# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_all-R_cycHC8_TBAPF6
_database_code_depnum_ccdc_archive 'CCDC 1514736'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6SC05058A 2016
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

_audit_creation_date             2016-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H96 N16 O8, C16 H36 N, F6 P, 1.75(C H4 O)'
_chemical_formula_sum            'C81.75 H139 F6 N17 O9.75 P'
_chemical_formula_weight         1661.06
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H132 F6 N17 O8 P1'
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.2513(2)
_cell_length_b                   20.7166(3)
_cell_length_c                   21.07611(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8842.22(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15046
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      72.6030
_cell_measurement_theta_min      3.6880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3582
_exptl_crystal_size_max          0.2794
_exptl_crystal_size_mid          0.2509
_exptl_crystal_size_min          0.0706
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27726
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         73.435
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   33.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega   26.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013 -125.0000  150.0000 72

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00  138.00   1.0000   72.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  -77.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
  4 omega   94.00  168.00   1.0000   72.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818  125.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00  175.00   1.0000   72.5000
omega____ theta____ kappa____ phi______ frames
    -      105.0818    0.0000   30.0000 158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0685850000
_diffrn_orient_matrix_UB_12      0.0073934000
_diffrn_orient_matrix_UB_13      0.0308268000
_diffrn_orient_matrix_UB_21      -0.0171541000
_diffrn_orient_matrix_UB_22      0.0695940000
_diffrn_orient_matrix_UB_23      0.0194937000
_diffrn_orient_matrix_UB_31      -0.0280215000
_diffrn_orient_matrix_UB_32      -0.0250438000
_diffrn_orient_matrix_UB_33      0.0634084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                15770
_reflns_number_total             16875
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
Mercury CSD 3.3 (Macrae, C. F., et al. (2006). J. Appl. Cryst. 39, 453-457)
POV-Ray 3.7 (Persistence of Vision Pty. Ltd. (2004)) 
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 6603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         16875
_refine_ls_number_restraints     2444
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.010
_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)+(0.0591P)²+1.3139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H3S-O1A
 1.859 with sigma of 0.01
 H2S-O1C
 1.862 with sigma of 0.01
 H1S-O2S
 1.922 with sigma of 0.01
 C3T-C4T \\sim C7T-C8T \\sim C11T-C12T \\sim C15T-C16T \\sim C3X-C4X \\sim
C7X-C8X \\sim C11X-C12X ~
 C15X-C16X
 with sigma of 0.01
 C1S-O1S \\sim O2S-C2S \\sim O3S-C3S
 with sigma of 0.01
3. Rigid bond restraints
 C5X, C6X, C7X, C8X
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3S, C3S, O2S, C2S, O1S, C1S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N1T \\sim C1T \\sim C2T \\sim C3T \\sim C4T \\sim C5T \\sim C6T \\sim C7T \\sim
C8T \\sim C9T \\sim C10T \\sim C11T \\sim C12T \\sim C13T \\sim C14T \\sim C15T
\\sim C16T \\sim N1X \\sim C1X \\sim C2X \\sim C3X \\sim C4X \\sim C5X \\sim
C6X \\sim C7X \\sim C8X \\sim C9X \\sim C10X \\sim C11X \\sim C12X \\sim C13X
\\sim C14X \\sim C15X \\sim C16X: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02
O3S \\sim C3S \\sim O2S \\sim C2S: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C8X) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
5. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C1B, C2B, C3B, C4B, C5B, C6B, C7B,
 C8B, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, C1D, C2D, C3D, C4D, C5D, C6D, C7D,
  C8D, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8E, C2F, C1F, C6F, C5F, C4F, C3F,
 C7F, C8F, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G, C1H, C2H, C3H, C4H, C5H, C6H,
  C7H, C8H, C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T, C9T, C10T, C11T, C12T, C13T,
  C14T, C15T, C16T, C1X, C2X, C3X, C4X, C5X, C6X, C7X, C8X, C9X, C10X, C11X,
 C12X, C13X, C14X, C15X, C16X, C3S, C2S, C1S, N1A, N2A, N1B, N2B, N1C, N2C, N1D,
  N2D, N1E, N2E, N1F, N2F, N1G, N2G, N1H, N2H, N1T, N1X, O1A, O1B, O1C, O1D,
 O1E, O1F, O1G, O1H, O3S, O2S, O1S, F1, F2, F3, F4, F5, F6, P1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1F, N2F, N1F, C2F, C1F, C6F, C5F, C4F, C3F, C7F, C8F} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A}
{O1F, N1F, N2F, C1F, C2F, C3F, C4F, C5F, C6F, C7F, C8F} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1B, N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B}
{O1F, N2F, N1F, C2F, C1F, C6F, C5F, C4F, C3F, C7F, C8F} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1C, N1C, N2C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C}
{O1F, N1F, N2F, C1F, C2F, C3F, C4F, C5F, C6F, C7F, C8F} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1D, N1D, N2D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D}
{O1F, N2F, N1F, C2F, C1F, C6F, C5F, C4F, C3F, C7F, C8F} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1E, N1E, N2E, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8E}
{O1F, N1F, N2F, C2F, C1F, C6F, C5F, C4F, C3F, C7F, C8F} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1G, N1G, N2G, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G}
{O1F, N1F, N2F, C1F, C2F, C3F, C4F, C5F, C6F, C7F, C8F} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1H, N1H, N2H, C1H, C2H, C3H, C4H, C5H, C6H, C7H, C8H}
{N1T, C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T, C9T, C10T, C11T, C12T, C13T,
C14T, C15T, C16T} sigma for 1-2: 0.01, 1-3: 0.02
as
{N1X, C1X, C2X, C3X, C4X, C5X, C6X, C7X, C8X, C9X, C10X, C11X, C12X, C13X,
C14X, C15X, C16X}
{O1S, C1S} sigma for 1-2: 0.01, 1-3: 0.02
{O3S, C3S} sigma for 1-2: 0.01, 1-3: 0.02
as
{O2S, C2S}
7. Others
 Sof(O3S)=Sof(H3S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=1-FVAR(1)
 Sof(O2S)=Sof(H2S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=FVAR(1)
 Sof(N1X)=Sof(C1X)=Sof(H1XA)=Sof(H1XB)=Sof(C2X)=Sof(H2XA)=Sof(H2XB)=Sof(C3X)=
 Sof(H3XA)=Sof(H3XB)=Sof(C4X)=Sof(H4XA)=Sof(H4XB)=Sof(H4XC)=Sof(C5X)=Sof(H5XA)=
 Sof(H5XB)=Sof(C6X)=Sof(H6XA)=Sof(H6XB)=Sof(C7X)=Sof(H7XA)=Sof(H7XB)=Sof(C8X)=
 Sof(H8XA)=Sof(H8XB)=Sof(H8XC)=Sof(C9X)=Sof(H9XA)=Sof(H9XB)=Sof(C10X)=Sof(H10C)=
 Sof(H10D)=Sof(C11X)=Sof(H11C)=Sof(H11D)=Sof(C12X)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13X)=Sof(H13C)=Sof(H13D)=Sof(C14X)=Sof(H14C)=Sof(H14D)=
 Sof(C15X)=Sof(H15C)=Sof(H15D)=Sof(C16X)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(N1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(H4TC)=Sof(C5T)=Sof(H5TA)=
 Sof(H5TB)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(C8T)=
 Sof(H8TA)=Sof(H8TB)=Sof(H8TC)=Sof(C9T)=Sof(H9TA)=Sof(H9TB)=Sof(C10T)=Sof(H10A)=
 Sof(H10B)=Sof(C11T)=Sof(H11A)=Sof(H11B)=Sof(C12T)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13T)=Sof(H13A)=Sof(H13B)=Sof(C14T)=Sof(H14A)=Sof(H14B)=
 Sof(C15T)=Sof(H15A)=Sof(H15B)=Sof(C16T)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
 Fixed Sof: O1S(0.75) H1S(0.75) C1S(0.75) H1SA(0.75) H1SB(0.75) H1SC(0.75)
8.a Ternary CH refined with riding coordinates:
 C1A(H1A), C2A(H2A), C1B(H1B), C2B(H2B), C1C(H1C), C2C(H2C), C1D(H1D),
 C2D(H2D), C1E(H1E), C2E(H2E), C2F(H2F), C1F(H1F), C1G(H1G), C2G(H2G), C1H(H1H),
  C2H(H2H)
8.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C8A(H8AA,
 H8AB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB),
 C8B(H8BA,H8BB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB),
  C8C(H8CA,H8CB), C3D(H3DA,H3DB), C4D(H4DA,H4DB), C5D(H5DA,H5DB), C6D(H6DA,
 H6DB), C8D(H8DA,H8DB), C3E(H3EA,H3EB), C4E(H4EA,H4EB), C5E(H5EA,H5EB),
 C6E(H6EA,H6EB), C8E(H8EA,H8EB), C6F(H6FA,H6FB), C5F(H5FA,H5FB), C4F(H4FA,H4FB),
  C3F(H3FA,H3FB), C8F(H8FA,H8FB), C3G(H3GA,H3GB), C4G(H4GA,H4GB), C5G(H5GA,
 H5GB), C6G(H6GA,H6GB), C8G(H8GA,H8GB), C3H(H3HA,H3HB), C4H(H4HA,H4HB),
 C5H(H5HA,H5HB), C6H(H6HA,H6HB), C8H(H8HA,H8HB), C1T(H1TA,H1TB), C2T(H2TA,H2TB),
  C3T(H3TA,H3TB), C5T(H5TA,H5TB), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C9T(H9TA,
 H9TB), C10T(H10A,H10B), C11T(H11A,H11B), C13T(H13A,H13B), C14T(H14A,H14B),
 C15T(H15A,H15B), C1X(H1XA,H1XB), C2X(H2XA,H2XB), C3X(H3XA,H3XB), C5X(H5XA,
 H5XB), C6X(H6XA,H6XB), C7X(H7XA,H7XB), C9X(H9XA,H9XB), C10X(H10C,H10D),
 C11X(H11C,H11D), C13X(H13C,H13D), C14X(H14C,H14D), C15X(H15C,H15D)
8.c Tetrahedral OH refined with riding coordinates:
 O3S(H3S)
8.d Idealised Me refined as rotating group:
 C4T(H4TA,H4TB,H4TC), C8T(H8TA,H8TB,H8TC), C12T(H12A,H12B,H12C), C16T(H16A,
 H16B,H16C), C4X(H4XA,H4XB,H4XC), C8X(H8XA,H8XB,H8XC), C12X(H12D,H12E,H12F),
 C16X(H16D,H16E,H16F), C3S(H3SA,H3SB,H3SC), C2S(H2SA,H2SB,H2SC), C1S(H1SA,H1SB,
 H1SC)
8.e Idealised tetrahedral OH refined as rotating group:
 O2S(H2S), O1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.96098(13) 0.59730(12) 0.46503(13) 0.0671(7) Uani 1 1 d D U . . .
N1A N 0.89270(12) 0.60624(11) 0.37638(12) 0.0473(5) Uani 1 1 d D U . . .
N2A N 0.98492(12) 0.54799(12) 0.36881(13) 0.0517(6) Uani 1 1 d D U . . .
C1A C 0.90170(14) 0.59290(13) 0.30910(14) 0.0464(6) Uani 1 1 d D U . . .
H1A H 0.9280 0.6289 0.2901 0.056 Uiso 1 1 calc R . . . .
C2A C 0.94526(13) 0.53319(13) 0.31230(14) 0.0442(6) Uani 1 1 d D U . . .
H2A H 0.9167 0.4951 0.3220 0.053 Uiso 1 1 calc R . . . .
C3A C 0.97778(15) 0.52242(16) 0.24828(16) 0.0558(7) Uani 1 1 d D U . . .
H3AA H 1.0075 0.4845 0.2499 0.067 Uiso 1 1 calc R . . . .
H3AB H 1.0040 0.5607 0.2359 0.067 Uiso 1 1 calc R . . . .
C4A C 0.92144(17) 0.51090(17) 0.20072(15) 0.0579(8) Uani 1 1 d D U . . .
H4AA H 0.9404 0.5065 0.1576 0.069 Uiso 1 1 calc R . . . .
H4AB H 0.8991 0.4698 0.2113 0.069 Uiso 1 1 calc R . . . .
C5A C 0.87004(18) 0.56536(16) 0.20028(14) 0.0569(8) Uani 1 1 d D U . . .
H5AA H 0.8332 0.5530 0.1719 0.068 Uiso 1 1 calc R . . . .
H5AB H 0.8906 0.6049 0.1828 0.068 Uiso 1 1 calc R . . . .
C6A C 0.84230(14) 0.58032(15) 0.26684(13) 0.0475(6) Uani 1 1 d D U . . .
H6AA H 0.8133 0.6187 0.2654 0.057 Uiso 1 1 calc R . . . .
H6AB H 0.8164 0.5432 0.2830 0.057 Uiso 1 1 calc R . . . .
C7A C 0.94738(15) 0.58535(13) 0.40936(16) 0.0527(7) Uani 1 1 d D U . . .
C8A C 1.03622(15) 0.50616(15) 0.39368(18) 0.0564(8) Uani 1 1 d D U . . .
H8AA H 1.0512 0.5237 0.4349 0.068 Uiso 1 1 calc R . . . .
H8AB H 1.0744 0.5075 0.3643 0.068 Uiso 1 1 calc R . . . .
O1B O 0.74420(11) 0.71793(9) 0.33194(10) 0.0502(5) Uani 1 1 d D U . . .
N1B N 0.78560(11) 0.64476(10) 0.40538(11) 0.0425(5) Uani 1 1 d D U . . .
N2B N 0.67802(12) 0.66839(10) 0.40827(10) 0.0399(5) Uani 1 1 d D U . . .
C1B C 0.76033(15) 0.61931(12) 0.46530(12) 0.0435(6) Uani 1 1 d D U . . .
H1B H 0.7647 0.6537 0.4983 0.052 Uiso 1 1 calc R . . . .
C2B C 0.68780(13) 0.61197(12) 0.44927(11) 0.0390(5) Uani 1 1 d D U . . .
H2B H 0.6821 0.5721 0.4231 0.047 Uiso 1 1 calc R . . . .
C3B C 0.64777(17) 0.60473(14) 0.50957(12) 0.0498(7) Uani 1 1 d D U . . .
H3BA H 0.6002 0.6002 0.4996 0.060 Uiso 1 1 calc R . . . .
H3BB H 0.6538 0.6428 0.5373 0.060 Uiso 1 1 calc R . . . .
C4B C 0.67382(17) 0.54335(15) 0.54241(13) 0.0533(7) Uani 1 1 d D U . . .
H4BA H 0.6514 0.5386 0.5839 0.064 Uiso 1 1 calc R . . . .
H4BB H 0.6621 0.5054 0.5162 0.064 Uiso 1 1 calc R . . . .
C5B C 0.74865(17) 0.54354(15) 0.55320(13) 0.0551(8) Uani 1 1 d D U . . .
H5BA H 0.7622 0.5011 0.5704 0.066 Uiso 1 1 calc R . . . .
H5BB H 0.7596 0.5768 0.5853 0.066 Uiso 1 1 calc R . . . .
C6B C 0.78822(16) 0.55726(14) 0.49198(13) 0.0476(6) Uani 1 1 d D U . . .
H6BA H 0.8358 0.5623 0.5017 0.057 Uiso 1 1 calc R . . . .
H6BB H 0.7828 0.5215 0.4613 0.057 Uiso 1 1 calc R . . . .
C7B C 0.73697(14) 0.68101(11) 0.37714(12) 0.0416(5) Uani 1 1 d D U . . .
C8B C 0.85456(15) 0.66123(14) 0.39791(16) 0.0513(7) Uani 1 1 d D U . . .
H8BA H 0.8723 0.6765 0.4390 0.062 Uiso 1 1 calc R . . . .
H8BB H 0.8588 0.6968 0.3668 0.062 Uiso 1 1 calc R . . . .
O1C O 0.50266(11) 0.61509(11) 0.42670(10) 0.0547(5) Uani 1 1 d D U . . .
N1C N 0.51991(11) 0.54454(10) 0.34339(10) 0.0392(5) Uani 1 1 d D U . . .
N2C N 0.58090(11) 0.63372(10) 0.34789(10) 0.0402(5) Uani 1 1 d D U . . .
C1C C 0.55247(12) 0.55064(13) 0.28160(12) 0.0393(5) Uani 1 1 d D U . . .
H1C H 0.5234 0.5769 0.2532 0.047 Uiso 1 1 calc R . . . .
C2C C 0.61146(12) 0.59165(12) 0.30020(11) 0.0353(5) Uani 1 1 d D U . . .
H2C H 0.6444 0.5633 0.3220 0.042 Uiso 1 1 calc R . . . .
C3C C 0.64381(14) 0.62032(14) 0.24220(12) 0.0456(6) Uani 1 1 d D U . . .
H3CA H 0.6819 0.6476 0.2544 0.055 Uiso 1 1 calc R . . . .
H3CB H 0.6119 0.6470 0.2181 0.055 Uiso 1 1 calc R . . . .
C4C C 0.66685(14) 0.56228(16) 0.20224(12) 0.0491(7) Uani 1 1 d D U . . .
H4CA H 0.6867 0.5783 0.1623 0.059 Uiso 1 1 calc R . . . .
H4CB H 0.7015 0.5386 0.2259 0.059 Uiso 1 1 calc R . . . .
C5C C 0.61027(16) 0.51574(18) 0.18630(13) 0.0542(7) Uani 1 1 d D U . . .
H5CA H 0.6283 0.4783 0.1628 0.065 Uiso 1 1 calc R . . . .
H5CB H 0.5783 0.5380 0.1583 0.065 Uiso 1 1 calc R . . . .
C6C C 0.57397(14) 0.49134(14) 0.24571(12) 0.0428(6) Uani 1 1 d D U . . .
H6CA H 0.5352 0.4650 0.2336 0.051 Uiso 1 1 calc R . . . .
H6CB H 0.6038 0.4646 0.2721 0.051 Uiso 1 1 calc R . . . .
C7C C 0.53174(13) 0.59934(13) 0.37767(12) 0.0419(6) Uani 1 1 d D U . . .
C8C C 0.61533(15) 0.68574(12) 0.37977(14) 0.0452(6) Uani 1 1 d D U . . .
H8CA H 0.5862 0.7032 0.4134 0.054 Uiso 1 1 calc R . . . .
H8CB H 0.6231 0.7208 0.3487 0.054 Uiso 1 1 calc R . . . .
O1D O 0.41448(9) 0.40247(11) 0.27509(10) 0.0505(5) Uani 1 1 d D U . . .
N1D N 0.47746(10) 0.43869(11) 0.35946(10) 0.0402(5) Uani 1 1 d D U . . .
N2D N 0.45592(11) 0.33344(11) 0.35235(11) 0.0431(5) Uani 1 1 d D U . . .
C1D C 0.49839(12) 0.41010(12) 0.41985(12) 0.0391(5) Uani 1 1 d D U . . .
H1D H 0.4602 0.4113 0.4499 0.047 Uiso 1 1 calc R . . . .
C2D C 0.50915(13) 0.34082(12) 0.39928(12) 0.0397(5) Uani 1 1 d D U . . .
H2D H 0.5523 0.3385 0.3763 0.048 Uiso 1 1 calc R . . . .
C3D C 0.51313(15) 0.29700(14) 0.45671(14) 0.0465(6) Uani 1 1 d D U . . .
H3DA H 0.5190 0.2515 0.4435 0.056 Uiso 1 1 calc R . . . .
H3DB H 0.4724 0.3004 0.4825 0.056 Uiso 1 1 calc R . . . .
C4D C 0.57344(16) 0.32057(14) 0.49471(14) 0.0484(7) Uani 1 1 d D U . . .
H4DA H 0.5770 0.2949 0.5342 0.058 Uiso 1 1 calc R . . . .
H4DB H 0.6139 0.3127 0.4694 0.058 Uiso 1 1 calc R . . . .
C5D C 0.57012(16) 0.39234(14) 0.51207(13) 0.0475(6) Uani 1 1 d D U . . .
H5DA H 0.6120 0.4050 0.5329 0.057 Uiso 1 1 calc R . . . .
H5DB H 0.5339 0.3991 0.5429 0.057 Uiso 1 1 calc R . . . .
C6D C 0.55856(14) 0.43620(13) 0.45380(12) 0.0406(6) Uani 1 1 d D U . . .
H6DA H 0.5509 0.4813 0.4674 0.049 Uiso 1 1 calc R . . . .
H6DB H 0.5975 0.4353 0.4254 0.049 Uiso 1 1 calc R . . . .
C7D C 0.44628(12) 0.39298(14) 0.32374(12) 0.0417(6) Uani 1 1 d D U . . .
C8D C 0.46122(13) 0.50617(13) 0.35318(14) 0.0443(6) Uani 1 1 d D U . . .
H8DA H 0.4383 0.5210 0.3920 0.053 Uiso 1 1 calc R . . . .
H8DB H 0.4308 0.5121 0.3168 0.053 Uiso 1 1 calc R . . . .
O1E O 0.51024(11) 0.16137(11) 0.36049(12) 0.0569(5) Uani 1 1 d D U . . .
N1E N 0.59034(11) 0.18612(11) 0.28492(12) 0.0455(5) Uani 1 1 d D U . . .
N2E N 0.49773(11) 0.24425(11) 0.28693(12) 0.0455(5) Uani 1 1 d D U . . .
C1E C 0.58877(13) 0.22295(14) 0.22578(13) 0.0462(6) Uani 1 1 d D U . . .
H1E H 0.5662 0.1962 0.1928 0.055 Uiso 1 1 calc R . . . .
C2E C 0.54314(13) 0.27783(14) 0.24398(13) 0.0432(6) Uani 1 1 d D U . . .
H2E H 0.5689 0.3101 0.2691 0.052 Uiso 1 1 calc R . . . .
C3E C 0.51788(16) 0.31040(18) 0.18447(14) 0.0559(7) Uani 1 1 d D U . . .
H3EA H 0.4867 0.3455 0.1953 0.067 Uiso 1 1 calc R . . . .
H3EB H 0.4950 0.2789 0.1568 0.067 Uiso 1 1 calc R . . . .
C4E C 0.57947(17) 0.33779(19) 0.15092(15) 0.0610(8) Uani 1 1 d D U . . .
H4EA H 0.5659 0.3572 0.1100 0.073 Uiso 1 1 calc R . . . .
H4EB H 0.5986 0.3725 0.1774 0.073 Uiso 1 1 calc R . . . .
C5E C 0.63286(17) 0.28649(18) 0.13829(14) 0.0591(8) Uani 1 1 d D U . . .
H5EA H 0.6163 0.2558 0.1060 0.071 Uiso 1 1 calc R . . . .
H5EB H 0.6725 0.3079 0.1207 0.071 Uiso 1 1 calc R . . . .
C6E C 0.65260(14) 0.24886(15) 0.19784(14) 0.0492(7) Uani 1 1 d D U . . .
H6EA H 0.6827 0.2130 0.1868 0.059 Uiso 1 1 calc R . . . .
H6EB H 0.6751 0.2775 0.2286 0.059 Uiso 1 1 calc R . . . .
C7E C 0.53041(13) 0.19377(13) 0.31574(15) 0.0468(6) Uani 1 1 d D U . . .
C8E C 0.44183(13) 0.27441(15) 0.31794(15) 0.0465(6) Uani 1 1 d D U . . .
H8EA H 0.4224 0.2429 0.3479 0.056 Uiso 1 1 calc R . . . .
H8EB H 0.4080 0.2840 0.2854 0.056 Uiso 1 1 calc R . . . .
O1F O 0.74345(11) 0.09649(10) 0.22049(10) 0.0512(5) Uani 1 1 d D U . . .
N1F N 0.69261(11) 0.13497(11) 0.31154(11) 0.0435(5) Uani 1 1 d D U . . .
N2F N 0.79854(11) 0.10575(11) 0.31660(11) 0.0416(5) Uani 1 1 d D U . . .
C2F C 0.78378(14) 0.14046(12) 0.37579(12) 0.0420(6) Uani 1 1 d D U . . .
H2F H 0.7938 0.1873 0.3696 0.050 Uiso 1 1 calc R . . . .
C1F C 0.70928(14) 0.13174(13) 0.37882(13) 0.0456(6) Uani 1 1 d D U . . .
H1F H 0.6999 0.0870 0.3941 0.055 Uiso 1 1 calc R . . . .
C6F C 0.67876(18) 0.17855(16) 0.42494(14) 0.0570(8) Uani 1 1 d D U . . .
H6FA H 0.6301 0.1737 0.4257 0.068 Uiso 1 1 calc R . . . .
H6FB H 0.6897 0.2236 0.4132 0.068 Uiso 1 1 calc R . . . .
C5F C 0.7087(2) 0.1613(2) 0.49003(16) 0.0739(11) Uani 1 1 d D U . . .
H5FA H 0.6932 0.1929 0.5219 0.089 Uiso 1 1 calc R . . . .
H5FB H 0.6926 0.1181 0.5030 0.089 Uiso 1 1 calc R . . . .
C4F C 0.7840(2) 0.1607(2) 0.48963(15) 0.0720(10) Uani 1 1 d D U . . .
H4FA H 0.7998 0.1452 0.5314 0.086 Uiso 1 1 calc R . . . .
H4FB H 0.8000 0.2056 0.4841 0.086 Uiso 1 1 calc R . . . .
C3F C 0.81437(18) 0.11834(17) 0.43741(14) 0.0591(8) Uani 1 1 d D U . . .
H3FA H 0.8629 0.1239 0.4362 0.071 Uiso 1 1 calc R . . . .
H3FB H 0.8043 0.0723 0.4452 0.071 Uiso 1 1 calc R . . . .
C7F C 0.74477(13) 0.11137(12) 0.27640(13) 0.0419(5) Uani 1 1 d D U . . .
C8F C 0.62545(14) 0.12600(14) 0.28969(17) 0.0526(7) Uani 1 1 d D U . . .
H8FA H 0.6261 0.1048 0.2476 0.063 Uiso 1 1 calc R . . . .
H8FB H 0.6019 0.0971 0.3195 0.063 Uiso 1 1 calc R . . . .
O1G O 0.96298(11) 0.15195(10) 0.37285(10) 0.0503(5) Uani 1 1 d D U . . .
N1G N 0.90014(11) 0.15965(10) 0.28115(10) 0.0381(4) Uani 1 1 d D U . . .
N2G N 0.95471(10) 0.24655(10) 0.31465(9) 0.0342(4) Uani 1 1 d D U . . .
C1G C 0.93330(13) 0.26037(12) 0.24975(11) 0.0379(5) Uani 1 1 d D U . . .
H1G H 0.9687 0.2460 0.2199 0.046 Uiso 1 1 calc R . . . .
C2G C 0.87514(14) 0.21416(12) 0.24395(11) 0.0396(5) Uani 1 1 d D U . . .
H2G H 0.8364 0.2332 0.2666 0.047 Uiso 1 1 calc R . . . .
C3G C 0.8573(2) 0.20566(17) 0.17472(14) 0.0625(9) Uani 1 1 d D U . . .
H3GA H 0.8205 0.1745 0.1700 0.075 Uiso 1 1 calc R . . . .
H3GB H 0.8957 0.1897 0.1503 0.075 Uiso 1 1 calc R . . . .
C4G C 0.8364(2) 0.27311(18) 0.15130(17) 0.0731(11) Uani 1 1 d D U . . .
H4GA H 0.8266 0.2708 0.1053 0.088 Uiso 1 1 calc R . . . .
H4GB H 0.7952 0.2859 0.1733 0.088 Uiso 1 1 calc R . . . .
C5G C 0.8892(2) 0.32527(18) 0.16264(15) 0.0667(10) Uani 1 1 d D U . . .
H5GA H 0.9276 0.3166 0.1348 0.080 Uiso 1 1 calc R . . . .
H5GB H 0.8709 0.3679 0.1507 0.080 Uiso 1 1 calc R . . . .
C6G C 0.91293(15) 0.32802(13) 0.23195(12) 0.0445(6) Uani 1 1 d D U . . .
H6GA H 0.9508 0.3580 0.2361 0.053 Uiso 1 1 calc R . . . .
H6GB H 0.8769 0.3432 0.2600 0.053 Uiso 1 1 calc R . . . .
C7G C 0.94153(12) 0.18288(12) 0.32785(12) 0.0367(5) Uani 1 1 d D U . . .
C8G C 0.86464(14) 0.09985(12) 0.29064(14) 0.0424(6) Uani 1 1 d D U . . .
H8GA H 0.8909 0.0722 0.3194 0.051 Uiso 1 1 calc R . . . .
H8GB H 0.8616 0.0773 0.2493 0.051 Uiso 1 1 calc R . . . .
O1H O 1.06785(9) 0.40082(10) 0.31134(11) 0.0519(5) Uani 1 1 d D U . . .
N1H N 0.99330(10) 0.33990(10) 0.36914(9) 0.0364(4) Uani 1 1 d D U . . .
N2H N 1.01716(11) 0.43917(12) 0.40281(12) 0.0460(5) Uani 1 1 d D U . . .
C1H C 0.96551(13) 0.34545(12) 0.43286(11) 0.0380(5) Uani 1 1 d D U . . .
H1H H 0.9994 0.3309 0.4642 0.046 Uiso 1 1 calc R . . . .
C2H C 0.95829(13) 0.41832(13) 0.43785(12) 0.0412(6) Uani 1 1 d D U . . .
H2H H 0.9185 0.4315 0.4130 0.049 Uiso 1 1 calc R . . . .
C3H C 0.94700(17) 0.43676(16) 0.50666(13) 0.0557(8) Uani 1 1 d D U . . .
H3HA H 0.9437 0.4842 0.5111 0.067 Uiso 1 1 calc R . . . .
H3HB H 0.9838 0.4211 0.5335 0.067 Uiso 1 1 calc R . . . .
C4H C 0.88216(17) 0.40455(16) 0.52590(13) 0.0561(8) Uani 1 1 d D U . . .
H4HA H 0.8736 0.4136 0.5713 0.067 Uiso 1 1 calc R . . . .
H4HB H 0.8457 0.4239 0.5011 0.067 Uiso 1 1 calc R . . . .
C5H C 0.88170(17) 0.33168(15) 0.51575(12) 0.0513(7) Uani 1 1 d D U . . .
H5HA H 0.8370 0.3149 0.5252 0.062 Uiso 1 1 calc R . . . .
H5HB H 0.9129 0.3114 0.5459 0.062 Uiso 1 1 calc R . . . .
C6H C 0.90091(13) 0.31211(13) 0.44771(11) 0.0396(5) Uani 1 1 d D U . . .
H6HA H 0.9061 0.2647 0.4447 0.048 Uiso 1 1 calc R . . . .
H6HB H 0.8663 0.3258 0.4174 0.048 Uiso 1 1 calc R . . . .
C7H C 1.03007(12) 0.39404(13) 0.35617(13) 0.0420(6) Uani 1 1 d D U . . .
C8H C 1.01125(12) 0.27834(12) 0.34200(12) 0.0376(5) Uani 1 1 d D U . . .
H8HA H 1.0452 0.2850 0.3088 0.045 Uiso 1 1 calc R . . . .
H8HB H 1.0305 0.2505 0.3754 0.045 Uiso 1 1 calc R . . . .
N1T N 0.2366(2) 0.3948(2) 0.23530(19) 0.0302(11) Uani 0.729(3) 1 d D U P A 1
C1T C 0.26514(16) 0.33372(15) 0.26524(15) 0.0323(7) Uani 0.729(3) 1 d D U P A 1
H1TA H 0.2774 0.3035 0.2308 0.039 Uiso 0.729(3) 1 calc R . P A 1
H1TB H 0.3061 0.3454 0.2881 0.039 Uiso 0.729(3) 1 calc R . P A 1
C2T C 0.2197(3) 0.2987(3) 0.3110(3) 0.0386(12) Uani 0.729(3) 1 d D U P A 1
H2TA H 0.2022 0.3297 0.3426 0.046 Uiso 0.729(3) 1 calc R . P A 1
H2TB H 0.1818 0.2803 0.2875 0.046 Uiso 0.729(3) 1 calc R . P A 1
C3T C 0.2562(2) 0.24553(18) 0.34454(19) 0.0464(9) Uani 0.729(3) 1 d D U P A 1
H3TA H 0.2905 0.2650 0.3720 0.056 Uiso 0.729(3) 1 calc R . P A 1
H3TB H 0.2789 0.2185 0.3125 0.056 Uiso 0.729(3) 1 calc R . P A 1
C4T C 0.2123(3) 0.2026(2) 0.3849(3) 0.0476(12) Uani 0.729(3) 1 d D U P A 1
H4TA H 0.1892 0.2289 0.4164 0.071 Uiso 0.729(3) 1 calc GR . P A 1
H4TB H 0.2395 0.1702 0.4065 0.071 Uiso 0.729(3) 1 calc GR . P A 1
H4TC H 0.1800 0.1809 0.3577 0.071 Uiso 0.729(3) 1 calc GR . P A 1
C5T C 0.28904(15) 0.42733(15) 0.19543(15) 0.0319(7) Uani 0.729(3) 1 d D U P A 1
H5TA H 0.3259 0.4402 0.2236 0.038 Uiso 0.729(3) 1 calc R . P A 1
H5TB H 0.2701 0.4673 0.1772 0.038 Uiso 0.729(3) 1 calc R . P A 1
C6T C 0.31707(19) 0.3869(2) 0.14146(18) 0.0423(8) Uani 0.729(3) 1 d D U P A 1
H6TA H 0.2807 0.3704 0.1146 0.051 Uiso 0.729(3) 1 calc R . P A 1
H6TB H 0.3416 0.3495 0.1589 0.051 Uiso 0.729(3) 1 calc R . P A 1
C7T C 0.3635(4) 0.4291(3) 0.1017(4) 0.079(2) Uani 0.729(3) 1 d D U P A 1
H7TA H 0.3372 0.4619 0.0789 0.095 Uiso 0.729(3) 1 calc R . P A 1
H7TB H 0.3944 0.4520 0.1304 0.095 Uiso 0.729(3) 1 calc R . P A 1
C8T C 0.4016(4) 0.3914(4) 0.0557(3) 0.105(2) Uani 0.729(3) 1 d D U P A 1
H8TA H 0.4200 0.3531 0.0765 0.158 Uiso 0.729(3) 1 calc GR . P A 1
H8TB H 0.4377 0.4180 0.0389 0.158 Uiso 0.729(3) 1 calc GR . P A 1
H8TC H 0.3727 0.3780 0.0208 0.158 Uiso 0.729(3) 1 calc GR . P A 1
C9T C 0.21462(17) 0.44197(15) 0.28671(15) 0.0310(7) Uani 0.729(3) 1 d D U P A 1
H9TA H 0.2011 0.4827 0.2659 0.037 Uiso 0.729(3) 1 calc R . P A 1
H9TB H 0.1751 0.4239 0.3079 0.037 Uiso 0.729(3) 1 calc R . P A 1
C10T C 0.26542(17) 0.45788(15) 0.33739(15) 0.0333(7) Uani 0.729(3) 1 d D U P A
1
H10A H 0.3021 0.4829 0.3184 0.040 Uiso 0.729(3) 1 calc R . P A 1
H10B H 0.2839 0.4175 0.3551 0.040 Uiso 0.729(3) 1 calc R . P A 1
C11T C 0.2331(2) 0.4971(2) 0.39030(19) 0.0388(10) Uani 0.729(3) 1 d D U P A 1
H11A H 0.2092 0.5342 0.3716 0.047 Uiso 0.729(3) 1 calc R . P A 1
H11B H 0.2005 0.4698 0.4128 0.047 Uiso 0.729(3) 1 calc R . P A 1
C12T C 0.2841(2) 0.5217(2) 0.43743(18) 0.0517(10) Uani 0.729(3) 1 d D U P A 1
H12A H 0.3115 0.4856 0.4520 0.078 Uiso 0.729(3) 1 calc GR . P A 1
H12B H 0.2615 0.5412 0.4738 0.078 Uiso 0.729(3) 1 calc GR . P A 1
H12C H 0.3121 0.5541 0.4169 0.078 Uiso 0.729(3) 1 calc GR . P A 1
C13T C 0.17689(16) 0.37522(16) 0.19536(16) 0.0335(7) Uani 0.729(3) 1 d D U P A
1
H13A H 0.1893 0.3374 0.1692 0.040 Uiso 0.729(3) 1 calc R . P A 1
H13B H 0.1412 0.3613 0.2244 0.040 Uiso 0.729(3) 1 calc R . P A 1
C14T C 0.14978(18) 0.42691(18) 0.15185(19) 0.0371(8) Uani 0.729(3) 1 d D U P A
1
H14A H 0.1808 0.4338 0.1162 0.044 Uiso 0.729(3) 1 calc R . P A 1
H14B H 0.1458 0.4680 0.1755 0.044 Uiso 0.729(3) 1 calc R . P A 1
C15T C 0.0819(2) 0.4074(2) 0.1257(2) 0.0438(10) Uani 0.729(3) 1 d D U P A 1
H15A H 0.0851 0.3636 0.1072 0.053 Uiso 0.729(3) 1 calc R . P A 1
H15B H 0.0500 0.4055 0.1612 0.053 Uiso 0.729(3) 1 calc R . P A 1
C16T C 0.0559(2) 0.4528(3) 0.0760(2) 0.0546(11) Uani 0.729(3) 1 d D U P A 1
H16A H 0.0575 0.4971 0.0922 0.082 Uiso 0.729(3) 1 calc GR . P A 1
H16B H 0.0101 0.4414 0.0659 0.082 Uiso 0.729(3) 1 calc GR . P A 1
H16C H 0.0830 0.4495 0.0377 0.082 Uiso 0.729(3) 1 calc GR . P A 1
N1X N 0.2280(5) 0.3927(5) 0.2334(4) 0.032(3) Uani 0.271(3) 1 d D U P A 2
C1X C 0.1982(4) 0.3319(4) 0.2623(4) 0.0327(17) Uani 0.271(3) 1 d D U P A 2
H1XA H 0.1573 0.3443 0.2851 0.039 Uiso 0.271(3) 1 calc R . P A 2
H1XB H 0.1851 0.3028 0.2272 0.039 Uiso 0.271(3) 1 calc R . P A 2
C2X C 0.2417(6) 0.2941(7) 0.3078(8) 0.035(3) Uani 0.271(3) 1 d D U P A 2
H2XA H 0.2812 0.2777 0.2852 0.042 Uiso 0.271(3) 1 calc R . P A 2
H2XB H 0.2567 0.3225 0.3427 0.042 Uiso 0.271(3) 1 calc R . P A 2
C3X C 0.2023(5) 0.2385(4) 0.3341(4) 0.041(2) Uani 0.271(3) 1 d D U P A 2
H3XA H 0.1640 0.2559 0.3578 0.049 Uiso 0.271(3) 1 calc R . P A 2
H3XB H 0.1850 0.2125 0.2984 0.049 Uiso 0.271(3) 1 calc R . P A 2
C4X C 0.2412(8) 0.1950(6) 0.3775(6) 0.046(3) Uani 0.271(3) 1 d D U P A 2
H4XA H 0.2781 0.1759 0.3539 0.069 Uiso 0.271(3) 1 calc GR . P A 2
H4XB H 0.2125 0.1607 0.3936 0.069 Uiso 0.271(3) 1 calc GR . P A 2
H4XC H 0.2585 0.2203 0.4132 0.069 Uiso 0.271(3) 1 calc GR . P A 2
C5X C 0.2811(5) 0.3730(4) 0.1858(5) 0.044(2) Uani 0.271(3) 1 d D U P A 2
H5XA H 0.3159 0.3485 0.2084 0.053 Uiso 0.271(3) 1 calc R . P A 2
H5XB H 0.2612 0.3438 0.1539 0.053 Uiso 0.271(3) 1 calc R . P A 2
C6X C 0.3126(5) 0.4289(6) 0.1520(6) 0.052(2) Uani 0.271(3) 1 d D U P A 2
H6XA H 0.3316 0.4590 0.1836 0.062 Uiso 0.271(3) 1 calc R . P A 2
H6XB H 0.2785 0.4526 0.1277 0.062 Uiso 0.271(3) 1 calc R . P A 2
C7X C 0.3664(6) 0.4065(6) 0.1072(7) 0.047(3) Uani 0.271(3) 1 d D U P A 2
H7XA H 0.3897 0.3688 0.1254 0.057 Uiso 0.271(3) 1 calc R . P A 2
H7XB H 0.3470 0.3937 0.0659 0.057 Uiso 0.271(3) 1 calc R . P A 2
C8X C 0.4136(5) 0.4617(5) 0.0983(9) 0.073(4) Uani 0.271(3) 1 d D U P A 2
H8XA H 0.3901 0.5026 0.1043 0.110 Uiso 0.271(3) 1 calc GR . P A 2
H8XB H 0.4320 0.4601 0.0553 0.110 Uiso 0.271(3) 1 calc GR . P A 2
H8XC H 0.4493 0.4584 0.1294 0.110 Uiso 0.271(3) 1 calc GR . P A 2
C9X C 0.2604(5) 0.4343(4) 0.2846(4) 0.0369(19) Uani 0.271(3) 1 d D U P A 2
H9XA H 0.2993 0.4107 0.3011 0.044 Uiso 0.271(3) 1 calc R . P A 2
H9XB H 0.2768 0.4743 0.2643 0.044 Uiso 0.271(3) 1 calc R . P A 2
C10X C 0.2178(5) 0.4535(4) 0.3407(4) 0.0374(19) Uani 0.271(3) 1 d D U P A 2
H10C H 0.1952 0.4149 0.3579 0.045 Uiso 0.271(3) 1 calc R . P A 2
H10D H 0.1836 0.4845 0.3267 0.045 Uiso 0.271(3) 1 calc R . P A 2
C11X C 0.2600(6) 0.4840(6) 0.3919(5) 0.044(3) Uani 0.271(3) 1 d D U P A 2
H11C H 0.2888 0.4504 0.4107 0.053 Uiso 0.271(3) 1 calc R . P A 2
H11D H 0.2889 0.5170 0.3723 0.053 Uiso 0.271(3) 1 calc R . P A 2
C12X C 0.2203(7) 0.5150(6) 0.4437(5) 0.056(3) Uani 0.271(3) 1 d D U P A 2
H12D H 0.1962 0.5521 0.4265 0.084 Uiso 0.271(3) 1 calc GR . P A 2
H12E H 0.2498 0.5294 0.4776 0.084 Uiso 0.271(3) 1 calc GR . P A 2
H12F H 0.1887 0.4836 0.4608 0.084 Uiso 0.271(3) 1 calc GR . P A 2
C13X C 0.1723(5) 0.4308(4) 0.2021(4) 0.042(2) Uani 0.271(3) 1 d D U P A 2
H13C H 0.1421 0.4462 0.2357 0.051 Uiso 0.271(3) 1 calc R . P A 2
H13D H 0.1917 0.4693 0.1814 0.051 Uiso 0.271(3) 1 calc R . P A 2
C14X C 0.1319(7) 0.3942(7) 0.1530(6) 0.068(3) Uani 0.271(3) 1 d D U P A 2
H14C H 0.1091 0.3576 0.1737 0.081 Uiso 0.271(3) 1 calc R . P A 2
H14D H 0.1618 0.3764 0.1201 0.081 Uiso 0.271(3) 1 calc R . P A 2
C15X C 0.0809(8) 0.4383(10) 0.1217(7) 0.075(4) Uani 0.271(3) 1 d D U P A 2
H15C H 0.0394 0.4136 0.1170 0.091 Uiso 0.271(3) 1 calc R . P A 2
H15D H 0.0718 0.4745 0.1511 0.091 Uiso 0.271(3) 1 calc R . P A 2
C16X C 0.0979(13) 0.4658(13) 0.0594(8) 0.117(6) Uani 0.271(3) 1 d D U P A 2
H16D H 0.0678 0.5015 0.0496 0.176 Uiso 0.271(3) 1 calc GR . P A 2
H16E H 0.0938 0.4324 0.0267 0.176 Uiso 0.271(3) 1 calc GR . P A 2
H16F H 0.1435 0.4818 0.0603 0.176 Uiso 0.271(3) 1 calc GR . P A 2
P1 P 0.73878(3) 0.39161(3) 0.34129(3) 0.03995(14) Uani 1 1 d . U . . .
F1 F 0.81252(8) 0.41878(9) 0.34740(10) 0.0602(5) Uani 1 1 d . U . . .
F2 F 0.71020(10) 0.46268(9) 0.35178(11) 0.0674(5) Uani 1 1 d . U . . .
F3 F 0.66527(8) 0.36464(10) 0.33470(10) 0.0643(5) Uani 1 1 d . U . . .
F4 F 0.76713(9) 0.32047(9) 0.33093(10) 0.0618(5) Uani 1 1 d . U . . .
F5 F 0.74081(11) 0.40377(12) 0.26685(9) 0.0691(5) Uani 1 1 d . U . . .
F6 F 0.73670(11) 0.37936(11) 0.41565(9) 0.0688(5) Uani 1 1 d . U . . .
O3S O 1.0190(4) 0.6981(3) 0.5231(3) 0.057(3) Uani 0.289(6) 1 d D U P B 2
H3S H 0.9890 0.6765 0.5055 0.086 Uiso 0.289(6) 1 calc DR . P B 2
C3S C 1.0701(7) 0.7085(6) 0.4803(6) 0.072(4) Uani 0.289(6) 1 d D U P B 2
H3SA H 1.0541 0.7352 0.4451 0.108 Uiso 0.289(6) 1 calc GR . P B 2
H3SB H 1.0858 0.6670 0.4639 0.108 Uiso 0.289(6) 1 calc GR . P B 2
H3SC H 1.1065 0.7308 0.5018 0.108 Uiso 0.289(6) 1 calc GR . P B 2
O2S O 0.4373(2) 0.70159(18) 0.49977(18) 0.0706(12) Uani 0.711(6) 1 d D U P B 1
H2S H 0.4532 0.6743 0.4745 0.106 Uiso 0.711(6) 1 calc DGR . P B 1
C2S C 0.4887(5) 0.7441(4) 0.5208(4) 0.120(3) Uani 0.711(6) 1 d D U P B 1
H2SA H 0.4806 0.7565 0.5650 0.180 Uiso 0.711(6) 1 calc GR . P B 1
H2SB H 0.4892 0.7828 0.4941 0.180 Uiso 0.711(6) 1 calc GR . P B 1
H2SC H 0.5314 0.7220 0.5177 0.180 Uiso 0.711(6) 1 calc GR . P B 1
O1S O 0.3076(2) 0.6870(3) 0.53687(17) 0.1038(17) Uani 0.75 1 d D U P . .
H1S H 0.3455 0.6988 0.5257 0.156 Uiso 0.75 1 calc DGR . P . .
C1S C 0.2648(3) 0.6964(2) 0.4886(2) 0.0673(12) Uani 0.75 1 d D U P . .
H1SA H 0.2715 0.7396 0.4707 0.101 Uiso 0.75 1 calc GR . P . .
H1SB H 0.2195 0.6926 0.5044 0.101 Uiso 0.75 1 calc GR . P . .
H1SC H 0.2725 0.6639 0.4557 0.101 Uiso 0.75 1 calc GR . P . .


