C 0.4794(3) 1.28455(18) 0.10436(14) 0.0496(7) Uani 1 1 d D . . . .
C34A C 0.5796(3) 1.34124(17) 0.10388(14) 0.0496(8) Uani 1 1 d . . . . .
H34A H 0.5748 1.3986 0.0761 0.059 Uiso 1 1 calc R U . . .
C35A C 0.6869(3) 1.31739(17) 0.14248(14) 0.0465(7) Uani 1 1 d . . . . .
C36A C 0.6915(3) 1.23260(16) 0.18311(13) 0.0440(7) Uani 1 1 d . . . . .
H36A H 0.7629 1.2145 0.2100 0.053 Uiso 1 1 calc R U . . .
C41A C 0.3613(4) 1.3146(2) 0.06298(17) 0.0629(9) Uani 1 1 d D . . . .
C42A C 0.2834(5) 1.3867(3) 0.0838(3) 0.0883(18) Uani 0.827(6) 1 d D . P A 1
H42A H 0.3472 1.4341 0.0742 0.132 Uiso 0.827(6) 1 calc R U P A 1
H42B H 0.2485 1.3647 0.1317 0.132 Uiso 0.827(6) 1 calc R U P A 1
H42C H 0.2063 1.4059 0.0585 0.132 Uiso 0.827(6) 1 calc R U P A 1
C42B C 0.3720(19) 1.2630(10) 0.0145(7) 0.068(7) Uani 0.173(6) 1 d D . P A 2
H42D H 0.3435 1.2043 0.0401 0.102 Uiso 0.173(6) 1 calc R U P A 2
H42E H 0.4673 1.2649 -0.0072 0.102 Uiso 0.173(6) 1 calc R U P A 2
H42F H 0.3118 1.2878 -0.0196 0.102 Uiso 0.173(6) 1 calc R U P A 2
C43A C 0.4177(6) 1.3512(4) -0.0112(2) 0.097(2) Uani 0.827(6) 1 d D . P A 1
H43A H 0.4621 1.3067 -0.0255 0.145 Uiso 0.827(6) 1 calc R U P A 1
H43B H 0.4851 1.3961 -0.0189 0.145 Uiso 0.827(6) 1 calc R U P A 1
H43C H 0.3420 1.3743 -0.0368 0.145 Uiso 0.827(6) 1 calc R U P A 1
C43B C 0.2247(14) 1.2976(14) 0.1135(11) 0.129(12) Uiso 0.173(6) 1 d D . P A 2
H43D H 0.2330 1.3215 0.1479 0.193 Uiso 0.173(6) 1 calc R U P A 2
H43E H 0.2074 1.2367 0.1345 0.193 Uiso 0.173(6) 1 calc R U P A 2
H43F H 0.1480 1.3238 0.0896 0.193 Uiso 0.173(6) 1 calc R U P A 2
C44B C 0.375(2) 1.4107(8) 0.0240(9) 0.106(10) Uiso 0.173(6) 1 d D . P A 2
H44A H 0.4591 1.4229 -0.0086 0.158 Uiso 0.173(6) 1 calc R U P A 2
H44B H 0.3794 1.4403 0.0553 0.158 Uiso 0.173(6) 1 calc R U P A 2
H44C H 0.2950 1.4298 0.0006 0.158 Uiso 0.173(6) 1 calc R U P A 2
C44A C 0.2535(5) 1.2469(3) 0.0755(3) 0.0848(18) Uani 0.827(6) 1 d D . P A 1
H44D H 0.2152 1.2254 0.1230 0.127 Uiso 0.827(6) 1 calc R U P A 1
H44E H 0.2959 1.2007 0.0627 0.127 Uiso 0.827(6) 1 calc R U P A 1
H44F H 0.1797 1.2708 0.0488 0.127 Uiso 0.827(6) 1 calc R U P A 1
C45A C 0.7909(3) 1.38398(18) 0.14079(15) 0.0520(8) Uani 1 1 d . . . . .
C46A C 0.7150(5) 1.4522(2) 0.1637(2) 0.0868(14) Uani 1 1 d . . . . .
H46A H 0.6718 1.4266 0.2103 0.130 Uiso 1 1 calc R U . . .
H46B H 0.6441 1.4769 0.1354 0.130 Uiso 1 1 calc R U . . .
H46C H 0.7808 1.4962 0.1600 0.130 Uiso 1 1 calc R U . . .
C47A C 0.8665(4) 1.4266(2) 0.06984(16) 0.0610(9) Uani 1 1 d . . . . .
H47A H 0.7993 1.4503 0.0392 0.092 Uiso 1 1 calc R U . . .
H47B H 0.9218 1.3849 0.0559 0.092 Uiso 1 1 calc R U . . .
H47C H 0.9269 1.4718 0.0690 0.092 Uiso 1 1 calc R U . . .
C48A C 0.8995(5) 1.3454(2) 0.18682(19) 0.0816(12) Uani 1 1 d . . . . .
H48A H 0.9501 1.3024 0.1726 0.122 Uiso 1 1 calc R U . . .
H48B H 0.8539 1.3194 0.2329 0.122 Uiso 1 1 calc R U . . .
H48C H 0.9638 1.3897 0.1843 0.122 Uiso 1 1 calc R U . . .
C51A C 1.0503(3) 0.83927(16) 0.20093(13) 0.0406(6) Uani 1 1 d . . . . .
C52A C 1.1793(3) 0.87559(16) 0.19083(13) 0.0437(7) Uani 1 1 d . . . . .
H52A H 1.1933 0.9137 0.2127 0.052 Uiso 1 1 calc R U . . .
C53A C 1.2901(3) 0.85782(17) 0.14918(13) 0.0437(7) Uani 1 1 d . . . . .
C54A C 1.2644(3) 0.80227(17) 0.11757(13) 0.0465(7) Uani 1 1 d . . . . .
H54A H 1.3380 0.7894 0.0890 0.056 Uiso 1 1 calc R U . . .
C55A C 1.1353(3) 0.76451(17) 0.12594(13) 0.0465(7) Uani 1 1 d . . . . .
C56A C 1.0289(3) 0.78374(17) 0.16803(13) 0.0435(7) Uani 1 1 d . . . . .
H56A H 0.9403 0.7589 0.1746 0.052 Uiso 1 1 calc R U . . .
C61A C 1.4312(3) 0.90042(19) 0.13867(16) 0.0544(8) Uani 1 1 d . . . . .
C62A C 1.4818(4) 0.8802(2) 0.20587(19) 0.0735(10) Uani 1 1 d . . . . .
H62A H 1.4915 0.8191 0.2265 0.110 Uiso 1 1 calc R U . . .
H62B H 1.4153 0.9003 0.2352 0.110 Uiso 1 1 calc R U . . .
H62C H 1.5712 0.9082 0.1991 0.110 Uiso 1 1 calc R U . . .
C63A C 1.4163(4) 0.9965(2) 0.1067(2) 0.0847(13) Uani 1 1 d . . . . .
H63A H 1.3517 1.0166 0.1367 0.127 Uiso 1 1 calc R U . . .
H63B H 1.3815 1.0097 0.0640 0.127 Uiso 1 1 calc R U . . .
H63C H 1.5062 1.0242 0.0989 0.127 Uiso 1 1 calc R U . . .
C64A C 1.5404(4) 0.8700(3) 0.0941(2) 0.0862(13) Uani 1 1 d . . . . .
H64A H 1.5151 0.8869 0.0491 0.129 Uiso 1 1 calc R U . . .
H64B H 1.5458 0.8085 0.1130 0.129 Uiso 1 1 calc R U . . .
H64C H 1.6300 0.8953 0.0918 0.129 Uiso 1 1 calc R U . . .
C65A C 1.1144(4) 0.70547(19) 0.08777(15) 0.0561(8) Uani 1 1 d . . . . .
C66A C 1.1542(5) 0.7538(2) 0.01247(16) 0.0747(11) Uani 1 1 d . . . . .
H66A H 1.2506 0.7726 0.0034 0.112 Uiso 1 1 calc R U . . .
H66B H 1.0952 0.8028 -0.0017 0.112 Uiso 1 1 calc R U . . .
H66C H 1.1422 0.7166 -0.0123 0.112 Uiso 1 1 calc R U . . .
C67A C 1.2095(4) 0.6287(2) 0.10992(19) 0.0751(11) Uani 1 1 d . . . . .
H67A H 1.1838 0.5972 0.1577 0.113 Uiso 1 1 calc R U . . .
H67B H 1.3054 0.6484 0.1014 0.113 Uiso 1 1 calc R U . . .
H67C H 1.1995 0.5919 0.0846 0.113 Uiso 1 1 calc R U . . .
C68A C 0.9665(4) 0.6728(2) 0.10055(18) 0.0708(10) Uani 1 1 d . . . . .
H68A H 0.9050 0.7204 0.0856 0.106 Uiso 1 1 calc R U . . .
H68B H 0.9401 0.6420 0.1484 0.106 Uiso 1 1 calc R U . . .
H68C H 0.9594 0.6350 0.0758 0.106 Uiso 1 1 calc R U . . .
C71A C 0.7362(3) 0.61997(16) 0.52786(12) 0.0378(6) Uani 1 1 d . . . . .
C72A C 0.8585(3) 0.62374(16) 0.55213(13) 0.0393(6) Uani 1 1 d . . . . .
H72A H 0.9169 0.6721 0.5309 0.047 Uiso 1 1 calc R U . . .
C73A C 0.8979(3) 0.55792(16) 0.60730(13) 0.0390(6) Uani 1 1 d . . . . .
C74A C 0.8080(3) 0.48861(16) 0.63774(13) 0.0410(6) Uani 1 1 d . . . . .
H74A H 0.8323 0.4438 0.6753 0.049 Uiso 1 1 calc R U . . .
C75A C 0.6832(3) 0.48221(15) 0.61528(13) 0.0400(6) Uani 1 1 d . . . . .
C76A C 0.6507(3) 0.54811(15) 0.55884(13) 0.0397(6) Uani 1 1 d . . . . .
H76A H 0.5693 0.5440 0.5412 0.048 Uiso 1 1 calc R U . . .
C80A C 1.0362(3) 0.56436(16) 0.62986(14) 0.0422(6) Uani 1 1 d . . . . .
C81A C 1.0450(3) 0.64654(17) 0.64457(15) 0.0480(7) Uani 1 1 d . . . . .
H81A H 0.9735 0.6454 0.6816 0.072 Uiso 1 1 calc R U . . .
H81B H 1.0314 0.6949 0.6047 0.072 Uiso 1 1 calc R U . . .
H81C H 1.1357 0.6514 0.6567 0.072 Uiso 1 1 calc R U . . .
C82A C 1.1524(3) 0.56522(18) 0.57338(15) 0.0489(7) Uani 1 1 d . . . . .
H82A H 1.1413 0.6133 0.5329 0.073 Uiso 1 1 calc R U . . .
H82B H 1.1484 0.5128 0.5643 0.073 Uiso 1 1 calc R U . . .
H82C H 1.2416 0.5701 0.5870 0.073 Uiso 1 1 calc R U . . .
C83A C 1.0588(3) 0.49080(18) 0.69370(15) 0.0517(7) Uani 1 1 d . . . . .
H83A H 1.0565 0.4375 0.6857 0.077 Uiso 1 1 calc R U . . .
H83B H 0.9860 0.4900 0.7301 0.077 Uiso 1 1 calc R U . . .
H83C H 1.1485 0.4980 0.7059 0.077 Uiso 1 1 calc R U . . .
C84A C 0.5884(3) 0.40384(16) 0.65061(14) 0.0436(7) Uani 1 1 d . . . . .
C85A C 0.4405(3) 0.4217(2) 0.63717(19) 0.0675(10) Uani 1 1 d . . . . .
H85A H 0.4375 0.4374 0.5892 0.101 Uiso 1 1 calc R U . . .
H85B H 0.4058 0.4680 0.6518 0.101 Uiso 1 1 calc R U . . .
H85C H 0.3832 0.3711 0.6618 0.101 Uiso 1 1 calc R U . . .
C86A C 0.5896(4) 0.3727(2) 0.72604(15) 0.0653(9) Uani 1 1 d . . . . .
H86A H 0.5664 0.4192 0.7424 0.098 Uiso 1 1 calc R U . . .
H86B H 0.6814 0.3523 0.7358 0.098 Uiso 1 1 calc R U . . .
H86C H 0.5218 0.3267 0.7482 0.098 Uiso 1 1 calc R U . . .
C87A C 0.6417(4) 0.33376(18) 0.62380(17) 0.0587(8) Uani 1 1 d . . . . .
H87A H 0.7363 0.3203 0.6327 0.088 Uiso 1 1 calc R U . . .
H87B H 0.6397 0.3531 0.5755 0.088 Uiso 1 1 calc R U . . .
H87C H 0.5829 0.2833 0.6461 0.088 Uiso 1 1 calc R U . . .
C91A C 0.1635(3) 0.88537(16) 0.45513(13) 0.0392(6) Uani 1 1 d . . . . .
C92A C 0.0551(3) 0.88300(16) 0.42010(14) 0.0427(7) Uani 1 1 d . . . . .
H92A H 0.0756 0.8852 0.3752 0.051 Uiso 1 1 calc R U . . .