_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
O1A C7A 1.230(4) . ?
N1A C1A 1.456(4) . ?
N1A C7A 1.377(4) . ?
N1A C8B 1.449(4) . ?
N2A C2A 1.469(4) . ?
N2A C7A 1.381(4) . ?
N2A C8A 1.451(4) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.521(4) . ?
C1A C6A 1.519(4) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.518(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.537(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.535(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.543(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A N2H 1.453(4) . ?
O1B C7B 1.231(3) . ?
N1B C1B 1.461(3) . ?
N1B C7B 1.374(3) . ?
N1B C8B 1.446(4) . ?
N2B C2B 1.467(3) . ?
N2B C7B 1.387(3) . ?
N2B C8C 1.450(4) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.515(4) . ?
C1B C6B 1.512(4) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.515(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.541(4) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.532(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.545(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
O1C C7C 1.233(3) . ?
N1C C1C 1.465(3) . ?
N1C C7C 1.367(4) . ?
N1C C8D 1.445(3) . ?
N2C C2C 1.467(3) . ?
N2C C7C 1.376(3) . ?
N2C C8C 1.449(4) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.517(3) . ?
C1C C6C 1.507(4) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.509(3) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.540(4) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.535(4) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.537(3) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
O1D C7D 1.227(3) . ?
N1D C1D 1.466(3) . ?
N1D C7D 1.365(4) . ?
N1D C8D 1.442(3) . ?
N2D C2D 1.471(3) . ?
N2D C7D 1.387(4) . ?
N2D C8E 1.450(4) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.515(4) . ?
C1D C6D 1.513(4) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.515(3) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.540(4) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.533(4) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.546(3) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
O1E C7E 1.228(4) . ?
N1E C1E 1.462(4) . ?
N1E C7E 1.386(3) . ?
N1E C8F 1.438(4) . ?
N2E C2E 1.466(3) . ?
N2E C7E 1.378(4) . ?
N2E C8E 1.449(3) . ?
C1E H1E 1.0000 . ?
C1E C2E 1.514(4) . ?
C1E C6E 1.519(4) . ?
C2E H2E 1.0000 . ?
C2E C3E 1.513(4) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.542(4) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.539(4) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C6E 1.531(4) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
O1F C7F 1.218(3) . ?
N1F C1F 1.459(4) . ?
N1F C7F 1.380(3) . ?
N1F C8F 1.448(4) . ?
N2F C2F 1.471(3) . ?
N2F C7F 1.385(3) . ?
N2F C8G 1.451(3) . ?
C2F H2F 1.0000 . ?
C2F C1F 1.521(4) . ?
C2F C3F 1.510(4) . ?
C1F H1F 1.0000 . ?
C1F C6F 1.506(4) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C6F C5F 1.542(5) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C4F 1.524(5) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C4F C3F 1.537(5) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
O1G C7G 1.224(3) . ?
N1G C2G 1.465(3) . ?
N1G C7G 1.380(3) . ?
N1G C8G 1.446(3) . ?
N2G C1G 1.463(3) . ?
N2G C7G 1.374(3) . ?
N2G C8H 1.441(3) . ?
C1G H1G 1.0000 . ?
C1G C2G 1.523(3) . ?
C1G C6G 1.508(4) . ?
C2G H2G 1.0000 . ?
C2G C3G 1.514(3) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3G C4G 1.541(5) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C4G C5G 1.540(4) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C6G 1.539(4) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
O1H C7H 1.224(3) . ?
N1H C1H 1.461(3) . ?
N1H C7H 1.374(3) . ?
N1H C8H 1.444(3) . ?
N2H C2H 1.467(4) . ?
N2H C7H 1.381(3) . ?
C1H H1H 1.0000 . ?
C1H C2H 1.520(4) . ?
C1H C6H 1.512(4) . ?
C2H H2H 1.0000 . ?
C2H C3H 1.517(4) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3H C4H 1.528(5) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C4H C5H 1.525(4) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C5H C6H 1.540(3) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
N1T C1T 1.527(5) . ?
N1T C5T 1.513(5) . ?
N1T C9T 1.526(5) . ?
N1T C13T 1.528(5) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.518(5) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.503(5) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.518(5) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.522(5) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.532(6) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.465(7) . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.519(4) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C10T C11T 1.528(5) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C11T C12T 1.521(5) . ?
C12T H12A 0.9800 . ?
C12T H12B 0.9800 . ?
C12T H12C 0.9800 . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C13T C14T 1.513(5) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C14T C15T 1.536(5) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C15T C16T 1.502(6) . ?
C16T H16A 0.9800 . ?
C16T H16B 0.9800 . ?
C16T H16C 0.9800 . ?
N1X C1X 1.523(10) . ?
N1X C5X 1.525(10) . ?
N1X C9X 1.530(10) . ?
N1X C13X 1.527(10) . ?
C1X H1XA 0.9900 . ?
C1X H1XB 0.9900 . ?
C1X C2X 1.520(10) . ?
C2X H2XA 0.9900 . ?
C2X H2XB 0.9900 . ?
C2X C3X 1.509(11) . ?
C3X H3XA 0.9900 . ?
C3X H3XB 0.9900 . ?
C3X C4X 1.505(9) . ?
C4X H4XA 0.9800 . ?
C4X H4XB 0.9800 . ?
C4X H4XC 0.9800 . ?
C5X H5XA 0.9900 . ?
C5X H5XB 0.9900 . ?
C5X C6X 1.503(10) . ?
C6X H6XA 0.9900 . ?
C6X H6XB 0.9900 . ?
C6X C7X 1.515(11) . ?
C7X H7XA 0.9900 . ?
C7X H7XB 0.9900 . ?
C7X C8X 1.502(10) . ?
C8X H8XA 0.9800 . ?
C8X H8XB 0.9800 . ?
C8X H8XC 0.9800 . ?
C9X H9XA 0.9900 . ?
C9X H9XB 0.9900 . ?
C9X C10X 1.515(10) . ?
C10X H10C 0.9900 . ?
C10X H10D 0.9900 . ?
C10X C11X 1.516(11) . ?
C11X H11C 0.9900 . ?
C11X H11D 0.9900 . ?
C11X C12X 1.501(10) . ?
C12X H12D 0.9800 . ?
C12X H12E 0.9800 . ?
C12X H12F 0.9800 . ?
C13X H13C 0.9900 . ?
C13X H13D 0.9900 . ?
C13X C14X 1.521(11) . ?
C14X H14C 0.9900 . ?
C14X H14D 0.9900 . ?
C14X C15X 1.529(12) . ?
C15X H15C 0.9900 . ?
C15X H15D 0.9900 . ?
C15X C16X 1.473(11) . ?
C16X H16D 0.9800 . ?
C16X H16E 0.9800 . ?
C16X H16F 0.9800 . ?
P1 F1 1.6011(18) . ?
P1 F2 1.597(2) . ?
P1 F3 1.5960(18) . ?
P1 F4 1.5966(19) . ?
P1 F5 1.589(2) . ?
P1 F6 1.588(2) . ?
O3S H3S 0.8400 . ?
O3S C3S 1.391(10) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C2S 1.432(9) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.350(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 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
C7A N1A C1A 109.3(2) . . ?
C7A N1A C8B 121.2(2) . . ?
C8B N1A C1A 121.4(2) . . ?
C7A N2A C2A 108.5(2) . . ?
C7A N2A C8A 120.4(3) . . ?
C8A N2A C2A 124.0(2) . . ?
N1A C1A H1A 108.4 . . ?
N1A C1A C2A 100.6(2) . . ?
N1A C1A C6A 120.3(2) . . ?
C2A C1A H1A 108.4 . . ?
C6A C1A H1A 108.4 . . ?
C6A C1A C2A 110.2(2) . . ?
N2A C2A C1A 100.6(2) . . ?
N2A C2A H2A 108.4 . . ?
N2A C2A C3A 120.9(2) . . ?
C1A C2A H2A 108.4 . . ?
C3A C2A C1A 109.4(2) . . ?
C3A C2A H2A 108.4 . . ?
C2A C3A H3AA 110.5 . . ?
C2A C3A H3AB 110.5 . . ?
C2A C3A C4A 106.3(2) . . ?
H3AA C3A H3AB 108.7 . . ?
C4A C3A H3AA 110.5 . . ?
C4A C3A H3AB 110.5 . . ?
C3A C4A H4AA 109.0 . . ?
C3A C4A H4AB 108.9 . . ?
H4AA C4A H4AB 107.8 . . ?
C5A C4A C3A 113.1(3) . . ?
C5A C4A H4AA 108.9 . . ?
C5A C4A H4AB 108.9 . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C4A C5A C6A 112.9(2) . . ?
H5AA C5A H5AB 107.8 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
C1A C6A C5A 106.2(2) . . ?
C1A C6A H6AA 110.5 . . ?
C1A C6A H6AB 110.5 . . ?
C5A C6A H6AA 110.5 . . ?
C5A C6A H6AB 110.5 . . ?
H6AA C6A H6AB 108.7 . . ?
O1A C7A N1A 126.7(3) . . ?
O1A C7A N2A 125.4(3) . . ?
N1A C7A N2A 107.8(3) . . ?
N2A C8A H8AA 108.4 . . ?
N2A C8A H8AB 108.4 . . ?
N2A C8A N2H 115.3(2) . . ?
H8AA C8A H8AB 107.5 . . ?
N2H C8A H8AA 108.4 . . ?
N2H C8A H8AB 108.4 . . ?
C7B N1B C1B 108.7(2) . . ?
C7B N1B C8B 121.1(2) . . ?
C8B N1B C1B 121.2(2) . . ?
C7B N2B C2B 108.2(2) . . ?
C7B N2B C8C 120.7(2) . . ?
C8C N2B C2B 124.0(2) . . ?
N1B C1B H1B 108.3 . . ?
N1B C1B C2B 100.6(2) . . ?
N1B C1B C6B 119.8(2) . . ?
C2B C1B H1B 108.3 . . ?
C6B C1B H1B 108.3 . . ?
C6B C1B C2B 111.1(2) . . ?
N2B C2B C1B 100.5(2) . . ?
N2B C2B H2B 108.6 . . ?
N2B C2B C3B 120.1(2) . . ?
C1B C2B H2B 108.6 . . ?
C1B C2B C3B 110.0(2) . . ?
C3B C2B H2B 108.6 . . ?
C2B C3B H3BA 110.5 . . ?
C2B C3B H3BB 110.5 . . ?
C2B C3B C4B 106.0(2) . . ?
H3BA C3B H3BB 108.7 . . ?
C4B C3B H3BA 110.5 . . ?
C4B C3B H3BB 110.5 . . ?
C3B C4B H4BA 108.8 . . ?
C3B C4B H4BB 108.8 . . ?
H4BA C4B H4BB 107.7 . . ?
C5B C4B C3B 113.8(3) . . ?
C5B C4B H4BA 108.8 . . ?
C5B C4B H4BB 108.8 . . ?
C4B C5B H5BA 109.0 . . ?
C4B C5B H5BB 109.0 . . ?
C4B C5B C6B 112.9(2) . . ?
H5BA C5B H5BB 107.8 . . ?
C6B C5B H5BA 109.0 . . ?
C6B C5B H5BB 109.0 . . ?
C1B C6B C5B 105.8(2) . . ?
C1B C6B H6BA 110.6 . . ?
C1B C6B H6BB 110.6 . . ?
C5B C6B H6BA 110.6 . . ?
C5B C6B H6BB 110.6 . . ?
H6BA C6B H6BB 108.7 . . ?
O1B C7B N1B 126.1(3) . . ?
O1B C7B N2B 125.9(3) . . ?
N1B C7B N2B 108.0(2) . . ?
N1A C8B H8BA 109.4 . . ?
N1A C8B H8BB 109.4 . . ?
N1B C8B N1A 111.3(2) . . ?
N1B C8B H8BA 109.4 . . ?
N1B C8B H8BB 109.4 . . ?
H8BA C8B H8BB 108.0 . . ?
C7C N1C C1C 108.6(2) . . ?
C7C N1C C8D 121.7(2) . . ?
C8D N1C C1C 123.0(2) . . ?
C7C N2C C2C 108.1(2) . . ?
C7C N2C C8C 121.5(2) . . ?
C8C N2C C2C 123.8(2) . . ?
N1C C1C H1C 108.3 . . ?
N1C C1C C2C 99.96(19) . . ?
N1C C1C C6C 120.4(2) . . ?
C2C C1C H1C 108.3 . . ?
C6C C1C H1C 108.3 . . ?
C6C C1C C2C 111.0(2) . . ?
N2C C2C C1C 100.22(19) . . ?
N2C C2C H2C 108.3 . . ?
N2C C2C C3C 120.3(2) . . ?
C1C C2C H2C 108.3 . . ?
C3C C2C C1C 110.7(2) . . ?
C3C C2C H2C 108.3 . . ?
C2C C3C H3CA 110.6 . . ?
C2C C3C H3CB 110.6 . . ?
C2C C3C C4C 105.5(2) . . ?
H3CA C3C H3CB 108.8 . . ?
C4C C3C H3CA 110.6 . . ?
C4C C3C H3CB 110.6 . . ?
C3C C4C H4CA 109.1 . . ?
C3C C4C H4CB 109.1 . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C C3C 112.6(2) . . ?
C5C C4C H4CA 109.1 . . ?
C5C C4C H4CB 109.1 . . ?
C4C C5C H5CA 109.1 . . ?
C4C C5C H5CB 109.1 . . ?
C4C C5C C6C 112.7(2) . . ?
H5CA C5C H5CB 107.8 . . ?
C6C C5C H5CA 109.1 . . ?
C6C C5C H5CB 109.1 . . ?
C1C C6C C5C 106.2(2) . . ?
C1C C6C H6CA 110.5 . . ?
C1C C6C H6CB 110.5 . . ?
C5C C6C H6CA 110.5 . . ?
C5C C6C H6CB 110.5 . . ?
H6CA C6C H6CB 108.7 . . ?
O1C C7C N1C 125.4(3) . . ?
O1C C7C N2C 126.2(3) . . ?
N1C C7C N2C 108.4(2) . . ?
N2B C8C H8CA 108.4 . . ?
N2B C8C H8CB 108.4 . . ?
N2C C8C N2B 115.4(2) . . ?
N2C C8C H8CA 108.4 . . ?
N2C C8C H8CB 108.4 . . ?
H8CA C8C H8CB 107.5 . . ?
C7D N1D C1D 109.4(2) . . ?
C7D N1D C8D 121.1(2) . . ?
C8D N1D C1D 122.5(2) . . ?
C7D N2D C2D 107.6(2) . . ?
C7D N2D C8E 120.3(2) . . ?
C8E N2D C2D 124.6(2) . . ?
N1D C1D H1D 108.4 . . ?
N1D C1D C2D 100.1(2) . . ?
N1D C1D C6D 119.9(2) . . ?
C2D C1D H1D 108.4 . . ?
C6D C1D H1D 108.4 . . ?
C6D C1D C2D 111.0(2) . . ?
N2D C2D C1D 100.7(2) . . ?
N2D C2D H2D 108.1 . . ?
N2D C2D C3D 120.9(2) . . ?
C1D C2D H2D 108.1 . . ?
C1D C2D C3D 110.3(2) . . ?
C3D C2D H2D 108.1 . . ?
C2D C3D H3DA 110.6 . . ?
C2D C3D H3DB 110.6 . . ?
C2D C3D C4D 105.5(2) . . ?
H3DA C3D H3DB 108.8 . . ?
C4D C3D H3DA 110.6 . . ?
C4D C3D H3DB 110.6 . . ?
C3D C4D H4DA 108.9 . . ?
C3D C4D H4DB 108.9 . . ?
H4DA C4D H4DB 107.7 . . ?
C5D C4D C3D 113.4(3) . . ?
C5D C4D H4DA 108.9 . . ?
C5D C4D H4DB 108.9 . . ?
C4D C5D H5DA 109.0 . . ?
C4D C5D H5DB 109.0 . . ?
C4D C5D C6D 112.8(2) . . ?
H5DA C5D H5DB 107.8 . . ?
C6D C5D H5DA 109.0 . . ?
C6D C5D H5DB 109.0 . . ?
C1D C6D C5D 106.7(2) . . ?
C1D C6D H6DA 110.4 . . ?
C1D C6D H6DB 110.4 . . ?
C5D C6D H6DA 110.4 . . ?
C5D C6D H6DB 110.4 . . ?
H6DA C6D H6DB 108.6 . . ?
O1D C7D N1D 126.3(3) . . ?
O1D C7D N2D 125.4(3) . . ?
N1D C7D N2D 108.2(2) . . ?
N1C C8D H8DA 109.4 . . ?
N1C C8D H8DB 109.4 . . ?
N1D C8D N1C 111.0(2) . . ?
N1D C8D H8DA 109.4 . . ?
N1D C8D H8DB 109.4 . . ?
H8DA C8D H8DB 108.0 . . ?
C7E N1E C1E 108.7(2) . . ?
C7E N1E C8F 120.0(2) . . ?
C8F N1E C1E 121.5(2) . . ?
C7E N2E C2E 109.3(2) . . ?
C7E N2E C8E 120.2(2) . . ?
C8E N2E C2E 124.3(2) . . ?
N1E C1E H1E 108.3 . . ?
N1E C1E C2E 100.9(2) . . ?
N1E C1E C6E 119.8(2) . . ?
C2E C1E H1E 108.3 . . ?
C2E C1E C6E 110.6(2) . . ?
C6E C1E H1E 108.3 . . ?
N2E C2E C1E 100.5(2) . . ?
N2E C2E H2E 108.5 . . ?
N2E C2E C3E 120.8(2) . . ?
C1E C2E H2E 108.5 . . ?
C3E C2E C1E 109.3(2) . . ?
C3E C2E H2E 108.5 . . ?
C2E C3E H3EA 110.6 . . ?
C2E C3E H3EB 110.6 . . ?
C2E C3E C4E 105.7(2) . . ?
H3EA C3E H3EB 108.7 . . ?
C4E C3E H3EA 110.6 . . ?
C4E C3E H3EB 110.6 . . ?
C3E C4E H4EA 108.9 . . ?
C3E C4E H4EB 108.9 . . ?
H4EA C4E H4EB 107.8 . . ?
C5E C4E C3E 113.2(3) . . ?
C5E C4E H4EA 108.9 . . ?
C5E C4E H4EB 108.9 . . ?
C4E C5E H5EA 108.9 . . ?
C4E C5E H5EB 108.9 . . ?
H5EA C5E H5EB 107.8 . . ?
C6E C5E C4E 113.2(2) . . ?
C6E C5E H5EA 108.9 . . ?
C6E C5E H5EB 108.9 . . ?
C1E C6E C5E 106.0(2) . . ?
C1E C6E H6EA 110.5 . . ?
C1E C6E H6EB 110.5 . . ?
C5E C6E H6EA 110.5 . . ?
C5E C6E H6EB 110.5 . . ?
H6EA C6E H6EB 108.7 . . ?
O1E C7E N1E 126.1(3) . . ?
O1E C7E N2E 126.4(3) . . ?
N2E C7E N1E 107.5(2) . . ?
N2D C8E H8EA 108.3 . . ?
N2D C8E H8EB 108.3 . . ?
N2E C8E N2D 115.8(2) . . ?
N2E C8E H8EA 108.3 . . ?
N2E C8E H8EB 108.3 . . ?
H8EA C8E H8EB 107.4 . . ?
C7F N1F C1F 109.2(2) . . ?
C7F N1F C8F 120.2(2) . . ?
C8F N1F C1F 121.4(2) . . ?
C7F N2F C2F 108.5(2) . . ?
C7F N2F C8G 120.1(2) . . ?
C8G N2F C2F 123.3(2) . . ?
N2F C2F H2F 108.8 . . ?
N2F C2F C1F 100.3(2) . . ?
N2F C2F C3F 119.9(2) . . ?
C1F C2F H2F 108.8 . . ?
C3F C2F H2F 108.8 . . ?
C3F C2F C1F 109.6(2) . . ?
N1F C1F C2F 100.6(2) . . ?
N1F C1F H1F 108.2 . . ?
N1F C1F C6F 120.2(2) . . ?
C2F C1F H1F 108.2 . . ?
C6F C1F C2F 111.0(3) . . ?
C6F C1F H1F 108.2 . . ?
C1F C6F H6FA 110.7 . . ?
C1F C6F H6FB 110.7 . . ?
C1F C6F C5F 105.3(3) . . ?
H6FA C6F H6FB 108.8 . . ?
C5F C6F H6FA 110.7 . . ?
C5F C6F H6FB 110.7 . . ?
C6F C5F H5FA 109.0 . . ?
C6F C5F H5FB 109.0 . . ?
H5FA C5F H5FB 107.8 . . ?
C4F C5F C6F 113.0(3) . . ?
C4F C5F H5FA 109.0 . . ?
C4F C5F H5FB 109.0 . . ?
C5F C4F H4FA 108.7 . . ?
C5F C4F H4FB 108.7 . . ?
C5F C4F C3F 114.1(3) . . ?
H4FA C4F H4FB 107.6 . . ?
C3F C4F H4FA 108.7 . . ?
C3F C4F H4FB 108.7 . . ?
C2F C3F C4F 106.1(3) . . ?
C2F C3F H3FA 110.5 . . ?
C2F C3F H3FB 110.5 . . ?
C4F C3F H3FA 110.5 . . ?
C4F C3F H3FB 110.5 . . ?
H3FA C3F H3FB 108.7 . . ?
O1F C7F N1F 126.3(3) . . ?
O1F C7F N2F 126.0(2) . . ?
N1F C7F N2F 107.7(2) . . ?
N1E C8F N1F 112.1(2) . . ?
N1E C8F H8FA 109.2 . . ?
N1E C8F H8FB 109.2 . . ?
N1F C8F H8FA 109.2 . . ?
N1F C8F H8FB 109.2 . . ?
H8FA C8F H8FB 107.9 . . ?
C7G N1G C2G 108.83(19) . . ?
C7G N1G C8G 120.1(2) . . ?
C8G N1G C2G 124.2(2) . . ?
C7G N2G C1G 108.64(19) . . ?
C7G N2G C8H 120.8(2) . . ?
C8H N2G C1G 121.3(2) . . ?
N2G C1G H1G 108.5 . . ?
N2G C1G C2G 100.43(19) . . ?
N2G C1G C6G 119.7(2) . . ?
C2G C1G H1G 108.5 . . ?
C6G C1G H1G 108.5 . . ?
C6G C1G C2G 110.7(2) . . ?
N1G C2G C1G 100.0(2) . . ?
N1G C2G H2G 108.6 . . ?
N1G C2G C3G 120.6(2) . . ?
C1G C2G H2G 108.6 . . ?
C3G C2G C1G 109.6(2) . . ?
C3G C2G H2G 108.6 . . ?
C2G C3G H3GA 110.6 . . ?
C2G C3G H3GB 110.6 . . ?
C2G C3G C4G 105.6(3) . . ?
H3GA C3G H3GB 108.8 . . ?
C4G C3G H3GA 110.6 . . ?
C4G C3G H3GB 110.6 . . ?
C3G C4G H4GA 108.9 . . ?
C3G C4G H4GB 108.9 . . ?
H4GA C4G H4GB 107.7 . . ?
C5G C4G C3G 113.3(3) . . ?
C5G C4G H4GA 108.9 . . ?
C5G C4G H4GB 108.9 . . ?
C4G C5G H5GA 109.0 . . ?
C4G C5G H5GB 109.0 . . ?
H5GA C5G H5GB 107.8 . . ?
C6G C5G C4G 113.0(2) . . ?
C6G C5G H5GA 109.0 . . ?
C6G C5G H5GB 109.0 . . ?
C1G C6G C5G 106.7(2) . . ?
C1G C6G H6GA 110.4 . . ?
C1G C6G H6GB 110.4 . . ?
C5G C6G H6GA 110.4 . . ?
C5G C6G H6GB 110.4 . . ?
H6GA C6G H6GB 108.6 . . ?
O1G C7G N1G 125.8(2) . . ?
O1G C7G N2G 126.2(2) . . ?
N2G C7G N1G 108.0(2) . . ?
N2F C8G H8GA 108.3 . . ?
N2F C8G H8GB 108.3 . . ?
N1G C8G N2F 116.0(2) . . ?
N1G C8G H8GA 108.3 . . ?
N1G C8G H8GB 108.3 . . ?
H8GA C8G H8GB 107.4 . . ?
C7H N1H C1H 109.1(2) . . ?
C7H N1H C8H 120.4(2) . . ?
C8H N1H C1H 122.1(2) . . ?
C8A N2H C2H 124.3(2) . . ?
C7H N2H C8A 120.1(3) . . ?
C7H N2H C2H 108.2(2) . . ?
N1H C1H H1H 108.6 . . ?
N1H C1H C2H 100.3(2) . . ?
N1H C1H C6H 119.2(2) . . ?
C2H C1H H1H 108.6 . . ?
C6H C1H H1H 108.6 . . ?
C6H C1H C2H 110.9(2) . . ?
N2H C2H C1H 100.3(2) . . ?
N2H C2H H2H 108.1 . . ?
N2H C2H C3H 122.0(2) . . ?
C1H C2H H2H 108.1 . . ?
C3H C2H C1H 109.3(2) . . ?
C3H C2H H2H 108.1 . . ?
C2H C3H H3HA 110.6 . . ?
C2H C3H H3HB 110.6 . . ?
C2H C3H C4H 105.9(2) . . ?
H3HA C3H H3HB 108.7 . . ?
C4H C3H H3HA 110.6 . . ?
C4H C3H H3HB 110.6 . . ?
C3H C4H H4HA 108.8 . . ?
C3H C4H H4HB 108.8 . . ?
H4HA C4H H4HB 107.7 . . ?
C5H C4H C3H 113.6(3) . . ?
C5H C4H H4HA 108.8 . . ?
C5H C4H H4HB 108.8 . . ?
C4H C5H H5HA 109.0 . . ?
C4H C5H H5HB 109.0 . . ?
C4H C5H C6H 112.9(2) . . ?
H5HA C5H H5HB 107.8 . . ?
C6H C5H H5HA 109.0 . . ?
C6H C5H H5HB 109.0 . . ?
C1H C6H C5H 106.9(2) . . ?
C1H C6H H6HA 110.3 . . ?
C1H C6H H6HB 110.3 . . ?
C5H C6H H6HA 110.3 . . ?
C5H C6H H6HB 110.3 . . ?
H6HA C6H H6HB 108.6 . . ?
O1H C7H N1H 125.9(2) . . ?
O1H C7H N2H 126.1(3) . . ?
N1H C7H N2H 108.0(2) . . ?
N2G C8H N1H 111.2(2) . . ?
N2G C8H H8HA 109.4 . . ?
N2G C8H H8HB 109.4 . . ?
N1H C8H H8HA 109.4 . . ?
N1H C8H H8HB 109.4 . . ?
H8HA C8H H8HB 108.0 . . ?
C1T N1T C13T 107.9(3) . . ?
C5T N1T C1T 109.5(3) . . ?
C5T N1T C9T 108.3(3) . . ?
C5T N1T C13T 111.6(3) . . ?
C9T N1T C1T 110.3(3) . . ?
C9T N1T C13T 109.3(3) . . ?
N1T C1T H1TA 108.4 . . ?
N1T C1T H1TB 108.4 . . ?
H1TA C1T H1TB 107.5 . . ?
C2T C1T N1T 115.4(3) . . ?
C2T C1T H1TA 108.4 . . ?
C2T C1T H1TB 108.4 . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
H2TA C2T H2TB 108.1 . . ?
C3T C2T C1T 110.5(4) . . ?
C3T C2T H2TA 109.5 . . ?
C3T C2T H2TB 109.5 . . ?
C2T C3T H3TA 108.8 . . ?
C2T C3T H3TB 108.8 . . ?
C2T C3T C4T 113.9(4) . . ?
H3TA C3T H3TB 107.7 . . ?
C4T C3T H3TA 108.8 . . ?
C4T C3T H3TB 108.8 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
N1T C5T H5TA 108.4 . . ?
N1T C5T H5TB 108.4 . . ?
N1T C5T C6T 115.6(3) . . ?
H5TA C5T H5TB 107.4 . . ?
C6T C5T H5TA 108.4 . . ?
C6T C5T H5TB 108.4 . . ?
C5T C6T H6TA 109.9 . . ?
C5T C6T H6TB 109.9 . . ?
C5T C6T C7T 108.9(4) . . ?
H6TA C6T H6TB 108.3 . . ?
C7T C6T H6TA 109.9 . . ?
C7T C6T H6TB 109.9 . . ?
C6T C7T H7TA 109.1 . . ?
C6T C7T H7TB 109.1 . . ?
H7TA C7T H7TB 107.8 . . ?
C8T C7T C6T 112.5(6) . . ?
C8T C7T H7TA 109.1 . . ?
C8T C7T H7TB 109.1 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
N1T C9T H9TA 108.3 . . ?
N1T C9T H9TB 108.3 . . ?
H9TA C9T H9TB 107.4 . . ?
C10T C9T N1T 116.1(3) . . ?
C10T C9T H9TA 108.3 . . ?
C10T C9T H9TB 108.3 . . ?
C9T C10T H10A 109.7 . . ?
C9T C10T H10B 109.7 . . ?
C9T C10T C11T 109.8(3) . . ?
H10A C10T H10B 108.2 . . ?
C11T C10T H10A 109.7 . . ?
C11T C10T H10B 109.7 . . ?
C10T C11T H11A 109.4 . . ?
C10T C11T H11B 109.4 . . ?
H11A C11T H11B 108.0 . . ?
C12T C11T C10T 111.3(4) . . ?
C12T C11T H11A 109.4 . . ?
C12T C11T H11B 109.4 . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12B 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
N1T C13T H13A 108.4 . . ?
N1T C13T H13B 108.4 . . ?
H13A C13T H13B 107.4 . . ?
C14T C13T N1T 115.7(3) . . ?
C14T C13T H13A 108.4 . . ?
C14T C13T H13B 108.4 . . ?
C13T C14T H14A 109.5 . . ?
C13T C14T H14B 109.5 . . ?
C13T C14T C15T 110.9(3) . . ?
H14A C14T H14B 108.1 . . ?
C15T C14T H14A 109.5 . . ?
C15T C14T H14B 109.5 . . ?
C14T C15T H15A 108.9 . . ?
C14T C15T H15B 108.9 . . ?
H15A C15T H15B 107.7 . . ?
C16T C15T C14T 113.5(4) . . ?
C16T C15T H15A 108.9 . . ?
C16T C15T H15B 108.9 . . ?
C15T C16T H16A 109.5 . . ?
C15T C16T H16B 109.5 . . ?
C15T C16T H16C 109.5 . . ?
H16A C16T H16B 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?
C1X N1X C5X 108.7(8) . . ?
C1X N1X C9X 110.7(7) . . ?
C1X N1X C13X 107.9(8) . . ?
C5X N1X C9X 108.2(8) . . ?
C5X N1X C13X 112.0(8) . . ?
C13X N1X C9X 109.3(8) . . ?
N1X C1X H1XA 108.2 . . ?
N1X C1X H1XB 108.2 . . ?
H1XA C1X H1XB 107.3 . . ?
C2X C1X N1X 116.5(8) . . ?
C2X C1X H1XA 108.2 . . ?
C2X C1X H1XB 108.2 . . ?
C1X C2X H2XA 110.0 . . ?
C1X C2X H2XB 110.0 . . ?
H2XA C2X H2XB 108.4 . . ?
C3X C2X C1X 108.5(9) . . ?
C3X C2X H2XA 110.0 . . ?
C3X C2X H2XB 110.0 . . ?
C2X C3X H3XA 108.8 . . ?
C2X C3X H3XB 108.8 . . ?
H3XA C3X H3XB 107.7 . . ?
C4X C3X C2X 113.7(9) . . ?
C4X C3X H3XA 108.8 . . ?
C4X C3X H3XB 108.8 . . ?
C3X C4X H4XA 109.5 . . ?
C3X C4X H4XB 109.5 . . ?
C3X C4X H4XC 109.5 . . ?
H4XA C4X H4XB 109.5 . . ?
H4XA C4X H4XC 109.5 . . ?
H4XB C4X H4XC 109.5 . . ?
N1X C5X H5XA 108.8 . . ?
N1X C5X H5XB 108.8 . . ?
H5XA C5X H5XB 107.7 . . ?
C6X C5X N1X 113.9(8) . . ?
C6X C5X H5XA 108.8 . . ?
C6X C5X H5XB 108.8 . . ?
C5X C6X H6XA 109.4 . . ?
C5X C6X H6XB 109.4 . . ?
C5X C6X C7X 111.3(9) . . ?
H6XA C6X H6XB 108.0 . . ?
C7X C6X H6XA 109.4 . . ?
C7X C6X H6XB 109.4 . . ?
C6X C7X H7XA 110.2 . . ?
C6X C7X H7XB 110.2 . . ?
H7XA C7X H7XB 108.5 . . ?
C8X C7X C6X 107.6(10) . . ?
C8X C7X H7XA 110.2 . . ?
C8X C7X H7XB 110.2 . . ?
C7X C8X H8XA 109.5 . . ?
C7X C8X H8XB 109.5 . . ?
C7X C8X H8XC 109.5 . . ?
H8XA C8X H8XB 109.5 . . ?
H8XA C8X H8XC 109.5 . . ?
H8XB C8X H8XC 109.5 . . ?
N1X C9X H9XA 108.0 . . ?
N1X C9X H9XB 108.0 . . ?
H9XA C9X H9XB 107.3 . . ?
C10X C9X N1X 117.0(8) . . ?
C10X C9X H9XA 108.0 . . ?
C10X C9X H9XB 108.0 . . ?
C9X C10X H10C 109.7 . . ?
C9X C10X H10D 109.7 . . ?
C9X C10X C11X 110.0(8) . . ?
H10C C10X H10D 108.2 . . ?
C11X C10X H10C 109.7 . . ?
C11X C10X H10D 109.7 . . ?
C10X C11X H11C 108.9 . . ?
C10X C11X H11D 108.9 . . ?
H11C C11X H11D 107.8 . . ?
C12X C11X C10X 113.2(9) . . ?
C12X C11X H11C 108.9 . . ?
C12X C11X H11D 108.9 . . ?
C11X C12X H12D 109.5 . . ?
C11X C12X H12E 109.5 . . ?
C11X C12X H12F 109.5 . . ?
H12D C12X H12E 109.5 . . ?
H12D C12X H12F 109.5 . . ?
H12E C12X H12F 109.5 . . ?
N1X C13X H13C 108.4 . . ?
N1X C13X H13D 108.4 . . ?
H13C C13X H13D 107.4 . . ?
C14X C13X N1X 115.7(8) . . ?
C14X C13X H13C 108.4 . . ?
C14X C13X H13D 108.4 . . ?
C13X C14X H14C 109.4 . . ?
C13X C14X H14D 109.4 . . ?
C13X C14X C15X 111.0(11) . . ?
H14C C14X H14D 108.0 . . ?
C15X C14X H14C 109.4 . . ?
C15X C14X H14D 109.4 . . ?
C14X C15X H15C 108.0 . . ?
C14X C15X H15D 108.0 . . ?
H15C C15X H15D 107.2 . . ?
C16X C15X C14X 117.3(14) . . ?
C16X C15X H15C 108.0 . . ?
C16X C15X H15D 108.0 . . ?
C15X C16X H16D 109.5 . . ?
C15X C16X H16E 109.5 . . ?
C15X C16X H16F 109.5 . . ?
H16D C16X H16E 109.5 . . ?
H16D C16X H16F 109.5 . . ?
H16E C16X H16F 109.5 . . ?
F2 P1 F1 90.16(11) . . ?
F3 P1 F1 179.62(13) . . ?
F3 P1 F2 89.81(11) . . ?
F3 P1 F4 90.02(11) . . ?
F4 P1 F1 90.01(10) . . ?
F4 P1 F2 179.80(15) . . ?
F5 P1 F1 89.97(12) . . ?
F5 P1 F2 90.00(13) . . ?
F5 P1 F3 89.65(12) . . ?
F5 P1 F4 90.11(12) . . ?
F6 P1 F1 90.08(12) . . ?
F6 P1 F2 90.06(13) . . ?
F6 P1 F3 90.29(12) . . ?
F6 P1 F4 89.83(12) . . ?
F6 P1 F5 179.92(17) . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C1A C2A N2A -34.7(2) . . . . ?
N1A C1A C2A C3A -163.0(2) . . . . ?
N1A C1A C6A C5A -177.7(2) . . . . ?
N2A C2A C3A C4A -177.9(2) . . . . ?
N2A C8A N2H C2H -51.5(4) . . . . ?
N2A C8A N2H C7H 95.0(3) . . . . ?
C1A N1A C7A O1A 168.4(3) . . . . ?
C1A N1A C7A N2A -11.8(3) . . . . ?
C1A N1A C8B N1B 89.5(3) . . . . ?
C1A C2A C3A C4A -61.9(3) . . . . ?
C2A N2A C7A O1A 167.2(3) . . . . ?
C2A N2A C7A N1A -12.7(3) . . . . ?
C2A N2A C8A N2H -50.4(4) . . . . ?
C2A C1A C6A C5A -61.4(3) . . . . ?
C2A C3A C4A C5A 54.9(3) . . . . ?
C3A C4A C5A C6A -53.3(4) . . . . ?
C4A C5A C6A C1A 53.8(4) . . . . ?
C6A C1A C2A N2A -162.7(2) . . . . ?
C6A C1A C2A C3A 69.0(3) . . . . ?
C7A N1A C1A C2A 29.8(3) . . . . ?
C7A N1A C1A C6A 150.8(2) . . . . ?
C7A N1A C8B N1B -125.2(3) . . . . ?
C7A N2A C2A C1A 30.2(3) . . . . ?
C7A N2A C2A C3A 150.5(3) . . . . ?
C7A N2A C8A N2H 96.7(3) . . . . ?
C8A N2A C2A C1A -179.4(3) . . . . ?
C8A N2A C2A C3A -59.1(4) . . . . ?
C8A N2A C7A O1A 15.5(5) . . . . ?
C8A N2A C7A N1A -164.3(2) . . . . ?
C8A N2H C2H C1H -178.6(2) . . . . ?
C8A N2H C2H C3H -57.9(4) . . . . ?
C8A N2H C7H O1H 15.3(4) . . . . ?
C8A N2H C7H N1H -165.1(2) . . . . ?
N1B C1B C2B N2B -35.9(2) . . . . ?
N1B C1B C2B C3B -163.5(2) . . . . ?
N1B C1B C6B C5B -177.7(2) . . . . ?
N2B C2B C3B C4B -176.4(2) . . . . ?
C1B N1B C7B O1B 167.3(3) . . . . ?
C1B N1B C7B N2B -13.1(3) . . . . ?
C1B N1B C8B N1A 89.0(3) . . . . ?
C1B C2B C3B C4B -60.6(3) . . . . ?
C2B N2B C7B O1B 167.7(2) . . . . ?
C2B N2B C7B N1B -11.9(3) . . . . ?
C2B N2B C8C N2C -48.6(3) . . . . ?
C2B C1B C6B C5B -61.1(3) . . . . ?
C2B C3B C4B C5B 54.1(3) . . . . ?
C3B C4B C5B C6B -53.1(3) . . . . ?
C4B C5B C6B C1B 53.4(3) . . . . ?
C6B C1B C2B N2B -163.8(2) . . . . ?
C6B C1B C2B C3B 68.7(3) . . . . ?
C7B N1B C1B C2B 31.3(2) . . . . ?
C7B N1B C1B C6B 153.2(2) . . . . ?
C7B N1B C8B N1A -127.7(3) . . . . ?
C7B N2B C2B C1B 30.5(2) . . . . ?
C7B N2B C2B C3B 151.1(3) . . . . ?
C7B N2B C8C N2C 98.6(3) . . . . ?
C8B N1A C1A C2A 178.7(2) . . . . ?
C8B N1A C1A C6A -60.2(4) . . . . ?
C8B N1A C7A O1A 19.4(5) . . . . ?
C8B N1A C7A N2A -160.8(3) . . . . ?
C8B N1B C1B C2B 178.6(2) . . . . ?
C8B N1B C1B C6B -59.5(3) . . . . ?
C8B N1B C7B O1B 20.0(4) . . . . ?
C8B N1B C7B N2B -160.4(2) . . . . ?
N1C C1C C2C N2C -36.6(2) . . . . ?
N1C C1C C2C C3C -164.6(2) . . . . ?
N1C C1C C6C C5C -176.0(2) . . . . ?
N2C C2C C3C C4C -177.3(2) . . . . ?
C1C N1C C7C O1C 166.7(3) . . . . ?
C1C N1C C7C N2C -12.8(3) . . . . ?
C1C N1C C8D N1D 80.2(3) . . . . ?
C1C C2C C3C C4C -61.2(3) . . . . ?
C2C N2C C7C O1C 167.6(3) . . . . ?
C2C N2C C7C N1C -12.8(3) . . . . ?
C2C N2C C8C N2B -51.1(3) . . . . ?
C2C C1C C6C C5C -59.9(3) . . . . ?
C2C C3C C4C C5C 56.1(3) . . . . ?
C3C C4C C5C C6C -55.6(4) . . . . ?
C4C C5C C6C C1C 54.6(3) . . . . ?
C6C C1C C2C N2C -164.74(19) . . . . ?
C6C C1C C2C C3C 67.3(3) . . . . ?
C7C N1C C1C C2C 31.6(2) . . . . ?
C7C N1C C1C C6C 153.3(2) . . . . ?
C7C N1C C8D N1D -131.7(3) . . . . ?
C7C N2C C2C C1C 31.6(2) . . . . ?
C7C N2C C2C C3C 153.0(2) . . . . ?
C7C N2C C8C N2B 96.9(3) . . . . ?
C8C N2B C2B C1B -178.9(2) . . . . ?
C8C N2B C2B C3B -58.3(4) . . . . ?
C8C N2B C7B O1B 15.9(4) . . . . ?
C8C N2B C7B N1B -163.7(2) . . . . ?
C8C N2C C2C C1C -176.8(2) . . . . ?
C8C N2C C2C C3C -55.5(3) . . . . ?
C8C N2C C7C O1C 15.3(4) . . . . ?
C8C N2C C7C N1C -165.2(2) . . . . ?
N1D C1D C2D N2D -35.6(2) . . . . ?
N1D C1D C2D C3D -164.5(2) . . . . ?
N1D C1D C6D C5D -175.4(2) . . . . ?
N2D C2D C3D C4D -178.6(2) . . . . ?
C1D N1D C7D O1D 168.7(2) . . . . ?
C1D N1D C7D N2D -10.5(3) . . . . ?
C1D N1D C8D N1C 83.8(3) . . . . ?
C1D C2D C3D C4D -61.7(3) . . . . ?
C2D N2D C7D O1D 166.3(2) . . . . ?
C2D N2D C7D N1D -14.4(3) . . . . ?
C2D N2D C8E N2E -50.4(4) . . . . ?
C2D C1D C6D C5D -59.5(3) . . . . ?
C2D C3D C4D C5D 55.6(3) . . . . ?
C3D C4D C5D C6D -53.7(3) . . . . ?
C4D C5D C6D C1D 52.6(3) . . . . ?
C6D C1D C2D N2D -163.33(19) . . . . ?
C6D C1D C2D C3D 67.8(3) . . . . ?
C7D N1D C1D C2D 29.6(2) . . . . ?
C7D N1D C1D C6D 151.1(2) . . . . ?
C7D N1D C8D N1C -128.6(3) . . . . ?
C7D N2D C2D C1D 31.9(2) . . . . ?
C7D N2D C2D C3D 153.6(2) . . . . ?
C7D N2D C8E N2E 95.7(3) . . . . ?
C8D N1C C1C C2C -176.7(2) . . . . ?
C8D N1C C1C C6C -55.0(3) . . . . ?
C8D N1C C7C O1C 14.6(4) . . . . ?
C8D N1C C7C N2C -164.9(2) . . . . ?
C8D N1D C1D C2D -179.5(2) . . . . ?
C8D N1D C1D C6D -58.0(3) . . . . ?
C8D N1D C7D O1D 17.4(4) . . . . ?
C8D N1D C7D N2D -161.8(2) . . . . ?
N1E C1E C2E N2E -34.5(2) . . . . ?
N1E C1E C2E C3E -162.6(2) . . . . ?
N1E C1E C6E C5E -178.0(2) . . . . ?
N2E C2E C3E C4E -178.0(3) . . . . ?
C1E N1E C7E O1E 166.5(3) . . . . ?
C1E N1E C7E N2E -13.4(3) . . . . ?
C1E N1E C8F N1F 92.1(3) . . . . ?
C1E C2E C3E C4E -62.2(3) . . . . ?
C2E N2E C7E O1E 169.3(3) . . . . ?
C2E N2E C7E N1E -10.8(3) . . . . ?
C2E N2E C8E N2D -51.7(4) . . . . ?
C2E C1E C6E C5E -61.4(3) . . . . ?
C2E C3E C4E C5E 54.9(4) . . . . ?
C3E C4E C5E C6E -53.1(4) . . . . ?
C4E C5E C6E C1E 53.2(4) . . . . ?
C6E C1E C2E N2E -162.3(2) . . . . ?
C6E C1E C2E C3E 69.6(3) . . . . ?
C7E N1E C1E C2E 30.7(3) . . . . ?
C7E N1E C1E C6E 152.3(3) . . . . ?
C7E N1E C8F N1F -126.0(3) . . . . ?
C7E N2E C2E C1E 29.0(3) . . . . ?
C7E N2E C2E C3E 149.2(3) . . . . ?
C7E N2E C8E N2D 97.8(3) . . . . ?
C8E N2D C2D C1D -178.3(2) . . . . ?
C8E N2D C2D C3D -56.7(4) . . . . ?
C8E N2D C7D O1D 15.1(4) . . . . ?
C8E N2D C7D N1D -165.7(2) . . . . ?
C8E N2E C2E C1E -178.7(2) . . . . ?
C8E N2E C2E C3E -58.5(4) . . . . ?
C8E N2E C7E O1E 15.6(4) . . . . ?
C8E N2E C7E N1E -164.4(2) . . . . ?
N1F C1F C6F C5F -179.0(3) . . . . ?
N2F C2F C1F N1F -35.5(2) . . . . ?
N2F C2F C1F C6F -163.7(2) . . . . ?
N2F C2F C3F C4F -175.0(3) . . . . ?
C2F N2F C7F O1F 169.0(3) . . . . ?
C2F N2F C7F N1F -12.8(3) . . . . ?
C2F N2F C8G N1G -54.1(4) . . . . ?
C2F C1F C6F C5F -62.2(3) . . . . ?
C1F N1F C7F O1F 166.1(3) . . . . ?
C1F N1F C7F N2F -12.1(3) . . . . ?
C1F N1F C8F N1E 91.9(3) . . . . ?
C1F C2F C3F C4F -60.0(3) . . . . ?
C1F C6F C5F C4F 54.1(4) . . . . ?
C6F C5F C4F C3F -53.0(5) . . . . ?
C5F C4F C3F C2F 53.5(4) . . . . ?
C3F C2F C1F N1F -162.5(2) . . . . ?
C3F C2F C1F C6F 69.3(3) . . . . ?
C7F N1F C1F C2F 30.5(3) . . . . ?
C7F N1F C1F C6F 152.5(3) . . . . ?
C7F N1F C8F N1E -125.0(3) . . . . ?
C7F N2F C2F C1F 30.8(3) . . . . ?
C7F N2F C2F C3F 150.6(3) . . . . ?
C7F N2F C8G N1G 91.0(3) . . . . ?
C8F N1E C1E C2E 176.4(2) . . . . ?
C8F N1E C1E C6E -62.0(3) . . . . ?
C8F N1E C7E O1E 20.2(4) . . . . ?
C8F N1E C7E N2E -159.8(3) . . . . ?
C8F N1F C1F C2F 177.2(2) . . . . ?
C8F N1F C1F C6F -60.9(4) . . . . ?
C8F N1F C7F O1F 19.0(4) . . . . ?
C8F N1F C7F N2F -159.2(2) . . . . ?
N1G C2G C3G C4G -177.5(3) . . . . ?
N2G C1G C2G N1G -35.8(2) . . . . ?
N2G C1G C2G C3G -163.5(3) . . . . ?
N2G C1G C6G C5G -176.4(3) . . . . ?
C1G N2G C7G O1G 166.3(3) . . . . ?
C1G N2G C7G N1G -13.3(3) . . . . ?
C1G N2G C8H N1H 85.3(3) . . . . ?
C1G C2G C3G C4G -62.3(4) . . . . ?
C2G N1G C7G O1G 168.4(3) . . . . ?
C2G N1G C7G N2G -12.0(3) . . . . ?
C2G N1G C8G N2F -54.8(3) . . . . ?
C2G C1G C6G C5G -60.5(3) . . . . ?
C2G C3G C4G C5G 55.3(4) . . . . ?
C3G C4G C5G C6G -52.9(5) . . . . ?
C4G C5G C6G C1G 52.6(4) . . . . ?
C6G C1G C2G N1G -163.3(2) . . . . ?
C6G C1G C2G C3G 69.1(3) . . . . ?
C7G N1G C2G C1G 30.5(3) . . . . ?
C7G N1G C2G C3G 150.5(3) . . . . ?
C7G N1G C8G N2F 93.1(3) . . . . ?
C7G N2G C1G C2G 31.4(3) . . . . ?
C7G N2G C1G C6G 152.6(2) . . . . ?
C7G N2G C8H N1H -131.8(2) . . . . ?
C8G N2F C2F C1F 179.3(2) . . . . ?
C8G N2F C2F C3F -60.9(4) . . . . ?
C8G N2F C7F O1F 19.2(4) . . . . ?
C8G N2F C7F N1F -162.5(2) . . . . ?
C8G N1G C2G C1G -178.6(2) . . . . ?
C8G N1G C2G C3G -58.6(4) . . . . ?
C8G N1G C7G O1G 16.1(4) . . . . ?
C8G N1G C7G N2G -164.3(2) . . . . ?
N1H C1H C2H N2H -35.8(2) . . . . ?
N1H C1H C2H C3H -165.2(2) . . . . ?
N1H C1H C6H C5H -175.1(2) . . . . ?
N2H C2H C3H C4H -178.5(2) . . . . ?
C1H N1H C7H O1H 168.3(3) . . . . ?
C1H N1H C7H N2H -11.3(3) . . . . ?
C1H N1H C8H N2G 83.1(3) . . . . ?
C1H C2H C3H C4H -62.2(3) . . . . ?
C2H N2H C7H O1H 166.5(3) . . . . ?
C2H N2H C7H N1H -13.9(3) . . . . ?
C2H C1H C6H C5H -59.5(3) . . . . ?
C2H C3H C4H C5H 56.1(3) . . . . ?
C3H C4H C5H C6H -53.2(3) . . . . ?
C4H C5H C6H C1H 52.0(3) . . . . ?
C6H C1H C2H N2H -162.69(19) . . . . ?
C6H C1H C2H C3H 68.0(3) . . . . ?
C7H N1H C1H C2H 30.2(3) . . . . ?
C7H N1H C1H C6H 151.3(2) . . . . ?
C7H N1H C8H N2G -132.3(2) . . . . ?
C7H N2H C2H C1H 31.7(3) . . . . ?
C7H N2H C2H C3H 152.3(3) . . . . ?
C8H N2G C1G C2G 178.3(2) . . . . ?
C8H N2G C1G C6G -60.5(3) . . . . ?
C8H N2G C7G O1G 19.2(4) . . . . ?
C8H N2G C7G N1G -160.4(2) . . . . ?
C8H N1H C1H C2H 178.3(2) . . . . ?
C8H N1H C1H C6H -60.7(3) . . . . ?
C8H N1H C7H O1H 19.7(4) . . . . ?
C8H N1H C7H N2H -160.0(2) . . . . ?
N1T C1T C2T C3T -171.7(4) . . . . ?
N1T C5T C6T C7T 173.9(5) . . . . ?
N1T C9T C10T C11T -171.5(3) . . . . ?
N1T C13T C14T C15T -167.4(3) . . . . ?
C1T N1T C5T C6T 59.5(4) . . . . ?
C1T N1T C9T C10T 51.8(4) . . . . ?
C1T N1T C13T C14T -168.6(3) . . . . ?
C1T C2T C3T C4T -172.5(4) . . . . ?
C5T N1T C1T C2T 175.2(4) . . . . ?
C5T N1T C9T C10T -68.0(4) . . . . ?
C5T N1T C13T C14T -48.3(4) . . . . ?
C5T C6T C7T C8T 169.9(6) . . . . ?
C9T N1T C1T C2T 56.2(5) . . . . ?
C9T N1T C5T C6T 179.8(3) . . . . ?
C9T N1T C13T C14T 71.4(4) . . . . ?
C9T C10T C11T C12T -172.3(3) . . . . ?
C13T N1T C1T C2T -63.1(5) . . . . ?
C13T N1T C5T C6T -59.9(4) . . . . ?
C13T N1T C9T C10T 170.3(3) . . . . ?
C13T C14T C15T C16T -173.0(4) . . . . ?
N1X C1X C2X C3X 176.6(9) . . . . ?
N1X C5X C6X C7X 178.0(10) . . . . ?
N1X C9X C10X C11X 170.0(9) . . . . ?
N1X C13X C14X C15X -176.1(11) . . . . ?
C1X N1X C5X C6X 177.7(9) . . . . ?
C1X N1X C9X C10X -54.7(11) . . . . ?
C1X N1X C13X C14X -55.4(12) . . . . ?
C1X C2X C3X C4X 177.0(10) . . . . ?
C5X N1X C1X C2X 71.0(12) . . . . ?
C5X N1X C9X C10X -173.8(8) . . . . ?
C5X N1X C13X C14X 64.2(13) . . . . ?
C5X C6X C7X C8X -155.3(12) . . . . ?
C9X N1X C1X C2X -47.8(13) . . . . ?
C9X N1X C5X C6X -62.0(11) . . . . ?
C9X N1X C13X C14X -175.9(10) . . . . ?
C9X C10X C11X C12X 169.7(9) . . . . ?
C13X N1X C1X C2X -167.3(10) . . . . ?
C13X N1X C5X C6X 58.6(12) . . . . ?
C13X N1X C9X C10X 64.0(10) . . . . ?
C13X C14X C15X C16X 99(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
0 0 1 0.1352 0.0000 -0.0000 1.0000 0.0308 0.0195 0.0634
0 0 -1 0.1441 -0.0000 0.0000 -1.0000 -0.0308 -0.0195 -0.0634
1 1 0 0.1226 1.0000 1.0000 -0.0000 0.0760 0.0524 -0.0531
-1 -1 0 0.1283 -1.0000 -1.0000 0.0000 -0.0760 -0.0524 0.0531
1 -1 0 0.0255 1.0000 -1.0000 -0.0000 0.0612 -0.0867 -0.0030
-1 1 0 0.0450 -1.0000 1.0000 0.0000 -0.0612 0.0867 0.0030
0 -1 -1 0.1349 -0.0000 -1.0000 -1.0000 -0.0382 -0.0891 -0.0384
-2 1 -1 0.1022 -2.0000 1.0000 -1.0000 -0.1606 0.0844 -0.0324
2 -1 0 0.0529 1.9999 -1.0000 -0.0000 0.1298 -0.1039 -0.0310
2 0 -1 0.1217 1.9999 0.0000 -1.0000 0.1063 -0.0538 -0.1194

_olex2_exptl_crystal_mounting_method 'MiTeGen 0.2 mm'
_olex2_submission_special_instructions 'No special instructions were received'

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

data_all-R_cycHC8_TBPSbF6
_database_code_depnum_ccdc_archive 'CCDC 1514737'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6SC05058A 2016
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

_audit_creation_date             2016-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H96 N16 O8, C16 H36 P, F6 Sb, 2(C H4 O)'
_chemical_formula_sum            'C82 H140 F6 N16 O10 P Sb'
_chemical_formula_weight         1776.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C82 H140 N16 O10 P Sb F6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   20.20836(17)
_cell_length_b                   21.3780(2)
_cell_length_c                   20.70075(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.0578(8)
_cell_angle_gamma                90
_cell_volume                     8943.00(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49996
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.1330
_cell_measurement_theta_min      4.3360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.1754
_exptl_crystal_size_mid          0.1528
_exptl_crystal_size_min          0.1056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         74.306
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -115.00  -14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -57.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -18.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -37.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -34.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013  -77.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
  5 omega   81.00  178.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   45.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega   74.00  178.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   77.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
  7 omega   78.00  164.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   61.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega   78.00  104.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   61.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00  106.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
 10 omega   94.00  163.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  125.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
 11 omega  117.00  176.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   77.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
 12 omega   97.00  168.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  125.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega   74.00  100.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   33.00  107.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   91.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 16 omega   78.00  113.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   61.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 17 omega   77.00  103.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   63.0000  -39.8282 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0555433000
_diffrn_orient_matrix_UB_12      -0.0286074000
_diffrn_orient_matrix_UB_13      -0.0416283000
_diffrn_orient_matrix_UB_21      -0.0348291000
_diffrn_orient_matrix_UB_22      0.0640651000
_diffrn_orient_matrix_UB_23      -0.0025750000
_diffrn_orient_matrix_UB_31      0.0388635000
_diffrn_orient_matrix_UB_32      0.0165796000
_diffrn_orient_matrix_UB_33      -0.0616194000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                33696
_reflns_number_total             33880
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
Mercury CSD 3.3 (Macrae, C. F., et al. (2006). J. Appl. Cryst. 39, 453-457)
POV-Ray 3.7 (Persistence of Vision Pty. Ltd. (2004)) 
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 15010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0114(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2106
_refine_ls_number_reflns         33880
_refine_ls_number_restraints     3641
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.005
_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)+(0.0552P)²+3.1795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7944(6) 0.2056(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O1S-C1S \\sim O2S-C2S \\sim O3S-C3S \\sim O4S-C4S
 with sigma of 0.01
4. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C1B, C2B, C3B, C4B, C5B, C6B, C7B,
 C8B, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, C2D, C1D, C6D, C5D, C4D, C3D, C7D,
  C8D, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8E, C1F, C2F, C3F, C4F, C5F, C6F,
 C7F, C8F, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G, C1H, C2H, C3H, C4H, C5H, C6H,
  C7H, C8H, C1I, C2I, C3I, C4I, C5I, C6I, C7I, C8I, C1J, C2J, C3J, C4J, C5J,
 C6J, C7J, C8J, C1K, C2K, C3K, C4K, C5K, C6K, C7K, C8K, C1L, C2L, C3L, C4L, C5L,
  C6L, C7L, C8L, C1M, C2M, C3M, C4M, C5M, C6M, C7M, C8M, C1N, C2N, C3N, C4N,
 C5N, C6N, C7N, C8N, C1O, C2O, C3O, C4O, C5O, C6O, C7O, C8O, C2P, C1P, C6P, C5P,
  C4P, C3P, C7P, C8P, C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T, C9T, C10T, C11T,
 C12T, C13T, C14T, C15T, C16T, C1X, C2X, C3X, C4X, C5X, C6X, C7X, C8X, C9X,
 C10X, C11X, C12X, C13X, C14X, C15X, C16X, C2S, C1S, C3S, C4S, N1A, N2A, N1B,
 N2B, N1C, N2C, N2D, N1D, N1E, N2E, N1F, N2F, N1G, N2G, N1H, N2H, N1I, N2I, N1J,
  N2J, N1K, N2K, N1L, N2L, N1M, N2M, N1N, N2N, N1O, N2O, N2P, N1P, O1A, O1B,
 O1C, O1D, O1E, O1F, O1G, O1H, O1I, O1J, O1K, O1L, O1M, O1N, O1O, O1P, O2S, O1S,
  O3S, O4S, F1A, F2A, F3A, F4A, F5A, F6A, F1B, F2B, F3B, F4B, F5B, F6B, P1T,
 P1X, Sb1, Sb2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1D, N2D, N1D, C2D, C1D, C6D, C5D, C4D, C3D, C7D, C8D} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A}
{O1D, N1D, N2D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1B, N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B}
{O1D, N2D, N1D, C2D, C1D, C6D, C5D, C4D, C3D, C7D, C8D} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1C, N1C, N2C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C}
{O1D, N2D, N1D, C2D, C1D, C6D, C5D, C4D, C3D, C7D, C8D} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1E, N1E, N2E, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8E}
{O1D, N1D, N2D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1F, N1F, N2F, C1F, C2F, C3F, C4F, C5F, C6F, C7F, C8F}
{O1D, N2D, N1D, C2D, C1D, C6D, C5D, C4D, C3D, C7D, C8D} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1G, N1G, N2G, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G}
{O1D, N1D, N2D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1H, N1H, N2H, C1H, C2H, C3H, C4H, C5H, C6H, C7H, C8H}
{O1P, N2P, N1P, C2P, C1P, C6P, C5P, C4P, C3P, C7P, C8P} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1I, N1I, N2I, C1I, C2I, C3I, C4I, C5I, C6I, C7I, C8I}
{O1P, N1P, N2P, C1P, C2P, C3P, C4P, C5P, C6P, C7P, C8P} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1J, N1J, N2J, C1J, C2J, C3J, C4J, C5J, C6J, C7J, C8J}
{O1P, N2P, N1P, C2P, C1P, C6P, C5P, C4P, C3P, C7P, C8P} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1K, N1K, N2K, C1K, C2K, C3K, C4K, C5K, C6K, C7K, C8K}
{O1P, N1P, N2P, C1P, C2P, C3P, C4P, C5P, C6P, C7P, C8P} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1L, N1L, N2L, C1L, C2L, C3L, C4L, C5L, C6L, C7L, C8L}
{O1P, N2P, N1P, C2P, C1P, C6P, C5P, C4P, C3P, C7P, C8P} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1M, N1M, N2M, C1M, C2M, C3M, C4M, C5M, C6M, C7M, C8M}
{O1P, N1P, N2P, C1P, C2P, C3P, C4P, C5P, C6P, C7P, C8P} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1N, N1N, N2N, C1N, C2N, C3N, C4N, C5N, C6N, C7N, C8N}
{O1P, N2P, N1P, C2P, C1P, C6P, C5P, C4P, C3P, C7P, C8P} sigma for 1-2: 0.01,
1-3: 0.02
as
{O1O, N1O, N2O, C1O, C2O, C3O, C4O, C5O, C6O, C7O, C8O}
{P1T, C5T, C6T, C7T, C8T} sigma for 1-2: 0.01, 1-3: 0.02
{P1T, C9T, C10T, C11T, C12T} sigma for 1-2: 0.01, 1-3: 0.02
{P1T, C13T, C14T, C15T, C16T} sigma for 1-2: 0.01, 1-3: 0.02
as
{P1T, C1T, C2T, C3T, C4T}
{P1X, C5X, C6X, C7X, C8X} sigma for 1-2: 0.01, 1-3: 0.02
{P1X, C9X, C10X, C11X, C12X} sigma for 1-2: 0.01, 1-3: 0.02
{P1X, C13X, C14X, C15X, C16X} sigma for 1-2: 0.01, 1-3: 0.02
as
{P1X, C1X, C2X, C3X, C4X}
6.a Ternary CH refined with riding coordinates:
 C1A(H1A), C2A(H2A), C1B(H1B), C2B(H2B), C1C(H1C), C2C(H2C), C2D(H2D),
 C1D(H1D), C1E(H1E), C2E(H2E), C1F(H1F), C2F(H2F), C1G(H1G), C2G(H2G), C1H(H1H),
  C2H(H2H), C1I(H1I), C2I(H2I), C1J(H1J), C2J(H2J), C1K(H1K), C2K(H2K),
 C1L(H1L), C2L(H2L), C1M(H1M), C2M(H2M), C1N(H1N), C2N(H2N), C1O(H1O), C2O(H2O),
  C2P(H2P), C1P(H1P)
6.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C8A(H8AA,
 H8AB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB),
 C8B(H8BA,H8BB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB),
  C8C(H8CA,H8CB), C6D(H6DA,H6DB), C5D(H5DA,H5DB), C4D(H4DA,H4DB), C3D(H3DA,
 H3DB), C8D(H8DA,H8DB), C3E(H3EA,H3EB), C4E(H4EA,H4EB), C5E(H5EA,H5EB),
 C6E(H6EA,H6EB), C8E(H8EA,H8EB), C3F(H3FA,H3FB), C4F(H4FA,H4FB), C5F(H5FA,H5FB),
  C6F(H6FA,H6FB), C8F(H8FA,H8FB), C3G(H3GA,H3GB), C4G(H4GA,H4GB), C5G(H5GA,
 H5GB), C6G(H6GA,H6GB), C8G(H8GA,H8GB), C3H(H3HA,H3HB), C4H(H4HA,H4HB),
 C5H(H5HA,H5HB), C6H(H6HA,H6HB), C8H(H8HA,H8HB), C3I(H3IA,H3IB), C4I(H4IA,H4IB),
  C5I(H5IA,H5IB), C6I(H6IA,H6IB), C8I(H8IA,H8IB), C3J(H3JA,H3JB), C4J(H4JA,
 H4JB), C5J(H5JA,H5JB), C6J(H6JA,H6JB), C8J(H8JA,H8JB), C3K(H3KA,H3KB),
 C4K(H4KA,H4KB), C5K(H5KA,H5KB), C6K(H6KA,H6KB), C8K(H8KA,H8KB), C3L(H3LA,H3LB),
  C4L(H4LA,H4LB), C5L(H5LA,H5LB), C6L(H6LA,H6LB), C8L(H8LA,H8LB), C3M(H3MA,
 H3MB), C4M(H4MA,H4MB), C5M(H5MA,H5MB), C6M(H6MA,H6MB), C8M(H8MA,H8MB),
 C3N(H3NA,H3NB), C4N(H4NA,H4NB), C5N(H5NA,H5NB), C6N(H6NA,H6NB), C8N(H8NA,H8NB),
  C3O(H3OA,H3OB), C4O(H4OA,H4OB), C5O(H5OA,H5OB), C6O(H6OA,H6OB), C8O(H8OA,
 H8OB), C6P(H6PA,H6PB), C5P(H5PA,H5PB), C4P(H4PA,H4PB), C3P(H3PA,H3PB),
 C8P(H8PA,H8PB), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB), C5T(H5TA,H5TB),
  C6T(H6TA,H6TB), C7T(H7TA,H7TB), C9T(H9TA,H9TB), C10T(H10C,H10D), C11T(H11C,
 H11D), C13T(H13C,H13D), C14T(H14C,H14D), C15T(H15C,H15D), C1X(H1XA,H1XB),
 C2X(H2XA,H2XB), C3X(H3XA,H3XB), C5X(H5XA,H5XB), C6X(H6XA,H6XB), C7X(H7XA,H7XB),
  C9X(H9XA,H9XB), C10X(H10A,H10B), C11X(H11A,H11B), C13X(H13A,H13B), C14X(H14A,
 H14B), C15X(H15A,H15B)
6.c Idealised Me refined as rotating group:
 C4T(H4TA,H4TB,H4TC), C8T(H8TA,H8TB,H8TC), C12T(H12D,H12E,H12F), C16T(H16D,
 H16E,H16F), C4X(H4XA,H4XB,H4XC), C8X(H8XA,H8XB,H8XC), C12X(H12A,H12B,H12C),
 C16X(H16A,H16B,H16C), C2S(H2SA,H2SB,H2SC), C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,
 H3SC), C4S(H4SA,H4SB,H4SC)
6.d Idealised tetrahedral OH refined as rotating group:
 O2S(H2S), O1S(H1S), O3S(H3S), O4S(H4S)
;
_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
O1A O 0.73797(18) 0.56371(18) -0.11238(18) 0.0340(8) Uani 1 1 d D U . . .
N1A N 0.72712(18) 0.64423(19) -0.03887(17) 0.0239(8) Uani 1 1 d D U . . .
N2A N 0.66782(18) 0.64832(19) -0.12959(16) 0.0230(7) Uani 1 1 d D U . . .
C1A C 0.7007(2) 0.7080(2) -0.0428(2) 0.0233(9) Uani 1 1 d D U . . .
H1A H 0.7331 0.7345 -0.0671 0.028 Uiso 1 1 calc R . . . .
C2A C 0.6410(2) 0.6965(2) -0.0858(2) 0.0208(9) Uani 1 1 d D U . . .
H2A H 0.6053 0.6771 -0.0591 0.025 Uiso 1 1 calc R . . . .
C3A C 0.6156(2) 0.7581(2) -0.1126(2) 0.0242(9) Uani 1 1 d D U . . .
H3AA H 0.5771 0.7511 -0.1412 0.029 Uiso 1 1 calc R . . . .
H3AB H 0.6506 0.7797 -0.1375 0.029 Uiso 1 1 calc R . . . .
C4A C 0.5956(3) 0.7972(2) -0.0532(2) 0.0292(10) Uani 1 1 d D U . . .
H4AA H 0.5804 0.8389 -0.0678 0.035 Uiso 1 1 calc R . . . .
H4AB H 0.5580 0.7765 -0.0313 0.035 Uiso 1 1 calc R . . . .
C5A C 0.6526(3) 0.8055(2) -0.0048(3) 0.0345(12) Uani 1 1 d D U . . .
H5AA H 0.6365 0.8292 0.0331 0.041 Uiso 1 1 calc R . . . .
H5AB H 0.6883 0.8302 -0.0253 0.041 Uiso 1 1 calc R . . . .
C6A C 0.6811(3) 0.7423(2) 0.0181(2) 0.0289(10) Uani 1 1 d D U . . .
H6AA H 0.7201 0.7489 0.0464 0.035 Uiso 1 1 calc R . . . .
H6AB H 0.6474 0.7183 0.0423 0.035 Uiso 1 1 calc R . . . .
C7A C 0.7137(2) 0.6140(2) -0.0957(2) 0.0241(9) Uani 1 1 d D U . . .
C8A C 0.6323(2) 0.6217(2) -0.1835(2) 0.0240(9) Uani 1 1 d D U . . .
H8AA H 0.6276 0.6542 -0.2172 0.029 Uiso 1 1 calc R . . . .
H8AB H 0.6595 0.5876 -0.2020 0.029 Uiso 1 1 calc R . . . .
O1B O 0.83494(16) 0.70239(17) 0.10569(18) 0.0289(7) Uani 1 1 d D U . . .
N1B N 0.76940(19) 0.62209(18) 0.06592(18) 0.0236(8) Uani 1 1 d D U . . .
N2B N 0.78838(19) 0.62649(18) 0.17222(18) 0.0226(8) Uani 1 1 d D U . . .
C1B C 0.7454(2) 0.5631(2) 0.0930(2) 0.0232(9) Uani 1 1 d D U . . .
H1B H 0.7824 0.5321 0.0921 0.028 Uiso 1 1 calc R . . . .
C2B C 0.7335(2) 0.5822(2) 0.1624(2) 0.0218(9) Uani 1 1 d D U . . .
H2B H 0.6909 0.6060 0.1644 0.026 Uiso 1 1 calc R . . . .
C3B C 0.7268(2) 0.5242(2) 0.2044(2) 0.0269(10) Uani 1 1 d D U . . .
H3BA H 0.7205 0.5359 0.2502 0.032 Uiso 1 1 calc R . . . .
H3BB H 0.7668 0.4977 0.2008 0.032 Uiso 1 1 calc R . . . .
C4B C 0.6655(3) 0.4892(2) 0.1784(2) 0.0289(10) Uani 1 1 d D U . . .
H4BA H 0.6604 0.4495 0.2026 0.035 Uiso 1 1 calc R . . . .
H4BB H 0.6256 0.5149 0.1865 0.035 Uiso 1 1 calc R . . . .
C5B C 0.6696(3) 0.4745(2) 0.1059(2) 0.0304(10) Uani 1 1 d D U . . .
H5BA H 0.6272 0.4559 0.0917 0.036 Uiso 1 1 calc R . . . .
H5BB H 0.7048 0.4430 0.0988 0.036 Uiso 1 1 calc R . . . .
C6B C 0.6843(2) 0.5324(2) 0.0644(2) 0.0253(9) Uani 1 1 d D U . . .
H6BA H 0.6925 0.5201 0.0190 0.030 Uiso 1 1 calc R . . . .
H6BB H 0.6464 0.5617 0.0654 0.030 Uiso 1 1 calc R . . . .
C7B C 0.8008(2) 0.6554(2) 0.1139(2) 0.0236(9) Uani 1 1 d D U . . .
C8B C 0.7859(2) 0.6300(2) -0.0012(2) 0.0273(10) Uani 1 1 d D U . . .
H8BA H 0.8065 0.5911 -0.0178 0.033 Uiso 1 1 calc R . . . .
H8BB H 0.8184 0.6644 -0.0058 0.033 Uiso 1 1 calc R . . . .
O1C O 0.73082(18) 0.61542(17) 0.34304(17) 0.0285(7) Uani 1 1 d D U . . .
N1C N 0.65327(19) 0.69266(19) 0.32172(19) 0.0249(8) Uani 1 1 d D U . . .
N2C N 0.74546(18) 0.68970(18) 0.26249(18) 0.0234(8) Uani 1 1 d D U . . .
C1C C 0.6571(2) 0.7525(2) 0.2877(2) 0.0252(9) Uani 1 1 d D U . . .
H1C H 0.6816 0.7827 0.3158 0.030 Uiso 1 1 calc R . . . .
C2C C 0.7018(2) 0.7350(2) 0.2313(2) 0.0235(9) Uani 1 1 d D U . . .
H2C H 0.6745 0.7124 0.1983 0.028 Uiso 1 1 calc R . . . .
C3C C 0.7292(3) 0.7940(2) 0.2005(3) 0.0317(11) Uani 1 1 d D U . . .
H3CA H 0.7589 0.7833 0.1641 0.038 Uiso 1 1 calc R . . . .
H3CB H 0.7545 0.8187 0.2325 0.038 Uiso 1 1 calc R . . . .
C4C C 0.6691(3) 0.8313(3) 0.1762(3) 0.0390(12) Uani 1 1 d D U . . .
H4CA H 0.6847 0.8719 0.1588 0.047 Uiso 1 1 calc R . . . .
H4CB H 0.6481 0.8080 0.1402 0.047 Uiso 1 1 calc R . . . .
C5C C 0.6169(3) 0.8438(2) 0.2283(3) 0.0377(12) Uani 1 1 d D U . . .
H5CA H 0.5778 0.8636 0.2080 0.045 Uiso 1 1 calc R . . . .
H5CB H 0.6352 0.8736 0.2602 0.045 Uiso 1 1 calc R . . . .
C6C C 0.5946(2) 0.7844(2) 0.2639(3) 0.0314(11) Uani 1 1 d D U . . .
H6CA H 0.5655 0.7952 0.3007 0.038 Uiso 1 1 calc R . . . .
H6CB H 0.5699 0.7564 0.2342 0.038 Uiso 1 1 calc R . . . .
C7C C 0.7117(2) 0.6609(2) 0.3122(2) 0.0217(9) Uani 1 1 d D U . . .
C8C C 0.8012(2) 0.6595(2) 0.2322(2) 0.0237(9) Uani 1 1 d D U . . .
H8CA H 0.8202 0.6293 0.2634 0.028 Uiso 1 1 calc R . . . .
H8CB H 0.8354 0.6916 0.2238 0.028 Uiso 1 1 calc R . . . .
O1D O 0.49895(19) 0.75401(16) 0.41426(16) 0.0297(7) Uani 1 1 d D U . . .
N2D N 0.44244(18) 0.66110(18) 0.39636(19) 0.0248(8) Uani 1 1 d D U . . .
N1D N 0.54981(18) 0.66691(18) 0.37015(19) 0.0250(8) Uani 1 1 d D U . . .
C2D C 0.4573(2) 0.6057(2) 0.3561(2) 0.0230(9) Uani 1 1 d D U . . .
H2D H 0.4488 0.6164 0.3098 0.028 Uiso 1 1 calc R . . . .
C1D C 0.5315(2) 0.6009(2) 0.3669(2) 0.0237(9) Uani 1 1 d D U . . .
H1D H 0.5395 0.5815 0.4102 0.028 Uiso 1 1 calc R . . . .
C6D C 0.5623(2) 0.5591(2) 0.3157(2) 0.0268(10) Uani 1 1 d D U . . .
H6DA H 0.6108 0.5565 0.3219 0.032 Uiso 1 1 calc R . . . .
H6DB H 0.5533 0.5759 0.2720 0.032 Uiso 1 1 calc R . . . .
C5D C 0.5304(2) 0.4944(2) 0.3239(3) 0.0315(11) Uani 1 1 d D U . . .
H5DA H 0.5448 0.4763 0.3656 0.038 Uiso 1 1 calc R . . . .
H5DB H 0.5463 0.4665 0.2890 0.038 Uiso 1 1 calc R . . . .
C4D C 0.4542(3) 0.4964(2) 0.3220(3) 0.0342(11) Uani 1 1 d D U . . .
H4DA H 0.4368 0.4542 0.3315 0.041 Uiso 1 1 calc R . . . .
H4DB H 0.4397 0.5081 0.2780 0.041 Uiso 1 1 calc R . . . .
C3D C 0.4250(2) 0.5434(2) 0.3710(3) 0.0312(11) Uani 1 1 d D U . . .
H3DA H 0.3763 0.5463 0.3659 0.037 Uiso 1 1 calc R . . . .
H3DB H 0.4350 0.5302 0.4158 0.037 Uiso 1 1 calc R . . . .
C7D C 0.4973(2) 0.6999(2) 0.3951(2) 0.0240(9) Uani 1 1 d D U . . .
C8D C 0.6171(2) 0.6861(2) 0.3813(2) 0.0269(10) Uani 1 1 d D U . . .
H8DA H 0.6394 0.6548 0.4090 0.032 Uiso 1 1 calc R . . . .
H8DB H 0.6173 0.7266 0.4045 0.032 Uiso 1 1 calc R . . . .
O1E O 0.2808(2) 0.61312(19) 0.33693(19) 0.0376(9) Uani 1 1 d D U . . .
N1E N 0.2927(2) 0.67916(18) 0.24925(18) 0.0234(8) Uani 1 1 d D U . . .
N2E N 0.34423(19) 0.70298(18) 0.34137(17) 0.0229(8) Uani 1 1 d D U . . .
C1E C 0.3133(2) 0.7448(2) 0.2443(2) 0.0215(9) Uani 1 1 d D U . . .
H1E H 0.2766 0.7714 0.2613 0.026 Uiso 1 1 calc R . . . .
C2E C 0.3695(2) 0.7464(2) 0.2930(2) 0.0231(9) Uani 1 1 d D U . . .
H2E H 0.4100 0.7280 0.2728 0.028 Uiso 1 1 calc R . . . .
C3E C 0.3835(3) 0.8138(2) 0.3108(3) 0.0379(13) Uani 1 1 d D U . . .
H3EA H 0.4195 0.8161 0.3431 0.045 Uiso 1 1 calc R . . . .
H3EB H 0.3435 0.8337 0.3291 0.045 Uiso 1 1 calc R . . . .
C4E C 0.4042(4) 0.8467(3) 0.2479(3) 0.0531(18) Uani 1 1 d D U . . .
H4EA H 0.4471 0.8294 0.2334 0.064 Uiso 1 1 calc R . . . .
H4EB H 0.4107 0.8918 0.2569 0.064 Uiso 1 1 calc R . . . .
C5E C 0.3534(3) 0.8398(3) 0.1928(3) 0.0449(15) Uani 1 1 d D U . . .
H5EA H 0.3722 0.8581 0.1529 0.054 Uiso 1 1 calc R . . . .
H5EB H 0.3131 0.8637 0.2039 0.054 Uiso 1 1 calc R . . . .
C6E C 0.3342(3) 0.7710(2) 0.1797(2) 0.0292(10) Uani 1 1 d D U . . .
H6EA H 0.2974 0.7686 0.1482 0.035 Uiso 1 1 calc R . . . .
H6EB H 0.3725 0.7474 0.1623 0.035 Uiso 1 1 calc R . . . .
C7E C 0.3039(2) 0.6602(2) 0.3116(2) 0.0248(9) Uani 1 1 d D U . . .
C8E C 0.3772(2) 0.6883(2) 0.4015(2) 0.0243(9) Uani 1 1 d D U . . .
H8EA H 0.3488 0.6590 0.4260 0.029 Uiso 1 1 calc R . . . .
H8EB H 0.3807 0.7272 0.4271 0.029 Uiso 1 1 calc R . . . .
O1F O 0.18576(18) 0.70929(17) 0.09806(17) 0.0305(8) Uani 1 1 d D U . . .
N1F N 0.24919(19) 0.63549(17) 0.15128(17) 0.0229(8) Uani 1 1 d D U . . .
N2F N 0.21966(19) 0.61693(18) 0.04879(18) 0.0241(8) Uani 1 1 d D U . . .
C1F C 0.2644(2) 0.5697(2) 0.1384(2) 0.0243(9) Uani 1 1 d D U . . .
H1F H 0.2250 0.5436 0.1498 0.029 Uiso 1 1 calc R . . . .
C2F C 0.2714(2) 0.5715(2) 0.0656(2) 0.0269(10) Uani 1 1 d D U . . .
H2F H 0.3153 0.5906 0.0551 0.032 Uiso 1 1 calc R . . . .
C3F C 0.2708(4) 0.5050(2) 0.0390(3) 0.0445(15) Uani 1 1 d D U . . .
H3FA H 0.2741 0.5052 -0.0087 0.053 Uiso 1 1 calc R . . . .
H3FB H 0.2298 0.4829 0.0516 0.053 Uiso 1 1 calc R . . . .
C4F C 0.3324(4) 0.4730(3) 0.0695(3) 0.0513(17) Uani 1 1 d D U . . .
H4FA H 0.3339 0.4288 0.0553 0.062 Uiso 1 1 calc R . . . .
H4FB H 0.3728 0.4939 0.0531 0.062 Uiso 1 1 calc R . . . .
C5F C 0.3330(4) 0.4751(3) 0.1433(3) 0.0492(16) Uani 1 1 d D U . . .
H5FA H 0.3750 0.4570 0.1592 0.059 Uiso 1 1 calc R . . . .
H5FB H 0.2964 0.4489 0.1600 0.059 Uiso 1 1 calc R . . . .
C6F C 0.3255(3) 0.5418(2) 0.1702(3) 0.0373(12) Uani 1 1 d D U . . .
H6FA H 0.3200 0.5407 0.2177 0.045 Uiso 1 1 calc R . . . .
H6FB H 0.3651 0.5671 0.1599 0.045 Uiso 1 1 calc R . . . .
C7F C 0.2153(2) 0.6591(2) 0.0990(2) 0.0220(9) Uani 1 1 d D U . . .
C8F C 0.2346(2) 0.6574(2) 0.2156(2) 0.0237(9) Uani 1 1 d D U . . .
H8FA H 0.2142 0.6230 0.2406 0.028 Uiso 1 1 calc R . . . .
H8FB H 0.2021 0.6920 0.2129 0.028 Uiso 1 1 calc R . . . .
O1G O 0.27481(19) 0.56605(17) -0.11141(19) 0.0347(8) Uani 1 1 d D U . . .
N1G N 0.35525(17) 0.64339(18) -0.10646(18) 0.0228(7) Uani 1 1 d D U . . .
N2G N 0.25980(18) 0.65875(19) -0.05418(18) 0.0248(8) Uani 1 1 d D U . . .
C1G C 0.3537(2) 0.70930(19) -0.0885(2) 0.0198(8) Uani 1 1 d D U . . .
H1G H 0.3331 0.7334 -0.1248 0.024 Uiso 1 1 calc R . . . .
C2G C 0.3051(2) 0.70799(19) -0.0321(2) 0.0199(8) Uani 1 1 d D U . . .
H2G H 0.3289 0.6929 0.0073 0.024 Uiso 1 1 calc R . . . .
C3G C 0.2800(2) 0.7737(2) -0.0197(2) 0.0247(9) Uani 1 1 d D U . . .
H3GA H 0.2470 0.7737 0.0156 0.030 Uiso 1 1 calc R . . . .
H3GB H 0.2590 0.7910 -0.0591 0.030 Uiso 1 1 calc R . . . .
C4G C 0.3408(2) 0.8127(2) -0.0007(2) 0.0259(9) Uani 1 1 d D U . . .
H4GA H 0.3580 0.7973 0.0412 0.031 Uiso 1 1 calc R . . . .
H4GB H 0.3271 0.8568 0.0052 0.031 Uiso 1 1 calc R . . . .
C5G C 0.3968(2) 0.8100(2) -0.0512(2) 0.0265(10) Uani 1 1 d D U . . .
H5GA H 0.4359 0.8324 -0.0341 0.032 Uiso 1 1 calc R . . . .
H5GB H 0.3822 0.8318 -0.0909 0.032 Uiso 1 1 calc R . . . .
C6G C 0.4169(2) 0.7423(2) -0.0685(2) 0.0229(9) Uani 1 1 d D U . . .
H6GA H 0.4492 0.7423 -0.1044 0.027 Uiso 1 1 calc R . . . .
H6GB H 0.4371 0.7213 -0.0308 0.027 Uiso 1 1 calc R . . . .
C7G C 0.2947(2) 0.6174(2) -0.0927(2) 0.0241(9) Uani 1 1 d D U . . .
C8G C 0.2041(2) 0.6364(3) -0.0166(2) 0.0274(10) Uani 1 1 d D U . . .
H8GA H 0.1706 0.6701 -0.0145 0.033 Uiso 1 1 calc R . . . .
H8GB H 0.1839 0.6006 -0.0396 0.033 Uiso 1 1 calc R . . . .
O1H O 0.50931(17) 0.68115(14) -0.21259(15) 0.0239(6) Uani 1 1 d D U . . .
N1H N 0.46063(18) 0.60847(17) -0.14426(18) 0.0208(8) Uani 1 1 d D U . . .
N2H N 0.56754(18) 0.59701(17) -0.16927(17) 0.0206(7) Uani 1 1 d D U . . .
C1H C 0.4797(2) 0.54553(19) -0.1239(2) 0.0235(9) Uani 1 1 d D U . . .
H1H H 0.4714 0.5163 -0.1608 0.028 Uiso 1 1 calc R . . . .
C2H C 0.5537(2) 0.55329(19) -0.1164(2) 0.0223(9) Uani 1 1 d D U . . .
H2H H 0.5628 0.5748 -0.0744 0.027 Uiso 1 1 calc R . . . .
C3H C 0.5870(3) 0.4893(2) -0.1156(2) 0.0303(10) Uani 1 1 d D U . . .
H3HA H 0.6356 0.4938 -0.1111 0.036 Uiso 1 1 calc R . . . .
H3HB H 0.5774 0.4662 -0.1560 0.036 Uiso 1 1 calc R . . . .
C4H C 0.5578(3) 0.4548(3) -0.0569(3) 0.0375(12) Uani 1 1 d D U . . .
H4HA H 0.5752 0.4115 -0.0563 0.045 Uiso 1 1 calc R . . . .
H4HB H 0.5732 0.4758 -0.0169 0.045 Uiso 1 1 calc R . . . .
C5H C 0.4821(3) 0.4523(2) -0.0563(3) 0.0353(11) Uani 1 1 d D U . . .
H5HA H 0.4673 0.4333 -0.0151 0.042 Uiso 1 1 calc R . . . .
H5HB H 0.4669 0.4250 -0.0919 0.042 Uiso 1 1 calc R . . . .
C6H C 0.4499(3) 0.5172(2) -0.0636(2) 0.0283(10) Uani 1 1 d D U . . .
H6HA H 0.4013 0.5132 -0.0682 0.034 Uiso 1 1 calc R . . . .
H6HB H 0.4595 0.5436 -0.0255 0.034 Uiso 1 1 calc R . . . .
C7H C 0.5121(2) 0.63365(18) -0.17891(19) 0.0203(8) Uani 1 1 d D U . . .
C8H C 0.3929(2) 0.6224(2) -0.1615(2) 0.0229(9) Uani 1 1 d D U . . .
H8HA H 0.3924 0.6553 -0.1952 0.027 Uiso 1 1 calc R . . . .
H8HB H 0.3720 0.5845 -0.1798 0.027 Uiso 1 1 calc R . . . .
O1I O 0.25837(18) 0.41620(18) 0.61184(19) 0.0350(8) Uani 1 1 d D U . . .
N1I N 0.23831(18) 0.3299(2) 0.54703(17) 0.0244(7) Uani 1 1 d D U . . .
N2I N 0.17745(18) 0.34217(18) 0.63566(18) 0.0238(8) Uani 1 1 d D U . . .
C1I C 0.2036(2) 0.2709(2) 0.5570(2) 0.0237(9) Uani 1 1 d D U . . .
H1I H 0.2318 0.2435 0.5849 0.028 Uiso 1 1 calc R . . . .
C2I C 0.1453(2) 0.29345(19) 0.5968(2) 0.0207(9) Uani 1 1 d D U . . .
H2I H 0.1128 0.3140 0.5671 0.025 Uiso 1 1 calc R . . . .
C3I C 0.1115(2) 0.2386(2) 0.6293(2) 0.0270(10) Uani 1 1 d D U . . .
H3IA H 0.0738 0.2531 0.6560 0.032 Uiso 1 1 calc R . . . .
H3IB H 0.1430 0.2157 0.6573 0.032 Uiso 1 1 calc R . . . .
C4I C 0.0869(2) 0.1964(2) 0.5739(2) 0.0284(10) Uani 1 1 d D U . . .
H4IA H 0.0663 0.1585 0.5926 0.034 Uiso 1 1 calc R . . . .
H4IB H 0.0525 0.2190 0.5491 0.034 Uiso 1 1 calc R . . . .
C5I C 0.1423(3) 0.1765(2) 0.5277(3) 0.0302(10) Uani 1 1 d D U . . .
H5IA H 0.1229 0.1520 0.4918 0.036 Uiso 1 1 calc R . . . .
H5IB H 0.1736 0.1489 0.5511 0.036 Uiso 1 1 calc R . . . .
C6I C 0.1805(2) 0.2329(2) 0.4997(2) 0.0259(9) Uani 1 1 d D U . . .
H6IA H 0.2188 0.2184 0.4739 0.031 Uiso 1 1 calc R . . . .
H6IB H 0.1513 0.2583 0.4716 0.031 Uiso 1 1 calc R . . . .
C7I C 0.2279(2) 0.3679(2) 0.5997(2) 0.0245(9) Uani 1 1 d D U . . .
C8I C 0.1440(2) 0.3777(2) 0.6856(2) 0.0249(9) Uani 1 1 d D U . . .
H8IA H 0.1741 0.4112 0.7006 0.030 Uiso 1 1 calc R . . . .
H8IB H 0.1355 0.3497 0.7227 0.030 Uiso 1 1 calc R . . . .
O1J O 0.33602(18) 0.25221(19) 0.40531(19) 0.0345(8) Uani 1 1 d D U . . .
N1J N 0.27925(19) 0.34064(19) 0.44000(17) 0.0254(8) Uani 1 1 d D U . . .
N2J N 0.29898(19) 0.3297(2) 0.33460(18) 0.0294(8) Uani 1 1 d D U . . .
C1J C 0.2629(2) 0.4008(2) 0.4098(2) 0.0272(10) Uani 1 1 d D U . . .
H1J H 0.3033 0.4278 0.4102 0.033 Uiso 1 1 calc R . . . .
C2J C 0.2500(2) 0.3795(2) 0.3408(2) 0.0279(10) Uani 1 1 d D U . . .
H2J H 0.2049 0.3602 0.3391 0.033 Uiso 1 1 calc R . . . .
C3J C 0.2507(3) 0.4353(2) 0.2961(2) 0.0352(12) Uani 1 1 d D U . . .
H3JA H 0.2436 0.4219 0.2508 0.042 Uiso 1 1 calc R . . . .
H3JB H 0.2937 0.4574 0.2989 0.042 Uiso 1 1 calc R . . . .
C4J C 0.1944(3) 0.4782(2) 0.3182(2) 0.0371(12) Uani 1 1 d D U . . .
H4JA H 0.1516 0.4571 0.3098 0.044 Uiso 1 1 calc R . . . .
H4JB H 0.1954 0.5170 0.2922 0.044 Uiso 1 1 calc R . . . .
C5J C 0.1981(3) 0.4956(2) 0.3901(2) 0.0393(13) Uani 1 1 d D U . . .
H5JA H 0.1576 0.5190 0.4020 0.047 Uiso 1 1 calc R . . . .
H5JB H 0.2364 0.5237 0.3970 0.047 Uiso 1 1 calc R . . . .
C6J C 0.2050(3) 0.4385(2) 0.4349(2) 0.0297(10) Uani 1 1 d D U . . .
H6JA H 0.2133 0.4522 0.4799 0.036 Uiso 1 1 calc R . . . .
H6JB H 0.1640 0.4132 0.4341 0.036 Uiso 1 1 calc R . . . .
C7J C 0.3075(2) 0.3021(2) 0.3942(2) 0.0281(10) Uani 1 1 d D U . . .
C8J C 0.2964(2) 0.3356(3) 0.5073(2) 0.0283(10) Uani 1 1 d D U . . .
H8JA H 0.3218 0.3731 0.5205 0.034 Uiso 1 1 calc R . . . .
H8JB H 0.3251 0.2985 0.5137 0.034 Uiso 1 1 calc R . . . .
O1K O 0.23891(18) 0.3357(2) 0.16333(18) 0.0386(9) Uani 1 1 d D U . . .
N1K N 0.1572(2) 0.2642(2) 0.1906(2) 0.0327(10) Uani 1 1 d D U . . .
N2K N 0.25121(19) 0.2648(2) 0.2481(2) 0.0311(9) Uani 1 1 d D U . . .
C1K C 0.1570(2) 0.2071(2) 0.2294(2) 0.0315(11) Uani 1 1 d D U . . .
H1K H 0.1783 0.1731 0.2034 0.038 Uiso 1 1 calc R . . . .
C2K C 0.2044(2) 0.2252(2) 0.2836(2) 0.0304(11) Uani 1 1 d D U . . .
H2K H 0.1800 0.2518 0.3155 0.036 Uiso 1 1 calc R . . . .
C3K C 0.2280(3) 0.1665(3) 0.3175(3) 0.0414(13) Uani 1 1 d D U . . .
H3KA H 0.2604 0.1770 0.3518 0.050 Uiso 1 1 calc R . . . .
H3KB H 0.2492 0.1377 0.2864 0.050 Uiso 1 1 calc R . . . .
C4K C 0.1655(3) 0.1360(3) 0.3472(3) 0.0467(14) Uani 1 1 d D U . . .
H4KA H 0.1780 0.0957 0.3674 0.056 Uiso 1 1 calc R . . . .
H4KB H 0.1481 0.1636 0.3817 0.056 Uiso 1 1 calc R . . . .
C5K C 0.1104(3) 0.1242(3) 0.2974(3) 0.0437(14) Uani 1 1 d D U . . .
H5KA H 0.1243 0.0899 0.2683 0.052 Uiso 1 1 calc R . . . .
H5KB H 0.0701 0.1102 0.3204 0.052 Uiso 1 1 calc R . . . .
C6K C 0.0931(3) 0.1819(3) 0.2565(3) 0.0373(12) Uani 1 1 d D U . . .
H6KA H 0.0627 0.1701 0.2210 0.045 Uiso 1 1 calc R . . . .
H6KB H 0.0713 0.2140 0.2835 0.045 Uiso 1 1 calc R . . . .
C7K C 0.2181(2) 0.2931(2) 0.1975(2) 0.0317(11) Uani 1 1 d D U . . .
C8K C 0.3092(2) 0.2936(3) 0.2764(2) 0.0329(11) Uani 1 1 d D U . . .
H8KA H 0.3416 0.2601 0.2861 0.039 Uiso 1 1 calc R . . . .
H8KB H 0.3294 0.3213 0.2436 0.039 Uiso 1 1 calc R . . . .
O1L O -0.00092(17) 0.20670(16) 0.10278(19) 0.0325(8) Uani 1 1 d D U . . .
N1L N 0.05597(19) 0.2939(2) 0.1394(2) 0.0301(9) Uani 1 1 d D U . . .
N2L N -0.04982(19) 0.30494(18) 0.1088(2) 0.0257(8) Uani 1 1 d D U . . .
C1L C 0.0434(2) 0.3613(2) 0.1324(2) 0.0299(11) Uani 1 1 d D U . . .
H1L H 0.0535 0.3733 0.0867 0.036 Uiso 1 1 calc R . . . .
C2L C -0.0310(2) 0.3635(2) 0.1412(2) 0.0277(10) Uani 1 1 d D U . . .
H2L H -0.0415 0.3601 0.1882 0.033 Uiso 1 1 calc R . . . .
C3L C -0.0576(3) 0.4248(2) 0.1157(3) 0.0386(12) Uani 1 1 d D U . . .
H3LA H -0.1062 0.4269 0.1214 0.046 Uiso 1 1 calc R . . . .
H3LB H -0.0474 0.4293 0.0692 0.046 Uiso 1 1 calc R . . . .
C4L C -0.0233(3) 0.4768(3) 0.1550(3) 0.0474(15) Uani 1 1 d D U . . .
H4LA H -0.0363 0.5179 0.1369 0.057 Uiso 1 1 calc R . . . .
H4LB H -0.0393 0.4751 0.2001 0.057 Uiso 1 1 calc R . . . .
C5L C 0.0524(3) 0.4720(3) 0.1550(3) 0.0477(15) Uani 1 1 d D U . . .
H5LA H 0.0706 0.5044 0.1843 0.057 Uiso 1 1 calc R . . . .
H5LB H 0.0690 0.4809 0.1110 0.057 Uiso 1 1 calc R . . . .
C6L C 0.0779(3) 0.4076(3) 0.1765(3) 0.0394(13) Uani 1 1 d D U . . .
H6LA H 0.1265 0.4049 0.1716 0.047 Uiso 1 1 calc R . . . .
H6LB H 0.0664 0.3995 0.2223 0.047 Uiso 1 1 calc R . . . .
C7L C 0.0010(2) 0.2624(2) 0.1162(2) 0.0266(9) Uani 1 1 d D U . . .
C8L C 0.1217(2) 0.2680(3) 0.1308(3) 0.0352(12) Uani 1 1 d D U . . .
H8LA H 0.1180 0.2257 0.1118 0.042 Uiso 1 1 calc R . . . .
H8LB H 0.1467 0.2946 0.1002 0.042 Uiso 1 1 calc R . . . .
O1M O -0.20865(19) 0.37077(18) 0.15734(17) 0.0323(8) Uani 1 1 d D U . . .
N1M N -0.20595(19) 0.30922(17) 0.24981(18) 0.0224(8) Uani 1 1 d D U . . .
N2M N -0.1540(2) 0.27497(19) 0.16128(18) 0.0261(8) Uani 1 1 d D U . . .
C1M C -0.1905(2) 0.2432(2) 0.2609(2) 0.0263(10) Uani 1 1 d D U . . .
H1M H -0.2288 0.2174 0.2457 0.032 Uiso 1 1 calc R . . . .
C2M C -0.1332(2) 0.2340(2) 0.2143(2) 0.0257(9) Uani 1 1 d D U . . .
H2M H -0.0922 0.2516 0.2343 0.031 Uiso 1 1 calc R . . . .
C3M C -0.1228(3) 0.1647(2) 0.2024(3) 0.0414(14) Uani 1 1 d D U . . .
H3MA H -0.0866 0.1579 0.1710 0.050 Uiso 1 1 calc R . . . .
H3MB H -0.1637 0.1452 0.1854 0.050 Uiso 1 1 calc R . . . .
C4M C -0.1046(4) 0.1371(3) 0.2689(3) 0.0562(19) Uani 1 1 d D U . . .
H4MA H -0.1006 0.0911 0.2648 0.067 Uiso 1 1 calc R . . . .
H4MB H -0.0609 0.1536 0.2822 0.067 Uiso 1 1 calc R . . . .
C5M C -0.1555(4) 0.1521(3) 0.3222(3) 0.0560(19) Uani 1 1 d D U . . .
H5MA H -0.1969 0.1290 0.3130 0.067 Uiso 1 1 calc R . . . .
H5MB H -0.1382 0.1370 0.3641 0.067 Uiso 1 1 calc R . . . .
C6M C -0.1715(3) 0.2219(2) 0.3281(2) 0.0337(12) Uani 1 1 d D U . . .
H6MA H -0.2085 0.2286 0.3586 0.040 Uiso 1 1 calc R . . . .
H6MB H -0.1324 0.2454 0.3438 0.040 Uiso 1 1 calc R . . . .
C7M C -0.1911(2) 0.3235(2) 0.18648(19) 0.0248(9) Uani 1 1 d D U . . .
C8M C -0.1177(2) 0.2837(3) 0.1020(2) 0.0272(10) Uani 1 1 d D U . . .
H8MA H -0.1419 0.3144 0.0751 0.033 Uiso 1 1 calc R . . . .
H8MB H -0.1174 0.2435 0.0782 0.033 Uiso 1 1 calc R . . . .
O1N O -0.31687(16) 0.31162(16) 0.40632(16) 0.0252(7) Uani 1 1 d D U . . .
N1N N -0.24061(19) 0.36489(17) 0.34358(17) 0.0211(7) Uani 1 1 d D U . . .
N2N N -0.26167(18) 0.40063(17) 0.44322(18) 0.0211(7) Uani 1 1 d D U . . .
C1N C -0.2109(2) 0.42744(19) 0.3481(2) 0.0211(9) Uani 1 1 d D U . . .
H1N H -0.2444 0.4590 0.3338 0.025 Uiso 1 1 calc R . . . .
C2N C -0.2021(2) 0.43300(19) 0.4207(2) 0.0199(8) Uani 1 1 d D U . . .
H2N H -0.1625 0.4079 0.4338 0.024 Uiso 1 1 calc R . . . .
C3N C -0.1896(2) 0.5011(2) 0.4380(2) 0.0260(10) Uani 1 1 d D U . . .
H3NA H -0.1853 0.5063 0.4854 0.031 Uiso 1 1 calc R . . . .
H3NB H -0.2262 0.5279 0.4224 0.031 Uiso 1 1 calc R . . . .
C4N C -0.1242(2) 0.5182(2) 0.4039(2) 0.0299(10) Uani 1 1 d D U . . .
H4NA H -0.1142 0.5628 0.4121 0.036 Uiso 1 1 calc R . . . .
H4NB H -0.0880 0.4930 0.4227 0.036 Uiso 1 1 calc R . . . .
C5N C -0.1264(3) 0.5072(2) 0.3307(2) 0.0296(10) Uani 1 1 d D U . . .
H5NA H -0.0821 0.5159 0.3123 0.035 Uiso 1 1 calc R . . . .
H5NB H -0.1581 0.5369 0.3110 0.035 Uiso 1 1 calc R . . . .
C6N C -0.1468(2) 0.4400(2) 0.3128(2) 0.0243(9) Uani 1 1 d D U . . .
H6NA H -0.1532 0.4362 0.2656 0.029 Uiso 1 1 calc R . . . .
H6NB H -0.1123 0.4099 0.3265 0.029 Uiso 1 1 calc R . . . .
C7N C -0.2771(2) 0.35470(19) 0.3985(2) 0.0207(8) Uani 1 1 d D U . . .
C8N C -0.2602(2) 0.3391(2) 0.2820(2) 0.0223(9) Uani 1 1 d D U . . .
H8NA H -0.2961 0.3083 0.2888 0.027 Uiso 1 1 calc R . . . .
H8NB H -0.2777 0.3731 0.2543 0.027 Uiso 1 1 calc R . . . .
O1O O -0.20245(18) 0.46579(16) 0.59896(17) 0.0298(7) Uani 1 1 d D U . . .
N1O N -0.13499(19) 0.37830(18) 0.6090(2) 0.0255(8) Uani 1 1 d D U . . .
N2O N -0.22919(18) 0.36959(18) 0.55293(18) 0.0218(8) Uani 1 1 d D U . . .
C1O C -0.1459(2) 0.3114(2) 0.5988(2) 0.0247(9) Uani 1 1 d D U . . .
H1O H -0.1722 0.2948 0.6359 0.030 Uiso 1 1 calc R . . . .
C2O C -0.1904(2) 0.31317(19) 0.5394(2) 0.0225(9) Uani 1 1 d D U . . .
H2O H -0.1623 0.3211 0.5005 0.027 Uiso 1 1 calc R . . . .
C3O C -0.2246(2) 0.2506(2) 0.5312(3) 0.0301(10) Uani 1 1 d D U . . .
H3OA H -0.2545 0.2515 0.4933 0.036 Uiso 1 1 calc R . . . .
H3OB H -0.2510 0.2404 0.5701 0.036 Uiso 1 1 calc R . . . .
C4O C -0.1693(3) 0.2020(2) 0.5213(3) 0.0368(12) Uani 1 1 d D U . . .
H4OA H -0.1893 0.1598 0.5190 0.044 Uiso 1 1 calc R . . . .
H4OB H -0.1472 0.2103 0.4795 0.044 Uiso 1 1 calc R . . . .
C5O C -0.1172(3) 0.2028(2) 0.5754(3) 0.0369(12) Uani 1 1 d D U . . .
H5OA H -0.0809 0.1738 0.5638 0.044 Uiso 1 1 calc R . . . .
H5OB H -0.1376 0.1874 0.6158 0.044 Uiso 1 1 calc R . . . .
C6O C -0.0879(2) 0.2686(2) 0.5876(3) 0.0302(10) Uani 1 1 d D U . . .
H6OA H -0.0586 0.2680 0.6259 0.036 Uiso 1 1 calc R . . . .
H6OB H -0.0620 0.2826 0.5497 0.036 Uiso 1 1 calc R . . . .
C7O C -0.1902(2) 0.4105(2) 0.5882(2) 0.0234(9) Uani 1 1 d D U . . .
C8O C -0.2802(2) 0.3932(2) 0.5102(2) 0.0228(9) Uani 1 1 d D U . . .
H8OA H -0.3185 0.3645 0.5123 0.027 Uiso 1 1 calc R . . . .
H8OB H -0.2950 0.4343 0.5267 0.027 Uiso 1 1 calc R . . . .
O1P O 0.01363(17) 0.33545(17) 0.72035(15) 0.0283(7) Uani 1 1 d D U . . .
N2P N 0.08155(19) 0.40622(19) 0.66642(18) 0.0239(8) Uani 1 1 d D U . . .
N1P N -0.02663(19) 0.40597(18) 0.64466(18) 0.0247(8) Uani 1 1 d D U . . .
C2P C 0.0724(2) 0.4448(2) 0.6086(2) 0.0243(9) Uani 1 1 d D U . . .
H2P H 0.0765 0.4175 0.5695 0.029 Uiso 1 1 calc R . . . .
C1P C 0.0008(2) 0.4635(2) 0.6165(2) 0.0269(10) Uani 1 1 d D U . . .
H1P H -0.0016 0.4973 0.6498 0.032 Uiso 1 1 calc R . . . .
C6P C -0.0277(3) 0.4888(2) 0.5539(2) 0.0320(11) Uani 1 1 d D U . . .
H6PA H -0.0748 0.5002 0.5595 0.038 Uiso 1 1 calc R . . . .
H6PB H -0.0242 0.4572 0.5191 0.038 Uiso 1 1 calc R . . . .
C5P C 0.0140(3) 0.5473(2) 0.5374(3) 0.0383(12) Uani 1 1 d D U . . .
H5PA H 0.0005 0.5632 0.4944 0.046 Uiso 1 1 calc R . . . .
H5PB H 0.0046 0.5805 0.5695 0.046 Uiso 1 1 calc R . . . .
C4P C 0.0886(3) 0.5344(3) 0.5368(3) 0.0394(12) Uani 1 1 d D U . . .
H4PA H 0.1123 0.5744 0.5306 0.047 Uiso 1 1 calc R . . . .
H4PB H 0.0989 0.5072 0.4994 0.047 Uiso 1 1 calc R . . . .
C3P C 0.1147(3) 0.5028(2) 0.5986(2) 0.0341(11) Uani 1 1 d D U . . .
H3PA H 0.1619 0.4912 0.5935 0.041 Uiso 1 1 calc R . . . .
H3PB H 0.1107 0.5314 0.6360 0.041 Uiso 1 1 calc R . . . .
C7P C 0.0222(2) 0.3780(2) 0.6811(2) 0.0234(9) Uani 1 1 d D U . . .
C8P C -0.0953(2) 0.4013(3) 0.6623(2) 0.0281(10) Uani 1 1 d D U . . .
H8PA H -0.1117 0.4430 0.6756 0.034 Uiso 1 1 calc R . . . .
H8PB H -0.0999 0.3726 0.6996 0.034 Uiso 1 1 calc R . . . .
P1T P 0.52550(5) 0.22874(5) 0.38980(5) 0.0185(2) Uani 1 1 d D U . . .
C1T C 0.4663(2) 0.1689(2) 0.3683(2) 0.0234(9) Uani 1 1 d D U . . .
H1TA H 0.4322 0.1876 0.3399 0.028 Uiso 1 1 calc R . . . .
H1TB H 0.4893 0.1359 0.3434 0.028 Uiso 1 1 calc R . . . .
C2T C 0.4323(2) 0.1389(2) 0.4265(2) 0.0261(9) Uani 1 1 d D U . . .
H2TA H 0.4656 0.1168 0.4530 0.031 Uiso 1 1 calc R . . . .
H2TB H 0.4121 0.1720 0.4535 0.031 Uiso 1 1 calc R . . . .
C3T C 0.3787(2) 0.0928(2) 0.4054(3) 0.0297(10) Uani 1 1 d D U . . .
H3TA H 0.3531 0.1115 0.3695 0.036 Uiso 1 1 calc R . . . .
H3TB H 0.4002 0.0544 0.3889 0.036 Uiso 1 1 calc R . . . .
C4T C 0.3317(3) 0.0753(3) 0.4593(3) 0.0391(13) Uani 1 1 d D U . . .
H4TA H 0.2983 0.0462 0.4427 0.059 Uiso 1 1 calc GR . . . .
H4TB H 0.3099 0.1131 0.4756 0.059 Uiso 1 1 calc GR . . . .
H4TC H 0.3565 0.0553 0.4943 0.059 Uiso 1 1 calc GR . . . .
C5T C 0.5934(2) 0.1926(2) 0.4324(2) 0.0223(9) Uani 1 1 d D U . . .
H5TA H 0.6207 0.2256 0.4526 0.027 Uiso 1 1 calc R . . . .
H5TB H 0.5754 0.1660 0.4674 0.027 Uiso 1 1 calc R . . . .
C6T C 0.6376(2) 0.1523(2) 0.3887(2) 0.0262(9) Uani 1 1 d D U . . .
H6TA H 0.6094 0.1248 0.3619 0.031 Uiso 1 1 calc R . . . .
H6TB H 0.6629 0.1800 0.3594 0.031 Uiso 1 1 calc R . . . .
C7T C 0.6858(3) 0.1121(2) 0.4274(3) 0.0336(11) Uani 1 1 d D U . . .
H7TA H 0.7194 0.0948 0.3975 0.040 Uiso 1 1 calc R . . . .
H7TB H 0.7091 0.1390 0.4590 0.040 Uiso 1 1 calc R . . . .
C8T C 0.6531(4) 0.0588(3) 0.4631(3) 0.0467(15) Uani 1 1 d D U . . .
H8TA H 0.6341 0.0294 0.4319 0.070 Uiso 1 1 calc GR . . . .
H8TB H 0.6180 0.0753 0.4909 0.070 Uiso 1 1 calc GR . . . .
H8TC H 0.6861 0.0372 0.4897 0.070 Uiso 1 1 calc GR . . . .
C9T C 0.5574(2) 0.2659(2) 0.3182(2) 0.0207(8) Uani 1 1 d D U . . .
H9TA H 0.5977 0.2896 0.3302 0.025 Uiso 1 1 calc R . . . .
H9TB H 0.5708 0.2329 0.2873 0.025 Uiso 1 1 calc R . . . .
C10T C 0.5098(2) 0.3104(2) 0.2839(2) 0.0223(9) Uani 1 1 d D U . . .
H10C H 0.4695 0.2874 0.2708 0.027 Uiso 1 1 calc R . . . .
H10D H 0.4965 0.3443 0.3139 0.027 Uiso 1 1 calc R . . . .
C11T C 0.5425(3) 0.3387(2) 0.2245(2) 0.0297(10) Uani 1 1 d D U . . .
H11C H 0.5575 0.3045 0.1957 0.036 Uiso 1 1 calc R . . . .
H11D H 0.5821 0.3626 0.2381 0.036 Uiso 1 1 calc R . . . .
C12T C 0.4966(3) 0.3819(2) 0.1868(2) 0.0339(11) Uani 1 1 d D U . . .
H12D H 0.5206 0.4001 0.1503 0.051 Uiso 1 1 calc GR . . . .
H12E H 0.4809 0.4154 0.2152 0.051 Uiso 1 1 calc GR . . . .
H12F H 0.4587 0.3579 0.1707 0.051 Uiso 1 1 calc GR . . . .
C13T C 0.4857(2) 0.2870(2) 0.4391(2) 0.0222(8) Uani 1 1 d D U . . .
H13C H 0.4476 0.3041 0.4147 0.027 Uiso 1 1 calc R . . . .
H13D H 0.4681 0.2663 0.4782 0.027 Uiso 1 1 calc R . . . .
C14T C 0.5297(2) 0.3416(2) 0.4603(2) 0.0236(9) Uani 1 1 d D U . . .
H14C H 0.5643 0.3260 0.4902 0.028 Uiso 1 1 calc R . . . .
H14D H 0.5520 0.3597 0.4221 0.028 Uiso 1 1 calc R . . . .
C15T C 0.4891(2) 0.3919(2) 0.4938(3) 0.0304(10) Uani 1 1 d D U . . .
H15C H 0.4645 0.3729 0.5302 0.036 Uiso 1 1 calc R . . . .
H15D H 0.4564 0.4090 0.4629 0.036 Uiso 1 1 calc R . . . .
C16T C 0.5320(3) 0.4450(3) 0.5193(3) 0.0394(13) Uani 1 1 d D U . . .
H16D H 0.5036 0.4788 0.5353 0.059 Uiso 1 1 calc GR . . . .
H16E H 0.5601 0.4609 0.4845 0.059 Uiso 1 1 calc GR . . . .
H16F H 0.5598 0.4295 0.5547 0.059 Uiso 1 1 calc GR . . . .
P1X P 1.00946(5) 0.75514(5) 0.11006(5) 0.0200(2) Uani 1 1 d D U . . .
C1X C 0.9791(2) 0.7174(2) 0.1818(2) 0.0222(9) Uani 1 1 d D U . . .
H1XA H 0.9682 0.7499 0.2142 0.027 Uiso 1 1 calc R . . . .
H1XB H 0.9377 0.6949 0.1711 0.027 Uiso 1 1 calc R . . . .
C2X C 1.0283(2) 0.6711(2) 0.2119(2) 0.0288(10) Uani 1 1 d D U . . .
H2XA H 1.0387 0.6381 0.1800 0.035 Uiso 1 1 calc R . . . .
H2XB H 1.0699 0.6933 0.2224 0.035 Uiso 1 1 calc R . . . .
C3X C 1.0018(3) 0.6409(3) 0.2724(3) 0.0428(13) Uani 1 1 d D U . . .
H3XA H 0.9590 0.6207 0.2621 0.051 Uiso 1 1 calc R . . . .
H3XB H 0.9931 0.6741 0.3047 0.051 Uiso 1 1 calc R . . . .
C4X C 1.0469(3) 0.5927(2) 0.3023(3) 0.0324(11) Uani 1 1 d D U . . .
H4XA H 1.0486 0.5556 0.2746 0.049 Uiso 1 1 calc GR . . . .
H4XB H 1.0300 0.5811 0.3450 0.049 Uiso 1 1 calc GR . . . .
H4XC H 1.0915 0.6103 0.3069 0.049 Uiso 1 1 calc GR . . . .
C5X C 1.0770(2) 0.8058(2) 0.1317(2) 0.0221(9) Uani 1 1 d D U . . .
H5XA H 1.0619 0.8347 0.1661 0.026 Uiso 1 1 calc R . . . .
H5XB H 1.1132 0.7800 0.1499 0.026 Uiso 1 1 calc R . . . .
C6X C 1.1047(2) 0.8446(2) 0.0759(2) 0.0260(9) Uani 1 1 d D U . . .
H6XA H 1.1127 0.8170 0.0383 0.031 Uiso 1 1 calc R . . . .
H6XB H 1.0717 0.8764 0.0629 0.031 Uiso 1 1 calc R . . . .
C7X C 1.1688(2) 0.8771(2) 0.0940(3) 0.0309(11) Uani 1 1 d D U . . .
H7XA H 1.1621 0.9007 0.1346 0.037 Uiso 1 1 calc R . . . .
H7XB H 1.2033 0.8451 0.1021 0.037 Uiso 1 1 calc R . . . .
C8X C 1.1928(3) 0.9215(3) 0.0421(3) 0.0394(13) Uani 1 1 d D U . . .
H8XA H 1.1984 0.8986 0.0015 0.059 Uiso 1 1 calc GR . . . .
H8XB H 1.2353 0.9396 0.0552 0.059 Uiso 1 1 calc GR . . . .
H8XC H 1.1603 0.9550 0.0361 0.059 Uiso 1 1 calc GR . . . .
C9X C 0.9450(2) 0.7998(2) 0.0718(2) 0.0257(9) Uani 1 1 d D U . . .
H9XA H 0.9627 0.8184 0.0315 0.031 Uiso 1 1 calc R . . . .
H9XB H 0.9086 0.7711 0.0595 0.031 Uiso 1 1 calc R . . . .
C10X C 0.9167(3) 0.8521(3) 0.1139(3) 0.0386(12) Uani 1 1 d D U . . .
H10A H 0.8983 0.8338 0.1540 0.046 Uiso 1 1 calc R . . . .
H10B H 0.9527 0.8811 0.1262 0.046 Uiso 1 1 calc R . . . .
C11X C 0.8627(4) 0.8883(4) 0.0788(3) 0.0532(17) Uani 1 1 d D U . . .
H11A H 0.8816 0.9077 0.0395 0.064 Uiso 1 1 calc R . . . .
H11B H 0.8275 0.8589 0.0650 0.064 Uiso 1 1 calc R . . . .
C12X C 0.8328(5) 0.9385(5) 0.1205(5) 0.079(3) Uani 1 1 d D U . . .
H12A H 0.7988 0.9609 0.0960 0.118 Uiso 1 1 calc GR . . . .
H12B H 0.8674 0.9678 0.1340 0.118 Uiso 1 1 calc GR . . . .
H12C H 0.8128 0.9193 0.1588 0.118 Uiso 1 1 calc GR . . . .
C13X C 1.0363(2) 0.6954(2) 0.0544(2) 0.0244(9) Uani 1 1 d D U . . .
H13A H 1.0514 0.7158 0.0142 0.029 Uiso 1 1 calc R . . . .
H13B H 1.0749 0.6735 0.0735 0.029 Uiso 1 1 calc R . . . .
C14X C 0.9838(2) 0.6468(2) 0.0372(2) 0.0257(9) Uani 1 1 d D U . . .
H14A H 0.9633 0.6308 0.0773 0.031 Uiso 1 1 calc R . . . .
H14B H 0.9487 0.6669 0.0111 0.031 Uiso 1 1 calc R . . . .
C15X C 1.0130(3) 0.5925(2) -0.0006(2) 0.0300(10) Uani 1 1 d D U . . .
H15A H 1.0375 0.6089 -0.0383 0.036 Uiso 1 1 calc R . . . .
H15B H 1.0448 0.5697 0.0272 0.036 Uiso 1 1 calc R . . . .
C16X C 0.9599(3) 0.5474(3) -0.0238(3) 0.0448(14) Uani 1 1 d D U . . .
H16A H 0.9336 0.5674 -0.0578 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.9310 0.5363 0.0125 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.9808 0.5096 -0.0409 0.067 Uiso 1 1 calc GR . . . .
Sb1 Sb 0.50157(2) 0.64756(2) 0.11353(2) 0.03084(7) Uani 1 1 d . U . . .
F1A F 0.5399(2) 0.6397(3) 0.03208(18) 0.0581(11) Uani 1 1 d . U . . .
F2A F 0.5857(2) 0.6502(2) 0.1508(2) 0.0640(12) Uani 1 1 d . U . . .
F3A F 0.4639(2) 0.6559(3) 0.19569(19) 0.0741(15) Uani 1 1 d . U . . .
F4A F 0.41725(18) 0.6467(2) 0.07589(19) 0.0572(10) Uani 1 1 d . U . . .
F5A F 0.5003(2) 0.5598(2) 0.1207(2) 0.0625(12) Uani 1 1 d . U . . .
F6A F 0.5037(3) 0.7355(2) 0.1046(3) 0.0679(13) Uani 1 1 d . U . . .
Sb2 Sb 0.01362(2) 0.32848(2) 0.39185(2) 0.03031(7) Uani 1 1 d . U . . .
F1B F 0.0450(3) 0.3418(2) 0.4761(2) 0.0702(14) Uani 1 1 d . U . . .
F2B F 0.10124(17) 0.3206(2) 0.3633(2) 0.0595(11) Uani 1 1 d . U . . .
F3B F -0.0190(2) 0.3160(2) 0.30785(18) 0.0572(11) Uani 1 1 d . U . . .
F4B F -0.07406(18) 0.3345(2) 0.42215(19) 0.0570(11) Uani 1 1 d . U . . .
F5B F 0.0158(2) 0.4153(2) 0.3769(3) 0.0613(11) Uani 1 1 d . U . . .
F6B F 0.0120(2) 0.2414(2) 0.4081(3) 0.0618(11) Uani 1 1 d . U . . .
O2S O 0.8218(3) 0.5080(3) -0.1961(3) 0.0718(17) Uani 1 1 d D U . . .
H2S H 0.8033 0.5271 -0.1656 0.108 Uiso 1 1 calc GR . . . .
C2S C 0.7711(5) 0.4852(6) -0.2419(6) 0.099(4) Uani 1 1 d D U . . .
H2SA H 0.7292 0.4787 -0.2190 0.148 Uiso 1 1 calc GR . . . .
H2SB H 0.7857 0.4456 -0.2609 0.148 Uiso 1 1 calc GR . . . .
H2SC H 0.7646 0.5162 -0.2762 0.148 Uiso 1 1 calc GR . . . .
O1S O 0.9492(3) 0.4600(3) -0.1803(4) 0.0704(16) Uani 1 1 d D U . . .
H1S H 0.9149 0.4638 -0.2030 0.106 Uiso 1 1 calc GR . . . .
C1S C 0.9963(4) 0.5061(4) -0.1988(4) 0.0563(17) Uani 1 1 d D U . . .
H1SA H 1.0065 0.5328 -0.1616 0.085 Uiso 1 1 calc GR . . . .
H1SB H 0.9779 0.5318 -0.2337 0.085 Uiso 1 1 calc GR . . . .
H1SC H 1.0368 0.4856 -0.2138 0.085 Uiso 1 1 calc GR . . . .
O3S O 0.4408(3) 0.5400(2) 0.7103(3) 0.0604(14) Uani 1 1 d D U . . .
H3S H 0.4072 0.5351 0.6868 0.091 Uiso 1 1 calc GR . . . .
C3S C 0.4860(4) 0.4896(4) 0.6999(4) 0.0607(19) Uani 1 1 d D U . . .
H3SA H 0.5314 0.5042 0.7071 0.091 Uiso 1 1 calc GR . . . .
H3SB H 0.4816 0.4744 0.6554 0.091 Uiso 1 1 calc GR . . . .
H3SC H 0.4761 0.4555 0.7300 0.091 Uiso 1 1 calc GR . . . .
O4S O 0.3138(3) 0.5008(3) 0.6942(3) 0.0659(16) Uani 1 1 d D U . . .
H4S H 0.2987 0.4779 0.6647 0.099 Uiso 1 1 calc GR . . . .
C4S C 0.2670(5) 0.5051(6) 0.7448(4) 0.084(3) Uani 1 1 d D U . . .
H4SA H 0.2678 0.4666 0.7704 0.125 Uiso 1 1 calc GR . . . .
H4SB H 0.2227 0.5110 0.7265 0.125 Uiso 1 1 calc GR . . . .
H4SC H 0.2779 0.5408 0.7726 0.125 Uiso 1 1 calc GR . . . .