C93A C -0.0809(3) 0.87750(17) 0.44947(14) 0.0447(7) Uani 1 1 d . . . . .
H93A H -0.1528 0.8777 0.4245 0.054 Uiso 1 1 calc R U . . .
C94A C -0.1117(3) 0.87176(16) 0.51577(14) 0.0398(6) Uani 1 1 d . . . . .
C95A C -0.0062(3) 0.87642(16) 0.55078(14) 0.0423(7) Uani 1 1 d . . . . .
H95A H -0.0273 0.8747 0.5955 0.051 Uiso 1 1 calc R U . . .
C96A C 0.1294(3) 0.88352(16) 0.52069(13) 0.0410(6) Uani 1 1 d . . . . .
H96A H 0.2004 0.8872 0.5450 0.049 Uiso 1 1 calc R U . . .
N1TA N -0.2508(2) 0.85657(13) 0.55029(11) 0.0412(5) Uani 1 1 d . . . . .
C2TA C -0.3536(3) 0.91324(17) 0.52827(14) 0.0430(7) Uani 1 1 d . . . . .
N3TA N -0.4798(2) 0.89363(14) 0.56711(11) 0.0433(6) Uani 1 1 d . . . . .
H3TA H -0.5450 0.9305 0.5551 0.052 Uiso 1 1 calc R U . . .
C4TA C -0.5171(3) 0.82206(17) 0.62350(14) 0.0446(7) Uani 1 1 d . . . . .
C5TA C -0.4047(3) 0.76472(17) 0.64314(14) 0.0455(7) Uani 1 1 d . . . . .
C6TA C -0.2802(3) 0.78440(16) 0.60676(13) 0.0442(7) Uani 1 1 d . . . . .
H6TA H -0.2074 0.7468 0.6203 0.053 Uiso 1 1 calc R U . . .
O7TA O -0.3318(2) 0.97666(11) 0.47771(10) 0.0498(5) Uani 1 1 d . . . . .
O8TA O -0.6363(2) 0.81103(13) 0.65198(10) 0.0519(5) Uani 1 1 d . . . . .
C9TA C -0.4346(4) 0.68436(19) 0.70293(15) 0.0582(8) Uani 1 1 d . . . . .
H9TA H -0.4683 0.6983 0.7427 0.087 Uiso 1 1 calc R U . . .
H9TB H -0.3502 0.6519 0.7098 0.087 Uiso 1 1 calc R U . . .
H9TC H -0.5048 0.6508 0.6950 0.087 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
C1A C2A 1.431(4) . ?
C1A C20A 1.406(4) . ?
C1A N21A 1.385(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.354(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.439(4) . ?
C4A C5A 1.416(4) . ?
C4A N21A 1.375(3) . ?
C5A C6A 1.412(4) . ?
C5A C91A 1.500(4) . ?
C6A C7A 1.457(4) . ?
C6A N22A 1.367(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.357(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.459(4) . ?
C9A C10A 1.404(4) . ?
C9A N22A 1.382(3) . ?
C10A C11A 1.402(4) . ?
C10A C31A 1.509(3) . ?
C11A C12A 1.436(4) . ?
C11A N23A 1.375(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.359(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.434(4) . ?
C14A C15A 1.405(4) . ?
C14A N23A 1.380(3) . ?
C15A C16A 1.406(4) . ?
C15A C51A 1.503(4) . ?
C16A C17A 1.442(4) . ?
C16A N24A 1.367(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.351(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.442(4) . ?
C19A C20A 1.409(4) . ?
C19A N24A 1.378(3) . ?
C20A C71A 1.508(4) . ?
N21A H21A 0.8800 . ?
N22A H22A 0.8800 . ?
N23A H23A 0.8800 . ?
N24A H24A 0.8800 . ?
C31A C32A 1.402(4) . ?
C31A C36A 1.389(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.399(4) . ?
C33A C34A 1.397(4) . ?
C33A C41A 1.533(4) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.401(4) . ?
C35A C36A 1.399(4) . ?
C35A C45A 1.538(4) . ?
C36A H36A 0.9500 . ?
C41A C42A 1.583(6) . ?
C41A C42B 1.578(12) . ?
C41A C43A 1.524(5) . ?
C41A C43B 1.566(13) . ?
C41A C44B 1.548(12) . ?
C41A C44A 1.516(5) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A C46A 1.541(5) . ?
C45A C47A 1.531(4) . ?
C45A C48A 1.537(5) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C51A C52A 1.383(4) . ?
C51A C56A 1.404(4) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.402(4) . ?
C53A C54A 1.394(4) . ?
C53A C61A 1.535(4) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.400(4) . ?
C55A C56A 1.391(4) . ?
C55A C65A 1.542(4) . ?
C56A H56A 0.9500 . ?
C61A C62A 1.526(5) . ?
C61A C63A 1.540(4) . ?
C61A C64A 1.534(5) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A C66A 1.538(4) . ?
C65A C67A 1.551(5) . ?
C65A C68A 1.525(5) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C71A C72A 1.392(4) . ?
C71A C76A 1.404(4) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.409(4) . ?
C73A C74A 1.397(4) . ?
C73A C80A 1.530(4) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.405(4) . ?
C75A C76A 1.402(4) . ?
C75A C84A 1.542(4) . ?
C76A H76A 0.9500 . ?
C80A C81A 1.544(4) . ?
C80A C82A 1.541(4) . ?
C80A C83A 1.538(4) . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C84A C85A 1.523(4) . ?
C84A C86A 1.528(4) . ?
C84A C87A 1.542(4) . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C91A C92A 1.406(4) . ?
C91A C96A 1.398(4) . ?
C92A H92A 0.9500 . ?
C92A C93A 1.383(4) . ?
C93A H93A 0.9500 . ?
C93A C94A 1.390(4) . ?
C94A C95A 1.391(4) . ?
C94A N1TA 1.442(3) . ?
C95A H95A 0.9500 . ?
C95A C96A 1.383(4) . ?
C96A H96A 0.9500 . ?
N1TA C2TA 1.386(4) . ?
N1TA C6TA 1.392(3) . ?
C2TA N3TA 1.371(3) . ?
C2TA O7TA 1.230(3) . ?
N3TA H3TA 0.8800 . ?
N3TA C4TA 1.396(3) . ?
C4TA C5TA 1.455(4) . ?
C4TA O8TA 1.227(3) . ?
C5TA C6TA 1.336(4) . ?
C5TA C9TA 1.512(4) . ?
C6TA H6TA 0.9500 . ?
C9TA H9TA 0.9800 . ?
C9TA H9TB 0.9800 . ?
C9TA H9TC 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
C20A C1A C2A 126.9(2) . . ?
N21A C1A C2A 107.2(2) . . ?
N21A C1A C20A 125.7(2) . . ?
C1A C2A H2A 125.8 . . ?
C3A C2A C1A 108.3(2) . . ?
C3A C2A H2A 125.8 . . ?
C2A C3A H3A 126.1 . . ?
C2A C3A C4A 107.8(2) . . ?
C4A C3A H3A 126.1 . . ?
C5A C4A C3A 125.6(2) . . ?
N21A C4A C3A 107.5(2) . . ?
N21A C4A C5A 126.9(2) . . ?
C4A C5A C91A 117.1(2) . . ?
C6A C5A C4A 124.6(2) . . ?
C6A C5A C91A 118.2(2) . . ?
C5A C6A C7A 123.4(2) . . ?
N22A C6A C5A 126.6(2) . . ?
N22A C6A C7A 109.8(2) . . ?
C6A C7A H7A 126.7 . . ?
C8A C7A C6A 106.7(2) . . ?
C8A C7A H7A 126.7 . . ?
C7A C8A H8A 126.3 . . ?
C7A C8A C9A 107.5(2) . . ?
C9A C8A H8A 126.3 . . ?
C10A C9A C8A 125.4(2) . . ?
N22A C9A C8A 108.8(2) . . ?
N22A C9A C10A 125.8(2) . . ?
C9A C10A C31A 118.9(2) . . ?
C11A C10A C9A 124.4(2) . . ?
C11A C10A C31A 116.7(2) . . ?
C10A C11A C12A 126.1(2) . . ?
N23A C11A C10A 126.1(2) . . ?
N23A C11A C12A 107.5(2) . . ?
C11A C12A H12A 126.0 . . ?
C13A C12A C11A 108.1(2) . . ?
C13A C12A H12A 126.0 . . ?
C12A C13A H13A 126.1 . . ?
C12A C13A C14A 107.7(2) . . ?
C14A C13A H13A 126.1 . . ?
C15A C14A C13A 126.2(2) . . ?
N23A C14A C13A 107.7(2) . . ?
N23A C14A C15A 126.0(2) . . ?
C14A C15A C16A 125.6(2) . . ?
C14A C15A C51A 117.7(2) . . ?
C16A C15A C51A 116.8(2) . . ?
C15A C16A C17A 123.4(2) . . ?
N24A C16A C15A 126.9(2) . . ?
N24A C16A C17A 109.6(2) . . ?
C16A C17A H17A 126.4 . . ?
C18A C17A C16A 107.1(2) . . ?
C18A C17A H17A 126.4 . . ?
C17A C18A H18A 126.4 . . ?
C17A C18A C19A 107.2(2) . . ?
C19A C18A H18A 126.4 . . ?
C20A C19A C18A 125.7(2) . . ?
N24A C19A C18A 109.2(2) . . ?
N24A C19A C20A 125.0(2) . . ?
C1A C20A C19A 124.3(2) . . ?
C1A C20A C71A 118.1(2) . . ?
C19A C20A C71A 117.6(2) . . ?
C1A N21A H21A 125.5 . . ?
C4A N21A C1A 109.0(2) . . ?
C4A N21A H21A 125.5 . . ?
C6A N22A C9A 107.2(2) . . ?
C6A N22A H22A 126.4 . . ?
C9A N22A H22A 126.4 . . ?
C11A N23A C14A 108.9(2) . . ?
C11A N23A H23A 125.5 . . ?
C14A N23A H23A 125.5 . . ?
C16A N24A C19A 106.8(2) . . ?
C16A N24A H24A 126.6 . . ?
C19A N24A H24A 126.6 . . ?
C32A C31A C10A 120.9(3) . . ?
C36A C31A C10A 119.3(3) . . ?
C36A C31A C32A 119.7(2) . . ?
C31A C32A H32A 119.6 . . ?
C33A C32A C31A 120.8(3) . . ?
C33A C32A H32A 119.6 . . ?
C32A C33A C41A 121.4(3) . . ?
C34A C33A C32A 117.7(3) . . ?
C34A C33A C41A 120.9(3) . . ?
C33A C34A H34A 118.5 . . ?
C33A C34A C35A 123.1(3) . . ?
C35A C34A H34A 118.5 . . ?
C34A C35A C45A 120.0(2) . . ?
C36A C35A C34A 117.4(3) . . ?
C36A C35A C45A 122.6(3) . . ?
C31A C36A C35A 121.4(3) . . ?
C31A C36A H36A 119.3 . . ?
C35A C36A H36A 119.3 . . ?
C33A C41A C42A 108.3(3) . . ?
C33A C41A C42B 105.9(6) . . ?
C33A C41A C43B 106.9(8) . . ?
C33A C41A C44B 110.4(9) . . ?
C43A C41A C33A 110.3(3) . . ?
C43A C41A C42A 108.3(4) . . ?
C43B C41A C42B 113.8(8) . . ?
C44B C41A C42B 111.7(8) . . ?
C44B C41A C43B 107.9(9) . . ?
C44A C41A C33A 113.7(3) . . ?
C44A C41A C42A 105.8(3) . . ?
C44A C41A C43A 110.1(4) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C42B H42D 109.5 . . ?
C41A C42B H42E 109.5 . . ?
C41A C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C43B H43D 109.5 . . ?
C41A C43B H43E 109.5 . . ?
C41A C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41A C44B H44A 109.5 . . ?
C41A C44B H44B 109.5 . . ?
C41A C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C41A C44A H44D 109.5 . . ?
C41A C44A H44E 109.5 . . ?
C41A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C35A C45A C46A 109.7(3) . . ?
C47A C45A C35A 110.6(3) . . ?
C47A C45A C46A 108.4(3) . . ?
C47A C45A C48A 107.8(3) . . ?
C48A C45A C35A 112.0(2) . . ?
C48A C45A C46A 108.2(3) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C52A C51A C15A 122.4(2) . . ?
C52A C51A C56A 119.2(3) . . ?
C56A C51A C15A 118.4(3) . . ?
C51A C52A H52A 119.1 . . ?
C51A C52A C53A 121.9(3) . . ?
C53A C52A H52A 119.1 . . ?
C52A C53A C61A 120.2(3) . . ?
C54A C53A C52A 117.1(3) . . ?
C54A C53A C61A 122.8(3) . . ?
C53A C54A H54A 118.5 . . ?
C53A C54A C55A 123.0(3) . . ?
C55A C54A H54A 118.5 . . ?
C54A C55A C65A 119.9(3) . . ?
C56A C55A C54A 117.8(3) . . ?
C56A C55A C65A 122.4(3) . . ?
C51A C56A H56A 119.5 . . ?
C55A C56A C51A 121.1(3) . . ?
C55A C56A H56A 119.5 . . ?
C53A C61A C63A 108.8(3) . . ?
C62A C61A C53A 109.7(2) . . ?