_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
O1A C7A 1.232(5) . ?
N1A C1A 1.467(5) . ?
N1A C7A 1.369(5) . ?
N1A C8B 1.453(6) . ?
N2A C2A 1.475(5) . ?
N2A C7A 1.373(5) . ?
N2A C8A 1.444(5) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.519(5) . ?
C1A C6A 1.512(6) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.519(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.540(6) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.538(6) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.543(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A N2H 1.442(6) . ?
O1B C7B 1.230(5) . ?
N1B C1B 1.464(5) . ?
N1B C7B 1.377(5) . ?
N1B C8B 1.439(5) . ?
N2B C2B 1.472(5) . ?
N2B C7B 1.379(5) . ?
N2B C8C 1.451(6) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.514(6) . ?
C1B C6B 1.516(5) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.521(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.544(6) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.536(6) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.536(6) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
O1C C7C 1.226(5) . ?
N1C C1C 1.463(5) . ?
N1C C7C 1.376(5) . ?
N1C C8D 1.441(6) . ?
N2C C2C 1.460(5) . ?
N2C C7C 1.380(5) . ?
N2C C8C 1.443(5) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.525(6) . ?
C1C C6C 1.517(6) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.518(6) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.537(6) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.534(7) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.535(6) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
O1D C7D 1.223(5) . ?
N2D C2D 1.479(5) . ?
N2D C7D 1.385(5) . ?
N2D C8E 1.445(6) . ?
N1D C1D 1.461(5) . ?
N1D C7D 1.376(5) . ?
N1D C8D 1.439(5) . ?
C2D H2D 1.0000 . ?
C2D C1D 1.520(5) . ?
C2D C3D 1.515(6) . ?
C1D H1D 1.0000 . ?
C1D C6D 1.518(5) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6D C5D 1.536(6) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C4D 1.540(6) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C3D 1.544(6) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
O1E C7E 1.227(5) . ?
N1E C1E 1.467(5) . ?
N1E C7E 1.371(5) . ?
N1E C8F 1.442(6) . ?
N2E C2E 1.458(5) . ?
N2E C7E 1.371(5) . ?
N2E C8E 1.445(5) . ?
C1E H1E 1.0000 . ?
C1E C2E 1.519(5) . ?
C1E C6E 1.511(6) . ?
C2E H2E 1.0000 . ?
C2E C3E 1.514(6) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.538(7) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.540(6) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C6E 1.545(6) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
O1F C7F 1.228(5) . ?
N1F C1F 1.465(5) . ?
N1F C7F 1.377(5) . ?
N1F C8F 1.442(5) . ?
N2F C2F 1.469(5) . ?
N2F C7F 1.378(5) . ?
N2F C8G 1.450(6) . ?
C1F H1F 1.0000 . ?
C1F C2F 1.514(6) . ?
C1F C6F 1.521(6) . ?
C2F H2F 1.0000 . ?
C2F C3F 1.525(6) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.553(8) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C4F C5F 1.530(7) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C6F 1.538(7) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
O1G C7G 1.232(5) . ?
N1G C1G 1.457(5) . ?
N1G C7G 1.373(5) . ?
N1G C8H 1.442(6) . ?
N2G C2G 1.468(5) . ?
N2G C7G 1.384(5) . ?
N2G C8G 1.450(5) . ?
C1G H1G 1.0000 . ?
C1G C2G 1.526(5) . ?
C1G C6G 1.517(5) . ?
C2G H2G 1.0000 . ?
C2G C3G 1.516(5) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3G C4G 1.536(6) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C4G C5G 1.541(6) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C6G 1.545(6) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
O1H C7H 1.233(5) . ?
N1H C1H 1.461(5) . ?
N1H C7H 1.374(5) . ?
N1H C8H 1.445(5) . ?
N2H C2H 1.467(5) . ?
N2H C7H 1.381(5) . ?
C1H H1H 1.0000 . ?
C1H C2H 1.513(6) . ?
C1H C6H 1.513(6) . ?
C2H H2H 1.0000 . ?
C2H C3H 1.524(5) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3H C4H 1.541(6) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C4H C5H 1.530(7) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C5H C6H 1.541(6) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
O1I C7I 1.228(5) . ?
N1I C1I 1.458(5) . ?
N1I C7I 1.376(5) . ?
N1I C8J 1.440(6) . ?
N2I C2I 1.468(5) . ?
N2I C7I 1.378(5) . ?
N2I C8I 1.451(5) . ?
C1I H1I 1.0000 . ?
C1I C2I 1.518(6) . ?
C1I C6I 1.512(6) . ?
C2I H2I 1.0000 . ?
C2I C3I 1.515(5) . ?
C3I H3IA 0.9900 . ?
C3I H3IB 0.9900 . ?
C3I C4I 1.540(6) . ?
C4I H4IA 0.9900 . ?
C4I H4IB 0.9900 . ?
C4I C5I 1.532(6) . ?
C5I H5IA 0.9900 . ?
C5I H5IB 0.9900 . ?
C5I C6I 1.546(6) . ?
C6I H6IA 0.9900 . ?
C6I H6IB 0.9900 . ?
C8I H8IA 0.9900 . ?
C8I H8IB 0.9900 . ?
C8I N2P 1.455(6) . ?
O1J C7J 1.235(6) . ?
N1J C1J 1.466(5) . ?
N1J C7J 1.380(6) . ?
N1J C8J 1.439(5) . ?
N2J C2J 1.460(6) . ?
N2J C7J 1.378(6) . ?
N2J C8K 1.446(6) . ?
C1J H1J 1.0000 . ?
C1J C2J 1.522(6) . ?
C1J C6J 1.514(6) . ?
C2J H2J 1.0000 . ?
C2J C3J 1.511(6) . ?
C3J H3JA 0.9900 . ?
C3J H3JB 0.9900 . ?
C3J C4J 1.532(7) . ?
C4J H4JA 0.9900 . ?
C4J H4JB 0.9900 . ?
C4J C5J 1.535(6) . ?
C5J H5JA 0.9900 . ?
C5J H5JB 0.9900 . ?
C5J C6J 1.539(6) . ?
C6J H6JA 0.9900 . ?
C6J H6JB 0.9900 . ?
C8J H8JA 0.9900 . ?
C8J H8JB 0.9900 . ?
O1K C7K 1.228(6) . ?
N1K C1K 1.461(6) . ?
N1K C7K 1.384(6) . ?
N1K C8L 1.433(7) . ?
N2K C2K 1.468(6) . ?
N2K C7K 1.383(6) . ?
N2K C8K 1.446(5) . ?
C1K H1K 1.0000 . ?
C1K C2K 1.525(6) . ?
C1K C6K 1.508(6) . ?
C2K H2K 1.0000 . ?
C2K C3K 1.516(6) . ?
C3K H3KA 0.9900 . ?
C3K H3KB 0.9900 . ?
C3K C4K 1.549(7) . ?
C4K H4KA 0.9900 . ?
C4K H4KB 0.9900 . ?
C4K C5K 1.538(7) . ?
C5K H5KA 0.9900 . ?
C5K H5KB 0.9900 . ?
C5K C6K 1.536(7) . ?
C6K H6KA 0.9900 . ?
C6K H6KB 0.9900 . ?
C8K H8KA 0.9900 . ?
C8K H8KB 0.9900 . ?
O1L C7L 1.223(5) . ?
N1L C1L 1.470(6) . ?
N1L C7L 1.385(5) . ?
N1L C8L 1.449(6) . ?
N2L C2L 1.468(5) . ?
N2L C7L 1.380(5) . ?
N2L C8M 1.452(6) . ?
C1L H1L 1.0000 . ?
C1L C2L 1.516(6) . ?
C1L C6L 1.517(6) . ?
C2L H2L 1.0000 . ?
C2L C3L 1.511(6) . ?
C3L H3LA 0.9900 . ?
C3L H3LB 0.9900 . ?
C3L C4L 1.541(7) . ?
C4L H4LA 0.9900 . ?
C4L H4LB 0.9900 . ?
C4L C5L 1.534(7) . ?
C5L H5LA 0.9900 . ?
C5L H5LB 0.9900 . ?
C5L C6L 1.537(7) . ?
C6L H6LA 0.9900 . ?
C6L H6LB 0.9900 . ?
C8L H8LA 0.9900 . ?
C8L H8LB 0.9900 . ?
O1M C7M 1.229(5) . ?
N1M C1M 1.463(5) . ?
N1M C7M 1.379(5) . ?
N1M C8N 1.435(6) . ?
N2M C2M 1.466(5) . ?
N2M C7M 1.383(5) . ?
N2M C8M 1.442(5) . ?
C1M H1M 1.0000 . ?
C1M C2M 1.519(6) . ?
C1M C6M 1.514(6) . ?
C2M H2M 1.0000 . ?
C2M C3M 1.516(6) . ?
C3M H3MA 0.9900 . ?
C3M H3MB 0.9900 . ?
C3M C4M 1.543(7) . ?
C4M H4MA 0.9900 . ?
C4M H4MB 0.9900 . ?
C4M C5M 1.542(7) . ?
C5M H5MA 0.9900 . ?
C5M H5MB 0.9900 . ?
C5M C6M 1.531(7) . ?
C6M H6MA 0.9900 . ?
C6M H6MB 0.9900 . ?
C8M H8MA 0.9900 . ?
C8M H8MB 0.9900 . ?
O1N C7N 1.233(5) . ?
N1N C1N 1.469(5) . ?
N1N C7N 1.374(5) . ?
N1N C8N 1.443(5) . ?
N2N C2N 1.466(5) . ?
N2N C7N 1.385(5) . ?
N2N C8O 1.445(6) . ?
C1N H1N 1.0000 . ?
C1N C2N 1.520(5) . ?
C1N C6N 1.511(6) . ?
C2N H2N 1.0000 . ?
C2N C3N 1.521(5) . ?
C3N H3NA 0.9900 . ?
C3N H3NB 0.9900 . ?
C3N C4N 1.543(6) . ?
C4N H4NA 0.9900 . ?
C4N H4NB 0.9900 . ?
C4N C5N 1.533(6) . ?
C5N H5NA 0.9900 . ?
C5N H5NB 0.9900 . ?
C5N C6N 1.540(6) . ?
C6N H6NA 0.9900 . ?
C6N H6NB 0.9900 . ?
C8N H8NA 0.9900 . ?
C8N H8NB 0.9900 . ?
O1O C7O 1.227(5) . ?
N1O C1O 1.462(5) . ?
N1O C7O 1.380(5) . ?
N1O C8P 1.450(6) . ?
N2O C2O 1.466(5) . ?
N2O C7O 1.386(5) . ?
N2O C8O 1.449(5) . ?
C1O H1O 1.0000 . ?
C1O C2O 1.523(5) . ?
C1O C6O 1.505(6) . ?
C2O H2O 1.0000 . ?
C2O C3O 1.515(6) . ?
C3O H3OA 0.9900 . ?
C3O H3OB 0.9900 . ?
C3O C4O 1.539(6) . ?
C4O H4OA 0.9900 . ?
C4O H4OB 0.9900 . ?
C4O C5O 1.536(6) . ?
C5O H5OA 0.9900 . ?
C5O H5OB 0.9900 . ?
C5O C6O 1.545(6) . ?
C6O H6OA 0.9900 . ?
C6O H6OB 0.9900 . ?
C8O H8OA 0.9900 . ?
C8O H8OB 0.9900 . ?
O1P C7P 1.231(5) . ?
N2P C2P 1.466(5) . ?
N2P C7P 1.378(5) . ?
N1P C1P 1.470(5) . ?
N1P C7P 1.378(5) . ?
N1P C8P 1.439(6) . ?
C2P H2P 1.0000 . ?
C2P C1P 1.511(6) . ?
C2P C3P 1.520(6) . ?
C1P H1P 1.0000 . ?
C1P C6P 1.517(5) . ?
C6P H6PA 0.9900 . ?
C6P H6PB 0.9900 . ?
C6P C5P 1.548(6) . ?
C5P H5PA 0.9900 . ?
C5P H5PB 0.9900 . ?
C5P C4P 1.531(7) . ?
C4P H4PA 0.9900 . ?
C4P H4PB 0.9900 . ?
C4P C3P 1.540(6) . ?
C3P H3PA 0.9900 . ?
C3P H3PB 0.9900 . ?
C8P H8PA 0.9900 . ?
C8P H8PB 0.9900 . ?
P1T C1T 1.806(4) . ?
P1T C5T 1.804(4) . ?
P1T C9T 1.801(4) . ?
P1T C13T 1.800(4) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.529(6) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.527(6) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.513(7) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.534(6) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.525(6) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.512(7) . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.528(5) . ?
C10T H10C 0.9900 . ?
C10T H10D 0.9900 . ?
C10T C11T 1.521(6) . ?
C11T H11C 0.9900 . ?
C11T H11D 0.9900 . ?
C11T C12T 1.523(6) . ?
C12T H12D 0.9800 . ?
C12T H12E 0.9800 . ?
C12T H12F 0.9800 . ?
C13T H13C 0.9900 . ?
C13T H13D 0.9900 . ?
C13T C14T 1.530(5) . ?
C14T H14C 0.9900 . ?
C14T H14D 0.9900 . ?
C14T C15T 1.521(6) . ?
C15T H15C 0.9900 . ?
C15T H15D 0.9900 . ?
C15T C16T 1.522(6) . ?
C16T H16D 0.9800 . ?
C16T H16E 0.9800 . ?
C16T H16F 0.9800 . ?
P1X C1X 1.799(4) . ?
P1X C5X 1.800(4) . ?
P1X C9X 1.798(5) . ?
P1X C13X 1.804(5) . ?
C1X H1XA 0.9900 . ?
C1X H1XB 0.9900 . ?
C1X C2X 1.535(6) . ?
C2X H2XA 0.9900 . ?
C2X H2XB 0.9900 . ?
C2X C3X 1.506(6) . ?
C3X H3XA 0.9900 . ?
C3X H3XB 0.9900 . ?
C3X C4X 1.508(6) . ?
C4X H4XA 0.9800 . ?
C4X H4XB 0.9800 . ?
C4X H4XC 0.9800 . ?
C5X H5XA 0.9900 . ?
C5X H5XB 0.9900 . ?
C5X C6X 1.530(6) . ?
C6X H6XA 0.9900 . ?
C6X H6XB 0.9900 . ?
C6X C7X 1.516(6) . ?
C7X H7XA 0.9900 . ?
C7X H7XB 0.9900 . ?
C7X C8X 1.514(7) . ?
C8X H8XA 0.9800 . ?
C8X H8XB 0.9800 . ?
C8X H8XC 0.9800 . ?
C9X H9XA 0.9900 . ?
C9X H9XB 0.9900 . ?
C9X C10X 1.530(6) . ?
C10X H10A 0.9900 . ?
C10X H10B 0.9900 . ?
C10X C11X 1.522(7) . ?
C11X H11A 0.9900 . ?
C11X H11B 0.9900 . ?
C11X C12X 1.505(8) . ?
C12X H12A 0.9800 . ?
C12X H12B 0.9800 . ?
C12X H12C 0.9800 . ?
C13X H13A 0.9900 . ?
C13X H13B 0.9900 . ?
C13X C14X 1.528(6) . ?
C14X H14A 0.9900 . ?
C14X H14B 0.9900 . ?
C14X C15X 1.519(6) . ?
C15X H15A 0.9900 . ?
C15X H15B 0.9900 . ?
C15X C16X 1.519(7) . ?
C16X H16A 0.9800 . ?
C16X H16B 0.9800 . ?
C16X H16C 0.9800 . ?
Sb1 F1A 1.864(4) . ?
Sb1 F2A 1.867(4) . ?
Sb1 F3A 1.873(4) . ?
Sb1 F4A 1.873(4) . ?
Sb1 F5A 1.883(5) . ?
Sb1 F6A 1.889(5) . ?
Sb2 F1B 1.877(4) . ?
Sb2 F2B 1.875(3) . ?
Sb2 F3B 1.878(4) . ?
Sb2 F4B 1.884(3) . ?
Sb2 F5B 1.881(4) . ?
Sb2 F6B 1.892(4) . ?
O2S H2S 0.8400 . ?
O2S C2S 1.479(10) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.423(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O3S H3S 0.8400 . ?
O3S C3S 1.431(8) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O4S H4S 0.8400 . ?
O4S C4S 1.415(8) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
C7A N1A C1A 108.6(3) . . ?
C7A N1A C8B 121.6(4) . . ?
C8B N1A C1A 121.5(4) . . ?
C7A N2A C2A 107.9(3) . . ?
C7A N2A C8A 121.2(4) . . ?
C8A N2A C2A 124.6(3) . . ?
N1A C1A H1A 108.5 . . ?
N1A C1A C2A 99.8(3) . . ?
N1A C1A C6A 120.0(4) . . ?
C2A C1A H1A 108.5 . . ?
C6A C1A H1A 108.5 . . ?
C6A C1A C2A 111.0(4) . . ?
N2A C2A C1A 100.5(3) . . ?
N2A C2A H2A 108.5 . . ?
N2A C2A C3A 120.4(4) . . ?
C1A C2A H2A 108.5 . . ?
C3A C2A C1A 109.9(4) . . ?
C3A C2A H2A 108.5 . . ?
C2A C3A H3AA 110.6 . . ?
C2A C3A H3AB 110.6 . . ?
C2A C3A C4A 105.6(4) . . ?
H3AA C3A H3AB 108.7 . . ?
C4A C3A H3AA 110.6 . . ?
C4A C3A H3AB 110.6 . . ?
C3A C4A H4AA 109.1 . . ?
C3A C4A H4AB 109.1 . . ?
H4AA C4A H4AB 107.8 . . ?
C5A C4A C3A 112.6(4) . . ?
C5A C4A H4AA 109.1 . . ?
C5A C4A H4AB 109.1 . . ?
C4A C5A H5AA 109.2 . . ?
C4A C5A H5AB 109.2 . . ?
C4A C5A C6A 112.3(4) . . ?
H5AA C5A H5AB 107.9 . . ?
C6A C5A H5AA 109.2 . . ?
C6A C5A H5AB 109.2 . . ?
C1A C6A C5A 105.4(4) . . ?
C1A C6A H6AA 110.7 . . ?
C1A C6A H6AB 110.7 . . ?
C5A C6A H6AA 110.7 . . ?
C5A C6A H6AB 110.7 . . ?
H6AA C6A H6AB 108.8 . . ?
O1A C7A N1A 125.0(4) . . ?
O1A C7A N2A 126.3(4) . . ?
N1A C7A N2A 108.7(4) . . ?
N2A C8A H8AA 108.3 . . ?
N2A C8A H8AB 108.3 . . ?
H8AA C8A H8AB 107.4 . . ?
N2H C8A N2A 115.9(4) . . ?
N2H C8A H8AA 108.3 . . ?
N2H C8A H8AB 108.3 . . ?
C7B N1B C1B 108.8(3) . . ?
C7B N1B C8B 122.0(4) . . ?
C8B N1B C1B 123.2(4) . . ?
C7B N2B C2B 107.8(3) . . ?
C7B N2B C8C 119.9(4) . . ?
C8C N2B C2B 124.4(4) . . ?
N1B C1B H1B 108.4 . . ?
N1B C1B C2B 100.5(3) . . ?
N1B C1B C6B 119.6(4) . . ?
C2B C1B H1B 108.4 . . ?
C2B C1B C6B 110.9(4) . . ?
C6B C1B H1B 108.4 . . ?
N2B C2B C1B 100.6(3) . . ?
N2B C2B H2B 108.4 . . ?
N2B C2B C3B 120.8(4) . . ?
C1B C2B H2B 108.4 . . ?
C1B C2B C3B 109.6(4) . . ?
C3B C2B H2B 108.4 . . ?
C2B C3B H3BA 110.6 . . ?
C2B C3B H3BB 110.6 . . ?
C2B C3B C4B 105.6(3) . . ?
H3BA C3B H3BB 108.8 . . ?
C4B C3B H3BA 110.6 . . ?
C4B C3B H3BB 110.6 . . ?
C3B C4B H4BA 108.9 . . ?
C3B C4B H4BB 108.9 . . ?
H4BA C4B H4BB 107.7 . . ?
C5B C4B C3B 113.2(4) . . ?
C5B C4B H4BA 108.9 . . ?
C5B C4B H4BB 108.9 . . ?
C4B C5B H5BA 109.0 . . ?
C4B C5B H5BB 109.0 . . ?
C4B C5B C6B 113.1(4) . . ?
H5BA C5B H5BB 107.8 . . ?
C6B C5B H5BA 109.0 . . ?
C6B C5B H5BB 109.0 . . ?
C1B C6B C5B 106.7(4) . . ?
C1B C6B H6BA 110.4 . . ?
C1B C6B H6BB 110.4 . . ?
C5B C6B H6BA 110.4 . . ?
C5B C6B H6BB 110.4 . . ?
H6BA C6B H6BB 108.6 . . ?
O1B C7B N1B 125.4(4) . . ?
O1B C7B N2B 126.2(4) . . ?
N1B C7B N2B 108.4(4) . . ?
N1A C8B H8BA 109.5 . . ?
N1A C8B H8BB 109.5 . . ?
N1B C8B N1A 110.7(4) . . ?
N1B C8B H8BA 109.5 . . ?
N1B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 108.1 . . ?
C7C N1C C1C 108.5(4) . . ?
C7C N1C C8D 120.7(4) . . ?
C8D N1C C1C 121.6(4) . . ?
C7C N2C C2C 109.0(3) . . ?
C7C N2C C8C 120.7(4) . . ?
C8C N2C C2C 125.2(4) . . ?
N1C C1C H1C 108.1 . . ?
N1C C1C C2C 100.7(3) . . ?
N1C C1C C6C 120.3(4) . . ?
C2C C1C H1C 108.1 . . ?
C6C C1C H1C 108.1 . . ?
C6C C1C C2C 110.8(4) . . ?
N2C C2C C1C 100.5(3) . . ?
N2C C2C H2C 108.3 . . ?
N2C C2C C3C 121.1(4) . . ?
C1C C2C H2C 108.3 . . ?
C3C C2C C1C 109.5(4) . . ?
C3C C2C H2C 108.3 . . ?
C2C C3C H3CA 110.5 . . ?
C2C C3C H3CB 110.5 . . ?
C2C C3C C4C 106.3(4) . . ?
H3CA C3C H3CB 108.7 . . ?
C4C C3C H3CA 110.5 . . ?
C4C C3C H3CB 110.5 . . ?
C3C C4C H4CA 108.8 . . ?
C3C C4C H4CB 108.8 . . ?
H4CA C4C H4CB 107.7 . . ?
C5C C4C C3C 113.8(4) . . ?
C5C C4C H4CA 108.8 . . ?
C5C C4C H4CB 108.8 . . ?
C4C C5C H5CA 108.9 . . ?
C4C C5C H5CB 108.9 . . ?
C4C C5C C6C 113.4(4) . . ?
H5CA C5C H5CB 107.7 . . ?
C6C C5C H5CA 108.9 . . ?
C6C C5C H5CB 108.9 . . ?
C1C C6C C5C 106.4(4) . . ?
C1C C6C H6CA 110.5 . . ?
C1C C6C H6CB 110.5 . . ?
C5C C6C H6CA 110.5 . . ?
C5C C6C H6CB 110.5 . . ?
H6CA C6C H6CB 108.6 . . ?
O1C C7C N1C 125.9(4) . . ?
O1C C7C N2C 125.9(4) . . ?
N1C C7C N2C 108.2(3) . . ?
N2B C8C H8CA 108.1 . . ?
N2B C8C H8CB 108.1 . . ?
N2C C8C N2B 116.8(4) . . ?
N2C C8C H8CA 108.1 . . ?
N2C C8C H8CB 108.1 . . ?
H8CA C8C H8CB 107.3 . . ?
C7D N2D C2D 107.9(3) . . ?
C7D N2D C8E 119.4(4) . . ?
C8E N2D C2D 123.3(4) . . ?
C7D N1D C1D 108.5(4) . . ?
C7D N1D C8D 121.5(4) . . ?
C8D N1D C1D 121.5(4) . . ?
N2D C2D H2D 108.8 . . ?
N2D C2D C1D 99.9(3) . . ?
N2D C2D C3D 120.2(4) . . ?
C1D C2D H2D 108.8 . . ?
C3D C2D H2D 108.8 . . ?
C3D C2D C1D 109.6(4) . . ?
N1D C1D C2D 101.0(3) . . ?
N1D C1D H1D 108.5 . . ?
N1D C1D C6D 119.8(4) . . ?
C2D C1D H1D 108.5 . . ?
C6D C1D C2D 110.1(4) . . ?
C6D C1D H1D 108.5 . . ?
C1D C6D H6DA 110.5 . . ?
C1D C6D H6DB 110.5 . . ?
C1D C6D C5D 106.3(4) . . ?
H6DA C6D H6DB 108.7 . . ?
C5D C6D H6DA 110.5 . . ?
C5D C6D H6DB 110.5 . . ?
C6D C5D H5DA 109.0 . . ?
C6D C5D H5DB 109.0 . . ?
C6D C5D C4D 113.1(4) . . ?
H5DA C5D H5DB 107.8 . . ?
C4D C5D H5DA 109.0 . . ?
C4D C5D H5DB 109.0 . . ?
C5D C4D H4DA 109.1 . . ?
C5D C4D H4DB 109.1 . . ?
C5D C4D C3D 112.7(4) . . ?
H4DA C4D H4DB 107.8 . . ?
C3D C4D H4DA 109.1 . . ?
C3D C4D H4DB 109.1 . . ?
C2D C3D C4D 105.8(4) . . ?
C2D C3D H3DA 110.6 . . ?
C2D C3D H3DB 110.6 . . ?
C4D C3D H3DA 110.6 . . ?
C4D C3D H3DB 110.6 . . ?
H3DA C3D H3DB 108.7 . . ?
O1D C7D N2D 125.6(4) . . ?
O1D C7D N1D 125.9(4) . . ?
N1D C7D N2D 108.5(3) . . ?
N1C C8D H8DA 109.3 . . ?
N1C C8D H8DB 109.3 . . ?
N1D C8D N1C 111.8(4) . . ?
N1D C8D H8DA 109.3 . . ?
N1D C8D H8DB 109.3 . . ?
H8DA C8D H8DB 107.9 . . ?
C7E N1E C1E 107.6(3) . . ?
C7E N1E C8F 119.5(4) . . ?
C8F N1E C1E 120.3(4) . . ?
C7E N2E C2E 108.9(3) . . ?
C7E N2E C8E 121.0(4) . . ?
C8E N2E C2E 124.6(4) . . ?
N1E C1E H1E 108.0 . . ?
N1E C1E C2E 100.8(3) . . ?
N1E C1E C6E 119.7(4) . . ?
C2E C1E H1E 108.0 . . ?
C6E C1E H1E 108.0 . . ?
C6E C1E C2E 111.7(4) . . ?
N2E C2E C1E 100.3(3) . . ?
N2E C2E H2E 108.9 . . ?
N2E C2E C3E 120.3(4) . . ?
C1E C2E H2E 108.9 . . ?
C3E C2E C1E 108.8(4) . . ?
C3E C2E H2E 108.9 . . ?
C2E C3E H3EA 110.5 . . ?
C2E C3E H3EB 110.5 . . ?
C2E C3E C4E 106.3(4) . . ?
H3EA C3E H3EB 108.7 . . ?
C4E C3E H3EA 110.5 . . ?
C4E C3E H3EB 110.5 . . ?
C3E C4E H4EA 108.8 . . ?
C3E C4E H4EB 108.8 . . ?
C3E C4E C5E 113.7(5) . . ?
H4EA C4E H4EB 107.7 . . ?
C5E C4E H4EA 108.8 . . ?
C5E C4E H4EB 108.8 . . ?
C4E C5E H5EA 109.0 . . ?
C4E C5E H5EB 109.0 . . ?
C4E C5E C6E 112.9(4) . . ?
H5EA C5E H5EB 107.8 . . ?
C6E C5E H5EA 109.0 . . ?
C6E C5E H5EB 109.0 . . ?
C1E C6E C5E 105.5(4) . . ?
C1E C6E H6EA 110.6 . . ?
C1E C6E H6EB 110.6 . . ?
C5E C6E H6EA 110.6 . . ?
C5E C6E H6EB 110.6 . . ?
H6EA C6E H6EB 108.8 . . ?
O1E C7E N1E 125.6(4) . . ?
O1E C7E N2E 125.5(4) . . ?
N1E C7E N2E 108.9(4) . . ?
N2D C8E H8EA 108.2 . . ?
N2D C8E H8EB 108.2 . . ?
N2E C8E N2D 116.4(4) . . ?
N2E C8E H8EA 108.2 . . ?
N2E C8E H8EB 108.2 . . ?
H8EA C8E H8EB 107.3 . . ?
C7F N1F C1F 108.2(3) . . ?
C7F N1F C8F 120.3(4) . . ?
C8F N1F C1F 121.6(4) . . ?
C7F N2F C2F 107.5(3) . . ?
C7F N2F C8G 120.1(4) . . ?
C8G N2F C2F 124.3(4) . . ?
N1F C1F H1F 109.0 . . ?
N1F C1F C2F 100.2(3) . . ?
N1F C1F C6F 117.9(4) . . ?
C2F C1F H1F 109.0 . . ?
C2F C1F C6F 111.4(4) . . ?
C6F C1F H1F 109.0 . . ?
N2F C2F C1F 100.6(3) . . ?
N2F C2F H2F 108.0 . . ?
N2F C2F C3F 121.7(4) . . ?
C1F C2F H2F 108.0 . . ?
C1F C2F C3F 109.6(4) . . ?
C3F C2F H2F 108.0 . . ?
C2F C3F H3FA 110.8 . . ?
C2F C3F H3FB 110.8 . . ?
C2F C3F C4F 104.9(5) . . ?
H3FA C3F H3FB 108.8 . . ?
C4F C3F H3FA 110.8 . . ?
C4F C3F H3FB 110.8 . . ?
C3F C4F H4FA 108.9 . . ?
C3F C4F H4FB 108.9 . . ?
H4FA C4F H4FB 107.7 . . ?
C5F C4F C3F 113.5(5) . . ?
C5F C4F H4FA 108.9 . . ?
C5F C4F H4FB 108.9 . . ?
C4F C5F H5FA 109.0 . . ?
C4F C5F H5FB 109.0 . . ?
C4F C5F C6F 112.8(5) . . ?
H5FA C5F H5FB 107.8 . . ?
C6F C5F H5FA 109.0 . . ?
C6F C5F H5FB 109.0 . . ?
C1F C6F C5F 106.6(5) . . ?
C1F C6F H6FA 110.4 . . ?
C1F C6F H6FB 110.4 . . ?
C5F C6F H6FA 110.4 . . ?
C5F C6F H6FB 110.4 . . ?
H6FA C6F H6FB 108.6 . . ?
O1F C7F N1F 125.0(4) . . ?
O1F C7F N2F 126.3(4) . . ?
N1F C7F N2F 108.7(3) . . ?
N1E C8F H8FA 109.1 . . ?
N1E C8F H8FB 109.1 . . ?
N1F C8F N1E 112.6(4) . . ?
N1F C8F H8FA 109.1 . . ?
N1F C8F H8FB 109.1 . . ?
H8FA C8F H8FB 107.8 . . ?
C7G N1G C1G 108.6(3) . . ?
C7G N1G C8H 120.6(4) . . ?
C8H N1G C1G 120.9(4) . . ?
C7G N2G C2G 108.6(3) . . ?
C7G N2G C8G 119.7(4) . . ?
C8G N2G C2G 123.6(4) . . ?
N1G C1G H1G 108.4 . . ?
N1G C1G C2G 101.0(3) . . ?
N1G C1G C6G 120.1(4) . . ?
C2G C1G H1G 108.4 . . ?
C6G C1G H1G 108.4 . . ?
C6G C1G C2G 110.0(3) . . ?
N2G C2G C1G 100.2(3) . . ?
N2G C2G H2G 108.8 . . ?
N2G C2G C3G 120.6(4) . . ?
C1G C2G H2G 108.8 . . ?
C3G C2G C1G 109.2(4) . . ?
C3G C2G H2G 108.8 . . ?
C2G C3G H3GA 110.5 . . ?
C2G C3G H3GB 110.5 . . ?
C2G C3G C4G 106.1(3) . . ?
H3GA C3G H3GB 108.7 . . ?
C4G C3G H3GA 110.5 . . ?
C4G C3G H3GB 110.5 . . ?
C3G C4G H4GA 108.9 . . ?
C3G C4G H4GB 108.9 . . ?
C3G C4G C5G 113.2(4) . . ?
H4GA C4G H4GB 107.7 . . ?
C5G C4G H4GA 108.9 . . ?
C5G C4G H4GB 108.9 . . ?
C4G C5G H5GA 109.0 . . ?
C4G C5G H5GB 109.0 . . ?
C4G C5G C6G 112.7(4) . . ?
H5GA C5G H5GB 107.8 . . ?
C6G C5G H5GA 109.0 . . ?
C6G C5G H5GB 109.0 . . ?
C1G C6G C5G 106.1(4) . . ?
C1G C6G H6GA 110.5 . . ?
C1G C6G H6GB 110.5 . . ?
C5G C6G H6GA 110.5 . . ?
C5G C6G H6GB 110.5 . . ?
H6GA C6G H6GB 108.7 . . ?
O1G C7G N1G 125.9(4) . . ?
O1G C7G N2G 125.7(4) . . ?
N1G C7G N2G 108.4(4) . . ?
N2F C8G N2G 115.4(4) . . ?
N2F C8G H8GA 108.4 . . ?
N2F C8G H8GB 108.4 . . ?
N2G C8G H8GA 108.4 . . ?
N2G C8G H8GB 108.4 . . ?
H8GA C8G H8GB 107.5 . . ?
C7H N1H C1H 108.2(3) . . ?
C7H N1H C8H 120.5(4) . . ?
C8H N1H C1H 120.7(4) . . ?
C8A N2H C2H 124.0(3) . . ?
C7H N2H C8A 120.0(4) . . ?
C7H N2H C2H 108.3(3) . . ?
N1H C1H H1H 108.2 . . ?
N1H C1H C2H 100.9(3) . . ?
N1H C1H C6H 120.0(4) . . ?
C2H C1H H1H 108.2 . . ?
C2H C1H C6H 110.7(4) . . ?
C6H C1H H1H 108.2 . . ?
N2H C2H C1H 100.5(3) . . ?
N2H C2H H2H 108.8 . . ?
N2H C2H C3H 119.7(4) . . ?
C1H C2H H2H 108.8 . . ?
C1H C2H C3H 109.8(4) . . ?
C3H C2H H2H 108.8 . . ?
C2H C3H H3HA 110.6 . . ?
C2H C3H H3HB 110.6 . . ?
C2H C3H C4H 105.6(4) . . ?
H3HA C3H H3HB 108.8 . . ?
C4H C3H H3HA 110.6 . . ?
C4H C3H H3HB 110.6 . . ?
C3H C4H H4HA 108.8 . . ?
C3H C4H H4HB 108.8 . . ?
H4HA C4H H4HB 107.7 . . ?
C5H C4H C3H 114.0(4) . . ?
C5H C4H H4HA 108.8 . . ?
C5H C4H H4HB 108.8 . . ?
C4H C5H H5HA 109.0 . . ?
C4H C5H H5HB 109.0 . . ?
C4H C5H C6H 113.0(4) . . ?
H5HA C5H H5HB 107.8 . . ?
C6H C5H H5HA 109.0 . . ?
C6H C5H H5HB 109.0 . . ?
C1H C6H C5H 105.8(4) . . ?
C1H C6H H6HA 110.6 . . ?
C1H C6H H6HB 110.6 . . ?
C5H C6H H6HA 110.6 . . ?
C5H C6H H6HB 110.6 . . ?
H6HA C6H H6HB 108.7 . . ?
O1H C7H N1H 125.7(4) . . ?
O1H C7H N2H 125.8(4) . . ?
N1H C7H N2H 108.5(3) . . ?
N1G C8H N1H 111.7(4) . . ?
N1G C8H H8HA 109.3 . . ?
N1G C8H H8HB 109.3 . . ?
N1H C8H H8HA 109.3 . . ?
N1H C8H H8HB 109.3 . . ?
H8HA C8H H8HB 107.9 . . ?
C7I N1I C1I 109.0(3) . . ?
C7I N1I C8J 121.9(4) . . ?
C8J N1I C1I 123.2(4) . . ?
C7I N2I C2I 108.3(3) . . ?
C7I N2I C8I 121.4(4) . . ?
C8I N2I C2I 123.7(4) . . ?
N1I C1I H1I 108.3 . . ?
N1I C1I C2I 100.1(3) . . ?
N1I C1I C6I 120.1(4) . . ?
C2I C1I H1I 108.3 . . ?
C6I C1I H1I 108.3 . . ?
C6I C1I C2I 110.9(4) . . ?
N2I C2I C1I 100.3(3) . . ?
N2I C2I H2I 108.4 . . ?
N2I C2I C3I 120.4(4) . . ?
C1I C2I H2I 108.4 . . ?
C3I C2I C1I 110.2(4) . . ?
C3I C2I H2I 108.4 . . ?
C2I C3I H3IA 110.6 . . ?
C2I C3I H3IB 110.6 . . ?
C2I C3I C4I 105.5(4) . . ?
H3IA C3I H3IB 108.8 . . ?
C4I C3I H3IA 110.6 . . ?
C4I C3I H3IB 110.6 . . ?
C3I C4I H4IA 108.9 . . ?
C3I C4I H4IB 108.9 . . ?
H4IA C4I H4IB 107.8 . . ?
C5I C4I C3I 113.1(4) . . ?
C5I C4I H4IA 108.9 . . ?
C5I C4I H4IB 108.9 . . ?
C4I C5I H5IA 109.1 . . ?
C4I C5I H5IB 109.1 . . ?
C4I C5I C6I 112.5(4) . . ?
H5IA C5I H5IB 107.8 . . ?
C6I C5I H5IA 109.1 . . ?
C6I C5I H5IB 109.1 . . ?
C1I C6I C5I 106.2(4) . . ?
C1I C6I H6IA 110.5 . . ?
C1I C6I H6IB 110.5 . . ?
C5I C6I H6IA 110.5 . . ?
C5I C6I H6IB 110.5 . . ?
H6IA C6I H6IB 108.7 . . ?
O1I C7I N1I 125.6(4) . . ?
O1I C7I N2I 126.6(4) . . ?
N1I C7I N2I 107.8(4) . . ?
N2I C8I H8IA 108.4 . . ?
N2I C8I H8IB 108.4 . . ?
N2I C8I N2P 115.5(4) . . ?
H8IA C8I H8IB 107.5 . . ?
N2P C8I H8IA 108.4 . . ?
N2P C8I H8IB 108.4 . . ?
C7J N1J C1J 108.9(4) . . ?
C7J N1J C8J 121.4(4) . . ?
C8J N1J C1J 122.2(4) . . ?
C7J N2J C2J 108.5(4) . . ?
C7J N2J C8K 119.9(4) . . ?
C8K N2J C2J 124.1(4) . . ?
N1J C1J H1J 108.7 . . ?
N1J C1J C2J 100.2(3) . . ?
N1J C1J C6J 119.7(4) . . ?
C2J C1J H1J 108.7 . . ?
C6J C1J H1J 108.7 . . ?
C6J C1J C2J 110.4(4) . . ?
N2J C2J C1J 100.6(3) . . ?
N2J C2J H2J 108.3 . . ?
N2J C2J C3J 121.0(4) . . ?
C1J C2J H2J 108.3 . . ?
C3J C2J C1J 109.7(4) . . ?
C3J C2J H2J 108.3 . . ?
C2J C3J H3JA 110.5 . . ?
C2J C3J H3JB 110.5 . . ?
C2J C3J C4J 106.3(4) . . ?
H3JA C3J H3JB 108.7 . . ?
C4J C3J H3JA 110.5 . . ?
C4J C3J H3JB 110.5 . . ?
C3J C4J H4JA 108.9 . . ?
C3J C4J H4JB 108.9 . . ?
C3J C4J C5J 113.6(5) . . ?
H4JA C4J H4JB 107.7 . . ?
C5J C4J H4JA 108.9 . . ?
C5J C4J H4JB 108.9 . . ?
C4J C5J H5JA 108.9 . . ?
C4J C5J H5JB 108.9 . . ?
C4J C5J C6J 113.3(4) . . ?
H5JA C5J H5JB 107.7 . . ?
C6J C5J H5JA 108.9 . . ?
C6J C5J H5JB 108.9 . . ?
C1J C6J C5J 106.6(4) . . ?
C1J C6J H6JA 110.4 . . ?
C1J C6J H6JB 110.4 . . ?
C5J C6J H6JA 110.4 . . ?
C5J C6J H6JB 110.4 . . ?
H6JA C6J H6JB 108.6 . . ?
O1J C7J N1J 125.5(4) . . ?
O1J C7J N2J 126.5(4) . . ?
N2J C7J N1J 108.0(4) . . ?
N1I C8J H8JA 109.4 . . ?
N1I C8J H8JB 109.4 . . ?
N1J C8J N1I 111.3(4) . . ?
N1J C8J H8JA 109.4 . . ?
N1J C8J H8JB 109.4 . . ?
H8JA C8J H8JB 108.0 . . ?
C7K N1K C1K 108.7(4) . . ?
C7K N1K C8L 120.5(4) . . ?
C8L N1K C1K 121.4(4) . . ?
C7K N2K C2K 108.7(4) . . ?
C7K N2K C8K 120.8(4) . . ?
C8K N2K C2K 124.4(4) . . ?
N1K C1K H1K 108.1 . . ?
N1K C1K C2K 100.9(4) . . ?
N1K C1K C6K 120.4(4) . . ?
C2K C1K H1K 108.1 . . ?
C6K C1K H1K 108.1 . . ?
C6K C1K C2K 110.7(4) . . ?
N2K C2K C1K 100.5(4) . . ?
N2K C2K H2K 108.7 . . ?
N2K C2K C3K 120.4(4) . . ?
C1K C2K H2K 108.7 . . ?
C3K C2K C1K 109.1(4) . . ?
C3K C2K H2K 108.7 . . ?
C2K C3K H3KA 110.5 . . ?
C2K C3K H3KB 110.5 . . ?
C2K C3K C4K 106.0(4) . . ?
H3KA C3K H3KB 108.7 . . ?
C4K C3K H3KA 110.5 . . ?
C4K C3K H3KB 110.5 . . ?
C3K C4K H4KA 108.9 . . ?
C3K C4K H4KB 108.9 . . ?
H4KA C4K H4KB 107.7 . . ?
C5K C4K C3K 113.2(5) . . ?
C5K C4K H4KA 108.9 . . ?
C5K C4K H4KB 108.9 . . ?
C4K C5K H5KA 108.8 . . ?
C4K C5K H5KB 108.8 . . ?
H5KA C5K H5KB 107.7 . . ?
C6K C5K C4K 113.7(5) . . ?
C6K C5K H5KA 108.8 . . ?
C6K C5K H5KB 108.8 . . ?
C1K C6K C5K 107.4(4) . . ?
C1K C6K H6KA 110.2 . . ?
C1K C6K H6KB 110.2 . . ?
C5K C6K H6KA 110.2 . . ?
C5K C6K H6KB 110.2 . . ?
H6KA C6K H6KB 108.5 . . ?
O1K C7K N1K 125.3(4) . . ?
O1K C7K N2K 126.5(4) . . ?
N2K C7K N1K 108.1(4) . . ?
N2J C8K N2K 116.6(4) . . ?
N2J C8K H8KA 108.1 . . ?
N2J C8K H8KB 108.1 . . ?
N2K C8K H8KA 108.1 . . ?
N2K C8K H8KB 108.1 . . ?
H8KA C8K H8KB 107.3 . . ?
C7L N1L C1L 107.7(4) . . ?
C7L N1L C8L 120.4(4) . . ?
C8L N1L C1L 121.3(4) . . ?
C7L N2L C2L 108.6(3) . . ?
C7L N2L C8M 120.5(4) . . ?
C8M N2L C2L 123.7(4) . . ?
N1L C1L H1L 108.0 . . ?
N1L C1L C2L 100.9(4) . . ?
N1L C1L C6L 120.0(4) . . ?
C2L C1L H1L 108.0 . . ?
C2L C1L C6L 111.3(4) . . ?
C6L C1L H1L 108.0 . . ?
N2L C2L C1L 100.1(4) . . ?
N2L C2L H2L 109.1 . . ?
N2L C2L C3L 119.3(4) . . ?
C1L C2L H2L 109.1 . . ?
C3L C2L C1L 109.7(4) . . ?
C3L C2L H2L 109.1 . . ?
C2L C3L H3LA 110.4 . . ?
C2L C3L H3LB 110.4 . . ?
C2L C3L C4L 106.5(4) . . ?
H3LA C3L H3LB 108.6 . . ?
C4L C3L H3LA 110.4 . . ?
C4L C3L H3LB 110.4 . . ?
C3L C4L H4LA 108.9 . . ?
C3L C4L H4LB 108.9 . . ?
H4LA C4L H4LB 107.7 . . ?
C5L C4L C3L 113.6(5) . . ?
C5L C4L H4LA 108.9 . . ?
C5L C4L H4LB 108.9 . . ?
C4L C5L H5LA 108.9 . . ?
C4L C5L H5LB 108.9 . . ?
C4L C5L C6L 113.2(5) . . ?
H5LA C5L H5LB 107.7 . . ?
C6L C5L H5LA 108.9 . . ?
C6L C5L H5LB 108.9 . . ?
C1L C6L C5L 104.9(4) . . ?
C1L C6L H6LA 110.8 . . ?
C1L C6L H6LB 110.8 . . ?
C5L C6L H6LA 110.8 . . ?
C5L C6L H6LB 110.8 . . ?
H6LA C6L H6LB 108.8 . . ?
O1L C7L N1L 125.3(4) . . ?
O1L C7L N2L 126.3(4) . . ?
N2L C7L N1L 108.3(4) . . ?
N1K C8L N1L 112.0(4) . . ?
N1K C8L H8LA 109.2 . . ?
N1K C8L H8LB 109.2 . . ?
N1L C8L H8LA 109.2 . . ?
N1L C8L H8LB 109.2 . . ?
H8LA C8L H8LB 107.9 . . ?
C7M N1M C1M 108.4(4) . . ?
C7M N1M C8N 120.6(4) . . ?
C8N N1M C1M 121.4(4) . . ?
C7M N2M C2M 108.7(3) . . ?
C7M N2M C8M 120.0(4) . . ?
C8M N2M C2M 124.7(4) . . ?
N1M C1M H1M 108.6 . . ?
N1M C1M C2M 100.8(3) . . ?
N1M C1M C6M 119.2(4) . . ?
C2M C1M H1M 108.6 . . ?
C6M C1M H1M 108.6 . . ?
C6M C1M C2M 110.6(4) . . ?
N2M C2M C1M 100.4(3) . . ?
N2M C2M H2M 108.7 . . ?
N2M C2M C3M 120.0(4) . . ?
C1M C2M H2M 108.7 . . ?
C3M C2M C1M 109.6(4) . . ?
C3M C2M H2M 108.7 . . ?
C2M C3M H3MA 110.7 . . ?
C2M C3M H3MB 110.7 . . ?
C2M C3M C4M 105.1(5) . . ?
H3MA C3M H3MB 108.8 . . ?
C4M C3M H3MA 110.7 . . ?
C4M C3M H3MB 110.7 . . ?
C3M C4M H4MA 108.8 . . ?
C3M C4M H4MB 108.8 . . ?
H4MA C4M H4MB 107.7 . . ?
C5M C4M C3M 113.6(5) . . ?
C5M C4M H4MA 108.8 . . ?
C5M C4M H4MB 108.8 . . ?
C4M C5M H5MA 108.8 . . ?
C4M C5M H5MB 108.8 . . ?
H5MA C5M H5MB 107.7 . . ?
C6M C5M C4M 113.6(5) . . ?
C6M C5M H5MA 108.8 . . ?
C6M C5M H5MB 108.8 . . ?
C1M C6M C5M 105.8(5) . . ?
C1M C6M H6MA 110.6 . . ?
C1M C6M H6MB 110.6 . . ?
C5M C6M H6MA 110.6 . . ?
C5M C6M H6MB 110.6 . . ?
H6MA C6M H6MB 108.7 . . ?
O1M C7M N1M 125.9(4) . . ?
O1M C7M N2M 126.0(4) . . ?
N1M C7M N2M 108.1(4) . . ?
N2L C8M H8MA 108.3 . . ?
N2L C8M H8MB 108.3 . . ?
N2M C8M N2L 116.0(4) . . ?
N2M C8M H8MA 108.3 . . ?
N2M C8M H8MB 108.3 . . ?
H8MA C8M H8MB 107.4 . . ?
C7N N1N C1N 108.2(3) . . ?
C7N N1N C8N 121.6(4) . . ?
C8N N1N C1N 121.0(3) . . ?
C7N N2N C2N 107.9(3) . . ?
C7N N2N C8O 120.3(4) . . ?
C8O N2N C2N 124.8(3) . . ?
N1N C1N H1N 108.6 . . ?
N1N C1N C2N 100.5(3) . . ?
N1N C1N C6N 118.8(4) . . ?
C2N C1N H1N 108.6 . . ?
C6N C1N H1N 108.6 . . ?
C6N C1N C2N 111.4(4) . . ?
N2N C2N C1N 100.5(3) . . ?
N2N C2N H2N 108.6 . . ?
N2N C2N C3N 120.9(4) . . ?
C1N C2N H2N 108.6 . . ?
C1N C2N C3N 109.1(4) . . ?
C3N C2N H2N 108.6 . . ?
C2N C3N H3NA 110.7 . . ?
C2N C3N H3NB 110.7 . . ?
C2N C3N C4N 105.1(4) . . ?
H3NA C3N H3NB 108.8 . . ?
C4N C3N H3NA 110.7 . . ?
C4N C3N H3NB 110.7 . . ?
C3N C4N H4NA 108.9 . . ?
C3N C4N H4NB 108.9 . . ?
H4NA C4N H4NB 107.8 . . ?
C5N C4N C3N 113.2(4) . . ?
C5N C4N H4NA 108.9 . . ?
C5N C4N H4NB 108.9 . . ?
C4N C5N H5NA 109.0 . . ?
C4N C5N H5NB 109.0 . . ?
C4N C5N C6N 112.8(4) . . ?
H5NA C5N H5NB 107.8 . . ?
C6N C5N H5NA 109.0 . . ?
C6N C5N H5NB 109.0 . . ?
C1N C6N C5N 106.3(4) . . ?
C1N C6N H6NA 110.5 . . ?