C62A C61A C63A 109.1(3) . . ?
C62A C61A C64A 107.4(3) . . ?
C64A C61A C53A 112.4(3) . . ?
C64A C61A C63A 109.4(3) . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61A C63A H63A 109.5 . . ?
C61A C63A H63B 109.5 . . ?
C61A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C61A C64A H64A 109.5 . . ?
C61A C64A H64B 109.5 . . ?
C61A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C55A C65A C67A 108.9(3) . . ?
C66A C65A C55A 108.8(2) . . ?
C66A C65A C67A 109.1(3) . . ?
C68A C65A C55A 112.9(3) . . ?
C68A C65A C66A 108.8(3) . . ?
C68A C65A C67A 108.3(3) . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C65A C67A H67A 109.5 . . ?
C65A C67A H67B 109.5 . . ?
C65A C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65A C68A H68A 109.5 . . ?
C65A C68A H68B 109.5 . . ?
C65A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C72A C71A C20A 119.0(2) . . ?
C72A C71A C76A 119.0(2) . . ?
C76A C71A C20A 122.0(2) . . ?
C71A C72A H72A 119.1 . . ?
C71A C72A C73A 121.9(2) . . ?
C73A C72A H72A 119.1 . . ?
C72A C73A C80A 119.3(2) . . ?
C74A C73A C72A 117.2(3) . . ?
C74A C73A C80A 123.4(2) . . ?
C73A C74A H74A 118.5 . . ?
C73A C74A C75A 122.9(2) . . ?
C75A C74A H74A 118.5 . . ?
C74A C75A C84A 120.7(2) . . ?
C76A C75A C74A 117.7(2) . . ?
C76A C75A C84A 121.6(3) . . ?
C71A C76A H76A 119.4 . . ?
C75A C76A C71A 121.2(3) . . ?
C75A C76A H76A 119.4 . . ?
C73A C80A C81A 110.2(2) . . ?
C73A C80A C82A 108.7(2) . . ?
C73A C80A C83A 112.8(2) . . ?
C82A C80A C81A 109.0(2) . . ?
C83A C80A C81A 107.3(2) . . ?
C83A C80A C82A 108.7(2) . . ?
C80A C81A H81A 109.5 . . ?
C80A C81A H81B 109.5 . . ?
C80A C81A H81C 109.5 . . ?
H81A C81A H81B 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
C80A C82A H82A 109.5 . . ?
C80A C82A H82B 109.5 . . ?
C80A C82A H82C 109.5 . . ?
H82A C82A H82B 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C80A C83A H83A 109.5 . . ?
C80A C83A H83B 109.5 . . ?
C80A C83A H83C 109.5 . . ?
H83A C83A H83B 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C75A C84A C87A 108.5(2) . . ?
C85A C84A C75A 112.1(2) . . ?
C85A C84A C86A 108.7(3) . . ?
C85A C84A C87A 107.9(3) . . ?
C86A C84A C75A 110.4(2) . . ?
C86A C84A C87A 109.2(2) . . ?
C84A C85A H85A 109.5 . . ?
C84A C85A H85B 109.5 . . ?
C84A C85A H85C 109.5 . . ?
H85A C85A H85B 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C84A C86A H86A 109.5 . . ?
C84A C86A H86B 109.5 . . ?
C84A C86A H86C 109.5 . . ?
H86A C86A H86B 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C84A C87A H87A 109.5 . . ?
C84A C87A H87B 109.5 . . ?
C84A C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C92A C91A C5A 120.7(2) . . ?
C96A C91A C5A 121.6(3) . . ?
C96A C91A C92A 117.6(3) . . ?
C91A C92A H92A 119.2 . . ?
C93A C92A C91A 121.6(3) . . ?
C93A C92A H92A 119.2 . . ?
C92A C93A H93A 120.2 . . ?
C92A C93A C94A 119.6(3) . . ?
C94A C93A H93A 120.2 . . ?
C93A C94A C95A 119.8(3) . . ?
C93A C94A N1TA 121.2(3) . . ?
C95A C94A N1TA 119.0(2) . . ?
C94A C95A H95A 119.9 . . ?
C96A C95A C94A 120.3(3) . . ?
C96A C95A H95A 119.9 . . ?
C91A C96A H96A 119.4 . . ?
C95A C96A C91A 121.1(3) . . ?
C95A C96A H96A 119.4 . . ?
C2TA N1TA C94A 120.8(2) . . ?
C2TA N1TA C6TA 120.3(2) . . ?
C6TA N1TA C94A 118.9(2) . . ?
N3TA C2TA N1TA 115.1(2) . . ?
O7TA C2TA N1TA 122.0(2) . . ?
O7TA C2TA N3TA 122.9(3) . . ?
C2TA N3TA H3TA 116.2 . . ?
C2TA N3TA C4TA 127.6(2) . . ?
C4TA N3TA H3TA 116.2 . . ?
N3TA C4TA C5TA 114.2(2) . . ?
O8TA C4TA N3TA 120.6(3) . . ?
O8TA C4TA C5TA 125.2(3) . . ?
C4TA C5TA C9TA 118.5(3) . . ?
C6TA C5TA C4TA 118.7(3) . . ?
C6TA C5TA C9TA 122.8(3) . . ?
N1TA C6TA H6TA 118.0 . . ?
C5TA C6TA N1TA 124.0(3) . . ?
C5TA C6TA H6TA 118.0 . . ?
C5TA C9TA H9TA 109.5 . . ?
C5TA C9TA H9TB 109.5 . . ?
C5TA C9TA H9TC 109.5 . . ?
H9TA C9TA H9TB 109.5 . . ?
H9TA C9TA H9TC 109.5 . . ?
H9TB C9TA H9TC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3TA H3TA O7TA 0.88 1.94 2.818(3) 172.0 2_476

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
C1A C2A C3A C4A -3.0(3) . . . . ?
C1A C20A C71A C72A -122.9(3) . . . . ?
C1A C20A C71A C76A 56.3(4) . . . . ?
C2A C1A C20A C19A 172.1(3) . . . . ?
C2A C1A C20A C71A -9.2(4) . . . . ?
C2A C1A N21A C4A -2.2(3) . . . . ?
C2A C3A C4A C5A -175.7(3) . . . . ?
C2A C3A C4A N21A 1.6(3) . . . . ?
C3A C4A C5A C6A 170.1(3) . . . . ?
C3A C4A C5A C91A -8.5(4) . . . . ?
C3A C4A N21A C1A 0.5(3) . . . . ?
C4A C5A C6A C7A -170.9(3) . . . . ?
C4A C5A C6A N22A 3.7(5) . . . . ?
C4A C5A C91A C92A -118.4(3) . . . . ?
C4A C5A C91A C96A 59.8(3) . . . . ?
C5A C4A N21A C1A 177.8(3) . . . . ?
C5A C6A C7A C8A 173.8(3) . . . . ?
C5A C6A N22A C9A -174.7(3) . . . . ?
C5A C91A C92A C93A 177.1(2) . . . . ?
C5A C91A C96A C95A -175.8(2) . . . . ?
C6A C5A C91A C92A 62.9(3) . . . . ?
C6A C5A C91A C96A -118.9(3) . . . . ?
C6A C7A C8A C9A 2.0(3) . . . . ?
C7A C6A N22A C9A 0.6(3) . . . . ?
C7A C8A C9A C10A 175.5(3) . . . . ?
C7A C8A C9A N22A -1.7(3) . . . . ?
C8A C9A C10A C11A -170.9(3) . . . . ?
C8A C9A C10A C31A 7.2(4) . . . . ?
C8A C9A N22A C6A 0.7(3) . . . . ?
C9A C10A C11A C12A 166.0(3) . . . . ?
C9A C10A C11A N23A -7.1(5) . . . . ?
C9A C10A C31A C32A -59.9(4) . . . . ?
C9A C10A C31A C36A 119.5(3) . . . . ?
C10A C9A N22A C6A -176.6(3) . . . . ?
C10A C11A C12A C13A -171.6(3) . . . . ?
C10A C11A N23A C14A 172.4(3) . . . . ?
C10A C31A C32A C33A 178.0(3) . . . . ?
C10A C31A C36A C35A -178.8(2) . . . . ?
C11A C10A C31A C32A 118.4(3) . . . . ?
C11A C10A C31A C36A -62.2(4) . . . . ?
C11A C12A C13A C14A -2.4(4) . . . . ?
C12A C11A N23A C14A -1.7(3) . . . . ?
C12A C13A C14A C15A -179.3(3) . . . . ?
C12A C13A C14A N23A 1.4(4) . . . . ?
C13A C14A C15A C16A 176.3(3) . . . . ?
C13A C14A C15A C51A -3.4(5) . . . . ?
C13A C14A N23A C11A 0.3(3) . . . . ?
C14A C15A C16A C17A -169.5(3) . . . . ?
C14A C15A C16A N24A 6.3(5) . . . . ?
C14A C15A C51A C52A 74.9(4) . . . . ?
C14A C15A C51A C56A -105.7(3) . . . . ?
C15A C14A N23A C11A -179.1(3) . . . . ?
C15A C16A C17A C18A 174.3(3) . . . . ?
C15A C16A N24A C19A -174.6(3) . . . . ?
C15A C51A C52A C53A 178.7(2) . . . . ?
C15A C51A C56A C55A -179.1(2) . . . . ?
C16A C15A C51A C52A -104.8(3) . . . . ?
C16A C15A C51A C56A 74.6(3) . . . . ?
C16A C17A C18A C19A 1.6(3) . . . . ?
C17A C16A N24A C19A 1.7(3) . . . . ?
C17A C18A C19A C20A 176.8(3) . . . . ?
C17A C18A C19A N24A -0.6(3) . . . . ?
C18A C19A C20A C1A -171.5(3) . . . . ?
C18A C19A C20A C71A 9.7(4) . . . . ?
C18A C19A N24A C16A -0.7(3) . . . . ?
C19A C20A C71A C72A 55.9(3) . . . . ?
C19A C20A C71A C76A -124.8(3) . . . . ?
C20A C1A C2A C3A -173.0(3) . . . . ?
C20A C1A N21A C4A 174.1(3) . . . . ?
C20A C19A N24A C16A -178.1(3) . . . . ?
C20A C71A C72A C73A 178.5(2) . . . . ?
C20A C71A C76A C75A -176.3(2) . . . . ?
N21A C1A C2A C3A 3.3(3) . . . . ?
N21A C1A C20A C19A -3.6(4) . . . . ?
N21A C1A C20A C71A 175.2(2) . . . . ?
N21A C4A C5A C6A -6.7(5) . . . . ?
N21A C4A C5A C91A 174.6(3) . . . . ?
N22A C6A C7A C8A -1.6(3) . . . . ?
N22A C9A C10A C11A 5.9(5) . . . . ?
N22A C9A C10A C31A -176.0(3) . . . . ?
N23A C11A C12A C13A 2.6(4) . . . . ?
N23A C14A C15A C16A -4.5(5) . . . . ?
N23A C14A C15A C51A 175.8(3) . . . . ?
N24A C16A C17A C18A -2.1(3) . . . . ?
N24A C19A C20A C1A 5.5(4) . . . . ?
N24A C19A C20A C71A -173.2(3) . . . . ?
C31A C10A C11A C12A -12.2(4) . . . . ?
C31A C10A C11A N23A 174.7(3) . . . . ?
C31A C32A C33A C34A 1.3(4) . . . . ?
C31A C32A C33A C41A -177.1(3) . . . . ?
C32A C31A C36A C35A 0.6(4) . . . . ?
C32A C33A C34A C35A -0.6(4) . . . . ?
C32A C33A C41A C42A 122.3(3) . . . . ?
C32A C33A C41A C42B -60.1(8) . . . . ?
C32A C33A C41A C43A -119.3(4) . . . . ?
C32A C33A C41A C43B 61.6(9) . . . . ?
C32A C33A C41A C44B 178.8(8) . . . . ?
C32A C33A C41A C44A 4.9(5) . . . . ?
C33A C34A C35A C36A -0.2(4) . . . . ?
C33A C34A C35A C45A -178.2(3) . . . . ?
C34A C33A C41A C42A -56.1(4) . . . . ?
C34A C33A C41A C42B 121.6(7) . . . . ?
C34A C33A C41A C43A 62.4(4) . . . . ?
C34A C33A C41A C43B -116.7(8) . . . . ?
C34A C33A C41A C44B 0.5(9) . . . . ?
C34A C33A C41A C44A -173.4(4) . . . . ?
C34A C35A C36A C31A 0.2(4) . . . . ?
C34A C35A C45A C46A 59.4(4) . . . . ?
C34A C35A C45A C47A -60.1(4) . . . . ?
C34A C35A C45A C48A 179.5(3) . . . . ?
C36A C31A C32A C33A -1.4(4) . . . . ?
C36A C35A C45A C46A -118.5(3) . . . . ?
C36A C35A C45A C47A 121.9(3) . . . . ?
C36A C35A C45A C48A 1.6(4) . . . . ?
C41A C33A C34A C35A 177.8(3) . . . . ?
C45A C35A C36A C31A 178.1(3) . . . . ?
C51A C15A C16A C17A 10.2(4) . . . . ?
C51A C15A C16A N24A -174.0(3) . . . . ?
C51A C52A C53A C54A 0.6(4) . . . . ?