C1N C6N H6NB 110.5 . . ?
C5N C6N H6NA 110.5 . . ?
C5N C6N H6NB 110.5 . . ?
H6NA C6N H6NB 108.7 . . ?
O1N C7N N1N 125.3(4) . . ?
O1N C7N N2N 126.1(4) . . ?
N1N C7N N2N 108.7(3) . . ?
N1M C8N N1N 111.8(4) . . ?
N1M C8N H8NA 109.3 . . ?
N1M C8N H8NB 109.3 . . ?
N1N C8N H8NA 109.3 . . ?
N1N C8N H8NB 109.3 . . ?
H8NA C8N H8NB 107.9 . . ?
C7O N1O C1O 108.8(3) . . ?
C7O N1O C8P 120.9(4) . . ?
C8P N1O C1O 121.6(4) . . ?
C7O N2O C2O 108.5(3) . . ?
C7O N2O C8O 120.4(4) . . ?
C8O N2O C2O 123.4(4) . . ?
N1O C1O H1O 108.4 . . ?
N1O C1O C2O 100.4(3) . . ?
N1O C1O C6O 120.0(4) . . ?
C2O C1O H1O 108.4 . . ?
C6O C1O H1O 108.4 . . ?
C6O C1O C2O 110.4(4) . . ?
N2O C2O C1O 100.5(3) . . ?
N2O C2O H2O 108.6 . . ?
N2O C2O C3O 120.2(4) . . ?
C1O C2O H2O 108.6 . . ?
C3O C2O C1O 109.7(4) . . ?
C3O C2O H2O 108.6 . . ?
C2O C3O H3OA 110.5 . . ?
C2O C3O H3OB 110.5 . . ?
C2O C3O C4O 106.2(4) . . ?
H3OA C3O H3OB 108.7 . . ?
C4O C3O H3OA 110.5 . . ?
C4O C3O H3OB 110.5 . . ?
C3O C4O H4OA 108.9 . . ?
C3O C4O H4OB 108.9 . . ?
H4OA C4O H4OB 107.8 . . ?
C5O C4O C3O 113.2(4) . . ?
C5O C4O H4OA 108.9 . . ?
C5O C4O H4OB 108.9 . . ?
C4O C5O H5OA 109.0 . . ?
C4O C5O H5OB 109.0 . . ?
C4O C5O C6O 113.0(4) . . ?
H5OA C5O H5OB 107.8 . . ?
C6O C5O H5OA 109.0 . . ?
C6O C5O H5OB 109.0 . . ?
C1O C6O C5O 106.3(4) . . ?
C1O C6O H6OA 110.5 . . ?
C1O C6O H6OB 110.5 . . ?
C5O C6O H6OA 110.5 . . ?
C5O C6O H6OB 110.5 . . ?
H6OA C6O H6OB 108.7 . . ?
O1O C7O N1O 126.0(4) . . ?
O1O C7O N2O 126.1(4) . . ?
N1O C7O N2O 107.9(4) . . ?
N2N C8O N2O 116.1(4) . . ?
N2N C8O H8OA 108.3 . . ?
N2N C8O H8OB 108.3 . . ?
N2O C8O H8OA 108.3 . . ?
N2O C8O H8OB 108.3 . . ?
H8OA C8O H8OB 107.4 . . ?
C8I N2P C2P 124.5(4) . . ?
C7P N2P C8I 120.7(4) . . ?
C7P N2P C2P 108.6(3) . . ?
C7P N1P C1P 108.1(3) . . ?
C7P N1P C8P 121.4(4) . . ?
C8P N1P C1P 121.5(4) . . ?
N2P C2P H2P 108.7 . . ?
N2P C2P C1P 100.3(3) . . ?
N2P C2P C3P 120.0(4) . . ?
C1P C2P H2P 108.7 . . ?
C1P C2P C3P 109.8(4) . . ?
C3P C2P H2P 108.7 . . ?
N1P C1P C2P 100.6(3) . . ?
N1P C1P H1P 108.2 . . ?
N1P C1P C6P 119.6(4) . . ?
C2P C1P H1P 108.2 . . ?
C2P C1P C6P 111.3(4) . . ?
C6P C1P H1P 108.2 . . ?
C1P C6P H6PA 110.6 . . ?
C1P C6P H6PB 110.6 . . ?
C1P C6P C5P 105.7(4) . . ?
H6PA C6P H6PB 108.7 . . ?
C5P C6P H6PA 110.6 . . ?
C5P C6P H6PB 110.6 . . ?
C6P C5P H5PA 109.0 . . ?
C6P C5P H5PB 109.0 . . ?
H5PA C5P H5PB 107.8 . . ?
C4P C5P C6P 113.0(4) . . ?
C4P C5P H5PA 109.0 . . ?
C4P C5P H5PB 109.0 . . ?
C5P C4P H4PA 108.7 . . ?
C5P C4P H4PB 108.7 . . ?
C5P C4P C3P 114.2(5) . . ?
H4PA C4P H4PB 107.6 . . ?
C3P C4P H4PA 108.7 . . ?
C3P C4P H4PB 108.7 . . ?
C2P C3P C4P 106.1(4) . . ?
C2P C3P H3PA 110.5 . . ?
C2P C3P H3PB 110.5 . . ?
C4P C3P H3PA 110.5 . . ?
C4P C3P H3PB 110.5 . . ?
H3PA C3P H3PB 108.7 . . ?
O1P C7P N2P 126.3(4) . . ?
O1P C7P N1P 125.5(4) . . ?
N2P C7P N1P 108.2(4) . . ?
N1O C8P H8PA 109.4 . . ?
N1O C8P H8PB 109.4 . . ?
N1P C8P N1O 111.3(4) . . ?
N1P C8P H8PA 109.4 . . ?
N1P C8P H8PB 109.4 . . ?
H8PA C8P H8PB 108.0 . . ?
C5T P1T C1T 108.7(2) . . ?
C9T P1T C1T 110.3(2) . . ?
C9T P1T C5T 108.6(2) . . ?
C13T P1T C1T 109.5(2) . . ?
C13T P1T C5T 111.1(2) . . ?
C13T P1T C9T 108.7(2) . . ?
P1T C1T H1TA 108.8 . . ?
P1T C1T H1TB 108.8 . . ?
H1TA C1T H1TB 107.7 . . ?
C2T C1T P1T 113.6(3) . . ?
C2T C1T H1TA 108.8 . . ?
C2T C1T H1TB 108.8 . . ?
C1T C2T H2TA 109.4 . . ?
C1T C2T H2TB 109.4 . . ?
H2TA C2T H2TB 108.0 . . ?
C3T C2T C1T 111.4(4) . . ?
C3T C2T H2TA 109.4 . . ?
C3T C2T H2TB 109.4 . . ?
C2T C3T H3TA 108.9 . . ?
C2T C3T H3TB 108.9 . . ?
H3TA C3T H3TB 107.8 . . ?
C4T C3T C2T 113.2(4) . . ?
C4T C3T H3TA 108.9 . . ?
C4T C3T H3TB 108.9 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
P1T C5T H5TA 108.9 . . ?
P1T C5T H5TB 108.9 . . ?
H5TA C5T H5TB 107.7 . . ?
C6T C5T P1T 113.3(3) . . ?
C6T C5T H5TA 108.9 . . ?
C6T C5T H5TB 108.9 . . ?
C5T C6T H6TA 109.1 . . ?
C5T C6T H6TB 109.1 . . ?
H6TA C6T H6TB 107.9 . . ?
C7T C6T C5T 112.3(4) . . ?
C7T C6T H6TA 109.1 . . ?
C7T C6T H6TB 109.1 . . ?
C6T C7T H7TA 108.8 . . ?
C6T C7T H7TB 108.8 . . ?
H7TA C7T H7TB 107.7 . . ?
C8T C7T C6T 113.7(5) . . ?
C8T C7T H7TA 108.8 . . ?
C8T C7T H7TB 108.8 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
P1T C9T H9TA 108.4 . . ?
P1T C9T H9TB 108.4 . . ?
H9TA C9T H9TB 107.4 . . ?
C10T C9T P1T 115.6(3) . . ?
C10T C9T H9TA 108.4 . . ?
C10T C9T H9TB 108.4 . . ?
C9T C10T H10C 109.5 . . ?
C9T C10T H10D 109.5 . . ?
H10C C10T H10D 108.1 . . ?
C11T C10T C9T 110.5(4) . . ?
C11T C10T H10C 109.5 . . ?
C11T C10T H10D 109.5 . . ?
C10T C11T H11C 109.0 . . ?
C10T C11T H11D 109.0 . . ?
C10T C11T C12T 112.9(4) . . ?
H11C C11T H11D 107.8 . . ?
C12T C11T H11C 109.0 . . ?
C12T C11T H11D 109.0 . . ?
C11T C12T H12D 109.5 . . ?
C11T C12T H12E 109.5 . . ?
C11T C12T H12F 109.5 . . ?
H12D C12T H12E 109.5 . . ?
H12D C12T H12F 109.5 . . ?
H12E C12T H12F 109.5 . . ?
P1T C13T H13C 108.4 . . ?
P1T C13T H13D 108.4 . . ?
H13C C13T H13D 107.5 . . ?
C14T C13T P1T 115.5(3) . . ?
C14T C13T H13C 108.4 . . ?
C14T C13T H13D 108.4 . . ?
C13T C14T H14C 109.5 . . ?
C13T C14T H14D 109.5 . . ?
H14C C14T H14D 108.1 . . ?
C15T C14T C13T 110.9(4) . . ?
C15T C14T H14C 109.5 . . ?
C15T C14T H14D 109.5 . . ?
C14T C15T H15C 109.2 . . ?
C14T C15T H15D 109.2 . . ?
C14T C15T C16T 112.2(4) . . ?
H15C C15T H15D 107.9 . . ?
C16T C15T H15C 109.2 . . ?
C16T C15T H15D 109.2 . . ?
C15T C16T H16D 109.5 . . ?
C15T C16T H16E 109.5 . . ?
C15T C16T H16F 109.5 . . ?
H16D C16T H16E 109.5 . . ?
H16D C16T H16F 109.5 . . ?
H16E C16T H16F 109.5 . . ?
C1X P1X C5X 108.9(2) . . ?
C1X P1X C13X 108.3(2) . . ?
C5X P1X C13X 110.9(2) . . ?
C9X P1X C1X 110.7(2) . . ?
C9X P1X C5X 109.9(2) . . ?
C9X P1X C13X 108.2(2) . . ?
P1X C1X H1XA 108.8 . . ?
P1X C1X H1XB 108.8 . . ?
H1XA C1X H1XB 107.7 . . ?
C2X C1X P1X 113.8(3) . . ?
C2X C1X H1XA 108.8 . . ?
C2X C1X H1XB 108.8 . . ?
C1X C2X H2XA 109.1 . . ?
C1X C2X H2XB 109.1 . . ?
H2XA C2X H2XB 107.8 . . ?
C3X C2X C1X 112.6(4) . . ?
C3X C2X H2XA 109.1 . . ?
C3X C2X H2XB 109.1 . . ?
C2X C3X H3XA 108.6 . . ?
C2X C3X H3XB 108.6 . . ?
C2X C3X C4X 114.8(4) . . ?
H3XA C3X H3XB 107.5 . . ?
C4X C3X H3XA 108.6 . . ?
C4X C3X H3XB 108.6 . . ?
C3X C4X H4XA 109.5 . . ?
C3X C4X H4XB 109.5 . . ?
C3X C4X H4XC 109.5 . . ?
H4XA C4X H4XB 109.5 . . ?
H4XA C4X H4XC 109.5 . . ?
H4XB C4X H4XC 109.5 . . ?
P1X C5X H5XA 108.6 . . ?
P1X C5X H5XB 108.6 . . ?
H5XA C5X H5XB 107.6 . . ?
C6X C5X P1X 114.6(3) . . ?
C6X C5X H5XA 108.6 . . ?
C6X C5X H5XB 108.6 . . ?
C5X C6X H6XA 109.2 . . ?
C5X C6X H6XB 109.2 . . ?
H6XA C6X H6XB 107.9 . . ?
C7X C6X C5X 111.9(4) . . ?
C7X C6X H6XA 109.2 . . ?
C7X C6X H6XB 109.2 . . ?
C6X C7X H7XA 109.1 . . ?
C6X C7X H7XB 109.1 . . ?
H7XA C7X H7XB 107.8 . . ?
C8X C7X C6X 112.6(4) . . ?
C8X C7X H7XA 109.1 . . ?
C8X C7X H7XB 109.1 . . ?
C7X C8X H8XA 109.5 . . ?
C7X C8X H8XB 109.5 . . ?
C7X C8X H8XC 109.5 . . ?
H8XA C8X H8XB 109.5 . . ?
H8XA C8X H8XC 109.5 . . ?
H8XB C8X H8XC 109.5 . . ?
P1X C9X H9XA 108.7 . . ?
P1X C9X H9XB 108.7 . . ?
H9XA C9X H9XB 107.6 . . ?
C10X C9X P1X 114.0(3) . . ?
C10X C9X H9XA 108.7 . . ?
C10X C9X H9XB 108.7 . . ?
C9X C10X H10A 109.3 . . ?
C9X C10X H10B 109.3 . . ?
H10A C10X H10B 108.0 . . ?
C11X C10X C9X 111.6(5) . . ?
C11X C10X H10A 109.3 . . ?
C11X C10X H10B 109.3 . . ?
C10X C11X H11A 109.2 . . ?
C10X C11X H11B 109.2 . . ?
H11A C11X H11B 107.9 . . ?
C12X C11X C10X 112.1(6) . . ?
C12X C11X H11A 109.2 . . ?
C12X C11X H11B 109.2 . . ?
C11X C12X H12A 109.5 . . ?
C11X C12X H12B 109.5 . . ?
C11X C12X H12C 109.5 . . ?
H12A C12X H12B 109.5 . . ?
H12A C12X H12C 109.5 . . ?
H12B C12X H12C 109.5 . . ?
P1X C13X H13A 108.5 . . ?
P1X C13X H13B 108.5 . . ?
H13A C13X H13B 107.5 . . ?
C14X C13X P1X 114.9(3) . . ?
C14X C13X H13A 108.5 . . ?
C14X C13X H13B 108.5 . . ?
C13X C14X H14A 109.3 . . ?
C13X C14X H14B 109.3 . . ?
H14A C14X H14B 107.9 . . ?
C15X C14X C13X 111.7(4) . . ?
C15X C14X H14A 109.3 . . ?
C15X C14X H14B 109.3 . . ?
C14X C15X H15A 109.2 . . ?
C14X C15X H15B 109.2 . . ?
H15A C15X H15B 107.9 . . ?
C16X C15X C14X 111.9(5) . . ?
C16X C15X H15A 109.2 . . ?
C16X C15X H15B 109.2 . . ?
C15X C16X H16A 109.5 . . ?
C15X C16X H16B 109.5 . . ?
C15X C16X H16C 109.5 . . ?
H16A C16X H16B 109.5 . . ?
H16A C16X H16C 109.5 . . ?
H16B C16X H16C 109.5 . . ?
F1A Sb1 F2A 89.9(2) . . ?
F1A Sb1 F3A 179.4(2) . . ?
F1A Sb1 F4A 90.07(19) . . ?
F1A Sb1 F5A 89.3(2) . . ?
F1A Sb1 F6A 89.5(2) . . ?
F2A Sb1 F3A 89.6(2) . . ?
F2A Sb1 F4A 178.8(2) . . ?
F2A Sb1 F5A 90.6(2) . . ?
F2A Sb1 F6A 89.4(2) . . ?
F3A Sb1 F4A 90.4(2) . . ?
F3A Sb1 F5A 91.0(2) . . ?
F3A Sb1 F6A 90.2(3) . . ?
F4A Sb1 F5A 90.6(2) . . ?
F4A Sb1 F6A 89.4(2) . . ?
F5A Sb1 F6A 178.8(2) . . ?
F1B Sb2 F3B 179.0(2) . . ?
F1B Sb2 F4B 89.9(2) . . ?
F1B Sb2 F5B 89.7(2) . . ?
F1B Sb2 F6B 89.4(2) . . ?
F2B Sb2 F1B 89.3(2) . . ?
F2B Sb2 F3B 91.5(2) . . ?
F2B Sb2 F4B 178.3(2) . . ?
F2B Sb2 F5B 90.9(2) . . ?
F2B Sb2 F6B 89.1(2) . . ?
F3B Sb2 F4B 89.31(19) . . ?
F3B Sb2 F5B 89.7(2) . . ?
F3B Sb2 F6B 91.1(2) . . ?
F4B Sb2 F6B 89.5(2) . . ?
F5B Sb2 F4B 90.5(2) . . ?
F5B Sb2 F6B 179.1(2) . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S O4S H4S 109.5 . . ?
O4S C4S H4SA 109.5 . . ?
O4S C4S H4SB 109.5 . . ?
O4S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C1A C2A N2A -36.4(4) . . . . ?
N1A C1A C2A C3A -164.4(4) . . . . ?
N1A C1A C6A C5A -177.1(4) . . . . ?
N2A C2A C3A C4A -177.0(4) . . . . ?
N2A C8A N2H C2H -50.5(6) . . . . ?
N2A C8A N2H C7H 95.3(5) . . . . ?
C1A N1A C7A O1A 167.6(5) . . . . ?
C1A N1A C7A N2A -13.8(5) . . . . ?
C1A N1A C8B N1B 82.4(5) . . . . ?
C1A C2A C3A C4A -61.1(5) . . . . ?
C2A N2A C7A O1A 166.8(5) . . . . ?
C2A N2A C7A N1A -11.7(5) . . . . ?
C2A N2A C8A N2H -52.3(6) . . . . ?
C2A C1A C6A C5A -61.5(5) . . . . ?
C2A C3A C4A C5A 56.2(5) . . . . ?
C3A C4A C5A C6A -56.3(6) . . . . ?
C4A C5A C6A C1A 55.7(6) . . . . ?
C6A C1A C2A N2A -164.0(4) . . . . ?
C6A C1A C2A C3A 68.1(5) . . . . ?
C7A N1A C1A C2A 32.1(5) . . . . ?
C7A N1A C1A C6A 153.4(4) . . . . ?
C7A N1A C8B N1B -133.0(5) . . . . ?
C7A N2A C2A C1A 30.9(5) . . . . ?
C7A N2A C2A C3A 151.6(4) . . . . ?
C7A N2A C8A N2H 96.4(5) . . . . ?
C8A N2A C2A C1A -176.9(4) . . . . ?
C8A N2A C2A C3A -56.2(6) . . . . ?
C8A N2A C7A O1A 13.5(8) . . . . ?
C8A N2A C7A N1A -165.1(4) . . . . ?
C8A N2H C2H C1H 178.7(4) . . . . ?
C8A N2H C2H C3H -61.1(6) . . . . ?
C8A N2H C7H O1H 18.0(6) . . . . ?
C8A N2H C7H N1H -161.6(4) . . . . ?
N1B C1B C2B N2B -35.6(4) . . . . ?
N1B C1B C2B C3B -164.0(4) . . . . ?
N1B C1B C6B C5B -176.3(4) . . . . ?
N2B C2B C3B C4B -178.4(4) . . . . ?
C1B N1B C7B O1B 168.6(4) . . . . ?
C1B N1B C7B N2B -10.3(5) . . . . ?
C1B N1B C8B N1A 84.2(5) . . . . ?
C1B C2B C3B C4B -62.2(5) . . . . ?
C2B N2B C7B O1B 166.6(4) . . . . ?
C2B N2B C7B N1B -14.5(5) . . . . ?
C2B N2B C8C N2C -47.8(6) . . . . ?
C2B C1B C6B C5B -60.1(5) . . . . ?
C2B C3B C4B C5B 55.4(5) . . . . ?
C3B C4B C5B C6B -53.2(6) . . . . ?
C4B C5B C6B C1B 52.4(6) . . . . ?
C6B C1B C2B N2B -163.1(4) . . . . ?
C6B C1B C2B C3B 68.5(5) . . . . ?
C7B N1B C1B C2B 29.4(4) . . . . ?
C7B N1B C1B C6B 150.9(4) . . . . ?
C7B N1B C8B N1A -126.1(5) . . . . ?
C7B N2B C2B C1B 31.9(4) . . . . ?
C7B N2B C2B C3B 152.5(4) . . . . ?
C7B N2B C8C N2C 97.2(5) . . . . ?
C8B N1A C1A C2A -179.3(4) . . . . ?
C8B N1A C1A C6A -58.0(6) . . . . ?
C8B N1A C7A O1A 19.0(8) . . . . ?
C8B N1A C7A N2A -162.4(4) . . . . ?
C8B N1B C1B C2B -177.5(4) . . . . ?
C8B N1B C1B C6B -56.0(6) . . . . ?
C8B N1B C7B O1B 15.2(7) . . . . ?
C8B N1B C7B N2B -163.7(4) . . . . ?
N1C C1C C2C N2C -34.7(4) . . . . ?
N1C C1C C2C C3C -163.2(4) . . . . ?
N1C C1C C6C C5C -177.6(4) . . . . ?
N2C C2C C3C C4C -177.0(4) . . . . ?
C1C N1C C7C O1C 165.1(4) . . . . ?
C1C N1C C7C N2C -14.1(5) . . . . ?
C1C N1C C8D N1D 92.0(5) . . . . ?
C1C C2C C3C C4C -60.9(5) . . . . ?
C2C N2C C7C O1C 170.5(4) . . . . ?
C2C N2C C7C N1C -10.3(5) . . . . ?
C2C N2C C8C N2B -54.5(6) . . . . ?
C2C C1C C6C C5C -60.7(5) . . . . ?
C2C C3C C4C C5C 54.0(6) . . . . ?
C3C C4C C5C C6C -52.3(7) . . . . ?
C4C C5C C6C C1C 52.7(6) . . . . ?
C6C C1C C2C N2C -163.1(4) . . . . ?
C6C C1C C2C C3C 68.4(5) . . . . ?
C7C N1C C1C C2C 31.0(4) . . . . ?
C7C N1C C1C C6C 152.9(4) . . . . ?
C7C N1C C8D N1D -125.0(5) . . . . ?
C7C N2C C2C C1C 28.7(5) . . . . ?
C7C N2C C2C C3C 149.3(4) . . . . ?
C7C N2C C8C N2B 97.7(5) . . . . ?
C8C N2B C2B C1B -179.6(4) . . . . ?
C8C N2B C2B C3B -58.9(6) . . . . ?
C8C N2B C7B O1B 16.4(7) . . . . ?
C8C N2B C7B N1B -164.7(4) . . . . ?
C8C N2C C2C C1C -176.4(4) . . . . ?
C8C N2C C2C C3C -55.8(6) . . . . ?
C8C N2C C7C O1C 14.3(7) . . . . ?
C8C N2C C7C N1C -166.5(4) . . . . ?
N2D C2D C1D N1D -36.1(4) . . . . ?
N2D C2D C1D C6D -163.6(4) . . . . ?
N2D C2D C3D C4D -177.3(4) . . . . ?
N1D C1D C6D C5D -177.6(4) . . . . ?
C2D N2D C7D O1D 167.6(5) . . . . ?
C2D N2D C7D N1D -13.7(5) . . . . ?
C2D N2D C8E N2E -52.0(6) . . . . ?
C2D C1D C6D C5D -61.3(5) . . . . ?
C1D N1D C7D O1D 167.3(4) . . . . ?
C1D N1D C7D N2D -11.4(5) . . . . ?
C1D N1D C8D N1C 89.2(5) . . . . ?
C1D C2D C3D C4D -62.5(5) . . . . ?
C1D C6D C5D C4D 54.0(6) . . . . ?
C6D C5D C4D C3D -53.7(6) . . . . ?
C5D C4D C3D C2D 55.2(6) . . . . ?
C3D C2D C1D N1D -163.2(4) . . . . ?
C3D C2D C1D C6D 69.3(5) . . . . ?
C7D N2D C2D C1D 31.5(5) . . . . ?
C7D N2D C2D C3D 151.2(4) . . . . ?
C7D N2D C8E N2E 90.3(5) . . . . ?
C7D N1D C1D C2D 30.5(5) . . . . ?
C7D N1D C1D C6D 151.4(4) . . . . ?
C7D N1D C8D N1C -126.4(5) . . . . ?
C8D N1C C1C C2C 177.9(4) . . . . ?
C8D N1C C1C C6C -60.2(6) . . . . ?
C8D N1C C7C O1C 17.9(7) . . . . ?
C8D N1C C7C N2C -161.3(4) . . . . ?
C8D N1D C1D C2D 178.9(4) . . . . ?
C8D N1D C1D C6D -60.2(6) . . . . ?
C8D N1D C7D O1D 19.0(7) . . . . ?
C8D N1D C7D N2D -159.8(4) . . . . ?
N1E C1E C2E N2E -35.2(4) . . . . ?
N1E C1E C2E C3E -162.3(4) . . . . ?
N1E C1E C6E C5E -179.0(4) . . . . ?
N2E C2E C3E C4E -175.8(5) . . . . ?
C1E N1E C7E O1E 164.3(5) . . . . ?
C1E N1E C7E N2E -14.7(5) . . . . ?
C1E N1E C8F N1F 89.6(5) . . . . ?
C1E C2E C3E C4E -61.1(6) . . . . ?
C2E N2E C7E O1E 171.1(5) . . . . ?
C2E N2E C7E N1E -9.9(5) . . . . ?
C2E N2E C8E N2D -60.1(6) . . . . ?
C2E C1E C6E C5E -61.7(5) . . . . ?
C2E C3E C4E C5E 54.6(7) . . . . ?
C3E C4E C5E C6E -52.6(8) . . . . ?
C4E C5E C6E C1E 52.7(7) . . . . ?
C6E C1E C2E N2E -163.4(4) . . . . ?
C6E C1E C2E C3E 69.4(5) . . . . ?
C7E N1E C1E C2E 31.7(5) . . . . ?
C7E N1E C1E C6E 154.5(4) . . . . ?
C7E N1E C8F N1F -133.2(4) . . . . ?
C7E N2E C2E C1E 28.8(5) . . . . ?
C7E N2E C2E C3E 147.8(5) . . . . ?
C7E N2E C8E N2D 90.9(5) . . . . ?
C8E N2D C2D C1D 177.4(4) . . . . ?
C8E N2D C2D C3D -62.8(6) . . . . ?
C8E N2D C7D O1D 20.1(7) . . . . ?
C8E N2D C7D N1D -161.2(4) . . . . ?
C8E N2E C2E C1E -177.2(4) . . . . ?
C8E N2E C2E C3E -58.2(7) . . . . ?
C8E N2E C7E O1E 16.0(8) . . . . ?
C8E N2E C7E N1E -165.0(4) . . . . ?
N1F C1F C2F N2F -36.8(4) . . . . ?
N1F C1F C2F C3F -166.2(4) . . . . ?
N1F C1F C6F C5F -174.7(4) . . . . ?
N2F C2F C3F C4F -178.9(5) . . . . ?
C1F N1F C7F O1F 167.4(5) . . . . ?
C1F N1F C7F N2F -12.0(5) . . . . ?
C1F N1F C8F N1E 91.8(5) . . . . ?
C1F C2F C3F C4F -62.1(6) . . . . ?
C2F N2F C7F O1F 167.1(5) . . . . ?
C2F N2F C7F N1F -13.5(5) . . . . ?
C2F N2F C8G N2G -52.9(6) . . . . ?
C2F C1F C6F C5F -59.7(5) . . . . ?
C2F C3F C4F C5F 56.4(7) . . . . ?
C3F C4F C5F C6F -54.3(8) . . . . ?
C4F C5F C6F C1F 52.4(7) . . . . ?
C6F C1F C2F N2F -162.3(4) . . . . ?
C6F C1F C2F C3F 68.3(6) . . . . ?
C7F N1F C1F C2F 31.1(5) . . . . ?
C7F N1F C1F C6F 152.0(4) . . . . ?
C7F N1F C8F N1E -126.4(4) . . . . ?
C7F N2F C2F C1F 32.0(5) . . . . ?
C7F N2F C2F C3F 153.1(5) . . . . ?
C7F N2F C8G N2G 91.8(5) . . . . ?
C8F N1E C1E C2E 173.4(4) . . . . ?
C8F N1E C1E C6E -63.8(6) . . . . ?
C8F N1E C7E O1E 22.3(8) . . . . ?
C8F N1E C7E N2E -156.7(4) . . . . ?
C8F N1F C1F C2F 176.9(4) . . . . ?
C8F N1F C1F C6F -62.1(6) . . . . ?
C8F N1F C7F O1F 21.0(7) . . . . ?
C8F N1F C7F N2F -158.3(4) . . . . ?
N1G C1G C2G N2G -34.9(4) . . . . ?
N1G C1G C2G C3G -162.4(3) . . . . ?
N1G C1G C6G C5G -178.4(4) . . . . ?
N2G C2G C3G C4G -177.4(4) . . . . ?
C1G N1G C7G O1G 166.9(5) . . . . ?
C1G N1G C7G N2G -13.2(5) . . . . ?
C1G N1G C8H N1H 87.7(5) . . . . ?
C1G C2G C3G C4G -62.4(4) . . . . ?
C2G N2G C7G O1G 168.6(5) . . . . ?
C2G N2G C7G N1G -11.3(5) . . . . ?
C2G N2G C8G N2F -52.8(6) . . . . ?
C2G C1G C6G C5G -61.9(4) . . . . ?
C2G C3G C4G C5G 55.1(5) . . . . ?
C3G C4G C5G C6G -53.1(5) . . . . ?
C4G C5G C6G C1G 53.8(5) . . . . ?
C6G C1G C2G N2G -162.7(3) . . . . ?
C6G C1G C2G C3G 69.7(4) . . . . ?
C7G N1G C1G C2G 30.7(4) . . . . ?
C7G N1G C1G C6G 151.7(4) . . . . ?
C7G N1G C8H N1H -130.6(4) . . . . ?
C7G N2G C2G C1G 29.2(4) . . . . ?
C7G N2G C2G C3G 148.8(4) . . . . ?
C7G N2G C8G N2F 92.3(5) . . . . ?
C8G N2F C2F C1F -179.6(4) . . . . ?
C8G N2F C2F C3F -58.5(7) . . . . ?
C8G N2F C7F O1F 17.2(7) . . . . ?
C8G N2F C7F N1F -163.5(4) . . . . ?
C8G N2G C2G C1G 177.6(4) . . . . ?
C8G N2G C2G C3G -62.9(6) . . . . ?
C8G N2G C7G O1G 18.9(7) . . . . ?
C8G N2G C7G N1G -161.1(4) . . . . ?
N1H C1H C2H N2H -35.5(4) . . . . ?
N1H C1H C2H C3H -162.6(4) . . . . ?
N1H C1H C6H C5H -178.6(4) . . . . ?
N2H C2H C3H C4H -176.2(4) . . . . ?
C1H N1H C7H O1H 166.8(4) . . . . ?
C1H N1H C7H N2H -13.6(5) . . . . ?
C1H N1H C8H N1G 90.6(5) . . . . ?
C1H C2H C3H C4H -60.8(5) . . . . ?
C2H N2H C7H O1H 168.6(4) . . . . ?
C2H N2H C7H N1H -11.0(5) . . . . ?
C2H C1H C6H C5H -61.7(5) . . . . ?
C2H C3H C4H C5H 53.8(6) . . . . ?
C3H C4H C5H C6H -53.0(6) . . . . ?
C4H C5H C6H C1H 53.5(6) . . . . ?
C6H C1H C2H N2H -163.7(4) . . . . ?
C6H C1H C2H C3H 69.3(5) . . . . ?
C7H N1H C1H C2H 31.3(4) . . . . ?
C7H N1H C1H C6H 153.2(4) . . . . ?
C7H N1H C8H N1G -129.0(4) . . . . ?
C7H N2H C2H C1H 29.6(4) . . . . ?
C7H N2H C2H C3H 149.8(4) . . . . ?
C8H N1G C1G C2G 176.4(3) . . . . ?
C8H N1G C1G C6G -62.6(5) . . . . ?
C8H N1G C7G O1G 21.0(7) . . . . ?
C8H N1G C7G N2G -159.0(4) . . . . ?
C8H N1H C1H C2H 176.0(4) . . . . ?
C8H N1H C1H C6H -62.2(6) . . . . ?
C8H N1H C7H O1H 22.0(7) . . . . ?
C8H N1H C7H N2H -158.4(4) . . . . ?
N1I C1I C2I N2I -36.3(4) . . . . ?
N1I C1I C2I C3I -164.2(3) . . . . ?
N1I C1I C6I C5I -176.4(4) . . . . ?
N2I C2I C3I C4I -177.3(4) . . . . ?
N2I C8I N2P C2P -50.6(6) . . . . ?
N2I C8I N2P C7P 98.5(5) . . . . ?
C1I N1I C7I O1I 167.2(5) . . . . ?
C1I N1I C7I N2I -12.8(5) . . . . ?
C1I N1I C8J N1J 81.8(5) . . . . ?
C1I C2I C3I C4I -61.4(5) . . . . ?
C2I N2I C7I O1I 167.3(5) . . . . ?
C2I N2I C7I N1I -12.7(5) . . . . ?
C2I N2I C8I N2P -50.8(6) . . . . ?
C2I C1I C6I C5I -60.3(5) . . . . ?
C2I C3I C4I C5I 55.9(5) . . . . ?
C3I C4I C5I C6I -54.9(6) . . . . ?
C4I C5I C6I C1I 54.1(5) . . . . ?
C6I C1I C2I N2I -164.2(3) . . . . ?
C6I C1I C2I C3I 67.9(5) . . . . ?
C7I N1I C1I C2I 31.4(4) . . . . ?
C7I N1I C1I C6I 152.9(4) . . . . ?
C7I N1I C8J N1J -128.5(5) . . . . ?
C7I N2I C2I C1I 31.3(4) . . . . ?
C7I N2I C2I C3I 152.2(4) . . . . ?
C7I N2I C8I N2P 97.6(5) . . . . ?
C8I N2I C2I C1I -176.8(4) . . . . ?
C8I N2I C2I C3I -55.9(6) . . . . ?
C8I N2I C7I O1I 14.6(7) . . . . ?
C8I N2I C7I N1I -165.4(4) . . . . ?
C8I N2P C2P C1P -176.8(4) . . . . ?
C8I N2P C2P C3P -56.7(6) . . . . ?
C8I N2P C7P O1P 15.0(7) . . . . ?
C8I N2P C7P N1P -165.7(4) . . . . ?
N1J C1J C2J N2J -35.6(4) . . . . ?
N1J C1J C2J C3J -164.2(4) . . . . ?
N1J C1J C6J C5J -175.8(4) . . . . ?
N2J C2J C3J C4J -178.1(4) . . . . ?
C1J N1J C7J O1J 168.2(5) . . . . ?
C1J N1J C7J N2J -10.8(5) . . . . ?
C1J N1J C8J N1I 85.7(6) . . . . ?
C1J C2J C3J C4J -61.7(5) . . . . ?
C2J N2J C7J O1J 166.8(5) . . . . ?
C2J N2J C7J N1J -14.2(5) . . . . ?
C2J N2J C8K N2K -52.1(7) . . . . ?
C2J C1J C6J C5J -60.4(5) . . . . ?
C2J C3J C4J C5J 54.2(6) . . . . ?
C3J C4J C5J C6J -51.9(7) . . . . ?
C4J C5J C6J C1J 52.3(6) . . . . ?
C6J C1J C2J N2J -162.7(4) . . . . ?
C6J C1J C2J C3J 68.7(5) . . . . ?
C7J N1J C1J C2J 29.6(5) . . . . ?
C7J N1J C1J C6J 150.3(4) . . . . ?
C7J N1J C8J N1I -128.1(5) . . . . ?
C7J N2J C2J C1J 31.8(5) . . . . ?
C7J N2J C2J C3J 152.7(5) . . . . ?
C7J N2J C8K N2K 94.2(6) . . . . ?
C8J N1I C1I C2I -175.5(4) . . . . ?
C8J N1I C1I C6I -54.0(6) . . . . ?
C8J N1I C7I O1I 13.7(7) . . . . ?
C8J N1I C7I N2I -166.3(4) . . . . ?
C8J N1J C1J C2J 179.4(4) . . . . ?
C8J N1J C1J C6J -59.9(6) . . . . ?
C8J N1J C7J O1J 18.1(7) . . . . ?
C8J N1J C7J N2J -160.9(4) . . . . ?
N1K C1K C2K N2K -34.7(5) . . . . ?
N1K C1K C2K C3K -162.3(4) . . . . ?
N1K C1K C6K C5K -176.9(5) . . . . ?
N2K C2K C3K C4K -178.0(4) . . . . ?
C1K N1K C7K O1K 166.7(5) . . . . ?
C1K N1K C7K N2K -12.1(6) . . . . ?
C1K N1K C8L N1L 93.9(6) . . . . ?
C1K C2K C3K C4K -62.7(6) . . . . ?
C2K N2K C7K O1K 169.0(5) . . . . ?
C2K N2K C7K N1K -12.2(6) . . . . ?
C2K N2K C8K N2J -51.9(7) . . . . ?
C2K C1K C6K C5K -59.8(6) . . . . ?
C2K C3K C4K C5K 54.7(7) . . . . ?
C3K C4K C5K C6K -51.0(7) . . . . ?
C4K C5K C6K C1K 51.1(7) . . . . ?
C6K C1K C2K N2K -163.3(4) . . . . ?
C6K C1K C2K C3K 69.2(6) . . . . ?
C7K N1K C1K C2K 29.9(5) . . . . ?
C7K N1K C1K C6K 151.9(5) . . . . ?
C7K N1K C8L N1L -123.5(5) . . . . ?
C7K N2K C2K C1K 29.8(5) . . . . ?
C7K N2K C2K C3K 149.5(5) . . . . ?
C7K N2K C8K N2J 97.4(6) . . . . ?
C8K N2J C2J C1J -178.7(4) . . . . ?
C8K N2J C2J C3J -57.8(7) . . . . ?
C8K N2J C7J O1J 15.8(7) . . . . ?
C8K N2J C7J N1J -165.2(4) . . . . ?
C8K N2K C2K C1K -177.7(5) . . . . ?
C8K N2K C2K C3K -58.1(7) . . . . ?
C8K N2K C7K O1K 15.4(8) . . . . ?
C8K N2K C7K N1K -165.9(4) . . . . ?
N1L C1L C2L N2L -36.4(5) . . . . ?
N1L C1L C2L C3L -162.6(4) . . . . ?
N1L C1L C6L C5L -179.7(5) . . . . ?
N2L C2L C3L C4L -174.2(5) . . . . ?
C1L N1L C7L O1L 164.8(5) . . . . ?
C1L N1L C7L N2L -13.2(6) . . . . ?
C1L N1L C8L N1K 92.4(6) . . . . ?
C1L C2L C3L C4L -59.7(6) . . . . ?
C2L N2L C7L O1L 170.0(5) . . . . ?
C2L N2L C7L N1L -12.0(6) . . . . ?
C2L N2L C8M N2M -58.6(6) . . . . ?
C2L C1L C6L C5L -62.3(6) . . . . ?
C2L C3L C4L C5L 53.3(7) . . . . ?
C3L C4L C5L C6L -53.4(8) . . . . ?
C4L C5L C6L C1L 54.5(7) . . . . ?
C6L C1L C2L N2L -164.8(4) . . . . ?
C6L C1L C2L C3L 68.9(6) . . . . ?
C7L N1L C1L C2L 31.6(5) . . . . ?
C7L N1L C1L C6L 154.2(5) . . . . ?
C7L N1L C8L N1K -127.2(5) . . . . ?
C7L N2L C2L C1L 30.8(5) . . . . ?
C7L N2L C2L C3L 150.3(5) . . . . ?
C7L N2L C8M N2M 88.3(5) . . . . ?
C8L N1K C1K C2K 176.4(4) . . . . ?
C8L N1K C1K C6K -61.6(7) . . . . ?
C8L N1K C7K O1K 19.9(8) . . . . ?
C8L N1K C7K N2K -158.9(5) . . . . ?
C8L N1L C1L C2L 176.3(4) . . . . ?
C8L N1L C1L C6L -61.1(7) . . . . ?
C8L N1L C7L O1L 19.7(8) . . . . ?
C8L N1L C7L N2L -158.3(5) . . . . ?
N1M C1M C2M N2M -35.3(4) . . . . ?
N1M C1M C2M C3M -162.6(4) . . . . ?
N1M C1M C6M C5M -177.3(5) . . . . ?
N2M C2M C3M C4M -177.6(5) . . . . ?
C1M N1M C7M O1M 166.1(5) . . . . ?
C1M N1M C7M N2M -13.1(5) . . . . ?
C1M N1M C8N N1N 88.4(5) . . . . ?
C1M C2M C3M C4M -62.3(6) . . . . ?
C2M N2M C7M O1M 169.3(5) . . . . ?
C2M N2M C7M N1M -11.6(5) . . . . ?
C2M N2M C8M N2L -56.7(7) . . . . ?
C2M C1M C6M C5M -61.3(6) . . . . ?
C2M C3M C4M C5M 54.2(8) . . . . ?
C3M C4M C5M C6M -52.4(10) . . . . ?
C4M C5M C6M C1M 52.6(8) . . . . ?
C6M C1M C2M N2M -162.3(4) . . . . ?
C6M C1M C2M C3M 70.4(5) . . . . ?
C7M N1M C1M C2M 30.9(5) . . . . ?
C7M N1M C1M C6M 152.0(4) . . . . ?
C7M N1M C8N N1N -129.3(4) . . . . ?
C7M N2M C2M C1M 29.8(5) . . . . ?
C7M N2M C2M C3M 149.9(5) . . . . ?
C7M N2M C8M N2L 91.7(5) . . . . ?
C8M N2L C2L C1L -178.9(4) . . . . ?
C8M N2L C2L C3L -59.4(7) . . . . ?
C8M N2L C7L O1L 18.6(8) . . . . ?
C8M N2L C7L N1L -163.4(4) . . . . ?
C8M N2M C2M C1M -178.8(4) . . . . ?
C8M N2M C2M C3M -58.8(7) . . . . ?
C8M N2M C7M O1M 16.3(7) . . . . ?
C8M N2M C7M N1M -164.5(4) . . . . ?
N1N C1N C2N N2N -36.3(4) . . . . ?
N1N C1N C2N C3N -164.4(3) . . . . ?
N1N C1N C6N C5N -176.2(4) . . . . ?
N2N C2N C3N C4N -178.0(4) . . . . ?
C1N N1N C7N O1N 167.8(4) . . . . ?
C1N N1N C7N N2N -12.3(5) . . . . ?
C1N N1N C8N N1M 85.1(5) . . . . ?
C1N C2N C3N C4N -62.5(5) . . . . ?
C2N N2N C7N O1N 166.9(4) . . . . ?
C2N N2N C7N N1N -13.0(5) . . . . ?
C2N N2N C8O N2O -49.8(6) . . . . ?
C2N C1N C6N C5N -60.2(5) . . . . ?
C2N C3N C4N C5N 56.8(5) . . . . ?
C3N C4N C5N C6N -54.4(6) . . . . ?
C4N C5N C6N C1N 52.8(5) . . . . ?
C6N C1N C2N N2N -163.1(3) . . . . ?
C6N C1N C2N C3N 68.8(5) . . . . ?
C7N N1N C1N C2N 30.9(4) . . . . ?
C7N N1N C1N C6N 152.6(4) . . . . ?
C7N N1N C8N N1M -132.2(4) . . . . ?
C7N N2N C2N C1N 31.3(4) . . . . ?
C7N N2N C2N C3N 151.2(4) . . . . ?
C7N N2N C8O N2O 97.3(5) . . . . ?
C8N N1M C1M C2M 177.2(4) . . . . ?
C8N N1M C1M C6M -61.7(6) . . . . ?
C8N N1M C7M O1M 19.5(7) . . . . ?
C8N N1M C7M N2M -159.7(4) . . . . ?
C8N N1N C1N C2N 178.1(4) . . . . ?
C8N N1N C1N C6N -60.3(6) . . . . ?
C8N N1N C7N O1N 20.9(7) . . . . ?
C8N N1N C7N N2N -159.2(4) . . . . ?
N1O C1O C2O N2O -35.8(4) . . . . ?
N1O C1O C2O C3O -163.4(4) . . . . ?
N1O C1O C6O C5O -177.2(4) . . . . ?
N2O C2O C3O C4O -177.1(4) . . . . ?
C1O N1O C7O O1O 167.5(5) . . . . ?
C1O N1O C7O N2O -12.7(5) . . . . ?
C1O N1O C8P N1P 89.0(5) . . . . ?
C1O C2O C3O C4O -61.5(5) . . . . ?
C2O N2O C7O O1O 167.4(5) . . . . ?
C2O N2O C7O N1O -12.4(5) . . . . ?
C2O N2O C8O N2N -50.8(6) . . . . ?
C2O C1O C6O C5O -61.2(5) . . . . ?
C2O C3O C4O C5O 54.4(6) . . . . ?
C3O C4O C5O C6O -52.8(7) . . . . ?
C4O C5O C6O C1O 53.6(6) . . . . ?
C6O C1O C2O N2O -163.5(4) . . . . ?
C6O C1O C2O C3O 68.9(5) . . . . ?
C7O N1O C1O C2O 30.9(5) . . . . ?
C7O N1O C1O C6O 152.1(4) . . . . ?
C7O N1O C8P N1P -126.9(5) . . . . ?
C7O N2O C2O C1O 30.7(5) . . . . ?
C7O N2O C2O C3O 151.0(4) . . . . ?
C7O N2O C8O N2N 94.9(5) . . . . ?
C8O N2N C2N C1N -178.2(4) . . . . ?
C8O N2N C2N C3N -58.3(6) . . . . ?
C8O N2N C7N O1N 14.9(7) . . . . ?
C8O N2N C7N N1N -165.0(4) . . . . ?
C8O N2O C2O C1O 179.8(4) . . . . ?
C8O N2O C2O C3O -59.9(6) . . . . ?
C8O N2O C7O O1O 17.2(7) . . . . ?
C8O N2O C7O N1O -162.6(4) . . . . ?
N2P C2P C1P N1P -36.1(4) . . . . ?
N2P C2P C1P C6P -163.9(4) . . . . ?
N2P C2P C3P C4P -175.7(4) . . . . ?
N1P C1P C6P C5P -177.9(4) . . . . ?
C2P N2P C7P O1P 168.5(4) . . . . ?
C2P N2P C7P N1P -12.2(5) . . . . ?
C2P C1P C6P C5P -61.2(5) . . . . ?
C1P N1P C7P O1P 166.4(4) . . . . ?
C1P N1P C7P N2P -12.9(5) . . . . ?
C1P N1P C8P N1O 90.0(5) . . . . ?
C1P C2P C3P C4P -60.3(5) . . . . ?
C1P C6P C5P C4P 52.8(6) . . . . ?
C6P C5P C4P C3P -52.5(7) . . . . ?
C5P C4P C3P C2P 53.6(6) . . . . ?
C3P C2P C1P N1P -163.4(4) . . . . ?
C3P C2P C1P C6P 68.8(5) . . . . ?
C7P N2P C2P C1P 30.9(5) . . . . ?
C7P N2P C2P C3P 151.1(4) . . . . ?
C7P N1P C1P C2P 31.4(5) . . . . ?
C7P N1P C1P C6P 153.5(4) . . . . ?
C7P N1P C8P N1O -126.7(5) . . . . ?
C8P N1O C1O C2O 178.9(4) . . . . ?
C8P N1O C1O C6O -60.0(6) . . . . ?
C8P N1O C7O O1O 19.3(8) . . . . ?
C8P N1O C7O N2O -160.9(4) . . . . ?
C8P N1P C1P C2P 178.8(4) . . . . ?
C8P N1P C1P C6P -59.0(6) . . . . ?
C8P N1P C7P O1P 18.9(7) . . . . ?
C8P N1P C7P N2P -160.5(4) . . . . ?
P1T C1T C2T C3T 175.2(3) . . . . ?
P1T C5T C6T C7T -168.5(3) . . . . ?
P1T C9T C10T C11T 180.0(3) . . . . ?
P1T C13T C14T C15T 172.4(3) . . . . ?
C1T P1T C5T C6T 71.0(4) . . . . ?
C1T P1T C9T C10T 73.5(4) . . . . ?
C1T P1T C13T C14T -179.1(3) . . . . ?
C1T C2T C3T C4T -164.5(4) . . . . ?
C5T P1T C1T C2T 66.2(4) . . . . ?
C5T P1T C9T C10T -167.5(3) . . . . ?
C5T P1T C13T C14T 60.9(4) . . . . ?
C5T C6T C7T C8T 71.2(6) . . . . ?
C9T P1T C1T C2T -174.9(3) . . . . ?
C9T P1T C5T C6T -49.0(4) . . . . ?
C9T P1T C13T C14T -58.5(4) . . . . ?
C9T C10T C11T C12T 178.0(4) . . . . ?
C13T P1T C1T C2T -55.3(4) . . . . ?
C13T P1T C5T C6T -168.4(3) . . . . ?
C13T P1T C9T C10T -46.6(4) . . . . ?
C13T C14T C15T C16T 176.4(4) . . . . ?
P1X C1X C2X C3X 179.2(4) . . . . ?
P1X C5X C6X C7X -169.6(3) . . . . ?
P1X C9X C10X C11X 179.7(5) . . . . ?
P1X C13X C14X C15X -170.5(3) . . . . ?
C1X P1X C5X C6X -175.9(3) . . . . ?
C1X P1X C9X C10X 60.9(4) . . . . ?
C1X P1X C13X C14X 56.1(4) . . . . ?
C1X C2X C3X C4X 177.4(5) . . . . ?
C5X P1X C1X C2X -67.4(4) . . . . ?
C5X P1X C9X C10X -59.4(4) . . . . ?
C5X P1X C13X C14X 175.4(3) . . . . ?
C5X C6X C7X C8X -173.4(4) . . . . ?
C9X P1X C1X C2X 171.8(3) . . . . ?
C9X P1X C5X C6X -54.5(4) . . . . ?
C9X P1X C13X C14X -64.0(4) . . . . ?
C9X C10X C11X C12X 178.0(7) . . . . ?
C13X P1X C1X C2X 53.3(4) . . . . ?
C13X P1X C5X C6X 65.1(4) . . . . ?
C13X P1X C9X C10X 179.4(4) . . . . ?
C13X C14X C15X C16X -174.2(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
1 1 1 0.0822 0.9995 1.0003 0.9996 -0.1257 0.0267 -0.0062
-1 -1 -1 0.0706 -0.9995 -1.0003 -0.9996 0.1257 -0.0267 0.0062
0 1 -1 0.0456 -0.0012 0.9997 -0.9996 0.0131 0.0667 0.0781
0 -1 1 0.0600 0.0012 -0.9997 0.9996 -0.0131 -0.0667 -0.0781
1 0 -2 0.0639 1.0002 -0.0002 -1.9993 0.0277 -0.0297 0.1621
-1 0 2 0.0754 -1.0002 0.0002 1.9993 -0.0277 0.0297 -0.1621
-2 0 1 0.0773 -2.0007 -0.0002 0.9998 0.0695 0.0671 -0.1394
1 0 0 0.0740 1.0004 0.0002 -0.0001 -0.0556 -0.0348 0.0389
1 0 1 0.0638 1.0006 0.0004 0.9995 -0.0972 -0.0374 -0.0227
1 -1 1 0.0592 1.0016 -0.9995 0.9995 -0.0686 -0.1015 -0.0392
1 -1 -1 0.0626 1.0014 -0.9999 -0.9998 0.0146 -0.0964 0.0839
1 -2 1 0.0684 1.0027 -1.9993 0.9994 -0.0401 -0.1656 -0.0558
0 1 0 0.0756 -0.0011 0.9999 0.0001 -0.0285 0.0641 0.0165
-4 11 -8 0.0427 -4.0145 10.9960 -7.9959 0.2413 0.8649 0.5190
-2 -1 1 0.0759 -1.9997 -1.0000 0.9997 0.0981 0.0030 -0.1559
0 -1 0 0.0742 0.0011 -0.9999 -0.0001 0.0285 -0.0641 -0.0165