C51A C52A C53A C61A 179.2(3) . . . . ?
C52A C51A C56A C55A 0.4(4) . . . . ?
C52A C53A C54A C55A -0.2(4) . . . . ?
C52A C53A C61A C62A 58.0(4) . . . . ?
C52A C53A C61A C63A -61.2(4) . . . . ?
C52A C53A C61A C64A 177.4(3) . . . . ?
C53A C54A C55A C56A -0.2(4) . . . . ?
C53A C54A C55A C65A 178.4(3) . . . . ?
C54A C53A C61A C62A -123.5(3) . . . . ?
C54A C53A C61A C63A 117.3(3) . . . . ?
C54A C53A C61A C64A -4.1(4) . . . . ?
C54A C55A C56A C51A 0.1(4) . . . . ?
C54A C55A C65A C66A -56.8(4) . . . . ?
C54A C55A C65A C67A 62.0(3) . . . . ?
C54A C55A C65A C68A -177.7(3) . . . . ?
C56A C51A C52A C53A -0.7(4) . . . . ?
C56A C55A C65A C66A 121.8(3) . . . . ?
C56A C55A C65A C67A -119.4(3) . . . . ?
C56A C55A C65A C68A 0.9(4) . . . . ?
C61A C53A C54A C55A -178.7(3) . . . . ?
C65A C55A C56A C51A -178.5(3) . . . . ?
C71A C72A C73A C74A -1.0(4) . . . . ?
C71A C72A C73A C80A 177.6(2) . . . . ?
C72A C71A C76A C75A 2.9(4) . . . . ?
C72A C73A C74A C75A 0.6(4) . . . . ?
C72A C73A C80A C81A 55.8(3) . . . . ?
C72A C73A C80A C82A -63.6(3) . . . . ?
C72A C73A C80A C83A 175.7(2) . . . . ?
C73A C74A C75A C76A 1.4(4) . . . . ?
C73A C74A C75A C84A 179.6(2) . . . . ?
C74A C73A C80A C81A -125.6(3) . . . . ?
C74A C73A C80A C82A 114.9(3) . . . . ?
C74A C73A C80A C83A -5.8(4) . . . . ?
C74A C75A C76A C71A -3.2(4) . . . . ?
C74A C75A C84A C85A 158.7(3) . . . . ?
C74A C75A C84A C86A 37.4(4) . . . . ?
C74A C75A C84A C87A -82.3(3) . . . . ?
C76A C71A C72A C73A -0.7(4) . . . . ?
C76A C75A C84A C85A -23.2(4) . . . . ?
C76A C75A C84A C86A -144.5(3) . . . . ?
C76A C75A C84A C87A 95.8(3) . . . . ?
C80A C73A C74A C75A -177.9(2) . . . . ?
C84A C75A C76A C71A 178.7(2) . . . . ?
C91A C5A C6A C7A 7.7(4) . . . . ?
C91A C5A C6A N22A -177.7(2) . . . . ?
C91A C92A C93A C94A -1.9(4) . . . . ?
C92A C91A C96A C95A 2.4(4) . . . . ?
C92A C93A C94A C95A 3.7(4) . . . . ?
C92A C93A C94A N1TA -173.1(2) . . . . ?
C93A C94A C95A C96A -2.5(4) . . . . ?
C93A C94A N1TA C2TA -61.5(4) . . . . ?
C93A C94A N1TA C6TA 119.3(3) . . . . ?
C94A C95A C96A C91A -0.6(4) . . . . ?
C94A N1TA C2TA N3TA -177.1(2) . . . . ?
C94A N1TA C2TA O7TA 2.4(4) . . . . ?
C94A N1TA C6TA C5TA 178.9(3) . . . . ?
C95A C94A N1TA C2TA 121.8(3) . . . . ?
C95A C94A N1TA C6TA -57.5(3) . . . . ?
C96A C91A C92A C93A -1.1(4) . . . . ?
N1TA C94A C95A C96A 174.3(2) . . . . ?
N1TA C2TA N3TA C4TA -3.4(4) . . . . ?
C2TA N1TA C6TA C5TA -0.3(4) . . . . ?
C2TA N3TA C4TA C5TA 2.5(4) . . . . ?
C2TA N3TA C4TA O8TA -177.0(3) . . . . ?
N3TA C4TA C5TA C6TA -0.3(4) . . . . ?
N3TA C4TA C5TA C9TA -178.9(3) . . . . ?
C4TA C5TA C6TA N1TA -0.6(4) . . . . ?
C6TA N1TA C2TA N3TA 2.1(4) . . . . ?
C6TA N1TA C2TA O7TA -178.3(3) . . . . ?
O7TA C2TA N3TA C4TA 177.1(3) . . . . ?
O8TA C4TA C5TA C6TA 179.1(3) . . . . ?
O8TA C4TA C5TA C9TA 0.5(5) . . . . ?
C9TA C5TA C6TA N1TA 177.9(3) . . . . ?

_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           2013-2
####################################################################### 
# 
# 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/. 
# 
# 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_porasa_sq
_database_code_depnum_ccdc_archive 'CCDC 1034261'
_audit_update_record             
;
2014-11-14 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
_nottingham_internal_coll_name   PORASA
_nottingham_internal_coll_number 11257
_nottingham_internal_coll_client AS/NRC
_nottingham_internal_coll_type   CUSTOM
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '11.0000, 44.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pczspa
_nottingham_internal_coll_date   29/05/2012
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 31/05/2012
_nottingham_internal_process_user pczspa
_nottingham_internal_solution_date 31/05/2012
_nottingham_internal_solution_user pczspa
_nottingham_internal_refinement_date 04/07/2014
_nottingham_internal_refinement_user pczspa
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user pczspa
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
Geometric similarity restraints have been applied to the 1,2 and 1,3
 distances of all tert-butyl groups and chloroform molecules (SAME).
 Rigid bond and similarity restraints have been applied to the
 anisotropic thermal displacement parameters of all atoms in the
 structure (RIGU, SIMU).

 Orientational disorder has been modelled in chloroform molecule
 C1C/C1D with their occupancies having been refine with a free
 variable (C1C occupancy 0.49(1)) and constrained to sum to unity.

 The locations of the pyrrolic nitrogen bound hydrogen atoms of the
 porphyrin ring could not be identified in an electron difference map
 and so were placed geometrically and refined using a riding model at
 half occupancy as disordered opposite pairs.

 PLATON SQUEEZE has been applied to the data to remove the scattering
 contribution from several disordered solvent moieties and produce a
 set of solvent-free diffraction intensities for the final cycles of
 refinement. A total of 175 electrons were removed from the unit cell,
 equating to around 1.5 chloroform molecules per formula unit:
 these have been included in the unit cell contents.
;
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 -0.500 0.000 0.000 603 175 '3(C H Cl3)'

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# start Validation Reply Form
_vrf_CHEMW03_porasa_sq           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Three disordered chloroform solvent molecules could not
 be sensibly modelled, and so were removed using PLATON SQUEEZE.
 These solvent molecules were included in the formula and the
 calculation of derived values such as Mr, F000, Mu and density.
;
_vrf_DIFMX01_porasa_sq           
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: Three disordered chloroform solvent molecules could not
 be sensibly modelled, and so were removed using PLATON SQUEEZE.
 These solvent molecules were included in the formula and the
 calculation of derived values such as Mr, F000, Mu and density.
;
_vrf_RFACR01_porasa_sq           
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: The crystals gave poor quality diffraction (broad
 spots) with a marked decrease in intensity beyond the limit
 of 1.2 A resolution. Multiple attempts were made to grow
 better diffracting samples without success.
;
_vrf_PLAT051_porasa_sq           
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 46.24 %
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: Three disordered chloroform solvent molecules could not
 be sensibly modelled, and so were removed using PLATON SQUEEZE.
 These solvent molecules were included in the formula and the
 calculation of derived values such as Mr, F000, Mu and density.
;
_vrf_PLAT019_porasa_sq           
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0 0.977 Why ?
RESPONSE: Three reflections (-2 0 7, -3 5 4, -2 1 1) were found to
 have (Fo**2 - Fc**2) / Sigma(Fo**2) < - 100.0 and so were omitted
 from the refinement resulting in slight incompleteness.
;
_vrf_PLAT084_porasa_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.38 Why ?
RESPONSE: The crystals gave poor quality diffraction (broad
 spots) with a marked decrease in intensity beyond the limit
 of 1.2 A resolution. Multiple attempts were made to grow
 better diffracting samples without success.
;
_vrf_PLAT097_porasa_sq           
;
PROBLEM: Large Reported Max. (Positive) Residual Density 1.90 eA-3
RESPONSE: Unmodelled electron denisty is adjacent to the chlorine
 atom of a disordered chloroform molecules. The peak is likely
 caused by a low occupancy unmodelled disorder component of this
 molecule.
;
# end Validation Reply Form
_audit_creation_date             2014-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C80 H86 N6 O3, 3(C H Cl3)'
_chemical_formula_sum            'C86 H92 Cl18 N6 O3'
_chemical_formula_weight         1895.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C85 H94 N6 O4 Cl12'
_chemical_oxdiff_usercomment     
'PORASA #11257 IN FOMBLIN FILM ON MICROMOUNT FOR AS/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'

_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                   15.4721(5)
_cell_length_b                   16.3717(5)
_cell_length_c                   19.0278(6)
_cell_angle_alpha                92.068(2)
_cell_angle_beta                 110.731(3)
_cell_angle_gamma                99.280(3)
_cell_volume                     4426.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20679
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.3542
_cell_measurement_theta_min      3.1961
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.516
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Numerical absorption correction based on gaussian integration over a multifaceted crystal model'
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.6697
_exptl_crystal_size_mid          0.4973
_exptl_crystal_size_min          0.4106
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52160
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.199
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -69.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877  125.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   72.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877  -77.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   49.00  114.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877   38.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00   64.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877  -57.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   11.00  112.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877   19.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   69.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   68.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega  110.00  152.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   30.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  146.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -15.0000  -30.0000 114

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   89.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   66.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00  101.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
 13 omega   48.00  136.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   66.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   75.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 16 omega   36.00   67.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  122.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -125.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 18 omega   37.00   69.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 19 omega   34.00   69.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 20 omega   55.00  121.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -125.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
 21 omega   47.00  109.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 22 omega   95.00  143.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   30.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00   77.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 24 omega   83.00  118.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 25 omega   54.00  106.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -125.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 26 omega   14.00  115.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877   77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 27 omega   14.00  115.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877   77.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 28 omega   14.00  115.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877   77.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 29 omega  -25.00   69.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877  -57.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 30 omega   19.00  112.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877   57.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 31 omega   83.00  158.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 32 omega   83.00  158.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
 33 omega   76.00  121.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   77.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 34 omega   80.00  158.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   61.0000  -30.0000 78
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0181544000
_diffrn_orient_matrix_UB_12      0.0092902000
_diffrn_orient_matrix_UB_13      0.0851492000
_diffrn_orient_matrix_UB_21      -0.0065554000
_diffrn_orient_matrix_UB_22      -0.0947800000
_diffrn_orient_matrix_UB_23      0.0014855000
_diffrn_orient_matrix_UB_31      0.1066259000
_diffrn_orient_matrix_UB_32      0.0107256000
_diffrn_orient_matrix_UB_33      0.0178532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12017
_reflns_number_total             15638
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46)'
_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    ?
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.579
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         15638
_refine_ls_number_restraints     1961
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1220
_refine_ls_restrained_S_all      1.589
_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          0.3579
_refine_ls_wR_factor_ref         0.3846
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C85-C75 \\sim C81-C73 \\sim C65-C55 \\sim C61-C53 \\sim C45-C35 \\sim C41-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C41, C42, C43, C44}
{C41, C42, C44, C43}
{C41, C44, C43, C42}
as
{C45, C46, C47, C48}
{C41, C42, C43, C44}
{C41, C42, C44, C43}
{C41, C44, C43, C42}
as
{C61, C62, C63, C64}
{C41, C42, C43, C44}
{C41, C42, C44, C43}
{C41, C44, C43, C42}
as
{C65, C66, C67, C68}
{C41, C42, C43, C44}
{C41, C42, C44, C43}
{C41, C44, C43, C42}
as
{C81, C82, C83, C84}
{C41, C42, C43, C44}
{C41, C42, C44, C43}
{C41, C44, C43, C42}
as
{C85, C86, C87, C88}
{C1A, Cl2A, Cl3A, Cl4A}
{C1A, Cl2A, Cl3A, Cl4A}
{C1A, Cl4A, Cl3A, Cl2A}
as
{C1B, Cl2B, Cl3B, Cl4B}
{C1A, Cl2A, Cl3A, Cl4A}
{C1A, Cl2A, Cl3A, Cl4A}
{C1A, Cl4A, Cl3A, Cl2A}
as
{C1C, Cl2C, Cl3C, Cl4C}
{C1A, Cl2A, Cl3A, Cl4A}
{C1A, Cl2A, Cl3A, Cl4A}
{C1A, Cl4A, Cl3A, Cl2A}
as
{C1D, Cl2D, Cl3D, Cl4D}
6. Others
 Sof(C1D)=Sof(H1D)=Sof(Cl2D)=Sof(Cl3D)=Sof(Cl4D)=1-FVAR(1)
 Sof(C1C)=Sof(H1C)=Sof(Cl2C)=Sof(Cl3C)=Sof(Cl4C)=FVAR(1)
 Fixed Sof: H21(0.5) H22(0.5) H23(0.5) H24(0.5)
7.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D)
7.b Me refined with riding coordinates:
 C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,
 H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C9T(H9TA,H9TB,H9TC)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 N21(H21), N22(H22), N23(H23), N24(H24), C32(H32), C34(H34), C36(H36), C52(H52),
  C54(H54), C56(H56), C72(H72), C74(H74), C76(H76), C92(H92), C93(H93),
 C95(H95), C96(H96), C6T(H6T), C13T(H13T), C14T(H14T), C15T(H15T), C16T(H16T),
 C17T(H17T)
7.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4454(3) -0.0863(2) 0.6814(2) 0.0302(7) Uani 1 1 d . . . . .