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7944(6)
2 0.2056(6)


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

data_all-R_cycHC8_TBABF4
_database_code_depnum_ccdc_archive 'CCDC 1514738'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6SC05058A 2016
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

_audit_creation_date             2016-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H96 N16 O8, C16 H36 N, 2(C H4 O), 1(B F4)'
_chemical_formula_sum            'C82 H140 B F4 N17 O10'
_chemical_formula_weight         1610.91
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H132 O8 N17 B F4'
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.03081(12)
_cell_length_b                   20.92663(13)
_cell_length_c                   20.97159(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8790.81(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47346
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.0100
_cell_measurement_theta_min      3.6710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.5093
_exptl_crystal_size_mid          0.1537
_exptl_crystal_size_min          0.1251
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         74.270
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   29.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   31.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega  -39.00   -4.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   19.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega -126.00  -76.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  171.0000  -75.9758 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -84.00  -45.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  125.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega  -77.00   36.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   19.0000   30.0000 113

#__ type_ start__ end____ width___ exp.time_
  7 omega    7.00   70.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013  -99.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
  8 omega   64.00  120.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  9 omega   95.00  122.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   50.00  108.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   61.00  107.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -77.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   98.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -45.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
 13 omega   95.00  161.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  125.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
 14 omega  130.00  156.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   45.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   78.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   75.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 17 omega   27.00   92.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
 18 omega   79.00  176.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   30.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 19 omega   54.00   90.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 20 omega   31.00   87.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 21 omega   50.00   90.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 22 omega   31.00   86.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 23 omega   97.00  178.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   30.0000  -60.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0012134000
_diffrn_orient_matrix_UB_12      -0.0172777000
_diffrn_orient_matrix_UB_13      0.0713908000
_diffrn_orient_matrix_UB_21      -0.0460092000
_diffrn_orient_matrix_UB_22      0.0572080000
_diffrn_orient_matrix_UB_23      0.0144555000
_diffrn_orient_matrix_UB_31      -0.0616440000
_diffrn_orient_matrix_UB_32      -0.0429797000
_diffrn_orient_matrix_UB_33      -0.0094201000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                17291
_reflns_number_total             17694
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
Mercury CSD 3.3 (Macrae, C. F., et al. (2006). J. Appl. Cryst. 39, 453-457)
POV-Ray 3.7 (Persistence of Vision Pty. Ltd. (2004)) 
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 7595 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         17694
_refine_ls_number_restraints     2641
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1091P)²+2.1808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 B1A-F1A = B1A-F2A = B1A-F3A = B1A-F4A
 1.3644 with sigma of 0.01
 F1A-F2A = F1A-F3A = F1A-F4A = F2A-F3A = F2A-F4A = F3A-F4A
 2.228065 with sigma of 0.02
 B1B-F1B = B1B-F2B = B1B-F3B = B1B-F4B
 1.3644 with sigma of 0.01
 F1B-F2B = F1B-F3B = F1B-F4B = F2B-F3B = F2B-F4B = F3B-F4B
 2.228065 with sigma of 0.02
 B1C-F1C = B1C-F2C = B1C-F3C = B1C-F4C
 1.3644 with sigma of 0.01
 F1C-F2C = F1C-F3C = F1C-F4C = F2C-F3C = F2C-F4C = F3C-F4C
 2.228065 with sigma of 0.02
 B1D-F1D = B1D-F2D = B1D-F3D = B1D-F4D
 1.3644 with sigma of 0.01
 F1D-F2D = F1D-F3D = F1D-F4D = F2D-F3D = F2D-F4D = F3D-F4D
 2.228065 with sigma of 0.02
 O2SA-C2SA \\sim O2SB-C2SB \\sim O1S-C1S
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1B \\sim F2B \\sim F3B \\sim F4B \\sim B1B \\sim F1D \\sim F2D \\sim F3D \\sim
F4D \\sim B1D \\sim F1C \\sim F2C \\sim F3C \\sim F4C \\sim B1C \\sim F1A \\sim
F2A \\sim F3A \\sim F4A \\sim B1A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.02
O2SB \\sim C2SB \\sim O2SA \\sim C2SA: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
O1S \\sim C1S: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2SA) \\sim Ueq, Uanis(C2SA) \\sim Ueq, Uanis(O2SB) \\sim Ueq,
Uanis(C2SB) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A, C1B, C2B, C3B, C4B, C5B, C6B, C7B,
 C8B, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, C1D, C2D, C3D, C4D, C5D, C6D, C7D,
  C8D, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8E, C1F, C2F, C3F, C4F, C5F, C6F,
 C7F, C8F, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G, C1H, C2H, C3H, C4H, C5H, C6H,
  C7H, C8H, C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T, C9T, C10T, C11T, C12T, C13T,
  C14T, C15T, C16T, C1S, C2SB, C2SA, N2A, N1A, N1B, N2B, N1C, N2C, N1D, N2D,
 N1E, N2E, N1F, N2F, N1G, N2G, N1H, N2H, N1T, O1A, O1B, O1C, O1D, O1E, O1F, O1G,
  O1H, O1S, O2SB, O2SA, F1B, F2B, F3B, F4B, F1D, F2D, F3D, F4D, F1C, F2C, F3C,
 F4C, F1A, F2A, F3A, F4A, B1B, B1D, B1C, B1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1B, N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B}
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1C, N1C, N2C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1D, N1D, N2D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D}
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1E, N1E, N2E, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8E}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1F, N1F, N2F, C1F, C2F, C3F, C4F, C5F, C6F, C7F, C8F}
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1G, N1G, N2G, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1H, N1H, N2H, C1H, C2H, C3H, C4H, C5H, C6H, C7H, C8H}
{N1T, C5T, C6T, C7T, C8T} sigma for 1-2: 0.01, 1-3: 0.04
{N1T, C9T, C10T, C11T, C12T} sigma for 1-2: 0.01, 1-3: 0.04
{N1T, C13T, C14T, C15T, C16T} sigma for 1-2: 0.01, 1-3: 0.04
as
{N1T, C1T, C2T, C3T, C4T}
6. Others
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)+Sof(F4A)+Sof(B1A)]+1*[Sof(F1B)+Sof(F2B)+
 Sof(F3B)+Sof(F4B)+Sof(B1B)]+1*[Sof(F1C)+Sof(F2C)+Sof(F3C)+Sof(F4C)+Sof(B1C)]+1*
 [Sof(F1D)+Sof(F2D)+Sof(F3D)+Sof(F4D)+Sof(B1D)]=1 with esd of 0.001
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(B1A)=FVAR(2)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(B1B)=FVAR(3)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(B1C)=FVAR(4)
 Sof(F1D)=Sof(F2D)=Sof(F3D)=Sof(F4D)=Sof(B1D)=FVAR(5)
 Sof(O2SA)=Sof(H2SE)=Sof(C2SA)=Sof(H2SF)=Sof(H2SG)=Sof(H2SH)=1-FVAR(6)
 Sof(O2SB)=Sof(H2SB)=Sof(C2SB)=Sof(H2SA)=Sof(H2SC)=Sof(H2SD)=FVAR(6)
7.a Ternary CH refined with riding coordinates:
 C2A(H2A), C1A(H1A), C1B(H1B), C2B(H2B), C1C(H1C), C2C(H2C), C1D(H1D),
 C2D(H2D), C1E(H1E), C2E(H2E), C1F(H1F), C2F(H2F), C1G(H1G), C2G(H2G), C1H(H1H),
  C2H(H2H)
7.b Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C5A(H5AA,H5AB), C4A(H4AA,H4AB), C3A(H3AA,H3AB), C8A(H8AA,
 H8AB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB),
 C8B(H8BA,H8BB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB),
  C8C(H8CA,H8CB), C3D(H3DA,H3DB), C4D(H4DA,H4DB), C5D(H5DA,H5DB), C6D(H6DA,
 H6DB), C8D(H8DA,H8DB), C3E(H3EA,H3EB), C4E(H4EA,H4EB), C5E(H5EA,H5EB),
 C6E(H6EA,H6EB), C8E(H8EA,H8EB), C3F(H3FA,H3FB), C4F(H4FA,H4FB), C5F(H5FA,H5FB),
  C6F(H6FA,H6FB), C8F(H8FA,H8FB), C3G(H3GA,H3GB), C4G(H4GA,H4GB), C5G(H5GA,
 H5GB), C6G(H6GA,H6GB), C8G(H8GA,H8GB), C3H(H3HA,H3HB), C4H(H4HA,H4HB),
 C5H(H5HA,H5HB), C6H(H6HA,H6HB), C8H(H8HA,H8HB), C1T(H1TA,H1TB), C2T(H2TA,H2TB),
  C3T(H3TA,H3TB), C5T(H5TA,H5TB), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C9T(H9TA,
 H9TB), C10T(H10A,H10B), C11T(H11A,H11B), C13T(H13A,H13B), C14T(H14A,H14B),
 C15T(H15A,H15B)
7.c Idealised Me refined as rotating group:
 C4T(H4TA,H4TB,H4TC), C8T(H8TA,H8TB,H8TC), C12T(H12A,H12B,H12C), C16T(H16A,
 H16B,H16C), C1S(H1SA,H1SB,H1SC), C2SB(H2SA,H2SC,H2SD), C2SA(H2SF,H2SG,H2SH)
7.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O2SB(H2SB), O2SA(H2SE)
;
_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
O1A O 0.74657(13) 0.28430(10) 0.66381(12) 0.0435(5) Uani 1 1 d D U . . .
N2A N 0.67619(14) 0.33224(11) 0.58985(12) 0.0358(5) Uani 1 1 d D U . . .
N1A N 0.78498(14) 0.35589(12) 0.58763(13) 0.0375(5) Uani 1 1 d D U . . .
C2A C 0.68423(15) 0.38768(13) 0.54759(13) 0.0339(6) Uani 1 1 d D U . . .
H2A H 0.6798 0.4273 0.5738 0.041 Uiso 1 1 calc R . . . .
C1A C 0.75667(17) 0.38052(14) 0.52852(14) 0.0386(6) Uani 1 1 d D U . . .
H1A H 0.7598 0.3463 0.4953 0.046 Uiso 1 1 calc R . . . .
C6A C 0.78295(18) 0.44228(16) 0.50007(16) 0.0438(7) Uani 1 1 d D U . . .
H6AA H 0.8305 0.4377 0.4882 0.053 Uiso 1 1 calc R . . . .
H6AB H 0.7788 0.4777 0.5311 0.053 Uiso 1 1 calc R . . . .
C5A C 0.7401(2) 0.45559(17) 0.44059(15) 0.0474(8) Uani 1 1 d D U . . .
H5AA H 0.7528 0.4976 0.4226 0.057 Uiso 1 1 calc R . . . .
H5AB H 0.7497 0.4227 0.4080 0.057 Uiso 1 1 calc R . . . .
C4A C 0.6654(2) 0.45564(17) 0.45460(15) 0.0461(7) Uani 1 1 d D U . . .
H4AA H 0.6408 0.4605 0.4139 0.055 Uiso 1 1 calc R . . . .
H4AB H 0.6548 0.4931 0.4816 0.055 Uiso 1 1 calc R . . . .
C3A C 0.64065(18) 0.39495(16) 0.48841(15) 0.0435(7) Uani 1 1 d D U . . .
H3AA H 0.5931 0.3994 0.5005 0.052 Uiso 1 1 calc R . . . .
H3AB H 0.6454 0.3573 0.4602 0.052 Uiso 1 1 calc R . . . .
C7A C 0.73711(16) 0.32020(13) 0.61852(15) 0.0361(6) Uani 1 1 d D U . . .
C8A C 0.85491(17) 0.34013(15) 0.59237(18) 0.0428(7) Uani 1 1 d D U . . .
H8AA H 0.8715 0.3259 0.5502 0.051 Uiso 1 1 calc R . . . .
H8AB H 0.8608 0.3044 0.6228 0.051 Uiso 1 1 calc R . . . .
O1B O 0.95799(13) 0.40641(11) 0.52210(12) 0.0490(6) Uani 1 1 d D U . . .
N1B N 0.89359(14) 0.39488(12) 0.61371(14) 0.0402(6) Uani 1 1 d D U . . .
N2B N 0.98523(13) 0.45504(13) 0.61879(15) 0.0420(6) Uani 1 1 d D U . . .
C1B C 0.90538(16) 0.40725(14) 0.68108(16) 0.0402(6) Uani 1 1 d D U . . .
H1B H 0.9337 0.3720 0.6985 0.048 Uiso 1 1 calc R . . . .
C2B C 0.94753(15) 0.46757(15) 0.67710(15) 0.0387(6) Uani 1 1 d D U . . .
H2B H 0.9172 0.5048 0.6694 0.046 Uiso 1 1 calc R . . . .
C3B C 0.98336(19) 0.4778(2) 0.73996(18) 0.0524(8) Uani 1 1 d D U . . .
H3BA H 1.0124 0.5160 0.7377 0.063 Uiso 1 1 calc R . . . .
H3BB H 1.0112 0.4402 0.7507 0.063 Uiso 1 1 calc R . . . .
C4B C 0.9281(2) 0.4872(2) 0.79025(18) 0.0582(10) Uani 1 1 d D U . . .
H4BA H 0.9490 0.4915 0.8328 0.070 Uiso 1 1 calc R . . . .
H4BB H 0.9041 0.5275 0.7810 0.070 Uiso 1 1 calc R . . . .
C5B C 0.8777(2) 0.4323(2) 0.79202(18) 0.0542(9) Uani 1 1 d D U . . .
H5BA H 0.8415 0.4432 0.8222 0.065 Uiso 1 1 calc R . . . .
H5BB H 0.9003 0.3934 0.8081 0.065 Uiso 1 1 calc R . . . .
C6B C 0.84705(17) 0.41792(17) 0.72626(16) 0.0443(7) Uani 1 1 d D U . . .
H6BA H 0.8186 0.3793 0.7284 0.053 Uiso 1 1 calc R . . . .
H6BB H 0.8194 0.4543 0.7117 0.053 Uiso 1 1 calc R . . . .
C7B C 0.94635(16) 0.41740(14) 0.57850(16) 0.0402(6) Uani 1 1 d D U . . .
C8B C 1.03453(16) 0.49832(16) 0.59188(19) 0.0450(7) Uani 1 1 d D U . . .
H8BA H 1.0751 0.4969 0.6189 0.054 Uiso 1 1 calc R . . . .
H8BB H 1.0471 0.4825 0.5490 0.054 Uiso 1 1 calc R . . . .
O1C O 1.07032(11) 0.60123(12) 0.67554(13) 0.0479(6) Uani 1 1 d D U . . .
N1C N 0.99061(12) 0.66156(12) 0.62366(12) 0.0342(5) Uani 1 1 d D U . . .
N2C N 1.01361(13) 0.56411(12) 0.58606(13) 0.0386(5) Uani 1 1 d D U . . .
C1C C 0.95896(14) 0.65693(14) 0.56083(13) 0.0335(6) Uani 1 1 d D U . . .
H1C H 0.9913 0.6722 0.5279 0.040 Uiso 1 1 calc R . . . .
C2C C 0.95183(15) 0.58502(14) 0.55472(14) 0.0349(6) Uani 1 1 d D U . . .
H2C H 0.9131 0.5711 0.5815 0.042 Uiso 1 1 calc R . . . .
C3C C 0.9373(2) 0.56740(16) 0.48564(15) 0.0457(7) Uani 1 1 d D U . . .
H3CA H 0.9337 0.5205 0.4807 0.055 Uiso 1 1 calc R . . . .
H3CB H 0.9731 0.5832 0.4572 0.055 Uiso 1 1 calc R . . . .
C4C C 0.8702(2) 0.60016(17) 0.46986(16) 0.0477(8) Uani 1 1 d D U . . .
H4CA H 0.8593 0.5923 0.4245 0.057 Uiso 1 1 calc R . . . .
H4CB H 0.8346 0.5804 0.4960 0.057 Uiso 1 1 calc R . . . .
C5C C 0.87054(19) 0.67196(16) 0.48180(15) 0.0443(7) Uani 1 1 d D U . . .
H5CA H 0.8251 0.6890 0.4743 0.053 Uiso 1 1 calc R . . . .
H5CB H 0.9010 0.6926 0.4509 0.053 Uiso 1 1 calc R . . . .
C6C C 0.89268(16) 0.68975(15) 0.54993(14) 0.0369(6) Uani 1 1 d D U . . .
H6CA H 0.8976 0.7366 0.5541 0.044 Uiso 1 1 calc R . . . .
H6CB H 0.8593 0.6749 0.5815 0.044 Uiso 1 1 calc R . . . .
C7C C 1.02922(14) 0.60818(15) 0.63273(15) 0.0374(6) Uani 1 1 d D U . . .
C8C C 1.00975(15) 0.72218(15) 0.65072(15) 0.0374(6) Uani 1 1 d D U . . .
H8CA H 1.0450 0.7153 0.6831 0.045 Uiso 1 1 calc R . . . .
H8CB H 1.0283 0.7499 0.6168 0.045 Uiso 1 1 calc R . . . .
O1D O 0.96195(13) 0.84835(11) 0.62297(13) 0.0493(6) Uani 1 1 d D U . . .
N1D N 0.95373(12) 0.75335(11) 0.67983(12) 0.0334(5) Uani 1 1 d D U . . .
N2D N 0.89968(14) 0.83923(12) 0.71591(13) 0.0394(5) Uani 1 1 d D U . . .
C1D C 0.93236(16) 0.73839(15) 0.74474(14) 0.0375(6) Uani 1 1 d D U . . .
H1D H 0.9684 0.7519 0.7748 0.045 Uiso 1 1 calc R . . . .
C2D C 0.87394(17) 0.78429(15) 0.75168(15) 0.0400(7) Uani 1 1 d D U . . .
H2D H 0.8345 0.7663 0.7286 0.048 Uiso 1 1 calc R . . . .
C3D C 0.8567(2) 0.7910(2) 0.82173(18) 0.0603(11) Uani 1 1 d D U . . .
H3DA H 0.8200 0.8221 0.8277 0.072 Uiso 1 1 calc R . . . .
H3DB H 0.8960 0.8057 0.8463 0.072 Uiso 1 1 calc R . . . .
C4D C 0.8349(3) 0.7240(2) 0.8438(2) 0.0675(13) Uani 1 1 d D U . . .
H4DA H 0.7936 0.7117 0.8210 0.081 Uiso 1 1 calc R . . . .
H4DB H 0.8247 0.7252 0.8899 0.081 Uiso 1 1 calc R . . . .
C5D C 0.8891(2) 0.6728(2) 0.83147(19) 0.0615(11) Uani 1 1 d D U . . .
H5DA H 0.9282 0.6817 0.8589 0.074 Uiso 1 1 calc R . . . .
H5DB H 0.8713 0.6303 0.8435 0.074 Uiso 1 1 calc R . . . .
C6D C 0.91190(18) 0.67081(16) 0.76115(16) 0.0448(7) Uani 1 1 d D U . . .
H6DA H 0.9500 0.6412 0.7559 0.054 Uiso 1 1 calc R . . . .
H6DB H 0.8750 0.6565 0.7332 0.054 Uiso 1 1 calc R . . . .
C7D C 0.94072(15) 0.81702(14) 0.66785(15) 0.0365(6) Uani 1 1 d D U . . .
C8D C 0.86434(17) 0.89889(14) 0.70784(17) 0.0407(7) Uani 1 1 d D U . . .
H8DA H 0.8910 0.9266 0.6793 0.049 Uiso 1 1 calc R . . . .
H8DB H 0.8619 0.9204 0.7498 0.049 Uiso 1 1 calc R . . . .
O1E O 0.74333(13) 0.90166(12) 0.77978(12) 0.0467(5) Uani 1 1 d D U . . .
N1E N 0.68991(13) 0.86596(12) 0.68893(14) 0.0400(6) Uani 1 1 d D U . . .
N2E N 0.79720(13) 0.89456(12) 0.68215(13) 0.0385(5) Uani 1 1 d D U . . .
C1E C 0.70576(18) 0.87066(15) 0.62113(16) 0.0435(7) Uani 1 1 d D U . . .
H1E H 0.6961 0.9153 0.6070 0.052 Uiso 1 1 calc R . . . .
C2E C 0.78084(17) 0.86193(15) 0.62233(15) 0.0400(7) Uani 1 1 d D U . . .
H2E H 0.7909 0.8154 0.6273 0.048 Uiso 1 1 calc R . . . .
C3E C 0.8107(2) 0.88488(19) 0.56030(17) 0.0533(9) Uani 1 1 d D U . . .
H3EA H 0.8598 0.8788 0.5604 0.064 Uiso 1 1 calc R . . . .
H3EB H 0.8010 0.9308 0.5538 0.064 Uiso 1 1 calc R . . . .
C4E C 0.7785(3) 0.8447(2) 0.50743(19) 0.0671(12) Uani 1 1 d D U . . .
H4EA H 0.7934 0.8613 0.4656 0.081 Uiso 1 1 calc R . . . .
H4EB H 0.7947 0.8002 0.5112 0.081 Uiso 1 1 calc R . . . .
C5E C 0.7021(3) 0.8441(2) 0.5086(2) 0.0684(12) Uani 1 1 d D U . . .
H5EA H 0.6856 0.8134 0.4763 0.082 Uiso 1 1 calc R . . . .
H5EB H 0.6854 0.8870 0.4968 0.082 Uiso 1 1 calc R . . . .
C6E C 0.6736(2) 0.82565(19) 0.57444(18) 0.0539(9) Uani 1 1 d D U . . .
H6EA H 0.6245 0.8306 0.5750 0.065 Uiso 1 1 calc R . . . .
H6EB H 0.6848 0.7808 0.5849 0.065 Uiso 1 1 calc R . . . .
C7E C 0.74340(16) 0.88821(13) 0.72348(16) 0.0384(6) Uani 1 1 d D U . . .
C8E C 0.62269(17) 0.87398(15) 0.7129(2) 0.0472(8) Uani 1 1 d D U . . .
H8EA H 0.6245 0.8942 0.7556 0.057 Uiso 1 1 calc R . . . .
H8EB H 0.5977 0.9029 0.6842 0.057 Uiso 1 1 calc R . . . .
O1F O 0.50483(12) 0.83805(11) 0.64432(14) 0.0500(6) Uani 1 1 d D U . . .
N1F N 0.58783(13) 0.81402(13) 0.71763(14) 0.0413(6) Uani 1 1 d D U . . .
N2F N 0.49504(13) 0.75549(13) 0.71761(14) 0.0399(6) Uani 1 1 d D U . . .
C1F C 0.58864(16) 0.77683(15) 0.77670(16) 0.0417(7) Uani 1 1 d D U . . .
H1F H 0.5665 0.8027 0.8108 0.050 Uiso 1 1 calc R . . . .
C2F C 0.54231(15) 0.72230(16) 0.75890(14) 0.0386(6) Uani 1 1 d D U . . .
H2F H 0.5679 0.6909 0.7325 0.046 Uiso 1 1 calc R . . . .
C3F C 0.51876(19) 0.6889(2) 0.81902(17) 0.0516(8) Uani 1 1 d D U . . .
H3FA H 0.4876 0.6537 0.8084 0.062 Uiso 1 1 calc R . . . .
H3FB H 0.4957 0.7193 0.8476 0.062 Uiso 1 1 calc R . . . .
C4F C 0.5821(2) 0.6625(2) 0.85103(17) 0.0544(9) Uani 1 1 d D U . . .
H4FA H 0.5697 0.6429 0.8923 0.065 Uiso 1 1 calc R . . . .
H4FB H 0.6011 0.6284 0.8237 0.065 Uiso 1 1 calc R . . . .
C5F C 0.6358(2) 0.71302(19) 0.86285(17) 0.0515(8) Uani 1 1 d D U . . .
H5FA H 0.6765 0.6917 0.8791 0.062 Uiso 1 1 calc R . . . .
H5FB H 0.6199 0.7428 0.8962 0.062 Uiso 1 1 calc R . . . .
C6F C 0.65372(17) 0.75146(17) 0.80293(17) 0.0443(7) Uani 1 1 d D U . . .
H6FA H 0.6841 0.7871 0.8138 0.053 Uiso 1 1 calc R . . . .
H6FB H 0.6760 0.7238 0.7711 0.053 Uiso 1 1 calc R . . . .
C7F C 0.52692(15) 0.80576(15) 0.68827(17) 0.0408(7) Uani 1 1 d D U . . .
C8F C 0.43887(15) 0.72480(16) 0.68649(17) 0.0408(6) Uani 1 1 d D U . . .
H8FA H 0.4048 0.7150 0.7192 0.049 Uiso 1 1 calc R . . . .
H8FB H 0.4188 0.7556 0.6562 0.049 Uiso 1 1 calc R . . . .
O1G O 0.41332(11) 0.59775(12) 0.72966(11) 0.0429(5) Uani 1 1 d D U . . .
N1G N 0.47778(12) 0.56254(12) 0.64535(12) 0.0335(5) Uani 1 1 d D U . . .
N2G N 0.45397(12) 0.66647(12) 0.65218(13) 0.0364(5) Uani 1 1 d D U . . .
C1G C 0.49825(14) 0.59127(13) 0.58484(13) 0.0331(6) Uani 1 1 d D U . . .
H1G H 0.4598 0.5894 0.5545 0.040 Uiso 1 1 calc R . . . .
C2G C 0.50826(14) 0.66000(14) 0.60540(14) 0.0338(6) Uani 1 1 d D U . . .
H2G H 0.5517 0.6629 0.6287 0.041 Uiso 1 1 calc R . . . .
C3G C 0.51196(17) 0.70322(15) 0.54723(16) 0.0408(7) Uani 1 1 d D U . . .
H3GA H 0.5168 0.7485 0.5602 0.049 Uiso 1 1 calc R . . . .
H3GB H 0.4712 0.6989 0.5209 0.049 Uiso 1 1 calc R . . . .
C4G C 0.57375(18) 0.68076(16) 0.51000(16) 0.0435(7) Uani 1 1 d D U . . .
H4GA H 0.5776 0.7062 0.4704 0.052 Uiso 1 1 calc R . . . .
H4GB H 0.6141 0.6889 0.5360 0.052 Uiso 1 1 calc R . . . .
C5G C 0.57124(18) 0.60978(15) 0.49265(15) 0.0426(7) Uani 1 1 d D U . . .
H5GA H 0.6137 0.5977 0.4717 0.051 Uiso 1 1 calc R . . . .
H5GB H 0.5347 0.6027 0.4616 0.051 Uiso 1 1 calc R . . . .
C6G C 0.55997(16) 0.56614(14) 0.55129(14) 0.0363(6) Uani 1 1 d D U . . .
H6GA H 0.5531 0.5213 0.5376 0.044 Uiso 1 1 calc R . . . .
H6GB H 0.5991 0.5678 0.5801 0.044 Uiso 1 1 calc R . . . .
C7G C 0.44528(13) 0.60793(15) 0.68110(14) 0.0353(6) Uani 1 1 d D U . . .
C8G C 0.46185(15) 0.49578(14) 0.65204(16) 0.0368(6) Uani 1 1 d D U . . .
H8GA H 0.4373 0.4811 0.6138 0.044 Uiso 1 1 calc R . . . .
H8GB H 0.4325 0.4898 0.6896 0.044 Uiso 1 1 calc R . . . .
O1H O 0.49864(12) 0.38690(12) 0.57826(12) 0.0472(5) Uani 1 1 d D U . . .
N1H N 0.52150(12) 0.45786(12) 0.65974(12) 0.0341(5) Uani 1 1 d D U . . .
N2H N 0.58179(13) 0.36895(12) 0.65421(13) 0.0363(5) Uani 1 1 d D U . . .
C1H C 0.55682(15) 0.45239(15) 0.72055(13) 0.0352(6) Uani 1 1 d D U . . .
H1H H 0.5284 0.4271 0.7506 0.042 Uiso 1 1 calc R . . . .
C2H C 0.61524(14) 0.41096(14) 0.69986(13) 0.0323(5) Uani 1 1 d D U . . .
H2H H 0.6476 0.4384 0.6760 0.039 Uiso 1 1 calc R . . . .
C3H C 0.65041(16) 0.38381(17) 0.75754(14) 0.0416(7) Uani 1 1 d D U . . .
H3HA H 0.6881 0.3562 0.7444 0.050 Uiso 1 1 calc R . . . .
H3HB H 0.6191 0.3582 0.7837 0.050 Uiso 1 1 calc R . . . .
C4H C 0.67597(17) 0.44164(19) 0.79545(15) 0.0465(8) Uani 1 1 d D U . . .
H4HA H 0.6978 0.4264 0.8350 0.056 Uiso 1 1 calc R . . . .
H4HB H 0.7100 0.4644 0.7698 0.056 Uiso 1 1 calc R . . . .
C5H C 0.62030(19) 0.4884(2) 0.81311(15) 0.0522(9) Uani 1 1 d D U . . .
H5HA H 0.6401 0.5258 0.8351 0.063 Uiso 1 1 calc R . . . .
H5HB H 0.5893 0.4673 0.8433 0.063 Uiso 1 1 calc R . . . .
C6H C 0.58073(16) 0.51161(17) 0.75469(14) 0.0406(7) Uani 1 1 d D U . . .
H6HA H 0.5423 0.5381 0.7682 0.049 Uiso 1 1 calc R . . . .
H6HB H 0.6096 0.5375 0.7264 0.049 Uiso 1 1 calc R . . . .
C7H C 0.53097(15) 0.40306(14) 0.62588(14) 0.0359(6) Uani 1 1 d D U . . .
C8H C 0.61446(17) 0.31634(14) 0.62171(17) 0.0405(6) Uani 1 1 d D U . . .
H8HA H 0.6236 0.2823 0.6533 0.049 Uiso 1 1 calc R . . . .
H8HB H 0.5831 0.2986 0.5898 0.049 Uiso 1 1 calc R . . . .
N1T N 0.23299(12) 0.60395(11) 0.76982(11) 0.0327(5) Uani 1 1 d D U . . .
C1T C 0.17223(16) 0.62061(15) 0.80910(16) 0.0404(6) Uani 1 1 d D U . . .
H1TA H 0.1358 0.6326 0.7796 0.048 Uiso 1 1 calc R . . . .
H1TB H 0.1829 0.6588 0.8351 0.048 Uiso 1 1 calc R . . . .
C2T C 0.14645(17) 0.56909(16) 0.85321(17) 0.0444(7) Uani 1 1 d D U . . .
H2TA H 0.1770 0.5649 0.8901 0.053 Uiso 1 1 calc R . . . .
H2TB H 0.1458 0.5277 0.8303 0.053 Uiso 1 1 calc R . . . .
C3T C 0.07609(17) 0.58449(18) 0.87711(17) 0.0462(7) Uani 1 1 d D U . . .
H3TA H 0.0755 0.6286 0.8941 0.055 Uiso 1 1 calc R . . . .
H3TB H 0.0446 0.5826 0.8408 0.055 Uiso 1 1 calc R . . . .
C4T C 0.0528(2) 0.5392(2) 0.92826(19) 0.0612(10) Uani 1 1 d D U . . .
H4TA H 0.0550 0.4953 0.9123 0.092 Uiso 1 1 calc GR . . . .
H4TB H 0.0067 0.5495 0.9400 0.092 Uiso 1 1 calc GR . . . .
H4TC H 0.0816 0.5435 0.9658 0.092 Uiso 1 1 calc GR . . . .
C5T C 0.21384(15) 0.55644(14) 0.71789(14) 0.0356(6) Uani 1 1 d D U . . .
H5TA H 0.2005 0.5160 0.7388 0.043 Uiso 1 1 calc R . . . .
H5TB H 0.1740 0.5733 0.6955 0.043 Uiso 1 1 calc R . . . .
C6T C 0.26673(15) 0.54110(15) 0.66809(14) 0.0371(6) Uani 1 1 d D U . . .
H6TA H 0.2868 0.5813 0.6522 0.045 Uiso 1 1 calc R . . . .
H6TB H 0.3026 0.5151 0.6877 0.045 Uiso 1 1 calc R . . . .
C7T C 0.23616(18) 0.50475(16) 0.61304(15) 0.0428(7) Uani 1 1 d D U . . .
H7TA H 0.2055 0.5334 0.5896 0.051 Uiso 1 1 calc R . . . .
H7TB H 0.2095 0.4687 0.6301 0.051 Uiso 1 1 calc R . . . .
C8T C 0.2879(2) 0.4789(2) 0.56714(18) 0.0528(8) Uani 1 1 d D U . . .
H8TA H 0.3167 0.5138 0.5527 0.079 Uiso 1 1 calc GR . . . .
H8TB H 0.2654 0.4596 0.5303 0.079 Uiso 1 1 calc GR . . . .
H8TC H 0.3150 0.4465 0.5887 0.079 Uiso 1 1 calc GR . . . .
C9T C 0.26207(15) 0.66421(14) 0.74141(16) 0.0383(6) Uani 1 1 d D U . . .
H9TA H 0.2736 0.6937 0.7766 0.046 Uiso 1 1 calc R . . . .
H9TB H 0.3041 0.6530 0.7192 0.046 Uiso 1 1 calc R . . . .
C10T C 0.21771(17) 0.69912(15) 0.69529(18) 0.0450(7) Uani 1 1 d D U . . .
H10A H 0.2014 0.6686 0.6627 0.054 Uiso 1 1 calc R . . . .
H10B H 0.1784 0.7159 0.7185 0.054 Uiso 1 1 calc R . . . .
C11T C 0.25208(19) 0.75288(18) 0.66283(18) 0.0504(8) Uani 1 1 d D U . . .
H11A H 0.2876 0.7351 0.6352 0.061 Uiso 1 1 calc R . . . .
H11B H 0.2741 0.7796 0.6956 0.061 Uiso 1 1 calc R . . . .
C12T C 0.2081(2) 0.79517(17) 0.6228(2) 0.0559(9) Uani 1 1 d D U . . .
H12A H 0.1889 0.7702 0.5878 0.084 Uiso 1 1 calc GR . . . .
H12B H 0.2346 0.8304 0.6053 0.084 Uiso 1 1 calc GR . . . .
H12C H 0.1721 0.8126 0.6493 0.084 Uiso 1 1 calc GR . . . .
C13T C 0.28693(16) 0.57174(15) 0.81083(15) 0.0386(6) Uani 1 1 d D U . . .
H13A H 0.2683 0.5316 0.8284 0.046 Uiso 1 1 calc R . . . .
H13B H 0.3249 0.5601 0.7829 0.046 Uiso 1 1 calc R . . . .
C14T C 0.31350(18) 0.6116(2) 0.86588(17) 0.0507(8) Uani 1 1 d D U . . .
H14A H 0.3421 0.6463 0.8488 0.061 Uiso 1 1 calc R . . . .
H14B H 0.2756 0.6316 0.8887 0.061 Uiso 1 1 calc R . . . .
C15T C 0.3532(3) 0.5720(3) 0.9119(2) 0.0777(15) Uani 1 1 d D U . . .
H15A H 0.3666 0.6004 0.9474 0.093 Uiso 1 1 calc R . . . .
H15B H 0.3226 0.5396 0.9299 0.093 Uiso 1 1 calc R . . . .
C16T C 0.4143(3) 0.5378(3) 0.8902(3) 0.0759(13) Uani 1 1 d D U . . .
H16A H 0.4046 0.5147 0.8506 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.4283 0.5073 0.9231 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.4501 0.5687 0.8826 0.114 Uiso 1 1 calc GR . . . .
O1S O 0.3093(2) 0.3170(3) 0.46318(19) 0.1084(17) Uani 1 1 d D U . . .
H1S H 0.3481 0.3082 0.4755 0.163 Uiso 1 1 calc GR . . . .
C1S C 0.2643(3) 0.3047(2) 0.5120(2) 0.0719(12) Uani 1 1 d D U . . .
H1SA H 0.2780 0.2662 0.5350 0.108 Uiso 1 1 calc GR . . . .
H1SB H 0.2197 0.2984 0.4940 0.108 Uiso 1 1 calc GR . . . .
H1SC H 0.2635 0.3411 0.5415 0.108 Uiso 1 1 calc GR . . . .
O2SB O 0.4389(2) 0.29951(17) 0.49991(18) 0.0429(11) Uani 0.601(6) 1 d D U P A 1
H2SB H 0.4546 0.3251 0.5269 0.064 Uiso 0.601(6) 1 calc GR . P A 1
C2SB C 0.4900(5) 0.2547(5) 0.4810(5) 0.092(2) Uani 0.601(6) 1 d D U P A 1
H2SA H 0.4797 0.2378 0.4386 0.137 Uiso 0.601(6) 1 calc GR . P A 1
H2SC H 0.4918 0.2195 0.5118 0.137 Uiso 0.601(6) 1 calc GR . P A 1
H2SD H 0.5334 0.2764 0.4800 0.137 Uiso 0.601(6) 1 calc GR . P A 1
O2SA O 0.5217(3) 0.1983(2) 0.5229(2) 0.0355(14) Uani 0.399(6) 1 d D U P A 2
H2SE H 0.4868 0.1842 0.5058 0.053 Uiso 0.399(6) 1 calc GR . P A 2
C2SA C 0.5708(5) 0.2061(4) 0.4769(5) 0.057(2) Uani 0.399(6) 1 d D U P A 2
H2SF H 0.5952 0.2459 0.4849 0.086 Uiso 0.399(6) 1 calc GR . P A 2
H2SG H 0.5500 0.2080 0.4346 0.086 Uiso 0.399(6) 1 calc GR . P A 2
H2SH H 0.6018 0.1700 0.4785 0.086 Uiso 0.399(6) 1 calc GR . P A 2
F1B F 0.7532(18) 0.6775(14) 0.664(2) 0.103(5) Uani 0.162(7) 1 d D U P B 2
F2B F 0.8036(13) 0.583(2) 0.663(2) 0.093(5) Uani 0.162(7) 1 d D U P B 2
F3B F 0.7371(15) 0.6084(17) 0.7432(12) 0.099(5) Uani 0.162(7) 1 d D U P B 2
F4B F 0.6915(12) 0.5892(17) 0.6492(14) 0.113(4) Uani 0.162(7) 1 d D U P B 2
B1B B 0.7457(11) 0.6151(14) 0.6792(13) 0.100(4) Uani 0.162(7) 1 d D U P B 2
F1D F 0.7123(15) 0.5422(11) 0.6331(13) 0.098(5) Uani 0.234(8) 1 d D U P C 4
F2D F 0.7371(10) 0.6477(10) 0.6141(12) 0.118(4) Uani 0.234(8) 1 d D U P C 4
F3D F 0.8117(9) 0.5804(14) 0.6549(13) 0.087(4) Uani 0.234(8) 1 d D U P C 4
F4D F 0.7223(11) 0.6113(12) 0.7128(11) 0.117(4) Uani 0.234(8) 1 d D U P C 4
B1D B 0.7442(10) 0.5956(10) 0.6522(11) 0.097(3) Uani 0.234(8) 1 d D U P C 4
F1C F 0.6910(10) 0.6364(10) 0.6647(12) 0.113(4) Uani 0.251(8) 1 d D U P D 3
F2C F 0.7991(10) 0.5938(14) 0.6424(12) 0.117(4) Uani 0.251(8) 1 d D U P D 3
F3C F 0.7515(10) 0.5870(11) 0.7340(8) 0.108(4) Uani 0.251(8) 1 d D U P D 3
F4C F 0.7113(13) 0.5348(9) 0.6466(10) 0.088(4) Uani 0.251(8) 1 d D U P D 3
B1C B 0.7379(9) 0.5902(10) 0.6699(10) 0.100(3) Uani 0.251(8) 1 d D U P D 3
F1A F 0.7667(6) 0.6815(7) 0.6634(9) 0.093(3) Uani 0.353(7) 1 d D U P E 1
F2A F 0.7320(5) 0.6186(7) 0.5814(5) 0.107(3) Uani 0.353(7) 1 d D U P E 1
F3A F 0.7692(9) 0.5790(8) 0.6671(9) 0.138(3) Uani 0.353(7) 1 d D U P E 1
F4A F 0.6688(4) 0.6283(6) 0.6712(6) 0.084(3) Uani 0.353(7) 1 d D U P E 1
B1A B 0.7312(6) 0.6294(8) 0.6470(7) 0.097(3) Uani 0.353(7) 1 d D U P E 1