C2 C 0.4899(3) -0.1332(2) 0.6425(2) 0.0326(8) Uani 1 1 d . . . . .
H2 H 0.4748 -0.1916 0.6290 0.039 Uiso 1 1 calc R . . . .
C3 C 0.5567(3) -0.0789(2) 0.6288(2) 0.0312(8) Uani 1 1 d . . . . .
H3 H 0.5968 -0.0915 0.6036 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5544(3) 0.0025(2) 0.66052(19) 0.0295(7) Uani 1 1 d . . . . .
C5 C 0.6177(3) 0.0747(2) 0.6610(2) 0.0296(7) Uani 1 1 d . . . . .
C6 C 0.6253(3) 0.1532(2) 0.6969(2) 0.0306(7) Uani 1 1 d . . . . .
C7 C 0.6893(3) 0.2274(2) 0.6952(2) 0.0356(8) Uani 1 1 d . . . . .
H7 H 0.7347 0.2309 0.6718 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6725(3) 0.2908(2) 0.7331(2) 0.0373(8) Uani 1 1 d . . . . .
H8 H 0.7041 0.3471 0.7412 0.045 Uiso 1 1 calc R . . . .
C9 C 0.5987(3) 0.2583(2) 0.7589(2) 0.0326(8) Uani 1 1 d . . . . .
C10 C 0.5595(3) 0.3046(2) 0.7999(2) 0.0319(8) Uani 1 1 d . . . . .
C11 C 0.4914(3) 0.2696(2) 0.8285(2) 0.0322(8) Uani 1 1 d . . . . .
C12 C 0.4529(3) 0.3158(2) 0.8730(2) 0.0354(8) Uani 1 1 d . . . . .
H12 H 0.4681 0.3741 0.8872 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3907(3) 0.2591(3) 0.8903(2) 0.0379(8) Uani 1 1 d . . . . .
H13 H 0.3546 0.2701 0.9196 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3903(3) 0.1786(2) 0.8555(2) 0.0335(8) Uani 1 1 d . . . . .
C15 C 0.3304(3) 0.1062(2) 0.8589(2) 0.0335(8) Uani 1 1 d . . . . .
C16 C 0.3205(3) 0.0279(2) 0.8208(2) 0.0338(8) Uani 1 1 d . . . . .
C17 C 0.2559(3) -0.0455(3) 0.8222(2) 0.0382(8) Uani 1 1 d . . . . .
H17 H 0.2137 -0.0493 0.8485 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2664(3) -0.1082(3) 0.7789(2) 0.0376(8) Uani 1 1 d . . . . .
H18 H 0.2321 -0.1636 0.7688 0.045 Uiso 1 1 calc R . . . .
C19 C 0.3390(3) -0.0753(2) 0.7513(2) 0.0330(8) Uani 1 1 d . . . . .
C20 C 0.3748(3) -0.1202(2) 0.7075(2) 0.0305(7) Uani 1 1 d . . . . .
N21 N 0.4869(2) -0.00336(18) 0.69123(16) 0.0285(6) Uani 1 1 d . . . . .
H21 H 0.4724 0.0378 0.7132 0.034 Uiso 0.5 1 calc R . P A 1
N22 N 0.5726(2) 0.17470(19) 0.73651(17) 0.0315(7) Uani 1 1 d . . . . .
H22 H 0.5291 0.1404 0.7461 0.038 Uiso 0.5 1 calc R . P B 2
N23 N 0.4516(2) 0.1867(2) 0.81881(18) 0.0330(7) Uani 1 1 d . . . . .
H23 H 0.4636 0.1466 0.7937 0.040 Uiso 0.5 1 calc R . P C 1
N24 N 0.3686(2) 0.0079(2) 0.77683(18) 0.0322(7) Uani 1 1 d . . . . .
H24 H 0.4113 0.0424 0.7665 0.039 Uiso 0.5 1 calc R . P D 2
C31 C 0.5943(3) 0.3964(2) 0.8122(2) 0.0306(7) Uani 1 1 d . . . . .
C32 C 0.5837(3) 0.4419(2) 0.7490(2) 0.0317(8) Uani 1 1 d . . . . .
H32 H 0.5518 0.4138 0.6997 0.038 Uiso 1 1 calc R . . . .
C33 C 0.6184(3) 0.5259(2) 0.7570(2) 0.0317(8) Uani 1 1 d . . . . .
C34 C 0.6634(3) 0.5661(2) 0.8310(2) 0.0337(8) Uani 1 1 d . . . . .
H34 H 0.6872 0.6242 0.8376 0.040 Uiso 1 1 calc R . . . .
C35 C 0.6741(3) 0.5232(2) 0.8946(2) 0.0339(8) Uani 1 1 d . . . . .
C36 C 0.6399(3) 0.4382(2) 0.8836(2) 0.0336(8) Uani 1 1 d . . . . .
H36 H 0.6480 0.4078 0.9263 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6121(3) 0.5756(2) 0.6887(2) 0.0373(8) Uani 1 1 d . . . . .
C44 C 0.5621(4) 0.6483(3) 0.6913(3) 0.0547(12) Uani 1 1 d . . . . .
H44A H 0.4989 0.6270 0.6906 0.082 Uiso 1 1 calc GR . . . .
H44B H 0.5575 0.6792 0.6473 0.082 Uiso 1 1 calc GR . . . .
H44C H 0.5980 0.6854 0.7376 0.082 Uiso 1 1 calc GR . . . .
C43 C 0.7100(4) 0.6092(4) 0.6911(3) 0.0606(13) Uani 1 1 d . . . . .
H43A H 0.7472 0.6410 0.7402 0.091 Uiso 1 1 calc R . . . .
H43B H 0.7063 0.6457 0.6508 0.091 Uiso 1 1 calc R . . . .
H43C H 0.7400 0.5629 0.6840 0.091 Uiso 1 1 calc R . . . .
C42 C 0.5566(5) 0.5221(3) 0.6143(3) 0.0623(15) Uani 1 1 d . . . . .
H42A H 0.5882 0.4758 0.6103 0.094 Uiso 1 1 calc R . . . .
H42B H 0.5529 0.5559 0.5722 0.094 Uiso 1 1 calc R . . . .
H42C H 0.4930 0.5001 0.6125 0.094 Uiso 1 1 calc R . . . .
C45 C 0.7203(3) 0.5672(3) 0.9754(2) 0.0433(9) Uani 1 1 d . . . . .
C46 C 0.7543(5) 0.6605(3) 0.9769(3) 0.0655(15) Uani 1 1 d . . . . .
H46A H 0.8013 0.6692 0.9530 0.098 Uiso 1 1 calc R . . . .
H46B H 0.7826 0.6856 1.0294 0.098 Uiso 1 1 calc R . . . .
H46C H 0.7009 0.6864 0.9493 0.098 Uiso 1 1 calc R . . . .
C47 C 0.8035(3) 0.5271(3) 1.0205(3) 0.0538(12) Uani 1 1 d . . . . .
H47A H 0.7864 0.4665 1.0086 0.081 Uiso 1 1 calc R . . . .
H47B H 0.8192 0.5409 1.0747 0.081 Uiso 1 1 calc R . . . .
H47C H 0.8581 0.5481 1.0072 0.081 Uiso 1 1 calc R . . . .
C48 C 0.6471(4) 0.5567(3) 1.0131(2) 0.0486(10) Uani 1 1 d . . . . .
H48A H 0.5998 0.5908 0.9904 0.073 Uiso 1 1 calc R . . . .
H48B H 0.6783 0.5743 1.0673 0.073 Uiso 1 1 calc R . . . .
H48C H 0.6165 0.4981 1.0057 0.073 Uiso 1 1 calc R . . . .
C51 C 0.2728(3) 0.1110(3) 0.9065(2) 0.0365(8) Uani 1 1 d . . . . .
C52 C 0.1792(3) 0.1180(3) 0.8757(2) 0.0458(10) Uani 1 1 d . . . . .
H52 H 0.1510 0.1214 0.8229 0.055 Uiso 1 1 calc R . . . .
C53 C 0.1250(3) 0.1202(3) 0.9211(2) 0.0492(10) Uani 1 1 d . . . . .
C54 C 0.1691(3) 0.1176(3) 0.9986(2) 0.0403(9) Uani 1 1 d . . . . .
H54 H 0.1335 0.1194 1.0301 0.048 Uiso 1 1 calc R . . . .
C55 C 0.2629(3) 0.1126(3) 1.0308(2) 0.0402(9) Uani 1 1 d . . . . .
C56 C 0.3141(3) 0.1084(3) 0.9840(2) 0.0374(9) Uani 1 1 d . . . . .
H56 H 0.3784 0.1038 1.0054 0.045 Uiso 1 1 calc R . . . .
C61 C 0.0198(3) 0.1206(4) 0.8851(3) 0.0710(15) Uani 1 1 d . . . . .
C62 C 0.0036(4) 0.1850(5) 0.8296(5) 0.0814(19) Uani 1 1 d . . . . .
H62A H 0.0291 0.2407 0.8569 0.122 Uiso 1 1 calc R . . . .
H62B H -0.0640 0.1800 0.8016 0.122 Uiso 1 1 calc R . . . .
H62C H 0.0352 0.1763 0.7943 0.122 Uiso 1 1 calc R . . . .
C63 C -0.0275(5) 0.1246(7) 0.9426(5) 0.106(3) Uani 1 1 d . . . . .
H63A H -0.0267 0.0730 0.9672 0.160 Uiso 1 1 calc R . . . .
H63B H -0.0927 0.1314 0.9169 0.160 Uiso 1 1 calc R . . . .
H63C H 0.0064 0.1720 0.9807 0.160 Uiso 1 1 calc R . . . .
C64 C -0.0295(4) 0.0339(5) 0.8374(4) 0.087(2) Uani 1 1 d . . . . .
H64A H 0.0035 0.0219 0.8039 0.131 Uiso 1 1 calc R . . . .
H64B H -0.0951 0.0357 0.8072 0.131 Uiso 1 1 calc R . . . .
H64C H -0.0274 -0.0097 0.8716 0.131 Uiso 1 1 calc R . . . .
C65 C 0.3110(3) 0.1097(3) 1.1166(2) 0.0566(12) Uani 1 1 d . . . . .
C66 C 0.2537(5) 0.1414(6) 1.1598(3) 0.092(2) Uani 1 1 d . . . . .
H66A H 0.2278 0.1888 1.1366 0.139 Uiso 1 1 calc R . . . .
H66B H 0.2947 0.1587 1.2126 0.139 Uiso 1 1 calc R . . . .
H66C H 0.2022 0.0967 1.1579 0.139 Uiso 1 1 calc R . . . .
C67 C 0.3214(7) 0.0225(5) 1.1326(4) 0.103(3) Uani 1 1 d . . . . .
H67A H 0.2590 -0.0129 1.1173 0.155 Uiso 1 1 calc R . . . .
H67B H 0.3553 0.0212 1.1867 0.155 Uiso 1 1 calc R . . . .
H67C H 0.3567 0.0019 1.1041 0.155 Uiso 1 1 calc R . . . .
C68 C 0.4068(4) 0.1673(4) 1.1465(3) 0.0653(15) Uani 1 1 d . . . . .
H68A H 0.4471 0.1492 1.1216 0.098 Uiso 1 1 calc R . . . .
H68B H 0.4359 0.1653 1.2011 0.098 Uiso 1 1 calc R . . . .
H68C H 0.3989 0.2243 1.1360 0.098 Uiso 1 1 calc R . . . .
C71 C 0.3397(3) -0.2121(2) 0.6894(2) 0.0339(8) Uani 1 1 d . . . . .
C72 C 0.3545(3) -0.2636(3) 0.7479(2) 0.0373(9) Uani 1 1 d . . . . .
H72 H 0.3827 -0.2397 0.7989 0.045 Uiso 1 1 calc R . . . .
C73 C 0.3283(3) -0.3498(3) 0.7320(3) 0.0441(10) Uani 1 1 d . . . . .
C74 C 0.2863(3) -0.3825(3) 0.6573(3) 0.0448(10) Uani 1 1 d . . . . .
H74 H 0.2674 -0.4412 0.6463 0.054 Uiso 1 1 calc R . . . .
C75 C 0.2704(3) -0.3336(2) 0.5972(3) 0.0390(9) Uani 1 1 d . . . . .
C76 C 0.2973(3) -0.2474(2) 0.6149(2) 0.0338(8) Uani 1 1 d . . . . .