_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
O1A C7A 1.226(4) . ?
N2A C2A 1.469(3) . ?
N2A C7A 1.383(4) . ?
N2A C8H 1.444(4) . ?
N1A C1A 1.457(4) . ?
N1A C7A 1.377(4) . ?
N1A C8A 1.443(4) . ?
C2A H2A 1.0000 . ?
C2A C1A 1.513(4) . ?
C2A C3A 1.525(4) . ?
C1A H1A 1.0000 . ?
C1A C6A 1.518(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C5A 1.540(5) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C4A 1.525(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.537(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A N1B 1.454(4) . ?
O1B C7B 1.227(4) . ?
N1B C1B 1.456(4) . ?
N1B C7B 1.373(4) . ?
N2B C2B 1.461(4) . ?
N2B C7B 1.393(4) . ?
N2B C8B 1.454(4) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.521(4) . ?
C1B C6B 1.521(5) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.516(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.542(6) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.529(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.540(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B N2C 1.444(4) . ?
O1C C7C 1.227(4) . ?
N1C C1C 1.466(4) . ?
N1C C7C 1.372(4) . ?
N1C C8C 1.442(4) . ?
N2C C2C 1.468(4) . ?
N2C C7C 1.381(4) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.517(4) . ?
C1C C6C 1.512(4) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.523(4) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.545(5) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.523(5) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.542(4) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C N1D 1.434(4) . ?
O1D C7D 1.223(4) . ?
N1D C1D 1.461(4) . ?
N1D C7D 1.381(4) . ?
N2D C2D 1.466(4) . ?
N2D C7D 1.381(4) . ?
N2D C8D 1.445(4) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.521(4) . ?
C1D C6D 1.512(5) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.516(4) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.540(6) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.547(5) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.544(5) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D N2E 1.452(4) . ?
O1E C7E 1.214(4) . ?
N1E C1E 1.460(4) . ?
N1E C7E 1.375(4) . ?
N1E C8E 1.447(4) . ?
N2E C2E 1.465(4) . ?
N2E C7E 1.389(4) . ?
C1E H1E 1.0000 . ?
C1E C2E 1.515(5) . ?
C1E C6E 1.504(5) . ?
C2E H2E 1.0000 . ?
C2E C3E 1.511(5) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.534(6) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.531(7) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C6E 1.542(6) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
C8E N1F 1.439(4) . ?
O1F C7F 1.225(4) . ?
N1F C1F 1.463(4) . ?
N1F C7F 1.378(4) . ?
N2F C2F 1.459(4) . ?
N2F C7F 1.376(4) . ?
N2F C8F 1.451(4) . ?
C1F H1F 1.0000 . ?
C1F C2F 1.517(4) . ?
C1F C6F 1.511(4) . ?
C2F H2F 1.0000 . ?
C2F C3F 1.517(5) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.539(5) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C4F C5F 1.528(5) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C6F 1.535(5) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C8F N2G 1.449(4) . ?
O1G C7G 1.222(4) . ?
N1G C1G 1.463(4) . ?
N1G C7G 1.374(4) . ?
N1G C8G 1.440(4) . ?
N2G C2G 1.471(4) . ?
N2G C7G 1.378(4) . ?
C1G H1G 1.0000 . ?
C1G C2G 1.515(4) . ?
C1G C6G 1.517(4) . ?
C2G H2G 1.0000 . ?
C2G C3G 1.520(4) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3G C4G 1.537(5) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C4G C5G 1.530(5) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C6G 1.548(4) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
C8G N1H 1.443(4) . ?
O1H C7H 1.237(4) . ?
N1H C1H 1.463(3) . ?
N1H C7H 1.362(4) . ?
N2H C2H 1.462(4) . ?
N2H C7H 1.378(4) . ?
N2H C8H 1.451(4) . ?
C1H H1H 1.0000 . ?
C1H C2H 1.520(4) . ?
C1H C6H 1.509(4) . ?
C2H H2H 1.0000 . ?
C2H C3H 1.511(4) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3H C4H 1.536(5) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C4H C5H 1.529(5) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C5H C6H 1.538(4) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
N1T C1T 1.511(4) . ?
N1T C5T 1.524(3) . ?
N1T C9T 1.512(4) . ?
N1T C13T 1.537(4) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.512(4) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.530(4) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.505(5) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.522(4) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.512(4) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.514(5) . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.503(4) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C10T C11T 1.484(5) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C11T C12T 1.504(5) . ?
C12T H12A 0.9800 . ?
C12T H12B 0.9800 . ?
C12T H12C 0.9800 . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C13T C14T 1.521(4) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C14T C15T 1.500(6) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C15T C16T 1.489(6) . ?
C16T H16A 0.9800 . ?
C16T H16B 0.9800 . ?
C16T H16C 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.388(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2SB H2SB 0.8400 . ?
O2SB C2SB 1.443(9) . ?
C2SB H2SA 0.9800 . ?
C2SB H2SC 0.9800 . ?
C2SB H2SD 0.9800 . ?
O2SA H2SE 0.8400 . ?
O2SA C2SA 1.389(8) . ?
C2SA H2SF 0.9800 . ?
C2SA H2SG 0.9800 . ?
C2SA H2SH 0.9800 . ?
F1B B1B 1.353(14) . ?
F2B B1B 1.377(14) . ?
F3B B1B 1.361(14) . ?
F4B B1B 1.367(14) . ?
F1D B1D 1.348(13) . ?
F2D B1D 1.359(13) . ?
F3D B1D 1.390(13) . ?
F4D B1D 1.384(14) . ?
F1C B1C 1.351(13) . ?
F2C B1C 1.358(13) . ?
F3C B1C 1.374(14) . ?
F4C B1C 1.366(14) . ?
F1A B1A 1.347(12) . ?
F2A B1A 1.393(13) . ?
F3A B1A 1.368(13) . ?
F4A B1A 1.348(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
C7A N2A C2A 108.0(2) . . ?
C7A N2A C8H 120.8(2) . . ?
C8H N2A C2A 123.7(3) . . ?
C7A N1A C1A 108.7(3) . . ?
C7A N1A C8A 121.3(3) . . ?
C8A N1A C1A 121.1(3) . . ?
N2A C2A H2A 108.3 . . ?
N2A C2A C1A 100.8(2) . . ?
N2A C2A C3A 120.5(3) . . ?
C1A C2A H2A 108.3 . . ?
C1A C2A C3A 110.1(2) . . ?
C3A C2A H2A 108.3 . . ?
N1A C1A C2A 100.6(2) . . ?
N1A C1A H1A 108.3 . . ?
N1A C1A C6A 120.0(3) . . ?
C2A C1A H1A 108.3 . . ?
C2A C1A C6A 110.6(3) . . ?
C6A C1A H1A 108.3 . . ?
C1A C6A H6AA 110.5 . . ?
C1A C6A H6AB 110.5 . . ?
C1A C6A C5A 106.2(3) . . ?
H6AA C6A H6AB 108.7 . . ?
C5A C6A H6AA 110.5 . . ?
C5A C6A H6AB 110.5 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C4A C5A C6A 113.0(3) . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C5A C4A H4AA 108.8 . . ?
C5A C4A H4AB 108.8 . . ?
C5A C4A C3A 113.9(3) . . ?
H4AA C4A H4AB 107.7 . . ?
C3A C4A H4AA 108.8 . . ?
C3A C4A H4AB 108.8 . . ?
C2A C3A C4A 105.9(3) . . ?
C2A C3A H3AA 110.6 . . ?
C2A C3A H3AB 110.6 . . ?
C4A C3A H3AA 110.6 . . ?
C4A C3A H3AB 110.6 . . ?
H3AA C3A H3AB 108.7 . . ?
O1A C7A N2A 125.8(3) . . ?
O1A C7A N1A 126.1(3) . . ?
N1A C7A N2A 108.1(2) . . ?
N1A C8A H8AA 109.4 . . ?
N1A C8A H8AB 109.4 . . ?
N1A C8A N1B 111.0(3) . . ?
H8AA C8A H8AB 108.0 . . ?
N1B C8A H8AA 109.4 . . ?
N1B C8A H8AB 109.4 . . ?
C8A N1B C1B 121.7(3) . . ?
C7B N1B C8A 121.0(3) . . ?
C7B N1B C1B 109.6(3) . . ?
C7B N2B C2B 108.7(2) . . ?
C7B N2B C8B 119.8(3) . . ?
C8B N2B C2B 124.3(3) . . ?
N1B C1B H1B 108.4 . . ?
N1B C1B C2B 100.6(2) . . ?
N1B C1B C6B 120.4(3) . . ?
C2B C1B H1B 108.4 . . ?
C6B C1B H1B 108.4 . . ?
C6B C1B C2B 109.8(3) . . ?
N2B C2B C1B 100.6(3) . . ?
N2B C2B H2B 108.5 . . ?
N2B C2B C3B 120.6(3) . . ?
C1B C2B H2B 108.5 . . ?
C3B C2B C1B 109.4(3) . . ?
C3B C2B H2B 108.5 . . ?
C2B C3B H3BA 110.6 . . ?
C2B C3B H3BB 110.6 . . ?
C2B C3B C4B 105.8(3) . . ?
H3BA C3B H3BB 108.7 . . ?
C4B C3B H3BA 110.6 . . ?
C4B C3B H3BB 110.6 . . ?
C3B C4B H4BA 108.9 . . ?
C3B C4B H4BB 108.9 . . ?
H4BA C4B H4BB 107.8 . . ?
C5B C4B C3B 113.2(3) . . ?
C5B C4B H4BA 108.9 . . ?
C5B C4B H4BB 108.9 . . ?
C4B C5B H5BA 109.0 . . ?
C4B C5B H5BB 109.0 . . ?
C4B C5B C6B 112.9(3) . . ?
H5BA C5B H5BB 107.8 . . ?
C6B C5B H5BA 109.0 . . ?
C6B C5B H5BB 109.0 . . ?
C1B C6B C5B 106.3(3) . . ?
C1B C6B H6BA 110.5 . . ?
C1B C6B H6BB 110.5 . . ?
C5B C6B H6BA 110.5 . . ?
C5B C6B H6BB 110.5 . . ?
H6BA C6B H6BB 108.7 . . ?
O1B C7B N1B 126.9(3) . . ?
O1B C7B N2B 125.8(3) . . ?
N1B C7B N2B 107.4(3) . . ?
N2B C8B H8BA 108.4 . . ?
N2B C8B H8BB 108.4 . . ?
H8BA C8B H8BB 107.5 . . ?
N2C C8B N2B 115.4(3) . . ?
N2C C8B H8BA 108.4 . . ?
N2C C8B H8BB 108.4 . . ?
C7C N1C C1C 108.3(2) . . ?
C7C N1C C8C 120.8(3) . . ?
C8C N1C C1C 121.8(2) . . ?
C8B N2C C2C 124.5(3) . . ?
C7C N2C C8B 120.7(3) . . ?
C7C N2C C2C 108.0(2) . . ?
N1C C1C H1C 108.6 . . ?
N1C C1C C2C 100.5(2) . . ?
N1C C1C C6C 119.1(2) . . ?
C2C C1C H1C 108.6 . . ?
C6C C1C H1C 108.6 . . ?
C6C C1C C2C 110.8(2) . . ?
N2C C2C C1C 100.3(2) . . ?
N2C C2C H2C 108.4 . . ?
N2C C2C C3C 121.0(3) . . ?
C1C C2C H2C 108.4 . . ?
C1C C2C C3C 109.8(2) . . ?
C3C C2C H2C 108.4 . . ?
C2C C3C H3CA 110.7 . . ?
C2C C3C H3CB 110.7 . . ?
C2C C3C C4C 105.2(3) . . ?
H3CA C3C H3CB 108.8 . . ?
C4C C3C H3CA 110.7 . . ?
C4C C3C H3CB 110.7 . . ?
C3C C4C H4CA 108.9 . . ?
C3C C4C H4CB 108.9 . . ?
H4CA C4C H4CB 107.7 . . ?
C5C C4C C3C 113.5(3) . . ?
C5C C4C H4CA 108.9 . . ?
C5C C4C H4CB 108.9 . . ?
C4C C5C H5CA 109.0 . . ?
C4C C5C H5CB 109.0 . . ?
C4C C5C C6C 113.1(3) . . ?
H5CA C5C H5CB 107.8 . . ?
C6C C5C H5CA 109.0 . . ?
C6C C5C H5CB 109.0 . . ?
C1C C6C C5C 106.4(3) . . ?
C1C C6C H6CA 110.4 . . ?
C1C C6C H6CB 110.4 . . ?
C5C C6C H6CA 110.4 . . ?
C5C C6C H6CB 110.4 . . ?
H6CA C6C H6CB 108.6 . . ?
O1C C7C N1C 125.2(3) . . ?
O1C C7C N2C 126.3(3) . . ?
N1C C7C N2C 108.5(3) . . ?
N1C C8C H8CA 109.4 . . ?
N1C C8C H8CB 109.4 . . ?
H8CA C8C H8CB 108.0 . . ?
N1D C8C N1C 111.1(2) . . ?
N1D C8C H8CA 109.4 . . ?
N1D C8C H8CB 109.4 . . ?
C8C N1D C1D 121.9(3) . . ?
C7D N1D C8C 120.6(3) . . ?
C7D N1D C1D 108.7(2) . . ?
C7D N2D C2D 108.6(2) . . ?
C7D N2D C8D 119.8(3) . . ?
C8D N2D C2D 124.4(3) . . ?
N1D C1D H1D 108.4 . . ?
N1D C1D C2D 100.3(2) . . ?
N1D C1D C6D 119.5(3) . . ?
C2D C1D H1D 108.4 . . ?
C6D C1D H1D 108.4 . . ?
C6D C1D C2D 111.1(3) . . ?
N2D C2D C1D 100.1(2) . . ?
N2D C2D H2D 108.9 . . ?
N2D C2D C3D 120.2(3) . . ?
C1D C2D H2D 108.9 . . ?
C3D C2D C1D 109.1(3) . . ?
C3D C2D H2D 108.9 . . ?
C2D C3D H3DA 110.6 . . ?
C2D C3D H3DB 110.6 . . ?
C2D C3D C4D 105.7(3) . . ?
H3DA C3D H3DB 108.7 . . ?
C4D C3D H3DA 110.6 . . ?
C4D C3D H3DB 110.6 . . ?
C3D C4D H4DA 109.1 . . ?
C3D C4D H4DB 109.1 . . ?
C3D C4D C5D 112.4(4) . . ?
H4DA C4D H4DB 107.8 . . ?
C5D C4D H4DA 109.1 . . ?
C5D C4D H4DB 109.1 . . ?
C4D C5D H5DA 109.1 . . ?
C4D C5D H5DB 109.1 . . ?
H5DA C5D H5DB 107.8 . . ?
C6D C5D C4D 112.7(3) . . ?
C6D C5D H5DA 109.1 . . ?
C6D C5D H5DB 109.1 . . ?
C1D C6D C5D 105.8(3) . . ?
C1D C6D H6DA 110.6 . . ?
C1D C6D H6DB 110.6 . . ?
C5D C6D H6DA 110.6 . . ?
C5D C6D H6DB 110.6 . . ?
H6DA C6D H6DB 108.7 . . ?
O1D C7D N1D 126.3(3) . . ?
O1D C7D N2D 126.0(3) . . ?
N1D C7D N2D 107.7(3) . . ?
N2D C8D H8DA 108.2 . . ?
N2D C8D H8DB 108.2 . . ?
N2D C8D N2E 116.3(3) . . ?
H8DA C8D H8DB 107.4 . . ?
N2E C8D H8DA 108.2 . . ?
N2E C8D H8DB 108.2 . . ?
C7E N1E C1E 108.7(3) . . ?
C7E N1E C8E 120.2(3) . . ?
C8E N1E C1E 122.2(3) . . ?
C8D N2E C2E 123.6(3) . . ?
C7E N2E C8D 119.5(3) . . ?
C7E N2E C2E 108.4(2) . . ?
N1E C1E H1E 108.0 . . ?
N1E C1E C2E 101.0(3) . . ?
N1E C1E C6E 119.9(3) . . ?
C2E C1E H1E 108.0 . . ?
C6E C1E H1E 108.0 . . ?
C6E C1E C2E 111.1(3) . . ?
N2E C2E C1E 100.4(3) . . ?
N2E C2E H2E 108.6 . . ?
N2E C2E C3E 120.0(3) . . ?
C1E C2E H2E 108.6 . . ?
C3E C2E C1E 109.9(3) . . ?
C3E C2E H2E 108.6 . . ?
C2E C3E H3EA 110.5 . . ?
C2E C3E H3EB 110.5 . . ?
C2E C3E C4E 106.3(3) . . ?
H3EA C3E H3EB 108.7 . . ?
C4E C3E H3EA 110.5 . . ?
C4E C3E H3EB 110.5 . . ?
C3E C4E H4EA 108.7 . . ?
C3E C4E H4EB 108.7 . . ?
H4EA C4E H4EB 107.6 . . ?
C5E C4E C3E 114.4(4) . . ?
C5E C4E H4EA 108.7 . . ?
C5E C4E H4EB 108.7 . . ?
C4E C5E H5EA 109.1 . . ?
C4E C5E H5EB 109.1 . . ?
C4E C5E C6E 112.7(3) . . ?
H5EA C5E H5EB 107.8 . . ?
C6E C5E H5EA 109.1 . . ?
C6E C5E H5EB 109.1 . . ?
C1E C6E C5E 105.5(3) . . ?
C1E C6E H6EA 110.6 . . ?
C1E C6E H6EB 110.6 . . ?
C5E C6E H6EA 110.6 . . ?
C5E C6E H6EB 110.6 . . ?
H6EA C6E H6EB 108.8 . . ?
O1E C7E N1E 126.2(3) . . ?
O1E C7E N2E 125.8(3) . . ?
N1E C7E N2E 107.9(3) . . ?
N1E C8E H8EA 109.2 . . ?
N1E C8E H8EB 109.2 . . ?
H8EA C8E H8EB 107.9 . . ?
N1F C8E N1E 112.0(3) . . ?
N1F C8E H8EA 109.2 . . ?
N1F C8E H8EB 109.2 . . ?
C8E N1F C1F 121.1(3) . . ?
C7F N1F C8E 120.6(3) . . ?
C7F N1F C1F 108.8(3) . . ?
C7F N2F C2F 109.2(2) . . ?
C7F N2F C8F 119.8(3) . . ?
C8F N2F C2F 124.0(3) . . ?
N1F C1F H1F 108.2 . . ?
N1F C1F C2F 100.7(2) . . ?
N1F C1F C6F 120.3(3) . . ?
C2F C1F H1F 108.2 . . ?
C6F C1F H1F 108.2 . . ?
C6F C1F C2F 110.7(3) . . ?
N2F C2F C1F 100.7(2) . . ?
N2F C2F H2F 108.4 . . ?
N2F C2F C3F 120.7(3) . . ?
C1F C2F H2F 108.4 . . ?
C3F C2F C1F 109.4(3) . . ?
C3F C2F H2F 108.4 . . ?
C2F C3F H3FA 110.6 . . ?
C2F C3F H3FB 110.6 . . ?
C2F C3F C4F 105.8(3) . . ?
H3FA C3F H3FB 108.7 . . ?
C4F C3F H3FA 110.6 . . ?
C4F C3F H3FB 110.6 . . ?
C3F C4F H4FA 108.8 . . ?
C3F C4F H4FB 108.8 . . ?
H4FA C4F H4FB 107.7 . . ?
C5F C4F C3F 113.8(3) . . ?
C5F C4F H4FA 108.8 . . ?
C5F C4F H4FB 108.8 . . ?
C4F C5F H5FA 108.9 . . ?
C4F C5F H5FB 108.9 . . ?
C4F C5F C6F 113.2(3) . . ?
H5FA C5F H5FB 107.7 . . ?
C6F C5F H5FA 108.9 . . ?
C6F C5F H5FB 108.9 . . ?
C1F C6F C5F 106.3(3) . . ?
C1F C6F H6FA 110.5 . . ?
C1F C6F H6FB 110.5 . . ?
C5F C6F H6FA 110.5 . . ?
C5F C6F H6FB 110.5 . . ?
H6FA C6F H6FB 108.7 . . ?
O1F C7F N1F 125.9(3) . . ?
O1F C7F N2F 126.2(3) . . ?
N2F C7F N1F 107.9(3) . . ?
N2F C8F H8FA 108.3 . . ?
N2F C8F H8FB 108.3 . . ?
H8FA C8F H8FB 107.4 . . ?
N2G C8F N2F 115.8(3) . . ?
N2G C8F H8FA 108.3 . . ?
N2G C8F H8FB 108.3 . . ?
C7G N1G C1G 108.8(2) . . ?
C7G N1G C8G 120.8(3) . . ?
C8G N1G C1G 123.1(3) . . ?
C8F N2G C2G 124.3(3) . . ?
C7G N2G C8F 120.3(3) . . ?
C7G N2G C2G 107.8(2) . . ?
N1G C1G H1G 108.7 . . ?
N1G C1G C2G 100.4(2) . . ?
N1G C1G C6G 119.2(2) . . ?
C2G C1G H1G 108.7 . . ?
C2G C1G C6G 110.7(2) . . ?
C6G C1G H1G 108.7 . . ?
N2G C2G C1G 100.3(2) . . ?
N2G C2G H2G 108.2 . . ?
N2G C2G C3G 121.1(2) . . ?
C1G C2G H2G 108.2 . . ?
C1G C2G C3G 110.1(2) . . ?
C3G C2G H2G 108.2 . . ?
C2G C3G H3GA 110.7 . . ?
C2G C3G H3GB 110.7 . . ?
C2G C3G C4G 105.4(2) . . ?
H3GA C3G H3GB 108.8 . . ?
C4G C3G H3GA 110.7 . . ?
C4G C3G H3GB 110.7 . . ?
C3G C4G H4GA 109.0 . . ?
C3G C4G H4GB 109.0 . . ?
H4GA C4G H4GB 107.8 . . ?
C5G C4G C3G 113.0(3) . . ?
C5G C4G H4GA 109.0 . . ?
C5G C4G H4GB 109.0 . . ?
C4G C5G H5GA 109.0 . . ?
C4G C5G H5GB 109.0 . . ?
C4G C5G C6G 112.9(3) . . ?
H5GA C5G H5GB 107.8 . . ?
C6G C5G H5GA 109.0 . . ?
C6G C5G H5GB 109.0 . . ?
C1G C6G C5G 106.4(2) . . ?
C1G C6G H6GA 110.4 . . ?
C1G C6G H6GB 110.4 . . ?
C5G C6G H6GA 110.4 . . ?
C5G C6G H6GB 110.4 . . ?
H6GA C6G H6GB 108.6 . . ?
O1G C7G N1G 125.6(3) . . ?
O1G C7G N2G 126.0(3) . . ?
N1G C7G N2G 108.3(2) . . ?
N1G C8G H8GA 109.4 . . ?
N1G C8G H8GB 109.4 . . ?
N1G C8G N1H 111.2(2) . . ?
H8GA C8G H8GB 108.0 . . ?
N1H C8G H8GA 109.4 . . ?
N1H C8G H8GB 109.4 . . ?
C8G N1H C1H 122.7(3) . . ?
C7H N1H C8G 121.3(2) . . ?
C7H N1H C1H 108.7(2) . . ?
C7H N2H C2H 108.0(2) . . ?
C7H N2H C8H 121.6(3) . . ?
C8H N2H C2H 123.9(2) . . ?
N1H C1H H1H 108.4 . . ?
N1H C1H C2H 99.7(2) . . ?
N1H C1H C6H 120.2(2) . . ?
C2H C1H H1H 108.4 . . ?
C6H C1H H1H 108.4 . . ?
C6H C1H C2H 111.1(2) . . ?
N2H C2H C1H 100.2(2) . . ?
N2H C2H H2H 108.3 . . ?
N2H C2H C3H 120.8(3) . . ?
C1H C2H H2H 108.3 . . ?
C3H C2H C1H 110.2(2) . . ?
C3H C2H H2H 108.3 . . ?
C2H C3H H3HA 110.6 . . ?
C2H C3H H3HB 110.6 . . ?
C2H C3H C4H 105.9(3) . . ?
H3HA C3H H3HB 108.7 . . ?
C4H C3H H3HA 110.6 . . ?
C4H C3H H3HB 110.6 . . ?
C3H C4H H4HA 109.0 . . ?
C3H C4H H4HB 109.0 . . ?
H4HA C4H H4HB 107.8 . . ?
C5H C4H C3H 112.7(3) . . ?
C5H C4H H4HA 109.0 . . ?
C5H C4H H4HB 109.0 . . ?
C4H C5H H5HA 109.1 . . ?
C4H C5H H5HB 109.1 . . ?
C4H C5H C6H 112.7(3) . . ?
H5HA C5H H5HB 107.8 . . ?
C6H C5H H5HA 109.1 . . ?
C6H C5H H5HB 109.1 . . ?
C1H C6H C5H 106.4(3) . . ?
C1H C6H H6HA 110.5 . . ?
C1H C6H H6HB 110.5 . . ?
C5H C6H H6HA 110.5 . . ?
C5H C6H H6HB 110.5 . . ?
H6HA C6H H6HB 108.6 . . ?
O1H C7H N1H 125.3(3) . . ?
O1H C7H N2H 126.4(3) . . ?
N1H C7H N2H 108.3(2) . . ?
N2A C8H N2H 115.4(2) . . ?
N2A C8H H8HA 108.4 . . ?
N2A C8H H8HB 108.4 . . ?
N2H C8H H8HA 108.4 . . ?
N2H C8H H8HB 108.4 . . ?
H8HA C8H H8HB 107.5 . . ?
C1T N1T C5T 109.7(2) . . ?
C1T N1T C9T 109.4(2) . . ?
C1T N1T C13T 111.3(2) . . ?
C5T N1T C13T 106.9(2) . . ?
C9T N1T C5T 111.1(2) . . ?
C9T N1T C13T 108.4(2) . . ?
N1T C1T H1TA 108.2 . . ?
N1T C1T H1TB 108.2 . . ?
N1T C1T C2T 116.4(3) . . ?
H1TA C1T H1TB 107.3 . . ?
C2T C1T H1TA 108.2 . . ?
C2T C1T H1TB 108.2 . . ?
C1T C2T H2TA 109.3 . . ?
C1T C2T H2TB 109.3 . . ?
C1T C2T C3T 111.4(3) . . ?
H2TA C2T H2TB 108.0 . . ?
C3T C2T H2TA 109.3 . . ?
C3T C2T H2TB 109.3 . . ?
C2T C3T H3TA 109.0 . . ?
C2T C3T H3TB 109.0 . . ?
H3TA C3T H3TB 107.8 . . ?
C4T C3T C2T 112.7(3) . . ?
C4T C3T H3TA 109.0 . . ?
C4T C3T H3TB 109.0 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
N1T C5T H5TA 108.1 . . ?
N1T C5T H5TB 108.1 . . ?
H5TA C5T H5TB 107.3 . . ?
C6T C5T N1T 116.9(2) . . ?
C6T C5T H5TA 108.1 . . ?
C6T C5T H5TB 108.1 . . ?
C5T C6T H6TA 109.6 . . ?
C5T C6T H6TB 109.6 . . ?
H6TA C6T H6TB 108.1 . . ?
C7T C6T C5T 110.4(3) . . ?
C7T C6T H6TA 109.6 . . ?
C7T C6T H6TB 109.6 . . ?
C6T C7T H7TA 109.0 . . ?
C6T C7T H7TB 109.0 . . ?
C6T C7T C8T 112.8(3) . . ?
H7TA C7T H7TB 107.8 . . ?
C8T C7T H7TA 109.0 . . ?
C8T C7T H7TB 109.0 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
N1T C9T H9TA 108.4 . . ?
N1T C9T H9TB 108.4 . . ?
H9TA C9T H9TB 107.5 . . ?
C10T C9T N1T 115.6(3) . . ?
C10T C9T H9TA 108.4 . . ?
C10T C9T H9TB 108.4 . . ?
C9T C10T H10A 109.0 . . ?
C9T C10T H10B 109.0 . . ?
H10A C10T H10B 107.8 . . ?
C11T C10T C9T 112.9(3) . . ?
C11T C10T H10A 109.0 . . ?
C11T C10T H10B 109.0 . . ?
C10T C11T H11A 108.4 . . ?
C10T C11T H11B 108.4 . . ?
C10T C11T C12T 115.5(3) . . ?
H11A C11T H11B 107.5 . . ?
C12T C11T H11A 108.4 . . ?
C12T C11T H11B 108.4 . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12B 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
N1T C13T H13A 108.4 . . ?
N1T C13T H13B 108.4 . . ?
H13A C13T H13B 107.5 . . ?
C14T C13T N1T 115.5(3) . . ?
C14T C13T H13A 108.4 . . ?
C14T C13T H13B 108.4 . . ?
C13T C14T H14A 109.3 . . ?
C13T C14T H14B 109.3 . . ?
H14A C14T H14B 107.9 . . ?
C15T C14T C13T 111.7(3) . . ?
C15T C14T H14A 109.3 . . ?
C15T C14T H14B 109.3 . . ?
C14T C15T H15A 107.2 . . ?
C14T C15T H15B 107.2 . . ?
H15A C15T H15B 106.9 . . ?
C16T C15T C14T 120.3(5) . . ?
C16T C15T H15A 107.2 . . ?
C16T C15T H15B 107.2 . . ?
C15T C16T H16A 109.5 . . ?
C15T C16T H16B 109.5 . . ?
C15T C16T H16C 109.5 . . ?
H16A C16T H16B 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2SB O2SB H2SB 109.5 . . ?
O2SB C2SB H2SA 109.5 . . ?
O2SB C2SB H2SC 109.5 . . ?
O2SB C2SB H2SD 109.5 . . ?
H2SA C2SB H2SC 109.5 . . ?
H2SA C2SB H2SD 109.5 . . ?
H2SC C2SB H2SD 109.5 . . ?
C2SA O2SA H2SE 109.5 . . ?
O2SA C2SA H2SF 109.5 . . ?
O2SA C2SA H2SG 109.5 . . ?
O2SA C2SA H2SH 109.5 . . ?
H2SF C2SA H2SG 109.5 . . ?
H2SF C2SA H2SH 109.5 . . ?
H2SG C2SA H2SH 109.5 . . ?
F1B B1B F2B 108.5(19) . . ?
F1B B1B F3B 110.0(19) . . ?
F1B B1B F4B 111.3(19) . . ?
F3B B1B F2B 107.1(18) . . ?
F3B B1B F4B 108.2(18) . . ?
F4B B1B F2B 111.5(19) . . ?
F1D B1D F2D 116.1(18) . . ?
F1D B1D F3D 106.5(17) . . ?
F1D B1D F4D 108.7(16) . . ?
F2D B1D F3D 108.0(16) . . ?
F2D B1D F4D 108.5(17) . . ?
F4D B1D F3D 108.9(16) . . ?
F1C B1C F2C 123.6(19) . . ?
F1C B1C F3C 104.6(15) . . ?
F1C B1C F4C 107.9(16) . . ?
F2C B1C F3C 103.9(15) . . ?
F2C B1C F4C 104.3(16) . . ?
F4C B1C F3C 112.7(17) . . ?
F1A B1A F2A 112.1(14) . . ?
F1A B1A F3A 104.5(13) . . ?
F1A B1A F4A 114.0(12) . . ?
F3A B1A F2A 99.9(13) . . ?
F4A B1A F2A 112.3(12) . . ?
F4A B1A F3A 112.8(14) . . ?

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
N2A C2A C1A N1A -35.7(3) . . . . ?
N2A C2A C1A C6A -163.6(2) . . . . ?
N2A C2A C3A C4A -177.1(3) . . . . ?
N1A C1A C6A C5A -177.3(3) . . . . ?
N1A C8A N1B C1B 89.7(4) . . . . ?
N1A C8A N1B C7B -124.0(3) . . . . ?
C2A N2A C7A O1A 167.7(3) . . . . ?
C2A N2A C7A N1A -11.8(3) . . . . ?
C2A N2A C8H N2H -47.9(4) . . . . ?
C2A C1A C6A C5A -60.9(3) . . . . ?
C1A N1A C7A O1A 167.4(3) . . . . ?
C1A N1A C7A N2A -13.0(3) . . . . ?
C1A N1A C8A N1B 90.4(4) . . . . ?
C1A C2A C3A C4A -60.6(3) . . . . ?
C1A C6A C5A C4A 53.6(4) . . . . ?
C6A C5A C4A C3A -53.4(4) . . . . ?
C5A C4A C3A C2A 54.1(4) . . . . ?
C3A C2A C1A N1A -164.0(2) . . . . ?
C3A C2A C1A C6A 68.1(3) . . . . ?
C7A N2A C2A C1A 30.3(3) . . . . ?
C7A N2A C2A C3A 151.4(3) . . . . ?
C7A N2A C8H N2H 98.3(3) . . . . ?
C7A N1A C1A C2A 31.1(3) . . . . ?
C7A N1A C1A C6A 152.5(3) . . . . ?
C7A N1A C8A N1B -125.9(3) . . . . ?
C8A N1A C1A C2A 178.9(3) . . . . ?
C8A N1A C1A C6A -59.7(4) . . . . ?
C8A N1A C7A O1A 19.7(5) . . . . ?
C8A N1A C7A N2A -160.7(3) . . . . ?
C8A N1B C1B C2B 179.4(3) . . . . ?
C8A N1B C1B C6B -59.9(4) . . . . ?
C8A N1B C7B O1B 17.8(5) . . . . ?
C8A N1B C7B N2B -161.7(3) . . . . ?
N1B C1B C2B N2B -34.7(3) . . . . ?
N1B C1B C2B C3B -162.6(3) . . . . ?
N1B C1B C6B C5B -177.6(3) . . . . ?
N2B C2B C3B C4B -178.1(3) . . . . ?
N2B C8B N2C C2C -52.2(5) . . . . ?
N2B C8B N2C C7C 95.6(4) . . . . ?
C1B N1B C7B O1B 167.8(3) . . . . ?
C1B N1B C7B N2B -11.7(3) . . . . ?
C1B C2B C3B C4B -62.4(4) . . . . ?
C2B N2B C7B O1B 167.8(3) . . . . ?
C2B N2B C7B N1B -12.7(3) . . . . ?
C2B N2B C8B N2C -48.7(5) . . . . ?
C2B C1B C6B C5B -61.6(3) . . . . ?
C2B C3B C4B C5B 55.2(4) . . . . ?
C3B C4B C5B C6B -53.5(5) . . . . ?
C4B C5B C6B C1B 54.0(4) . . . . ?
C6B C1B C2B N2B -162.6(3) . . . . ?
C6B C1B C2B C3B 69.5(3) . . . . ?
C7B N1B C1B C2B 29.7(3) . . . . ?
C7B N1B C1B C6B 150.4(3) . . . . ?
C7B N2B C2B C1B 30.1(3) . . . . ?
C7B N2B C2B C3B 150.4(3) . . . . ?
C7B N2B C8B N2C 98.2(4) . . . . ?
C8B N2B C2B C1B -179.9(3) . . . . ?
C8B N2B C2B C3B -59.7(4) . . . . ?
C8B N2B C7B O1B 16.2(5) . . . . ?
C8B N2B C7B N1B -164.3(3) . . . . ?
C8B N2C C2C C1C -177.5(3) . . . . ?
C8B N2C C2C C3C -56.8(4) . . . . ?
C8B N2C C7C O1C 14.1(5) . . . . ?
C8B N2C C7C N1C -165.5(3) . . . . ?
N1C C1C C2C N2C -36.3(3) . . . . ?
N1C C1C C2C C3C -164.7(2) . . . . ?
N1C C1C C6C C5C -175.9(3) . . . . ?
N1C C8C N1D C1D 83.5(3) . . . . ?
N1C C8C N1D C7D -132.7(3) . . . . ?
N2C C2C C3C C4C -177.7(3) . . . . ?
C1C N1C C7C O1C 168.1(3) . . . . ?
C1C N1C C7C N2C -12.2(3) . . . . ?
C1C N1C C8C N1D 81.6(3) . . . . ?
C1C C2C C3C C4C -61.8(3) . . . . ?
C2C N2C C7C O1C 166.6(3) . . . . ?
C2C N2C C7C N1C -13.0(3) . . . . ?
C2C C1C C6C C5C -60.2(3) . . . . ?
C2C C3C C4C C5C 55.6(4) . . . . ?
C3C C4C C5C C6C -53.9(4) . . . . ?
C4C C5C C6C C1C 53.1(4) . . . . ?
C6C C1C C2C N2C -163.0(2) . . . . ?
C6C C1C C2C C3C 68.6(3) . . . . ?
C7C N1C C1C C2C 31.0(3) . . . . ?
C7C N1C C1C C6C 152.0(3) . . . . ?
C7C N1C C8C N1D -135.1(3) . . . . ?
C7C N2C C2C C1C 31.4(3) . . . . ?
C7C N2C C2C C3C 152.0(3) . . . . ?
C8C N1C C1C C2C 178.2(2) . . . . ?
C8C N1C C1C C6C -60.8(4) . . . . ?
C8C N1C C7C O1C 20.6(5) . . . . ?
C8C N1C C7C N2C -159.8(3) . . . . ?
C8C N1D C1D C2D 179.0(3) . . . . ?
C8C N1D C1D C6D -59.4(4) . . . . ?
C8C N1D C7D O1D 18.8(5) . . . . ?
C8C N1D C7D N2D -160.8(3) . . . . ?
N1D C1D C2D N2D -36.4(3) . . . . ?
N1D C1D C2D C3D -163.5(3) . . . . ?
N1D C1D C6D C5D -177.1(3) . . . . ?
N2D C2D C3D C4D -177.3(3) . . . . ?
N2D C8D N2E C2E -54.0(4) . . . . ?
N2D C8D N2E C7E 90.4(3) . . . . ?
C1D N1D C7D O1D 166.9(3) . . . . ?
C1D N1D C7D N2D -12.7(3) . . . . ?
C1D C2D C3D C4D -62.7(4) . . . . ?
C2D N2D C7D O1D 167.5(3) . . . . ?
C2D N2D C7D N1D -12.8(3) . . . . ?
C2D N2D C8D N2E -54.0(4) . . . . ?
C2D C1D C6D C5D -61.1(4) . . . . ?
C2D C3D C4D C5D 56.6(5) . . . . ?
C3D C4D C5D C6D -54.7(6) . . . . ?
C4D C5D C6D C1D 53.8(5) . . . . ?
C6D C1D C2D N2D -163.8(3) . . . . ?
C6D C1D C2D C3D 69.2(4) . . . . ?
C7D N1D C1D C2D 31.5(3) . . . . ?
C7D N1D C1D C6D 153.0(3) . . . . ?
C7D N2D C2D C1D 31.4(3) . . . . ?
C7D N2D C2D C3D 150.6(3) . . . . ?
C7D N2D C8D N2E 92.9(4) . . . . ?
C8D N2D C2D C1D -178.6(3) . . . . ?
C8D N2D C2D C3D -59.4(5) . . . . ?
C8D N2D C7D O1D 15.9(5) . . . . ?
C8D N2D C7D N1D -164.4(3) . . . . ?
C8D N2E C2E C1E 178.2(3) . . . . ?
C8D N2E C2E C3E -61.4(4) . . . . ?
C8D N2E C7E O1E 19.9(5) . . . . ?
C8D N2E C7E N1E -162.0(3) . . . . ?
N1E C1E C2E N2E -35.3(3) . . . . ?
N1E C1E C2E C3E -162.7(3) . . . . ?
N1E C1E C6E C5E -179.6(3) . . . . ?
N1E C8E N1F C1F 92.1(4) . . . . ?
N1E C8E N1F C7F -125.5(3) . . . . ?
N2E C2E C3E C4E -174.9(3) . . . . ?
C1E N1E C7E O1E 166.2(3) . . . . ?
C1E N1E C7E N2E -12.0(3) . . . . ?
C1E N1E C8E N1F 92.3(4) . . . . ?
C1E C2E C3E C4E -59.4(4) . . . . ?
C2E N2E C7E O1E 169.2(3) . . . . ?
C2E N2E C7E N1E -12.6(3) . . . . ?
C2E C1E C6E C5E -62.3(4) . . . . ?
C2E C3E C4E C5E 52.7(5) . . . . ?
C3E C4E C5E C6E -52.3(5) . . . . ?
C4E C5E C6E C1E 53.7(5) . . . . ?
C6E C1E C2E N2E -163.6(3) . . . . ?
C6E C1E C2E C3E 69.0(4) . . . . ?
C7E N1E C1E C2E 30.2(3) . . . . ?
C7E N1E C1E C6E 152.7(3) . . . . ?
C7E N1E C8E N1F -124.1(3) . . . . ?
C7E N2E C2E C1E 30.4(3) . . . . ?
C7E N2E C2E C3E 150.8(3) . . . . ?
C8E N1E C1E C2E 177.5(3) . . . . ?
C8E N1E C1E C6E -60.1(4) . . . . ?
C8E N1E C7E O1E 18.2(5) . . . . ?
C8E N1E C7E N2E -160.0(3) . . . . ?
C8E N1F C1F C2F 176.3(3) . . . . ?
C8E N1F C1F C6F -61.9(4) . . . . ?
C8E N1F C7F O1F 20.0(5) . . . . ?
C8E N1F C7F N2F -159.2(3) . . . . ?
N1F C1F C2F N2F -34.4(3) . . . . ?
N1F C1F C2F C3F -162.5(3) . . . . ?
N1F C1F C6F C5F -177.8(3) . . . . ?
N2F C2F C3F C4F -177.5(3) . . . . ?
N2F C8F N2G C2G -50.1(4) . . . . ?
N2F C8F N2G C7G 95.5(3) . . . . ?
C1F N1F C7F O1F 166.5(3) . . . . ?
C1F N1F C7F N2F -12.7(4) . . . . ?
C1F C2F C3F C4F -61.5(4) . . . . ?
C2F N2F C7F O1F 169.4(3) . . . . ?
C2F N2F C7F N1F -11.4(4) . . . . ?
C2F N2F C8F N2G -49.5(4) . . . . ?
C2F C1F C6F C5F -61.0(3) . . . . ?
C2F C3F C4F C5F 54.4(4) . . . . ?
C3F C4F C5F C6F -52.6(5) . . . . ?
C4F C5F C6F C1F 52.8(4) . . . . ?
C6F C1F C2F N2F -162.7(3) . . . . ?
C6F C1F C2F C3F 69.2(4) . . . . ?
C7F N1F C1F C2F 30.0(3) . . . . ?
C7F N1F C1F C6F 151.8(3) . . . . ?
C7F N2F C2F C1F 29.3(3) . . . . ?
C7F N2F C2F C3F 149.7(3) . . . . ?
C7F N2F C8F N2G 98.0(3) . . . . ?
C8F N2F C2F C1F 179.7(3) . . . . ?
C8F N2F C2F C3F -59.9(4) . . . . ?
C8F N2F C7F O1F 17.5(5) . . . . ?
C8F N2F C7F N1F -163.3(3) . . . . ?
C8F N2G C2G C1G -178.3(3) . . . . ?
C8F N2G C2G C3G -57.2(4) . . . . ?
C8F N2G C7G O1G 15.6(4) . . . . ?
C8F N2G C7G N1G -165.5(2) . . . . ?
N1G C1G C2G N2G -36.2(3) . . . . ?
N1G C1G C2G C3G -165.0(2) . . . . ?
N1G C1G C6G C5G -175.3(2) . . . . ?
N1G C8G N1H C1H 79.6(3) . . . . ?
N1G C8G N1H C7H -133.4(3) . . . . ?
N2G C2G C3G C4G -178.7(3) . . . . ?
C1G N1G C7G O1G 168.5(3) . . . . ?
C1G N1G C7G N2G -10.4(3) . . . . ?
C1G N1G C8G N1H 82.2(3) . . . . ?
C1G C2G C3G C4G -62.4(3) . . . . ?
C2G N2G C7G O1G 166.2(3) . . . . ?
C2G N2G C7G N1G -14.9(3) . . . . ?
C2G C1G C6G C5G -59.7(3) . . . . ?
C2G C3G C4G C5G 56.3(4) . . . . ?
C3G C4G C5G C6G -54.5(4) . . . . ?
C4G C5G C6G C1G 53.2(4) . . . . ?
C6G C1G C2G N2G -163.1(2) . . . . ?
C6G C1G C2G C3G 68.2(3) . . . . ?
C7G N1G C1G C2G 29.9(3) . . . . ?
C7G N1G C1G C6G 150.9(3) . . . . ?
C7G N1G C8G N1H -131.1(3) . . . . ?
C7G N2G C2G C1G 32.5(3) . . . . ?
C7G N2G C2G C3G 153.6(3) . . . . ?
C8G N1G C1G C2G -179.9(2) . . . . ?
C8G N1G C1G C6G -59.0(4) . . . . ?
C8G N1G C7G O1G 17.6(4) . . . . ?
C8G N1G C7G N2G -161.3(2) . . . . ?
C8G N1H C1H C2H -177.3(2) . . . . ?
C8G N1H C1H C6H -55.9(4) . . . . ?
C8G N1H C7H O1H 14.9(5) . . . . ?
C8G N1H C7H N2H -164.4(3) . . . . ?
N1H C1H C2H N2H -37.0(3) . . . . ?
N1H C1H C2H C3H -165.3(2) . . . . ?
N1H C1H C6H C5H -175.4(3) . . . . ?
N2H C2H C3H C4H -177.2(3) . . . . ?
C1H N1H C7H O1H 165.9(3) . . . . ?
C1H N1H C7H N2H -13.4(3) . . . . ?
C1H C2H C3H C4H -61.2(3) . . . . ?
C2H N2H C7H O1H 168.0(3) . . . . ?
C2H N2H C7H N1H -12.7(3) . . . . ?
C2H N2H C8H N2A -51.5(4) . . . . ?
C2H C1H C6H C5H -59.7(3) . . . . ?
C2H C3H C4H C5H 56.3(4) . . . . ?
C3H C4H C5H C6H -55.4(4) . . . . ?
C4H C5H C6H C1H 54.2(4) . . . . ?
C6H C1H C2H N2H -164.7(2) . . . . ?
C6H C1H C2H C3H 66.9(3) . . . . ?
C7H N1H C1H C2H 32.1(3) . . . . ?
C7H N1H C1H C6H 153.5(3) . . . . ?
C7H N2H C2H C1H 31.7(3) . . . . ?
C7H N2H C2H C3H 152.7(3) . . . . ?
C7H N2H C8H N2A 96.7(3) . . . . ?
C8H N2A C2A C1A -179.9(3) . . . . ?
C8H N2A C2A C3A -58.7(4) . . . . ?
C8H N2A C7A O1A 16.9(4) . . . . ?
C8H N2A C7A N1A -162.7(3) . . . . ?
C8H N2H C2H C1H -176.5(3) . . . . ?
C8H N2H C2H C3H -55.5(4) . . . . ?
C8H N2H C7H O1H 15.5(5) . . . . ?
C8H N2H C7H N1H -165.2(3) . . . . ?
N1T C1T C2T C3T -165.4(3) . . . . ?
N1T C5T C6T C7T -168.2(3) . . . . ?
N1T C9T C10T C11T -172.6(3) . . . . ?
N1T C13T C14T C15T 166.6(3) . . . . ?
C1T N1T C5T C6T 172.0(3) . . . . ?
C1T N1T C9T C10T -63.4(3) . . . . ?
C1T N1T C13T C14T -60.5(3) . . . . ?
C1T C2T C3T C4T -171.8(3) . . . . ?
C5T N1T C1T C2T 71.8(3) . . . . ?
C5T N1T C9T C10T 57.9(3) . . . . ?
C5T N1T C13T C14T 179.7(3) . . . . ?
C5T C6T C7T C8T -170.8(3) . . . . ?
C9T N1T C1T C2T -166.1(3) . . . . ?
C9T N1T C5T C6T 50.8(3) . . . . ?
C9T N1T C13T C14T 59.9(3) . . . . ?
C9T C10T C11T C12T -172.1(3) . . . . ?
C13T N1T C1T C2T -46.3(4) . . . . ?
C13T N1T C5T C6T -67.3(3) . . . . ?
C13T N1T C9T C10T 175.1(3) . . . . ?
C13T C14T C15T C16T 60.4(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
1 -2 -1 0.1300 1.0000 -2.0000 -1.0000 -0.0356 -0.1749 0.0337
-1 2 1 0.1694 -1.0000 2.0000 1.0000 0.0356 0.1749 -0.0337
-4 -5 -1 0.0998 -4.0000 -5.0000 -1.0000 0.0101 -0.1165 0.4709
5 5 1 0.1064 5.0000 5.0000 1.0000 -0.0089 0.0704 -0.5325
-5 -4 0 0.0760 -5.0000 -4.0000 -0.0000 0.0630 0.0012 0.4801
5 4 0 0.0777 5.0000 4.0000 0.0000 -0.0630 -0.0012 -0.4801
0 0 -1 0.2543 -0.0000 0.0000 -1.0000 -0.0714 -0.0145 0.0094
0 0 1 0.2699 0.0000 -0.0000 1.0000 0.0714 0.0145 -0.0094
4 -5 0 0.0527 4.0000 -5.0000 0.0000 0.0912 -0.4701 -0.0317
-4 5 0 0.0724 -4.0000 5.0000 -0.0000 -0.0912 0.4701 0.0317
1 -4 -5 0.1762 1.0000 -4.0000 -5.0000 -0.2866 -0.3471 0.1574
0 1 -5 0.2328 -0.0000 1.0000 -5.0000 -0.3742 -0.0151 0.0041
0 -1 1 0.2032 0.0000 -1.0000 1.0000 0.0887 -0.0428 0.0336
2 -3 5 0.2200 2.0000 -3.0000 5.0000 0.4112 -0.1914 -0.0414
-2 5 -3 0.1493 -2.0000 5.0000 -3.0000 -0.3030 0.3347 -0.0633
-5 -3 1 0.0851 -5.0000 -3.0000 1.0000 0.1172 0.0729 0.4277

_olex2_submission_special_instructions 'No special instructions were received'

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

data_all-R_cycHC8_TBAReO4
_database_code_depnum_ccdc_archive 'CCDC 1514739'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6SC05058A 2016
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