H76 H 0.2865 -0.2122 0.5752 0.041 Uiso 1 1 calc R . . . .
C81 C 0.3424(3) -0.4067(3) 0.7967(3) 0.0571(12) Uani 1 1 d . . . . .
C82 C 0.4059(6) -0.3596(5) 0.8735(4) 0.113(3) Uani 1 1 d . . . . .
H82A H 0.4696 -0.3419 0.8736 0.169 Uiso 1 1 calc R . . . .
H82B H 0.4078 -0.3961 0.9134 0.169 Uiso 1 1 calc R . . . .
H82C H 0.3808 -0.3106 0.8823 0.169 Uiso 1 1 calc R . . . .
C83 C 0.2480(4) -0.4406(3) 0.8013(3) 0.0569(12) Uani 1 1 d . . . . .
H83A H 0.2319 -0.4000 0.8315 0.085 Uiso 1 1 calc R . . . .
H83B H 0.2510 -0.4927 0.8251 0.085 Uiso 1 1 calc R . . . .
H83C H 0.1999 -0.4510 0.7503 0.085 Uiso 1 1 calc R . . . .
C84 C 0.3836(6) -0.4798(5) 0.7815(5) 0.099(2) Uani 1 1 d . . . . .
H84A H 0.3417 -0.5113 0.7334 0.149 Uiso 1 1 calc R . . . .
H84B H 0.3904 -0.5159 0.8223 0.149 Uiso 1 1 calc R . . . .
H84C H 0.4454 -0.4597 0.7787 0.149 Uiso 1 1 calc R . . . .
C85 C 0.2255(3) -0.3745(3) 0.5154(3) 0.0476(10) Uani 1 1 d . . . . .
C86 C 0.1232(3) -0.4129(3) 0.4993(3) 0.0566(12) Uani 1 1 d . . . . .
H86A H 0.1203 -0.4620 0.5270 0.085 Uiso 1 1 calc R . . . .
H86B H 0.0909 -0.4294 0.4450 0.085 Uiso 1 1 calc R . . . .
H86C H 0.0924 -0.3721 0.5155 0.085 Uiso 1 1 calc R . . . .
C87 C 0.2779(4) -0.4423(4) 0.5056(4) 0.0679(15) Uani 1 1 d . . . . .
H87A H 0.3344 -0.4174 0.4964 0.102 Uiso 1 1 calc R . . . .
H87B H 0.2370 -0.4823 0.4626 0.102 Uiso 1 1 calc R . . . .
H87C H 0.2960 -0.4710 0.5515 0.102 Uiso 1 1 calc R . . . .
C88 C 0.2265(4) -0.3117(3) 0.4583(3) 0.0608(13) Uani 1 1 d . . . . .
H88A H 0.1831 -0.2742 0.4582 0.091 Uiso 1 1 calc R . . . .
H88B H 0.2068 -0.3413 0.4079 0.091 Uiso 1 1 calc R . . . .
H88C H 0.2903 -0.2794 0.4722 0.091 Uiso 1 1 calc R . . . .
C91 C 0.6813(3) 0.0688(2) 0.6192(2) 0.0285(7) Uani 1 1 d . . . . .
C92 C 0.6456(3) 0.0579(2) 0.5403(2) 0.0333(8) Uani 1 1 d . . . . .
H92 H 0.5799 0.0522 0.5136 0.040 Uiso 1 1 calc R . . . .
C93 C 0.7046(3) 0.0555(3) 0.5011(2) 0.0343(8) Uani 1 1 d . . . . .
H93 H 0.6797 0.0485 0.4474 0.041 Uiso 1 1 calc R . . . .
C94 C 0.8005(3) 0.0631(2) 0.5397(2) 0.0285(7) Uani 1 1 d . . . . .
C95 C 0.8377(3) 0.0741(3) 0.6180(2) 0.0374(8) Uani 1 1 d . . . . .
H95 H 0.9035 0.0797 0.6446 0.045 Uiso 1 1 calc R . . . .
C96 C 0.7782(3) 0.0766(3) 0.6562(2) 0.0379(9) Uani 1 1 d . . . . .
H96 H 0.8036 0.0840 0.7099 0.045 Uiso 1 1 calc R . . . .
N1T N 0.8600(2) 0.05959(19) 0.49715(17) 0.0303(6) Uani 1 1 d . . . . .
C2T C 0.9321(3) 0.1272(2) 0.5068(2) 0.0327(8) Uani 1 1 d . . . . .
N3T N 0.9806(2) 0.1206(2) 0.45882(19) 0.0340(7) Uani 1 1 d . . . . .
C4T C 0.9646(3) 0.0557(2) 0.4036(2) 0.0337(8) Uani 1 1 d . . . . .
C5T C 0.8872(3) -0.0113(2) 0.3965(2) 0.0317(8) Uani 1 1 d . . . . .
C6T C 0.8404(3) -0.0061(2) 0.4428(2) 0.0289(7) Uani 1 1 d . . . . .
H6T H 0.7902 -0.0504 0.4382 0.035 Uiso 1 1 calc R . . . .
O7T O 0.9515(2) 0.18761(18) 0.55176(16) 0.0423(7) Uani 1 1 d . . . . .
O8T O 1.0155(2) 0.0588(2) 0.3673(2) 0.0477(7) Uani 1 1 d . . . . .
C9T C 0.8644(3) -0.0834(3) 0.3379(2) 0.0407(9) Uani 1 1 d . . . . .
H9TA H 0.8203 -0.0711 0.2898 0.061 Uiso 1 1 calc R . . . .
H9TB H 0.8358 -0.1334 0.3542 0.061 Uiso 1 1 calc R . . . .
H9TC H 0.9223 -0.0928 0.3315 0.061 Uiso 1 1 calc R . . . .
C10T C 1.0574(3) 0.1918(3) 0.4676(2) 0.0391(9) Uani 1 1 d . . . . .
O11T O 1.1331(2) 0.1923(2) 0.5138(2) 0.0565(9) Uani 1 1 d . . . . .
C12T C 1.0303(3) 0.2553(2) 0.4156(2) 0.0348(8) Uani 1 1 d . . . . .
C13T C 0.9381(3) 0.2544(3) 0.3702(3) 0.0416(9) Uani 1 1 d . . . . .
H13T H 0.8898 0.2110 0.3714 0.050 Uiso 1 1 calc R . . . .
C14T C 0.9155(3) 0.3164(3) 0.3231(3) 0.0473(10) Uani 1 1 d . . . . .
H14T H 0.8519 0.3157 0.2922 0.057 Uiso 1 1 calc R . . . .
C15T C 0.9857(3) 0.3795(3) 0.3209(3) 0.0496(11) Uani 1 1 d . . . . .
H15T H 0.9704 0.4221 0.2886 0.060 Uiso 1 1 calc R . . . .
C16T C 1.0779(3) 0.3798(3) 0.3660(3) 0.0463(10) Uani 1 1 d . . . . .
H16T H 1.1261 0.4227 0.3641 0.056 Uiso 1 1 calc R . . . .
C17T C 1.1012(3) 0.3192(3) 0.4135(2) 0.0406(9) Uani 1 1 d . . . . .
H17T H 1.1649 0.3205 0.4447 0.049 Uiso 1 1 calc R . . . .
C1A C 0.8769(7) 0.4808(6) 0.8396(4) 0.108(2) Uani 1 1 d . . . . .
H1A H 0.8115 0.4881 0.8325 0.129 Uiso 1 1 calc R . . . .
Cl4A Cl 0.9056(3) 0.4021(2) 0.90087(18) 0.1489(12) Uani 1 1 d . . . . .
Cl3A Cl 0.9514(3) 0.5743(2) 0.8776(2) 0.1624(14) Uani 1 1 d . . . . .
Cl2A Cl 0.87869(16) 0.44883(14) 0.75154(13) 0.0970(6) Uani 1 1 d . . . . .
C1B C 0.1065(4) 0.3226(3) 0.6735(3) 0.0689(15) Uani 1 1 d . . . . .
H1B H 0.0685 0.2684 0.6447 0.083 Uiso 1 1 calc R . . . .
Cl2B Cl 0.13472(14) 0.38669(9) 0.60978(8) 0.0819(5) Uani 1 1 d . . . . .
Cl3B Cl 0.03848(13) 0.36791(12) 0.71411(11) 0.0891(6) Uani 1 1 d . . . . .
Cl4B Cl 0.20808(12) 0.30218(8) 0.74368(9) 0.0783(5) Uani 1 1 d . . . . .
C1C C 0.3570(6) 0.2400(5) 0.5452(5) 0.0435(18) Uani 0.483(4) 1 d . . P E 1
H1C H 0.3002 0.2093 0.5030 0.052 Uiso 0.483(4) 1 calc R . P E 1
Cl2C Cl 0.3549(2) 0.3469(2) 0.5470(3) 0.0925(14) Uani 0.483(4) 1 d . . P E 1
Cl3C Cl 0.3579(2) 0.2038(3) 0.62965(18) 0.0859(13) Uani 0.483(4) 1 d . . P E 1
Cl4C Cl 0.4588(3) 0.2243(4) 0.5294(2) 0.1003(15) Uani 0.483(4) 1 d . . P E 1
C1D C 0.4312(8) 0.2426(6) 0.5818(6) 0.078(3) Uani 0.517(4) 1 d . . P E 2
H1D H 0.4913 0.2480 0.6263 0.093 Uiso 0.517(4) 1 calc R . P E 2
Cl2D Cl 0.4559(5) 0.2901(3) 0.5106(2) 0.131(2) Uani 0.517(4) 1 d . . P E 2
Cl3D Cl 0.3872(2) 0.13937(18) 0.5549(3) 0.0914(13) Uani 0.517(4) 1 d . . P E 2
Cl4D Cl 0.3556(2) 0.2974(3) 0.6079(3) 0.122(2) Uani 0.517(4) 1 d . . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.448(6) . ?
C1 C20 1.400(6) . ?
C1 N21 1.380(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.453(5) . ?
C4 C5 1.406(5) . ?
C4 N21 1.358(5) . ?
C5 C6 1.402(5) . ?
C5 C91 1.479(6) . ?
C6 C7 1.446(5) . ?
C6 N22 1.366(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.355(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.431(6) . ?
C9 C10 1.411(6) . ?
C9 N22 1.369(5) . ?
C10 C11 1.403(6) . ?
C10 C31 1.493(5) . ?
C11 C12 1.448(6) . ?
C11 N23 1.374(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.451(6) . ?
C14 C15 1.401(6) . ?
C14 N23 1.356(5) . ?
C15 C16 1.409(6) . ?
C15 C51 1.485(6) . ?
C16 C17 1.440(6) . ?
C16 N24 1.364(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.358(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.439(6) . ?
C19 C20 1.397(6) . ?
C19 N24 1.377(5) . ?
C20 C71 1.498(5) . ?
N21 H21 0.8800 . ?
N22 H22 0.8800 . ?
N23 H23 0.8800 . ?
N24 H24 0.8800 . ?
C31 C32 1.412(5) . ?
C31 C36 1.382(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(5) . ?
C33 C34 1.410(5) . ?
C33 C41 1.541(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(5) . ?
C35 C36 1.387(6) . ?
C35 C45 1.538(5) . ?
C36 H36 0.9500 . ?
C41 C44 1.529(6) . ?
C41 C43 1.510(6) . ?
C41 C42 1.522(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 C46 1.529(6) . ?
C45 C47 1.536(6) . ?
C45 C48 1.532(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 C52 1.383(6) . ?
C51 C56 1.390(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(7) . ?
C53 C54 1.394(6) . ?
C53 C61 1.527(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(6) . ?
C55 C56 1.391(6) . ?
C55 C65 1.541(5) . ?
C56 H56 0.9500 . ?
C61 C62 1.506(8) . ?
C61 C63 1.520(8) . ?
C61 C64 1.578(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.537(8) . ?
C65 C67 1.493(8) . ?
C65 C68 1.524(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C71 C72 1.396(5) . ?
C71 C76 1.391(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.396(6) . ?
C73 C74 1.382(7) . ?
C73 C81 1.545(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(6) . ?
C75 C76 1.398(5) . ?
C75 C85 1.537(6) . ?
C76 H76 0.9500 . ?
C81 C82 1.533(8) . ?
C81 C83 1.511(7) . ?
C81 C84 1.508(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.522(6) . ?
C85 C87 1.519(7) . ?
C85 C88 1.524(7) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C91 C92 1.397(5) . ?
C91 C96 1.394(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.373(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(5) . ?
C94 C95 1.387(5) . ?
C94 N1T 1.430(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.366(6) . ?
C96 H96 0.9500 . ?
N1T C2T 1.395(5) . ?
N1T C6T 1.381(5) . ?
C2T N3T 1.383(6) . ?
C2T O7T 1.209(5) . ?
N3T C4T 1.395(5) . ?
N3T C10T 1.483(5) . ?
C4T C5T 1.452(5) . ?
C4T O8T 1.214(5) . ?
C5T C6T 1.332(6) . ?
C5T C9T 1.501(6) . ?
C6T H6T 0.9500 . ?
C9T H9TA 0.9800 . ?
C9T H9TB 0.9800 . ?
C9T H9TC 0.9800 . ?
C10T O11T 1.188(5) . ?
C10T C12T 1.468(6) . ?
C12T C13T 1.379(6) . ?
C12T C17T 1.401(6) . ?
C13T H13T 0.9500 . ?
C13T C14T 1.385(6) . ?
C14T H14T 0.9500 . ?
C14T C15T 1.385(7) . ?
C15T H15T 0.9500 . ?
C15T C16T 1.379(7) . ?
C16T H16T 0.9500 . ?
C16T C17T 1.371(6) . ?
C17T H17T 0.9500 . ?
C1A H1A 1.0000 . ?
C1A Cl4A 1.773(9) . ?
C1A Cl3A 1.719(9) . ?
C1A Cl2A 1.748(9) . ?
C1B H1B 1.0000 . ?
C1B Cl2B 1.755(6) . ?
C1B Cl3B 1.745(7) . ?
C1B Cl4B 1.755(5) . ?
C1C H1C 1.0000 . ?
C1C Cl2C 1.754(8) . ?
C1C Cl3C 1.729(9) . ?
C1C Cl4C 1.760(9) . ?
C1D H1D 1.0000 . ?
C1D Cl2D 1.713(10) . ?
C1D Cl3D 1.703(11) . ?
C1D Cl4D 1.772(11) . ?

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
C20 C1 C2 125.4(3) . . ?
N21 C1 C2 108.9(3) . . ?
N21 C1 C20 125.6(4) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 H2 126.1 . . ?
C2 C3 H3 127.0 . . ?
C2 C3 C4 105.9(4) . . ?
C4 C3 H3 127.0 . . ?
C5 C4 C3 122.8(4) . . ?
N21 C4 C3 110.5(3) . . ?
N21 C4 C5 126.7(3) . . ?
C4 C5 C91 118.0(3) . . ?
C6 C5 C4 125.7(4) . . ?
C6 C5 C91 116.3(3) . . ?
C5 C6 C7 124.9(4) . . ?
N22 C6 C5 127.1(3) . . ?
N22 C6 C7 107.9(3) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(3) . . ?
C9 C8 H8 126.0 . . ?
C10 C9 C8 125.7(4) . . ?
N22 C9 C8 108.1(3) . . ?
N22 C9 C10 126.2(4) . . ?
C9 C10 C31 116.2(3) . . ?
C11 C10 C9 124.1(3) . . ?
C11 C10 C31 119.6(3) . . ?
C10 C11 C12 124.9(3) . . ?
N23 C11 C10 125.1(4) . . ?
N23 C11 C12 110.0(3) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 C11 106.4(3) . . ?
C13 C12 H12 126.8 . . ?
C12 C13 H13 126.6 . . ?
C12 C13 C14 106.8(4) . . ?
C14 C13 H13 126.6 . . ?
C15 C14 C13 122.2(4) . . ?
N23 C14 C13 110.1(3) . . ?
N23 C14 C15 127.7(4) . . ?
C14 C15 C16 125.0(4) . . ?
C14 C15 C51 118.4(4) . . ?
C16 C15 C51 116.6(3) . . ?
C15 C16 C17 124.6(4) . . ?
N24 C16 C15 127.0(4) . . ?
N24 C16 C17 108.4(3) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 H17 126.2 . . ?
C17 C18 H18 126.2 . . ?
C17 C18 C19 107.5(4) . . ?
C19 C18 H18 126.2 . . ?
C20 C19 C18 126.2(4) . . ?
N24 C19 C18 108.0(4) . . ?
N24 C19 C20 125.9(4) . . ?
C1 C20 C19 124.7(3) . . ?
C1 C20 C71 116.2(4) . . ?
C19 C20 C71 119.0(3) . . ?
C1 N21 H21 126.6 . . ?
C4 N21 C1 106.8(3) . . ?
C4 N21 H21 126.6 . . ?
C6 N22 C9 108.8(3) . . ?
C6 N22 H22 125.6 . . ?
C9 N22 H22 125.6 . . ?
C11 N23 H23 126.6 . . ?
C14 N23 C11 106.7(3) . . ?
C14 N23 H23 126.6 . . ?
C16 N24 C19 108.6(3) . . ?
C16 N24 H24 125.7 . . ?
C19 N24 H24 125.7 . . ?
C32 C31 C10 119.1(3) . . ?
C36 C31 C10 122.2(3) . . ?
C36 C31 C32 118.6(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 117.8(3) . . ?
C32 C33 C41 122.2(3) . . ?
C34 C33 C41 119.9(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1(3) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C45 122.3(3) . . ?
C36 C35 C34 117.9(3) . . ?
C36 C35 C45 119.7(3) . . ?
C31 C36 C35 122.0(3) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C44 C41 C33 109.9(3) . . ?
C43 C41 C33 109.4(3) . . ?
C43 C41 C44 109.0(4) . . ?
C43 C41 C42 109.2(4) . . ?
C42 C41 C33 111.7(3) . . ?
C42 C41 C44 107.6(4) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C45 C35 112.6(3) . . ?
C46 C45 C47 109.5(4) . . ?
C46 C45 C48 107.6(4) . . ?
C47 C45 C35 109.5(4) . . ?
C47 C45 C48 109.2(4) . . ?
C48 C45 C35 108.5(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C51 C15 121.8(3) . . ?
C52 C51 C56 119.1(4) . . ?
C56 C51 C15 119.1(4) . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.1(4) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C61 120.2(4) . . ?
C54 C53 C52 118.0(4) . . ?
C54 C53 C61 121.7(4) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 121.9(4) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 C56 118.6(4) . . ?
C54 C55 C65 121.5(4) . . ?
C56 C55 C65 119.9(4) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.2(4) . . ?
C55 C56 H56 119.4 . . ?
C53 C61 C64 107.8(5) . . ?
C62 C61 C53 109.6(5) . . ?
C62 C61 C63 115.7(6) . . ?
C62 C61 C64 106.1(5) . . ?
C63 C61 C53 113.2(5) . . ?
C63 C61 C64 103.7(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C55 111.2(4) . . ?
C67 C65 C55 109.5(5) . . ?
C67 C65 C66 109.4(6) . . ?
C67 C65 C68 110.3(5) . . ?
C68 C65 C55 110.6(4) . . ?
C68 C65 C66 105.8(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C72 C71 C20 119.6(4) . . ?
C76 C71 C20 120.8(3) . . ?
C76 C71 C72 119.5(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.5(4) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 C81 120.5(4) . . ?
C74 C73 C72 118.3(4) . . ?
C74 C73 C81 121.1(4) . . ?
C73 C74 H74 118.5 . . ?
C73 C74 C75 123.1(4) . . ?
C75 C74 H74 118.5 . . ?
C74 C75 C76 117.3(4) . . ?
C74 C75 C85 120.2(4) . . ?
C76 C75 C85 122.5(4) . . ?
C71 C76 C75 121.3(4) . . ?
C71 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C82 C81 C73 112.0(4) . . ?
C83 C81 C73 109.1(3) . . ?
C83 C81 C82 107.9(6) . . ?
C84 C81 C73 110.7(5) . . ?
C84 C81 C82 109.4(6) . . ?
C84 C81 C83 107.6(5) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C75 109.1(4) . . ?
C86 C85 C88 107.4(4) . . ?
C87 C85 C75 109.2(4) . . ?
C87 C85 C86 109.2(4) . . ?
C87 C85 C88 109.7(5) . . ?
C88 C85 C75 112.1(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C92 C91 C5 120.3(3) . . ?
C92 C91 C96 117.8(4) . . ?
C96 C91 C5 121.8(3) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.7(3) . . ?
C93 C92 H92 119.7 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0(3) . . ?
C94 C93 H93 120.0 . . ?
C93 C94 N1T 118.6(3) . . ?
C95 C94 C93 120.4(4) . . ?
C95 C94 N1T 121.0(3) . . ?
C94 C95 H95 120.6 . . ?
C96 C95 C94 118.9(3) . . ?
C96 C95 H95 120.6 . . ?
C91 C96 H96 118.9 . . ?
C95 C96 C91 122.2(3) . . ?
C95 C96 H96 118.9 . . ?
C2T N1T C94 118.5(3) . . ?
C6T N1T C94 120.2(3) . . ?
C6T N1T C2T 121.0(3) . . ?
N3T C2T N1T 114.0(3) . . ?
O7T C2T N1T 124.6(4) . . ?
O7T C2T N3T 121.4(3) . . ?
C2T N3T C4T 127.5(3) . . ?
C2T N3T C10T 115.2(3) . . ?
C4T N3T C10T 117.3(3) . . ?
N3T C4T C5T 114.8(4) . . ?
O8T C4T N3T 119.0(4) . . ?
O8T C4T C5T 126.1(4) . . ?
C4T C5T C9T 118.4(4) . . ?
C6T C5T C4T 118.3(3) . . ?
C6T C5T C9T 123.3(4) . . ?
N1T C6T H6T 117.8 . . ?
C5T C6T N1T 124.4(3) . . ?
C5T C6T H6T 117.8 . . ?
C5T C9T H9TA 109.5 . . ?
C5T C9T H9TB 109.5 . . ?
C5T C9T H9TC 109.5 . . ?
H9TA C9T H9TB 109.5 . . ?
H9TA C9T H9TC 109.5 . . ?
H9TB C9T H9TC 109.5 . . ?
O11T C10T N3T 118.8(4) . . ?
O11T C10T C12T 126.6(4) . . ?
C12T C10T N3T 114.5(3) . . ?
C13T C12T C10T 122.2(4) . . ?
C13T C12T C17T 119.7(4) . . ?
C17T C12T C10T 118.1(4) . . ?
C12T C13T H13T 119.9 . . ?
C12T C13T C14T 120.2(4) . . ?
C14T C13T H13T 119.9 . . ?
C13T C14T H14T 119.9 . . ?
C13T C14T C15T 120.1(4) . . ?
C15T C14T H14T 119.9 . . ?
C14T C15T H15T 120.3 . . ?
C16T C15T C14T 119.4(4) . . ?
C16T C15T H15T 120.3 . . ?
C15T C16T H16T 119.5 . . ?
C17T C16T C15T 121.1(4) . . ?
C17T C16T H16T 119.5 . . ?
C12T C17T H17T 120.3 . . ?
C16T C17T C12T 119.5(4) . . ?
C16T C17T H17T 120.3 . . ?
Cl4A C1A H1A 108.2 . . ?
Cl3A C1A H1A 108.2 . . ?
Cl3A C1A Cl4A 111.3(5) . . ?
Cl3A C1A Cl2A 111.6(5) . . ?
Cl2A C1A H1A 108.2 . . ?
Cl2A C1A Cl4A 109.4(5) . . ?
Cl2B C1B H1B 108.2 . . ?
Cl3B C1B H1B 108.2 . . ?
Cl3B C1B Cl2B 110.2(3) . . ?
Cl3B C1B Cl4B 110.5(3) . . ?
Cl4B C1B H1B 108.2 . . ?
Cl4B C1B Cl2B 111.4(4) . . ?
Cl2C C1C H1C 109.3 . . ?
Cl2C C1C Cl4C 108.1(5) . . ?
Cl3C C1C H1C 109.3 . . ?
Cl3C C1C Cl2C 110.7(5) . . ?
Cl3C C1C Cl4C 110.1(5) . . ?
Cl4C C1C H1C 109.3 . . ?
Cl2D C1D H1D 108.0 . . ?
Cl2D C1D Cl4D 107.8(7) . . ?
Cl3D C1D H1D 108.0 . . ?
Cl3D C1D Cl2D 110.4(6) . . ?
Cl3D C1D Cl4D 114.3(7) . . ?
Cl4D C1D H1D 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.8(4) . . . . ?
C1 C20 C71 C72 114.9(4) . . . . ?
C1 C20 C71 C76 -61.3(5) . . . . ?
C2 C1 C20 C19 173.5(3) . . . . ?
C2 C1 C20 C71 -3.5(5) . . . . ?
C2 C1 N21 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 176.4(3) . . . . ?
C2 C3 C4 N21 -0.9(4) . . . . ?
C3 C4 C5 C6 -173.5(3) . . . . ?
C3 C4 C5 C91 7.6(5) . . . . ?
C3 C4 N21 C1 0.7(4) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C4 C5 C6 N22 -1.2(6) . . . . ?
C4 C5 C91 C92 70.1(4) . . . . ?
C4 C5 C91 C96 -112.2(4) . . . . ?
C5 C4 N21 C1 -176.6(3) . . . . ?
C5 C6 C7 C8 177.1(4) . . . . ?
C5 C6 N22 C9 -176.7(3) . . . . ?
C5 C91 C92 C93 177.6(3) . . . . ?
C5 C91 C96 C95 -177.7(4) . . . . ?
C6 C5 C91 C92 -108.9(4) . . . . ?
C6 C5 C91 C96 68.8(5) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C6 N22 C9 0.9(4) . . . . ?
C7 C8 C9 C10 -179.1(4) . . . . ?
C7 C8 C9 N22 0.6(5) . . . . ?
C8 C9 C10 C11 -175.7(4) . . . . ?
C8 C9 C10 C31 4.5(6) . . . . ?
C8 C9 N22 C6 -0.9(4) . . . . ?
C9 C10 C11 C12 177.6(3) . . . . ?
C9 C10 C11 N23 -2.1(6) . . . . ?
C9 C10 C31 C32 58.8(5) . . . . ?
C9 C10 C31 C36 -118.8(4) . . . . ?
C10 C9 N22 C6 178.8(3) . . . . ?
C10 C11 C12 C13 -179.0(4) . . . . ?
C10 C11 N23 C14 179.4(3) . . . . ?
C10 C31 C32 C33 -176.9(4) . . . . ?
C10 C31 C36 C35 178.4(4) . . . . ?
C11 C10 C31 C32 -121.1(4) . . . . ?
C11 C10 C31 C36 61.4(5) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C11 N23 C14 -0.3(4) . . . . ?
C12 C13 C14 C15 -176.9(4) . . . . ?
C12 C13 C14 N23 0.7(4) . . . . ?
C13 C14 C15 C16 174.0(4) . . . . ?
C13 C14 C15 C51 -6.4(5) . . . . ?
C13 C14 N23 C11 -0.2(4) . . . . ?
C14 C15 C16 C17 -177.3(4) . . . . ?
C14 C15 C16 N24 2.4(6) . . . . ?
C14 C15 C51 C52 99.6(5) . . . . ?
C14 C15 C51 C56 -80.4(5) . . . . ?
C15 C14 N23 C11 177.1(4) . . . . ?
C15 C16 C17 C18 179.8(4) . . . . ?
C15 C16 N24 C19 179.0(4) . . . . ?
C15 C51 C52 C53 178.2(4) . . . . ?
C15 C51 C56 C55 -179.9(4) . . . . ?
C16 C15 C51 C52 -80.9(5) . . . . ?
C16 C15 C51 C56 99.1(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C16 N24 C19 -1.3(4) . . . . ?
C17 C18 C19 C20 176.8(4) . . . . ?
C17 C18 C19 N24 -2.0(4) . . . . ?
C18 C19 C20 C1 179.9(3) . . . . ?
C18 C19 C20 C71 -3.2(5) . . . . ?
C18 C19 N24 C16 2.0(4) . . . . ?
C19 C20 C71 C72 -62.2(5) . . . . ?
C19 C20 C71 C76 121.5(4) . . . . ?
C20 C1 C2 C3 -177.9(3) . . . . ?
C20 C1 N21 C4 177.3(3) . . . . ?
C20 C19 N24 C16 -176.8(3) . . . . ?
C20 C71 C72 C73 -175.5(4) . . . . ?
C20 C71 C76 C75 175.4(4) . . . . ?
N21 C1 C2 C3 -0.4(4) . . . . ?
N21 C1 C20 C19 -3.6(5) . . . . ?
N21 C1 C20 C71 179.4(3) . . . . ?
N21 C4 C5 C6 3.4(6) . . . . ?
N21 C4 C5 C91 -175.5(3) . . . . ?
N22 C6 C7 C8 -0.5(4) . . . . ?
N22 C9 C10 C11 4.7(6) . . . . ?
N22 C9 C10 C31 -175.1(3) . . . . ?
N23 C11 C12 C13 0.7(4) . . . . ?
N23 C14 C15 C16 -3.0(6) . . . . ?
N23 C14 C15 C51 176.5(3) . . . . ?
N24 C16 C17 C18 0.0(4) . . . . ?
N24 C19 C20 C1 -1.6(6) . . . . ?
N24 C19 C20 C71 175.3(3) . . . . ?
C31 C10 C11 C12 -2.5(6) . . . . ?
C31 C10 C11 N23 177.8(3) . . . . ?
C31 C32 C33 C34 -1.4(6) . . . . ?
C31 C32 C33 C41 176.6(4) . . . . ?
C32 C31 C36 C35 0.8(6) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C32 C33 C41 C44 124.3(4) . . . . ?
C32 C33 C41 C43 -116.1(5) . . . . ?
C32 C33 C41 C42 4.9(6) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C33 C34 C35 C45 -177.9(4) . . . . ?
C34 C33 C41 C44 -57.7(5) . . . . ?
C34 C33 C41 C43 61.9(5) . . . . ?
C34 C33 C41 C42 -177.1(4) . . . . ?
C34 C35 C36 C31 -1.6(6) . . . . ?
C34 C35 C45 C46 -1.6(7) . . . . ?
C34 C35 C45 C47 -123.6(5) . . . . ?
C34 C35 C45 C48 117.3(4) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
C36 C35 C45 C46 179.7(4) . . . . ?
C36 C35 C45 C47 57.7(5) . . . . ?
C36 C35 C45 C48 -61.4(5) . . . . ?
C41 C33 C34 C35 -177.4(4) . . . . ?
C45 C35 C36 C31 177.2(4) . . . . ?
C51 C15 C16 C17 3.1(5) . . . . ?
C51 C15 C16 N24 -177.2(3) . . . . ?
C51 C52 C53 C54 1.9(8) . . . . ?
C51 C52 C53 C61 -174.9(5) . . . . ?
C52 C51 C56 C55 0.1(6) . . . . ?
C52 C53 C54 C55 -0.4(8) . . . . ?
C52 C53 C61 C62 -48.2(8) . . . . ?
C52 C53 C61 C63 -179.0(7) . . . . ?
C52 C53 C61 C64 66.8(7) . . . . ?
C53 C54 C55 C56 -1.2(7) . . . . ?
C53 C54 C55 C65 -180.0(5) . . . . ?
C54 C53 C61 C62 135.1(6) . . . . ?
C54 C53 C61 C63 4.4(9) . . . . ?
C54 C53 C61 C64 -109.8(6) . . . . ?
C54 C55 C56 C51 1.3(6) . . . . ?
C54 C55 C65 C66 -18.6(7) . . . . ?
C54 C55 C65 C67 102.5(6) . . . . ?
C54 C55 C65 C68 -135.8(5) . . . . ?
C56 C51 C52 C53 -1.7(7) . . . . ?
C56 C55 C65 C66 162.6(5) . . . . ?
C56 C55 C65 C67 -76.3(6) . . . . ?
C56 C55 C65 C68 45.4(7) . . . . ?
C61 C53 C54 C55 176.3(5) . . . . ?
C65 C55 C56 C51 -179.9(4) . . . . ?
C71 C72 C73 C74 -0.9(6) . . . . ?
C71 C72 C73 C81 -178.5(4) . . . . ?
C72 C71 C76 C75 -0.9(6) . . . . ?
C72 C73 C74 C75 1.1(7) . . . . ?
C72 C73 C81 C82 -13.0(7) . . . . ?
C72 C73 C81 C83 106.4(5) . . . . ?
C72 C73 C81 C84 -135.4(6) . . . . ?
C73 C74 C75 C76 -1.1(7) . . . . ?
C73 C74 C75 C85 178.5(4) . . . . ?
C74 C73 C81 C82 169.5(6) . . . . ?
C74 C73 C81 C83 -71.0(6) . . . . ?
C74 C73 C81 C84 47.1(6) . . . . ?
C74 C75 C76 C71 1.0(6) . . . . ?
C74 C75 C85 C86 69.1(5) . . . . ?
C74 C75 C85 C87 -50.2(6) . . . . ?
C74 C75 C85 C88 -172.0(4) . . . . ?
C76 C71 C72 C73 0.8(6) . . . . ?
C76 C75 C85 C86 -111.3(5) . . . . ?
C76 C75 C85 C87 129.3(5) . . . . ?
C76 C75 C85 C88 7.6(6) . . . . ?
C81 C73 C74 C75 178.6(4) . . . . ?
C85 C75 C76 C71 -178.6(4) . . . . ?
C91 C5 C6 C7 0.6(5) . . . . ?
C91 C5 C6 N22 177.8(3) . . . . ?
C91 C92 C93 C94 0.5(6) . . . . ?
C92 C91 C96 C95 0.0(6) . . . . ?
C92 C93 C94 C95 -0.6(6) . . . . ?
C92 C93 C94 N1T 179.5(3) . . . . ?
C93 C94 C95 C96 0.4(6) . . . . ?
C93 C94 N1T C2T 121.7(4) . . . . ?
C93 C94 N1T C6T -52.4(5) . . . . ?
C94 C95 C96 C91 -0.1(6) . . . . ?
C94 N1T C2T N3T -175.1(3) . . . . ?
C94 N1T C2T O7T 3.9(5) . . . . ?
C94 N1T C6T C5T 174.5(3) . . . . ?
C95 C94 N1T C2T -58.2(5) . . . . ?
C95 C94 N1T C6T 127.7(4) . . . . ?
C96 C91 C92 C93 -0.2(6) . . . . ?
N1T C94 C95 C96 -179.7(4) . . . . ?
N1T C2T N3T C4T 0.4(5) . . . . ?
N1T C2T N3T C10T 179.7(3) . . . . ?
C2T N1T C6T C5T 0.5(5) . . . . ?
C2T N3T C4T C5T 0.6(5) . . . . ?
C2T N3T C4T O8T -178.2(3) . . . . ?
C2T N3T C10T O11T 85.8(5) . . . . ?
C2T N3T C10T C12T -94.9(4) . . . . ?
N3T C4T C5T C6T -1.1(5) . . . . ?
N3T C4T C5T C9T 179.4(3) . . . . ?
N3T C10T C12T C13T 8.9(6) . . . . ?
N3T C10T C12T C17T -172.1(4) . . . . ?
C4T N3T C10T O11T -94.8(5) . . . . ?
C4T N3T C10T C12T 84.5(5) . . . . ?
C4T C5T C6T N1T 0.6(5) . . . . ?
C6T N1T C2T N3T -1.0(5) . . . . ?
C6T N1T C2T O7T 178.0(4) . . . . ?
O7T C2T N3T C4T -178.6(4) . . . . ?
O7T C2T N3T C10T 0.7(5) . . . . ?
O8T C4T C5T C6T 177.6(4) . . . . ?
O8T C4T C5T C9T -1.9(6) . . . . ?
C9T C5T C6T N1T -180.0(3) . . . . ?
C10T N3T C4T C5T -178.7(3) . . . . ?
C10T N3T C4T O8T 2.5(5) . . . . ?
C10T C12T C13T C14T 178.8(4) . . . . ?
C10T C12T C17T C16T -179.4(4) . . . . ?
O11T C10T C12T C13T -171.9(5) . . . . ?
O11T C10T C12T C17T 7.2(7) . . . . ?
C12T C13T C14T C15T 0.4(8) . . . . ?
C13T C12T C17T C16T -0.3(7) . . . . ?
C13T C14T C15T C16T 0.0(8) . . . . ?
C14T C15T C16T C17T -0.6(8) . . . . ?
C15T C16T C17T C12T 0.8(7) . . . . ?
C17T C12T C13T C14T -0.2(7) . . . . ?

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
3 2 -12 0.3357 2.9999 2.0002 -12.0000 -0.9487 -0.2271 0.1271
0 2 -12 0.3038 -0.0001 2.0001 -11.9998 -1.0032 -0.2074 -0.1928
10 -1 -1 0.2248 10.0001 -0.9999 -1.0009 0.0870 0.0277 1.0377
1 -2 11 0.3110 1.0001 -2.0001 10.9997 0.9362 0.1994 0.2816
-6 -1 12 0.2942 -5.9999 -1.0002 12.0003 0.9036 0.1520 -0.4362
-9 1 -2 0.2002 -9.0001 0.9999 -1.9992 -0.3243 -0.0387 -0.9846
0 -10 -1 0.2013 0.0001 -10.0001 -1.0003 -0.1781 0.9463 -0.1251
-9 -1 2 0.2422 -9.0000 -1.0002 2.0007 -0.0023 0.1568 -0.9346
4 9 0 0.2179 3.9999 9.0001 -0.0001 0.1562 -0.8793 0.5230
-2 11 1 0.1856 -2.0001 11.0001 1.0005 0.1511 -1.0280 -0.0774
-6 -7 1 0.2181 -5.9999 -7.0002 1.0003 -0.0888 0.7043 -0.6970
-8 8 2 0.2631 -8.0001 7.9999 2.0009 0.0995 -0.7028 -0.7315
10 -1 -2 0.2344 10.0001 -0.9998 -2.0008 0.0019 0.0262 1.0198
-4 8 -5 0.2185 -4.0001 8.0001 -4.9993 -0.4240 -0.7394 -0.4300
1 9 -7 0.2822 0.9999 9.0001 -6.9997 -0.4943 -0.8700 0.0782
0 -9 7 0.2689 0.0002 -9.0001 6.9996 0.5124 0.8634 0.0285
-1 -7 -7 0.2566 -1.0000 -7.0000 -7.0000 -0.6792 0.6596 -0.3067
-7 -3 -3 0.1810 -7.0000 -3.0001 -2.9995 -0.4104 0.3258 -0.8321
7 -7 -8 0.3753 7.0001 -6.9999 -8.0007 -0.6192 0.6057 0.5285
-2 8 8 0.2820 -2.0000 8.0000 8.0003 0.7192 -0.7332 0.0154
0 7 8 0.2568 -0.0000 7.0000 8.0001 0.7462 -0.6516 0.2179
-7 1 -5 0.1796 -7.0001 0.9999 -4.9993 -0.5435 -0.0563 -0.8249
7 -9 1 0.2701 7.0002 -9.0000 0.9991 0.1285 0.8086 0.6677
6 4 4 0.2294 6.0000 4.0001 3.9996 0.4866 -0.4125 0.7541

_olex2_exptl_crystal_mounting_method 'micromount in fomblin'
_olex2_submission_special_instructions 'No special instructions were received'