_audit_creation_date             2016-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H96 N16 O8, C16 H36 N, 1.75(C H4 O), O4 Re'
_chemical_formula_sum            'C81.75 H139 N17 O13.75 Re'
_chemical_formula_weight         1766.29
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H132 N17 O12 Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.1641(3)
_cell_length_b                   20.8019(3)
_cell_length_c                   21.1254(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8861.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20651
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.0330
_cell_measurement_theta_min      4.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3734
_exptl_crystal_size_max          0.2767
_exptl_crystal_size_mid          0.2026
_exptl_crystal_size_min          0.1869
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35614
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         74.330
_diffrn_reflns_theta_min         3.030
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -115.00  -22.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -37.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00  -18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -37.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   17.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00  -10.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   43.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega  103.00  129.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  125.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   79.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   77.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   48.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -45.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega  142.00  169.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  125.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   54.00  122.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000   60.0000 68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0147071000
_diffrn_orient_matrix_UB_12      -0.0313897000
_diffrn_orient_matrix_UB_13      0.0646023000
_diffrn_orient_matrix_UB_21      0.0749052000
_diffrn_orient_matrix_UB_22      0.0030898000
_diffrn_orient_matrix_UB_23      -0.0140807000
_diffrn_orient_matrix_UB_31      0.0034120000
_diffrn_orient_matrix_UB_32      0.0669537000
_diffrn_orient_matrix_UB_33      0.0308500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                16831
_reflns_number_total             17494
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
Mercury CSD 3.3 (Macrae, C. F., et al. (2006). J. Appl. Cryst. 39, 453-457)
POV-Ray 3.7 (Persistence of Vision Pty. Ltd. (2004)) 
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.422
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 6924 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         17494
_refine_ls_number_restraints     1991
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.026
_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)+(0.0901P)²+11.1218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H2S-O1A
 1.856 with sigma of 0.02
 O1I-O2I \\sim O1I-O3I \\sim O1I-O4I \\sim O2I-O3I \\sim O2I-O4I \\sim O3I-O4I
 with sigma of 0.02
 Re1I-O1I \\sim Re1I-O2I \\sim Re1I-O3I \\sim Re1I-O4I
 with sigma of 0.01
 O1K-O2K \\sim O1K-O3K \\sim O1K-O4K \\sim O2K-O3K \\sim O2K-O4K \\sim O3K-O4K
 with sigma of 0.02
 Re1K-O1K \\sim Re1K-O2K \\sim Re1K-O3K \\sim Re1K-O4K
 with sigma of 0.01
 C7T-C8T \\sim C3T-C4T \\sim C11T-C12T \\sim C15T-C16T
 with sigma of 0.02
 O1S-C1S \\sim O2S-C2S \\sim C1SB-O1SB
 with sigma of 0.01
3. Rigid bond restraints
 O1S, C1S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2S, C2S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Re1I \\sim O1I \\sim O2I \\sim O3I \\sim O4I \\sim Re1K \\sim O1K \\sim O2K
\\sim O3K \\sim O4K: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.02
O1SB \\sim C1SB \\sim O1S \\sim C1S: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O2S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(O1S) \\sim Ueq, Uanis(C1S)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8B, C2H, C1H, C6H, C5H, C4H, C3H, C7H,
 C8A, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8C, C1C, C2C, C3C, C4C, C5C, C6C, C7C,
  C8D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8E, C1E, C2E, C3E, C4E, C5E, C6E,
 C7E, C8F, C1F, C2F, C3F, C4F, C5F, C6F, C7F, C8G, C1G, C2G, C3G, C4G, C5G, C6G,
  C7G, C8H, C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T, C9T, C10T, C11T, C12T, C13T,
  C14T, C15T, C16T, C1SB, C1S, C2S, O1A, O1H, O1B, O1C, O1D, O1E, O1F, O1G,
 O1SB, O1S, O2S, O1I, O2I, O3I, O4I, O1K, O2K, O3K, O4K, N1A, N2A, N2H, N1H,
 N1B, N2B, N1C, N2C, N1D, N2D, N1E, N2E, N1F, N2F, N1G, N2G, N1T, Re1I, Re1K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1H, N2H, N1H, C2H, C1H, C6H, C5H, C4H, C3H, C7H, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8B}
{O1H, N1H, N2H, C1H, C2H, C3H, C4H, C5H, C6H, C7H, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1B, N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8C}
{O1H, N2H, N1H, C2H, C1H, C6H, C5H, C4H, C3H, C7H, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1C, N1C, N2C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8D}
{O1H, N1H, N2H, C1H, C2H, C3H, C4H, C5H, C6H, C7H, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1D, N1D, N2D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8E}
{O1H, N2H, N1H, C2H, C1H, C6H, C5H, C4H, C3H, C7H, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1E, N1E, N2E, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8F}
{O1H, N1H, N2H, C1H, C2H, C3H, C4H, C5H, C6H, C7H, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1F, N1F, N2F, C1F, C2F, C3F, C4F, C5F, C6F, C7F, C8G}
{O1H, N2H, N1H, C2H, C1H, C6H, C5H, C4H, C3H, C7H, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1G, N1G, N2G, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8H}
{C1T, C2T, C3T, C4T} sigma for 1-2: 0.02, 1-3: 0.02
as
{C5T, C6T, C7T, C8T}
{C1T, C2T, C3T, C4T} sigma for 1-2: 0.02, 1-3: 0.02
as
{C9T, C10T, C11T, C12T}
{C1T, C2T, C3T, C4T} sigma for 1-2: 0.02, 1-3: 0.02
as
{C13T, C14T, C15T, C16T}
7. Others
 Sof(Re1K)=Sof(O1K)=Sof(O2K)=Sof(O3K)=Sof(O4K)=1-FVAR(1)
 Sof(Re1I)=Sof(O1I)=Sof(O2I)=Sof(O3I)=Sof(O4I)=FVAR(1)
 Sof(O1SB)=Sof(H1SB)=Sof(C1SB)=Sof(H1SA)=Sof(H1SC)=Sof(H1SD)=1-FVAR(2)
 Sof(O1S)=Sof(H1S)=Sof(C1S)=Sof(H1SE)=Sof(H1SF)=Sof(H1SG)=FVAR(2)
 Fixed Sof: O2S(0.75) H2S(0.75) C2S(0.75) H2SA(0.75) H2SB(0.75) H2SC(0.75)
8.a Ternary CH refined with riding coordinates:
 C1A(H1A), C2A(H2A), C2H(H2H), C1H(H1H), C1B(H1B), C2B(H2B), C1C(H1C),
 C2C(H2C), C1D(H1D), C2D(H2D), C1E(H1E), C2E(H2E), C1F(H1F), C2F(H2F), C1G(H1G),
  C2G(H2G)
8.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C8B(H8BA,
 H8BB), C6H(H6HA,H6HB), C5H(H5HA,H5HB), C4H(H4HA,H4HB), C3H(H3HA,H3HB),
 C8A(H8AA,H8AB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB),
  C8C(H8CA,H8CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,
 H6CB), C8D(H8DA,H8DB), C3D(H3DA,H3DB), C4D(H4DA,H4DB), C5D(H5DA,H5DB),
 C6D(H6DA,H6DB), C8E(H8EA,H8EB), C3E(H3EA,H3EB), C4E(H4EA,H4EB), C5E(H5EA,H5EB),
  C6E(H6EA,H6EB), C8F(H8FA,H8FB), C3F(H3FA,H3FB), C4F(H4FA,H4FB), C5F(H5FA,
 H5FB), C6F(H6FA,H6FB), C8G(H8GA,H8GB), C3G(H3GA,H3GB), C4G(H4GA,H4GB),
 C5G(H5GA,H5GB), C6G(H6GA,H6GB), C8H(H8HA,H8HB), C1T(H1TA,H1TB), C2T(H2TA,H2TB),
  C3T(H3TA,H3TB), C5T(H5TA,H5TB), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C9T(H9TA,
 H9TB), C10T(H10A,H10B), C11T(H11A,H11B), C13T(H13A,H13B), C14T(H14A,H14B),
 C15T(H15A,H15B)
8.c Idealised Me refined as rotating group:
 C4T(H4TA,H4TB,H4TC), C8T(H8TA,H8TB,H8TC), C12T(H12A,H12B,H12C), C16T(H16A,
 H16B,H16C), C1SB(H1SA,H1SC,H1SD), C1S(H1SE,H1SF,H1SG), C2S(H2SA,H2SB,H2SC)
8.d Idealised tetrahedral OH refined as rotating group:
 O1SB(H1SB), O1S(H1S), O2S(H2S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.4906(2) 0.3851(2) 0.4320(2) 0.0539(11) Uani 1 1 d D U . . .
N1A N 0.4788(2) 0.4540(2) 0.3470(2) 0.0401(10) Uani 1 1 d D U . . .
N2A N 0.4175(2) 0.3653(2) 0.3490(2) 0.0393(10) Uani 1 1 d D U . . .
C1A C 0.4504(3) 0.4468(3) 0.2833(2) 0.0393(11) Uani 1 1 d D U . . .
H1A H 0.4813 0.4201 0.2574 0.047 Uiso 1 1 calc R . . . .
C2A C 0.3897(3) 0.4064(3) 0.2993(2) 0.0367(11) Uani 1 1 d D U . . .
H2A H 0.3555 0.4350 0.3188 0.044 Uiso 1 1 calc R . . . .
C3A C 0.3610(3) 0.3776(3) 0.2398(3) 0.0462(13) Uani 1 1 d D U . . .
H3AA H 0.3220 0.3506 0.2499 0.055 Uiso 1 1 calc R . . . .
H3AB H 0.3945 0.3506 0.2180 0.055 Uiso 1 1 calc R . . . .
C4A C 0.3407(3) 0.4346(3) 0.1979(3) 0.0498(15) Uani 1 1 d D U . . .
H4AA H 0.3225 0.4181 0.1576 0.060 Uiso 1 1 calc R . . . .
H4AB H 0.3053 0.4592 0.2194 0.060 Uiso 1 1 calc R . . . .
C5A C 0.3989(3) 0.4798(3) 0.1835(3) 0.0513(15) Uani 1 1 d D U . . .
H5AA H 0.3828 0.5165 0.1580 0.062 Uiso 1 1 calc R . . . .
H5AB H 0.4325 0.4565 0.1583 0.062 Uiso 1 1 calc R . . . .
C6A C 0.4314(3) 0.5054(3) 0.2452(3) 0.0441(13) Uani 1 1 d D U . . .
H6AA H 0.4712 0.5314 0.2352 0.053 Uiso 1 1 calc R . . . .
H6AB H 0.3997 0.5324 0.2691 0.053 Uiso 1 1 calc R . . . .
C7A C 0.4650(3) 0.3998(3) 0.3814(3) 0.0396(12) Uani 1 1 d D U . . .
C8B C 0.3816(3) 0.3130(3) 0.3799(3) 0.0431(13) Uani 1 1 d D U . . .
H8BA H 0.3758 0.2777 0.3490 0.052 Uiso 1 1 calc R . . . .
H8BB H 0.4091 0.2964 0.4150 0.052 Uiso 1 1 calc R . . . .
O1H O 0.5828(2) 0.5966(2) 0.2815(2) 0.0469(10) Uani 1 1 d D U . . .
N2H N 0.5381(2) 0.6653(2) 0.3570(2) 0.0402(10) Uani 1 1 d D U . . .
N1H N 0.5188(2) 0.5602(2) 0.3651(2) 0.0374(10) Uani 1 1 d D U . . .
C2H C 0.4843(3) 0.6577(3) 0.4031(3) 0.0365(11) Uani 1 1 d D U . . .
H2H H 0.4410 0.6595 0.3800 0.044 Uiso 1 1 calc R . . . .
C1H C 0.4962(3) 0.5885(2) 0.4245(2) 0.0371(11) Uani 1 1 d D U . . .
H1H H 0.5339 0.5883 0.4552 0.044 Uiso 1 1 calc R . . . .
C6H C 0.4356(3) 0.5620(3) 0.4573(3) 0.0417(12) Uani 1 1 d D U . . .
H6HA H 0.4436 0.5172 0.4712 0.050 Uiso 1 1 calc R . . . .
H6HB H 0.3970 0.5624 0.4283 0.050 Uiso 1 1 calc R . . . .
C5H C 0.4224(3) 0.6056(3) 0.5149(3) 0.0485(14) Uani 1 1 d D U . . .
H5HA H 0.4581 0.5989 0.5464 0.058 Uiso 1 1 calc R . . . .
H5HB H 0.3800 0.5926 0.5347 0.058 Uiso 1 1 calc R . . . .
C4H C 0.4189(3) 0.6776(3) 0.4982(3) 0.0463(14) Uani 1 1 d D U . . .
H4HA H 0.3784 0.6857 0.4729 0.056 Uiso 1 1 calc R . . . .
H4HB H 0.4154 0.7029 0.5378 0.056 Uiso 1 1 calc R . . . .
C3H C 0.4798(3) 0.7011(3) 0.4606(3) 0.0439(13) Uani 1 1 d D U . . .
H3HA H 0.4740 0.7464 0.4476 0.053 Uiso 1 1 calc R . . . .
H3HB H 0.5205 0.6976 0.4866 0.053 Uiso 1 1 calc R . . . .
C7H C 0.5499(2) 0.6061(3) 0.3296(3) 0.0391(11) Uani 1 1 d D U . . .
C8A C 0.5365(3) 0.4931(3) 0.3596(3) 0.0440(13) Uani 1 1 d D U . . .
H8AA H 0.5689 0.4877 0.3249 0.053 Uiso 1 1 calc R . . . .
H8AB H 0.5576 0.4785 0.3994 0.053 Uiso 1 1 calc R . . . .
O1B O 0.2557(2) 0.28325(17) 0.32362(19) 0.0436(8) Uani 1 1 d D U . . .
N1B N 0.2104(2) 0.3558(2) 0.3957(2) 0.0384(10) Uani 1 1 d D U . . .
N2B N 0.3174(2) 0.3299(2) 0.4046(2) 0.0395(10) Uani 1 1 d D U . . .
C1B C 0.2318(3) 0.3784(2) 0.4575(2) 0.0407(12) Uani 1 1 d D U . . .
H1B H 0.2242 0.3433 0.4890 0.049 Uiso 1 1 calc R . . . .
C2B C 0.3061(3) 0.3850(3) 0.4467(2) 0.0388(11) Uani 1 1 d D U . . .
H2B H 0.3148 0.4256 0.4227 0.047 Uiso 1 1 calc R . . . .
C3B C 0.3410(4) 0.3886(3) 0.5101(3) 0.0525(15) Uani 1 1 d D U . . .
H3BA H 0.3896 0.3919 0.5042 0.063 Uiso 1 1 calc R . . . .
H3BB H 0.3314 0.3498 0.5357 0.063 Uiso 1 1 calc R . . . .
C4B C 0.3139(4) 0.4491(3) 0.5429(3) 0.0568(17) Uani 1 1 d D U . . .
H4BA H 0.3332 0.4519 0.5860 0.068 Uiso 1 1 calc R . . . .
H4BB H 0.3288 0.4874 0.5190 0.068 Uiso 1 1 calc R . . . .
C5B C 0.2388(4) 0.4509(3) 0.5483(3) 0.0561(16) Uani 1 1 d D U . . .
H5BA H 0.2252 0.4930 0.5661 0.067 Uiso 1 1 calc R . . . .
H5BB H 0.2243 0.4171 0.5783 0.067 Uiso 1 1 calc R . . . .
C6B C 0.2033(3) 0.4408(3) 0.4844(3) 0.0469(13) Uani 1 1 d D U . . .
H6BA H 0.1548 0.4370 0.4906 0.056 Uiso 1 1 calc R . . . .
H6BB H 0.2122 0.4772 0.4555 0.056 Uiso 1 1 calc R . . . .
C7B C 0.2606(3) 0.3187(2) 0.3697(2) 0.0384(11) Uani 1 1 d D U . . .
C8C C 0.1412(3) 0.3394(3) 0.3834(3) 0.0453(13) Uani 1 1 d D U . . .
H8CA H 0.1390 0.3056 0.3504 0.054 Uiso 1 1 calc R . . . .
H8CB H 0.1208 0.3222 0.4225 0.054 Uiso 1 1 calc R . . . .
O1C O 0.0319(3) 0.4002(2) 0.4471(3) 0.0607(13) Uani 1 1 d D U . . .
N1C N 0.1050(2) 0.3951(2) 0.3626(2) 0.0418(10) Uani 1 1 d D U . . .
N2C N 0.0140(2) 0.4552(2) 0.3528(3) 0.0468(12) Uani 1 1 d D U . . .
C1C C 0.0992(3) 0.4119(3) 0.2958(3) 0.0412(12) Uani 1 1 d D U . . .
H1C H 0.0729 0.3777 0.2741 0.049 Uiso 1 1 calc R . . . .
C2C C 0.0568(3) 0.4723(3) 0.2998(3) 0.0391(12) Uani 1 1 d D U . . .
H2C H 0.0855 0.5092 0.3126 0.047 Uiso 1 1 calc R . . . .
C3C C 0.0278(3) 0.4863(3) 0.2355(3) 0.0495(14) Uani 1 1 d D U . . .
H3CA H -0.0016 0.5243 0.2375 0.059 Uiso 1 1 calc R . . . .
H3CB H 0.0017 0.4491 0.2203 0.059 Uiso 1 1 calc R . . . .
C4C C 0.0868(3) 0.4992(3) 0.1912(3) 0.0480(14) Uani 1 1 d D U . . .
H4CA H 0.0700 0.5062 0.1477 0.058 Uiso 1 1 calc R . . . .
H4CB H 0.1096 0.5390 0.2050 0.058 Uiso 1 1 calc R . . . .
C5C C 0.1370(3) 0.4437(3) 0.1905(3) 0.0486(14) Uani 1 1 d D U . . .
H5CA H 0.1756 0.4563 0.1645 0.058 Uiso 1 1 calc R . . . .
H5CB H 0.1162 0.4057 0.1703 0.058 Uiso 1 1 calc R . . . .
C6C C 0.1611(3) 0.4249(3) 0.2571(3) 0.0415(12) Uani 1 1 d D U . . .
H6CA H 0.1893 0.3860 0.2551 0.050 Uiso 1 1 calc R . . . .
H6CB H 0.1872 0.4603 0.2761 0.050 Uiso 1 1 calc R . . . .
C7C C 0.0486(3) 0.4151(3) 0.3928(3) 0.0474(13) Uani 1 1 d D U . . .
C8D C -0.0387(3) 0.4961(3) 0.3776(4) 0.0518(16) Uani 1 1 d D U . . .
H8DA H -0.0757 0.4961 0.3468 0.062 Uiso 1 1 calc R . . . .
H8DB H -0.0554 0.4766 0.4173 0.062 Uiso 1 1 calc R . . . .
O1D O -0.0687(2) 0.6045(2) 0.3000(2) 0.0477(10) Uani 1 1 d D U . . .
N1D N 0.0036(2) 0.6626(2) 0.3634(2) 0.0350(9) Uani 1 1 d D U . . .
N2D N -0.0207(2) 0.5617(2) 0.3905(2) 0.0431(11) Uani 1 1 d D U . . .
C1D C 0.0297(3) 0.6542(3) 0.4270(2) 0.0363(11) Uani 1 1 d D U . . .
H1D H -0.0053 0.6669 0.4581 0.044 Uiso 1 1 calc R . . . .
C2D C 0.0374(3) 0.5813(3) 0.4286(2) 0.0396(12) Uani 1 1 d D U . . .
H2D H 0.0784 0.5696 0.4046 0.048 Uiso 1 1 calc R . . . .
C3D C 0.0457(3) 0.5591(3) 0.4965(3) 0.0511(15) Uani 1 1 d D U . . .
H3DA H 0.0494 0.5117 0.4986 0.061 Uiso 1 1 calc R . . . .
H3DB H 0.0076 0.5729 0.5227 0.061 Uiso 1 1 calc R . . . .
C4D C 0.1102(4) 0.5911(3) 0.5195(3) 0.0528(15) Uani 1 1 d D U . . .
H4DA H 0.1172 0.5799 0.5646 0.063 Uiso 1 1 calc R . . . .
H4DB H 0.1479 0.5735 0.4951 0.063 Uiso 1 1 calc R . . . .
C5D C 0.1101(4) 0.6647(3) 0.5130(3) 0.0521(15) Uani 1 1 d D U . . .
H5DA H 0.1543 0.6815 0.5249 0.063 Uiso 1 1 calc R . . . .
H5DB H 0.0771 0.6830 0.5426 0.063 Uiso 1 1 calc R . . . .
C6D C 0.0936(3) 0.6866(3) 0.4452(3) 0.0409(12) Uani 1 1 d D U . . .
H6DA H 0.0884 0.7339 0.4437 0.049 Uiso 1 1 calc R . . . .
H6DB H 0.1295 0.6741 0.4158 0.049 Uiso 1 1 calc R . . . .
C7D C -0.0323(2) 0.6091(3) 0.3467(3) 0.0402(11) Uani 1 1 d D U . . .
C8E C -0.0152(3) 0.7253(3) 0.3389(3) 0.0373(11) Uani 1 1 d D U . . .
H8EA H -0.0501 0.7200 0.3064 0.045 Uiso 1 1 calc R . . . .
H8EB H -0.0337 0.7517 0.3737 0.045 Uiso 1 1 calc R . . . .
O1E O 0.0345(2) 0.8493(2) 0.3744(2) 0.0444(9) Uani 1 1 d D U . . .
N1E N 0.0410(2) 0.7578(2) 0.3116(2) 0.0348(9) Uani 1 1 d D U . . .
N2E N 0.0947(2) 0.8461(2) 0.2802(2) 0.0384(10) Uani 1 1 d D U . . .
C1E C 0.0597(3) 0.7469(3) 0.2458(2) 0.0390(12) Uani 1 1 d D U . . .
H1E H 0.0228 0.7623 0.2181 0.047 Uiso 1 1 calc R . . . .
C2E C 0.1176(3) 0.7940(3) 0.2396(3) 0.0405(12) Uani 1 1 d D U . . .
H2E H 0.1578 0.7741 0.2593 0.049 Uiso 1 1 calc R . . . .
C3E C 0.1322(5) 0.8066(3) 0.1701(3) 0.065(2) Uani 1 1 d D U . . .
H3EA H 0.1694 0.8374 0.1655 0.077 Uiso 1 1 calc R . . . .
H3EB H 0.0927 0.8245 0.1485 0.077 Uiso 1 1 calc R . . . .
C4E C 0.1510(6) 0.7405(4) 0.1420(4) 0.087(3) Uani 1 1 d D U . . .
H4EA H 0.1584 0.7453 0.0959 0.105 Uiso 1 1 calc R . . . .
H4EB H 0.1932 0.7260 0.1611 0.105 Uiso 1 1 calc R . . . .
C5E C 0.0976(6) 0.6885(4) 0.1529(4) 0.083(3) Uani 1 1 d D U . . .
H5EA H 0.1139 0.6469 0.1362 0.100 Uiso 1 1 calc R . . . .
H5EB H 0.0571 0.7001 0.1291 0.100 Uiso 1 1 calc R . . . .
C6E C 0.0799(4) 0.6803(3) 0.2239(3) 0.0516(16) Uani 1 1 d D U . . .
H6EA H 0.0428 0.6496 0.2292 0.062 Uiso 1 1 calc R . . . .
H6EB H 0.1186 0.6646 0.2482 0.062 Uiso 1 1 calc R . . . .
C7E C 0.0548(3) 0.8206(2) 0.3272(3) 0.0367(11) Uani 1 1 d D U . . .
C8F C 0.1312(3) 0.9050(3) 0.2917(3) 0.0414(12) Uani 1 1 d D U . . .
H8FA H 0.1051 0.9320 0.3212 0.050 Uiso 1 1 calc R . . . .
H8FB H 0.1349 0.9288 0.2513 0.050 Uiso 1 1 calc R . . . .
O1F O 0.2539(2) 0.9054(2) 0.22260(19) 0.0480(9) Uani 1 1 d D U . . .
N1F N 0.3041(2) 0.8672(2) 0.3141(2) 0.0397(10) Uani 1 1 d D U . . .
N2F N 0.1975(2) 0.8968(2) 0.3178(2) 0.0383(9) Uani 1 1 d D U . . .
C1F C 0.2859(3) 0.8700(3) 0.3806(3) 0.0419(12) Uani 1 1 d D U . . .
H1F H 0.2954 0.9144 0.3961 0.050 Uiso 1 1 calc R . . . .
C2F C 0.2114(3) 0.8620(3) 0.3772(2) 0.0391(12) Uani 1 1 d D U . . .
H2F H 0.2011 0.8155 0.3707 0.047 Uiso 1 1 calc R . . . .
C3F C 0.1797(3) 0.8835(3) 0.4382(3) 0.0504(14) Uani 1 1 d D U . . .
H3FA H 0.1310 0.8785 0.4359 0.060 Uiso 1 1 calc R . . . .
H3FB H 0.1901 0.9292 0.4466 0.060 Uiso 1 1 calc R . . . .
C4F C 0.2085(4) 0.8404(4) 0.4912(3) 0.0607(18) Uani 1 1 d D U . . .
H4FA H 0.1925 0.8561 0.5327 0.073 Uiso 1 1 calc R . . . .
H4FB H 0.1921 0.7959 0.4855 0.073 Uiso 1 1 calc R . . . .
C5F C 0.2844(4) 0.8397(4) 0.4914(3) 0.0636(19) Uani 1 1 d D U . . .
H5FA H 0.2997 0.8080 0.5232 0.076 Uiso 1 1 calc R . . . .
H5FB H 0.3005 0.8826 0.5049 0.076 Uiso 1 1 calc R . . . .
C6F C 0.3159(3) 0.8231(3) 0.4270(3) 0.0521(15) Uani 1 1 d D U . . .
H6FA H 0.3647 0.8282 0.4287 0.063 Uiso 1 1 calc R . . . .
H6FB H 0.3054 0.7783 0.4148 0.063 Uiso 1 1 calc R . . . .
C7F C 0.2515(3) 0.8905(2) 0.2784(2) 0.0388(10) Uani 1 1 d D U . . .
C8G C 0.3718(3) 0.8751(3) 0.2921(3) 0.0460(13) Uani 1 1 d D U . . .
H8GA H 0.3713 0.8958 0.2499 0.055 Uiso 1 1 calc R . . . .
H8GB H 0.3958 0.9040 0.3215 0.055 Uiso 1 1 calc R . . . .
O1G O 0.4858(2) 0.8385(2) 0.3640(2) 0.0504(10) Uani 1 1 d D U . . .
N1G N 0.4061(2) 0.8156(2) 0.2880(3) 0.0428(11) Uani 1 1 d D U . . .
N2G N 0.4975(2) 0.7547(2) 0.2920(3) 0.0431(11) Uani 1 1 d D U . . .
C1G C 0.4077(3) 0.7782(3) 0.2301(3) 0.0432(12) Uani 1 1 d D U . . .
H1G H 0.4319 0.8036 0.1972 0.052 Uiso 1 1 calc R . . . .
C2G C 0.4513(3) 0.7215(3) 0.2493(3) 0.0417(12) Uani 1 1 d D U . . .
H2G H 0.4242 0.6904 0.2744 0.050 Uiso 1 1 calc R . . . .
C3G C 0.4771(3) 0.6880(3) 0.1906(3) 0.0517(15) Uani 1 1 d D U . . .
H3GA H 0.5070 0.6521 0.2022 0.062 Uiso 1 1 calc R . . . .
H3GB H 0.5017 0.7185 0.1633 0.062 Uiso 1 1 calc R . . . .
C4G C 0.4145(4) 0.6626(4) 0.1562(3) 0.0573(16) Uani 1 1 d D U . . .
H4GA H 0.4281 0.6422 0.1159 0.069 Uiso 1 1 calc R . . . .
H4GB H 0.3934 0.6291 0.1827 0.069 Uiso 1 1 calc R . . . .
C5G C 0.3630(4) 0.7154(4) 0.1419(3) 0.0589(17) Uani 1 1 d D U . . .
H5GA H 0.3228 0.6952 0.1238 0.071 Uiso 1 1 calc R . . . .
H5GB H 0.3814 0.7450 0.1097 0.071 Uiso 1 1 calc R . . . .
C6G C 0.3433(3) 0.7545(3) 0.2013(3) 0.0494(14) Uani 1 1 d D U . . .
H6GA H 0.3146 0.7912 0.1895 0.059 Uiso 1 1 calc R . . . .
H6GB H 0.3190 0.7270 0.2318 0.059 Uiso 1 1 calc R . . . .
C7G C 0.4652(3) 0.8061(3) 0.3199(3) 0.0434(12) Uani 1 1 d D U . . .
C8H C 0.5532(3) 0.7246(3) 0.3231(3) 0.0439(13) Uani 1 1 d D U . . .
H8HA H 0.5724 0.7557 0.3535 0.053 Uiso 1 1 calc R . . . .
H8HB H 0.5875 0.7153 0.2909 0.053 Uiso 1 1 calc R . . . .
N1T N 0.2392(2) 0.1060(2) 0.2647(2) 0.0339(8) Uani 1 1 d . U . . .
C1T C 0.2710(3) 0.1649(3) 0.2336(3) 0.0426(12) Uani 1 1 d D U . . .
H1TA H 0.2865 0.1942 0.2674 0.051 Uiso 1 1 calc R . . . .
H1TB H 0.3105 0.1506 0.2097 0.051 Uiso 1 1 calc R . . . .
C2T C 0.2272(3) 0.2023(3) 0.1897(3) 0.0443(13) Uani 1 1 d D U . . .
H2TA H 0.2057 0.1720 0.1599 0.053 Uiso 1 1 calc R . . . .
H2TB H 0.1918 0.2232 0.2147 0.053 Uiso 1 1 calc R . . . .
C3T C 0.2623(4) 0.2518(3) 0.1529(3) 0.0554(15) Uani 1 1 d D U . . .
H3TA H 0.2918 0.2298 0.1224 0.067 Uiso 1 1 calc R . . . .
H3TB H 0.2910 0.2762 0.1823 0.067 Uiso 1 1 calc R . . . .
C4T C 0.2214(5) 0.2987(3) 0.1172(3) 0.065(2) Uani 1 1 d D U . . .
H4TA H 0.2027 0.2778 0.0796 0.098 Uiso 1 1 calc GR . . . .
H4TB H 0.2491 0.3350 0.1040 0.098 Uiso 1 1 calc GR . . . .
H4TC H 0.1853 0.3143 0.1442 0.098 Uiso 1 1 calc GR . . . .
C5T C 0.2937(3) 0.0709(3) 0.3030(3) 0.0450(13) Uani 1 1 d D U . . .
H5TA H 0.2744 0.0311 0.3210 0.054 Uiso 1 1 calc R . . . .
H5TB H 0.3295 0.0579 0.2736 0.054 Uiso 1 1 calc R . . . .
C6T C 0.3238(3) 0.1087(4) 0.3556(3) 0.0585(17) Uani 1 1 d D U . . .
H6TA H 0.3458 0.1472 0.3378 0.070 Uiso 1 1 calc R . . . .
H6TB H 0.2882 0.1235 0.3844 0.070 Uiso 1 1 calc R . . . .
C7T C 0.3730(4) 0.0709(5) 0.3923(4) 0.080(3) Uani 1 1 d D U . . .
H7TA H 0.3493 0.0333 0.4100 0.096 Uiso 1 1 calc R . . . .
H7TB H 0.4059 0.0541 0.3617 0.096 Uiso 1 1 calc R . . . .
C8T C 0.4093(6) 0.0999(7) 0.4431(5) 0.105(4) Uani 1 1 d D U . . .
H8TA H 0.4359 0.1356 0.4267 0.158 Uiso 1 1 calc GR . . . .
H8TB H 0.4385 0.0678 0.4624 0.158 Uiso 1 1 calc GR . . . .
H8TC H 0.3782 0.1161 0.4750 0.158 Uiso 1 1 calc GR . . . .
C9T C 0.1829(3) 0.1267(3) 0.3063(3) 0.0466(13) Uani 1 1 d D U . . .
H9TA H 0.1470 0.1435 0.2789 0.056 Uiso 1 1 calc R . . . .
H9TB H 0.1984 0.1628 0.3330 0.056 Uiso 1 1 calc R . . . .
C10T C 0.1540(3) 0.0761(3) 0.3488(3) 0.0515(15) Uani 1 1 d D U . . .
H10A H 0.1485 0.0359 0.3243 0.062 Uiso 1 1 calc R . . . .
H10B H 0.1857 0.0673 0.3836 0.062 Uiso 1 1 calc R . . . .
C11T C 0.0883(3) 0.0947(4) 0.3768(3) 0.0573(17) Uani 1 1 d D U . . .
H11A H 0.0927 0.1379 0.3959 0.069 Uiso 1 1 calc R . . . .
H11B H 0.0555 0.0979 0.3421 0.069 Uiso 1 1 calc R . . . .
C12T C 0.0619(4) 0.0505(5) 0.4254(4) 0.069(2) Uani 1 1 d D U . . .
H12A H 0.0601 0.0068 0.4082 0.104 Uiso 1 1 calc GR . . . .
H12B H 0.0171 0.0642 0.4375 0.104 Uiso 1 1 calc GR . . . .
H12C H 0.0908 0.0512 0.4626 0.104 Uiso 1 1 calc GR . . . .
C13T C 0.2165(3) 0.0589(3) 0.2141(3) 0.0438(12) Uani 1 1 d D U . . .
H13A H 0.2038 0.0184 0.2355 0.053 Uiso 1 1 calc R . . . .
H13B H 0.1758 0.0766 0.1944 0.053 Uiso 1 1 calc R . . . .
C14T C 0.2640(3) 0.0423(3) 0.1617(3) 0.0492(14) Uani 1 1 d D U . . .
H14A H 0.2822 0.0825 0.1435 0.059 Uiso 1 1 calc R . . . .
H14B H 0.3014 0.0173 0.1794 0.059 Uiso 1 1 calc R . . . .
C15T C 0.2314(4) 0.0041(3) 0.1102(3) 0.0526(16) Uani 1 1 d D U . . .
H15A H 0.2073 -0.0324 0.1296 0.063 Uiso 1 1 calc R . . . .
H15B H 0.1982 0.0317 0.0888 0.063 Uiso 1 1 calc R . . . .
C16T C 0.2777(5) -0.0216(4) 0.0616(4) 0.069(2) Uani 1 1 d D U . . .
H16A H 0.3039 -0.0566 0.0800 0.104 Uiso 1 1 calc GR . . . .
H16B H 0.3074 0.0127 0.0474 0.104 Uiso 1 1 calc GR . . . .
H16C H 0.2523 -0.0380 0.0255 0.104 Uiso 1 1 calc GR . . . .
O1SB O 0.676(2) 0.2761(16) 0.535(2) 0.094(12) Uani 0.35(5) 1 d D U P A 2
H1SB H 0.6359 0.2828 0.5275 0.141 Uiso 0.35(5) 1 calc GR . P A 2
C1SB C 0.716(4) 0.313(3) 0.492(2) 0.107(15) Uani 0.35(5) 1 d D U P A 2
H1SA H 0.6876 0.3392 0.4646 0.160 Uiso 0.35(5) 1 calc GR . P A 2
H1SC H 0.7432 0.2844 0.4658 0.160 Uiso 0.35(5) 1 calc GR . P A 2
H1SD H 0.7457 0.3418 0.5161 0.160 Uiso 0.35(5) 1 calc GR . P A 2
O1S O 0.6967(10) 0.3058(18) 0.5404(7) 0.103(9) Uani 0.65(5) 1 d D U P A 1
H1S H 0.6601 0.3165 0.5244 0.155 Uiso 0.65(5) 1 calc GR . P A 1
C1S C 0.7453(12) 0.2987(8) 0.4908(8) 0.071(5) Uani 0.65(5) 1 d D U P A 1
H1SE H 0.7486 0.3389 0.4669 0.107 Uiso 0.65(5) 1 calc GR . P A 1
H1SF H 0.7317 0.2639 0.4623 0.107 Uiso 0.65(5) 1 calc GR . P A 1
H1SG H 0.7884 0.2884 0.5095 0.107 Uiso 0.65(5) 1 calc GR . P A 1
O2S O 0.5627(5) 0.2975(4) 0.4961(4) 0.091(3) Uani 0.75 1 d D U P B 1
H2S H 0.5467 0.3271 0.4737 0.136 Uiso 0.75 1 calc DGR . P B 1
C2S C 0.5151(9) 0.2441(7) 0.4999(8) 0.114(6) Uani 0.75 1 d D U P B 1
H2SA H 0.4941 0.2378 0.4585 0.172 Uiso 0.75 1 calc GR . P B 1
H2SB H 0.4811 0.2541 0.5315 0.172 Uiso 0.75 1 calc GR . P B 1
H2SC H 0.5385 0.2047 0.5122 0.172 Uiso 0.75 1 calc GR . P B 1
Re1I Re 0.25347(3) 0.61178(3) 0.32019(9) 0.0592(3) Uani 0.597(4) 1 d D U P C 1
O1I O 0.2424(8) 0.5958(6) 0.2418(4) 0.113(4) Uani 0.597(4) 1 d D U P C 1
O2I O 0.2228(6) 0.6900(5) 0.3289(7) 0.079(3) Uani 0.597(4) 1 d D U P C 1
O3I O 0.2082(7) 0.5632(6) 0.3652(7) 0.109(4) Uani 0.597(4) 1 d D U P C 1
O4I O 0.3353(5) 0.6162(7) 0.3343(6) 0.083(3) Uani 0.597(4) 1 d D U P C 1
Re1K Re 0.25848(4) 0.62037(7) 0.35365(12) 0.0560(5) Uani 0.403(4) 1 d D U P C 2
O1K O 0.2675(8) 0.6178(10) 0.4333(6) 0.100(5) Uani 0.403(4) 1 d D U P C 2
O2K O 0.2415(12) 0.7001(7) 0.3375(13) 0.115(8) Uani 0.403(4) 1 d D U P C 2
O3K O 0.3274(8) 0.6016(12) 0.3147(9) 0.097(5) Uani 0.403(4) 1 d D U P C 2
O4K O 0.1876(7) 0.5814(9) 0.3329(8) 0.094(5) Uani 0.403(4) 1 d D U P C 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
O1A C7A 1.225(7) . ?
N1A C1A 1.469(6) . ?
N1A C7A 1.370(7) . ?
N1A C8A 1.444(7) . ?
N2A C2A 1.465(7) . ?
N2A C7A 1.379(7) . ?
N2A C8B 1.461(7) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.523(7) . ?
C1A C6A 1.509(8) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.507(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.536(9) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.532(9) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.552(8) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B N2B 1.439(8) . ?
O1H C7H 1.230(7) . ?
N2H C2H 1.466(7) . ?
N2H C7H 1.379(7) . ?
N2H C8H 1.459(8) . ?
N1H C1H 1.459(7) . ?
N1H C7H 1.367(7) . ?
N1H C8A 1.445(7) . ?
C2H H2H 1.0000 . ?
C2H C1H 1.526(7) . ?
C2H C3H 1.516(7) . ?
C1H H1H 1.0000 . ?
C1H C6H 1.509(7) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C6H C5H 1.541(8) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C5H C4H 1.541(8) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C4H C3H 1.540(8) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
O1B C7B 1.226(6) . ?
N1B C1B 1.454(7) . ?
N1B C7B 1.386(7) . ?
N1B C8C 1.458(7) . ?
N2B C2B 1.468(7) . ?
N2B C7B 1.383(7) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.522(8) . ?
C1B C6B 1.528(7) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.516(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.539(8) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.519(10) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.542(8) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C N1C 1.438(8) . ?
O1C C7C 1.234(7) . ?
N1C C1C 1.459(7) . ?
N1C C7C 1.368(7) . ?
N2C C2C 1.458(7) . ?
N2C C7C 1.377(8) . ?
N2C C8D 1.458(7) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.522(7) . ?
C1C C6C 1.517(8) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.505(8) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.537(9) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.535(8) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.539(8) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D N2D 1.440(8) . ?
O1D C7D 1.232(7) . ?
N1D C1D 1.455(6) . ?
N1D C7D 1.375(7) . ?
N1D C8E 1.452(7) . ?
N2D C2D 1.477(7) . ?
N2D C7D 1.372(7) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.526(7) . ?
C1D C6D 1.503(8) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.516(7) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.540(9) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.536(9) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.538(8) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
C8E N1E 1.442(7) . ?
O1E C7E 1.232(6) . ?
N1E C1E 1.458(6) . ?
N1E C7E 1.376(7) . ?
N2E C2E 1.458(7) . ?
N2E C7E 1.382(7) . ?
N2E C8F 1.451(7) . ?
C1E H1E 1.0000 . ?
C1E C2E 1.529(7) . ?
C1E C6E 1.515(8) . ?
C2E H2E 1.0000 . ?
C2E C3E 1.520(8) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.546(10) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.543(10) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C6E 1.551(9) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C8F N2F 1.456(7) . ?
O1F C7F 1.219(6) . ?
N1F C1F 1.452(7) . ?
N1F C7F 1.389(6) . ?
N1F C8G 1.451(7) . ?
N2F C2F 1.476(7) . ?
N2F C7F 1.378(7) . ?
C1F H1F 1.0000 . ?
C1F C2F 1.514(7) . ?
C1F C6F 1.509(8) . ?
C2F H2F 1.0000 . ?
C2F C3F 1.505(7) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.547(9) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C4F C5F 1.529(10) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C6F 1.541(9) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
C8G N1G 1.422(7) . ?
O1G C7G 1.222(7) . ?
N1G C1G 1.452(8) . ?
N1G C7G 1.382(7) . ?
N2G C2G 1.469(7) . ?
N2G C7G 1.383(7) . ?
N2G C8H 1.445(7) . ?
C1G H1G 1.0000 . ?
C1G C2G 1.526(7) . ?
C1G C6G 1.516(8) . ?
C2G H2G 1.0000 . ?
C2G C3G 1.514(8) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3G C4G 1.551(9) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C4G C5G 1.541(9) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C6G 1.547(9) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
N1T C1T 1.532(7) . ?
N1T C5T 1.549(7) . ?
N1T C9T 1.499(7) . ?
N1T C13T 1.522(7) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.498(8) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.473(9) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.484(9) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.489(9) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.484(9) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.433(11) . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.502(9) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C10T C11T 1.501(8) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C11T C12T 1.477(10) . ?
C12T H12A 0.9800 . ?
C12T H12B 0.9800 . ?
C12T H12C 0.9800 . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C13T C14T 1.503(8) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C14T C15T 1.500(8) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C15T C16T 1.486(9) . ?
C16T H16A 0.9800 . ?
C16T H16B 0.9800 . ?
C16T H16C 0.9800 . ?
O1SB H1SB 0.8400 . ?
O1SB C1SB 1.446(16) . ?
C1SB H1SA 0.9800 . ?
C1SB H1SC 0.9800 . ?
C1SB H1SD 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.441(14) . ?
C1S H1SE 0.9800 . ?
C1S H1SF 0.9800 . ?
C1S H1SG 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C2S 1.472(15) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
Re1I O1I 1.705(9) . ?
Re1I O2I 1.750(9) . ?
Re1I O3I 1.661(9) . ?
Re1I O4I 1.679(9) . ?
Re1K O1K 1.693(12) . ?
Re1K O2K 1.727(14) . ?
Re1K O3K 1.662(13) . ?
Re1K O4K 1.702(12) . ?

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
C7A N1A C1A 108.9(4) . . ?
C7A N1A C8A 121.9(5) . . ?
C8A N1A C1A 122.7(5) . . ?
C7A N2A C2A 108.6(4) . . ?
C7A N2A C8B 120.7(5) . . ?
C8B N2A C2A 124.4(4) . . ?
N1A C1A H1A 108.3 . . ?
N1A C1A C2A 99.6(4) . . ?
N1A C1A C6A 120.4(5) . . ?
C2A C1A H1A 108.3 . . ?
C6A C1A H1A 108.3 . . ?
C6A C1A C2A 111.1(5) . . ?
N2A C2A C1A 100.0(4) . . ?
N2A C2A H2A 108.4 . . ?
N2A C2A C3A 120.8(5) . . ?
C1A C2A H2A 108.4 . . ?
C3A C2A C1A 110.1(4) . . ?
C3A C2A H2A 108.4 . . ?
C2A C3A H3AA 110.5 . . ?
C2A C3A H3AB 110.5 . . ?
C2A C3A C4A 106.0(5) . . ?
H3AA C3A H3AB 108.7 . . ?
C4A C3A H3AA 110.5 . . ?
C4A C3A H3AB 110.5 . . ?
C3A C4A H4AA 109.1 . . ?
C3A C4A H4AB 109.1 . . ?
H4AA C4A H4AB 107.8 . . ?
C5A C4A C3A 112.6(5) . . ?
C5A C4A H4AA 109.1 . . ?
C5A C4A H4AB 109.1 . . ?
C4A C5A H5AA 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
C4A C5A C6A 111.5(5) . . ?
H5AA C5A H5AB 108.0 . . ?
C6A C5A H5AA 109.3 . . ?
C6A C5A H5AB 109.3 . . ?
C1A C6A C5A 106.2(5) . . ?
C1A C6A H6AA 110.5 . . ?
C1A C6A H6AB 110.5 . . ?
C5A C6A H6AA 110.5 . . ?
C5A C6A H6AB 110.5 . . ?
H6AA C6A H6AB 108.7 . . ?
O1A C7A N1A 125.7(5) . . ?
O1A C7A N2A 126.6(5) . . ?
N1A C7A N2A 107.8(4) . . ?
N2A C8B H8BA 108.5 . . ?
N2A C8B H8BB 108.5 . . ?
H8BA C8B H8BB 107.5 . . ?
N2B C8B N2A 115.2(5) . . ?
N2B C8B H8BA 108.5 . . ?
N2B C8B H8BB 108.5 . . ?
C7H N2H C2H 108.0(4) . . ?
C7H N2H C8H 120.9(5) . . ?
C8H N2H C2H 124.9(4) . . ?
C7H N1H C1H 109.4(4) . . ?
C7H N1H C8A 121.3(5) . . ?
C8A N1H C1H 122.5(5) . . ?
N2H C2H H2H 108.4 . . ?
N2H C2H C1H 100.5(4) . . ?
N2H C2H C3H 120.8(5) . . ?
C1H C2H H2H 108.4 . . ?
C3H C2H H2H 108.4 . . ?
C3H C2H C1H 109.5(4) . . ?
N1H C1H C2H 100.1(4) . . ?
N1H C1H H1H 108.4 . . ?
N1H C1H C6H 120.0(4) . . ?
C2H C1H H1H 108.4 . . ?
C6H C1H C2H 110.7(5) . . ?
C6H C1H H1H 108.4 . . ?
C1H C6H H6HA 110.4 . . ?
C1H C6H H6HB 110.4 . . ?
C1H C6H C5H 106.7(4) . . ?
H6HA C6H H6HB 108.6 . . ?
C5H C6H H6HA 110.4 . . ?
C5H C6H H6HB 110.4 . . ?
C6H C5H H5HA 108.9 . . ?
C6H C5H H5HB 108.9 . . ?
C6H C5H C4H 113.6(5) . . ?
H5HA C5H H5HB 107.7 . . ?
C4H C5H H5HA 108.9 . . ?
C4H C5H H5HB 108.9 . . ?
C5H C4H H4HA 109.0 . . ?
C5H C4H H4HB 109.0 . . ?
H4HA C4H H4HB 107.8 . . ?
C3H C4H C5H 112.9(5) . . ?
C3H C4H H4HA 109.0 . . ?
C3H C4H H4HB 109.0 . . ?
C2H C3H C4H 105.8(4) . . ?
C2H C3H H3HA 110.6 . . ?
C2H C3H H3HB 110.6 . . ?
C4H C3H H3HA 110.6 . . ?
C4H C3H H3HB 110.6 . . ?
H3HA C3H H3HB 108.7 . . ?
O1H C7H N2H 125.6(5) . . ?
O1H C7H N1H 126.0(5) . . ?
N1H C7H N2H 108.4(4) . . ?
N1A C8A N1H 111.1(5) . . ?
N1A C8A H8AA 109.4 . . ?
N1A C8A H8AB 109.4 . . ?
N1H C8A H8AA 109.4 . . ?
N1H C8A H8AB 109.4 . . ?
H8AA C8A H8AB 108.0 . . ?
C1B N1B C8C 121.3(5) . . ?
C7B N1B C1B 108.6(4) . . ?
C7B N1B C8C 119.8(4) . . ?
C8B N2B C2B 123.5(5) . . ?
C7B N2B C8B 120.7(5) . . ?
C7B N2B C2B 109.0(4) . . ?
N1B C1B H1B 108.4 . . ?
N1B C1B C2B 100.8(4) . . ?
N1B C1B C6B 119.8(5) . . ?
C2B C1B H1B 108.4 . . ?
C2B C1B C6B 110.4(5) . . ?
C6B C1B H1B 108.4 . . ?
N2B C2B C1B 100.0(4) . . ?
N2B C2B H2B 109.0 . . ?
N2B C2B C3B 120.0(5) . . ?
C1B C2B H2B 109.0 . . ?
C3B C2B C1B 109.2(5) . . ?
C3B C2B H2B 109.0 . . ?
C2B C3B H3BA 110.6 . . ?
C2B C3B H3BB 110.6 . . ?
C2B C3B C4B 105.8(5) . . ?
H3BA C3B H3BB 108.7 . . ?
C4B C3B H3BA 110.6 . . ?
C4B C3B H3BB 110.6 . . ?
C3B C4B H4BA 108.7 . . ?
C3B C4B H4BB 108.7 . . ?
H4BA C4B H4BB 107.6 . . ?
C5B C4B C3B 114.1(6) . . ?
C5B C4B H4BA 108.7 . . ?
C5B C4B H4BB 108.7 . . ?
C4B C5B H5BA 109.0 . . ?
C4B C5B H5BB 109.0 . . ?
C4B C5B C6B 113.1(5) . . ?
H5BA C5B H5BB 107.8 . . ?
C6B C5B H5BA 109.0 . . ?
C6B C5B H5BB 109.0 . . ?
C1B C6B C5B 105.5(5) . . ?
C1B C6B H6BA 110.6 . . ?
C1B C6B H6BB 110.6 . . ?
C5B C6B H6BA 110.6 . . ?
C5B C6B H6BB 110.6 . . ?
H6BA C6B H6BB 108.8 . . ?
O1B C7B N1B 126.2(5) . . ?
O1B C7B N2B 126.3(5) . . ?
N2B C7B N1B 107.5(4) . . ?
N1B C8C H8CA 109.5 . . ?
N1B C8C H8CB 109.5 . . ?
H8CA C8C H8CB 108.1 . . ?
N1C C8C N1B 110.6(5) . . ?
N1C C8C H8CA 109.5 . . ?
N1C C8C H8CB 109.5 . . ?
C8C N1C C1C 121.9(5) . . ?
C7C N1C C8C 121.7(5) . . ?
C7C N1C C1C 108.1(5) . . ?
C2C N2C C8D 124.4(5) . . ?
C7C N2C C2C 108.6(4) . . ?
C7C N2C C8D 120.1(6) . . ?
N1C C1C H1C 108.4 . . ?
N1C C1C C2C 101.0(4) . . ?
N1C C1C C6C 119.9(5) . . ?
C2C C1C H1C 108.4 . . ?
C6C C1C H1C 108.4 . . ?
C6C C1C C2C 110.2(5) . . ?
N2C C2C C1C 99.9(4) . . ?
N2C C2C H2C 108.8 . . ?
N2C C2C C3C 120.6(5) . . ?
C1C C2C H2C 108.8 . . ?
C3C C2C C1C 109.2(4) . . ?
C3C C2C H2C 108.8 . . ?
C2C C3C H3CA 110.5 . . ?
C2C C3C H3CB 110.5 . . ?
C2C C3C C4C 106.4(5) . . ?
H3CA C3C H3CB 108.6 . . ?
C4C C3C H3CA 110.5 . . ?
C4C C3C H3CB 110.5 . . ?
C3C C4C H4CA 109.1 . . ?
C3C C4C H4CB 109.1 . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C C3C 112.6(5) . . ?
C5C C4C H4CA 109.1 . . ?
C5C C4C H4CB 109.1 . . ?
C4C C5C H5CA 109.0 . . ?
C4C C5C H5CB 109.0 . . ?
C4C C5C C6C 113.0(5) . . ?
H5CA C5C H5CB 107.8 . . ?
C6C C5C H5CA 109.0 . . ?
C6C C5C H5CB 109.0 . . ?
C1C C6C C5C 106.1(5) . . ?
C1C C6C H6CA 110.5 . . ?
C1C C6C H6CB 110.5 . . ?
C5C C6C H6CA 110.5 . . ?
C5C C6C H6CB 110.5 . . ?
H6CA C6C H6CB 108.7 . . ?
O1C C7C N1C 125.7(6) . . ?
O1C C7C N2C 125.7(6) . . ?
N1C C7C N2C 108.6(5) . . ?
N2C C8D H8DA 108.3 . . ?
N2C C8D H8DB 108.3 . . ?
H8DA C8D H8DB 107.4 . . ?
N2D C8D N2C 116.0(5) . . ?
N2D C8D H8DA 108.3 . . ?
N2D C8D H8DB 108.3 . . ?
C7D N1D C1D 109.3(4) . . ?
C7D N1D C8E 119.9(4) . . ?
C8E N1D C1D 122.1(4) . . ?
C8D N2D C2D 124.3(5) . . ?
C7D N2D C8D 120.6(5) . . ?
C7D N2D C2D 107.8(4) . . ?
N1D C1D H1D 108.6 . . ?
N1D C1D C2D 100.1(4) . . ?
N1D C1D C6D 119.5(4) . . ?
C2D C1D H1D 108.6 . . ?
C6D C1D H1D 108.6 . . ?
C6D C1D C2D 110.7(5) . . ?
N2D C2D C1D 100.5(4) . . ?
N2D C2D H2D 108.3 . . ?
N2D C2D C3D 121.3(5) . . ?
C1D C2D H2D 108.3 . . ?
C3D C2D C1D 109.5(5) . . ?
C3D C2D H2D 108.3 . . ?
C2D C3D H3DA 110.7 . . ?
C2D C3D H3DB 110.7 . . ?
C2D C3D C4D 105.1(5) . . ?
H3DA C3D H3DB 108.8 . . ?
C4D C3D H3DA 110.7 . . ?
C4D C3D H3DB 110.7 . . ?
C3D C4D H4DA 108.8 . . ?
C3D C4D H4DB 108.8 . . ?
H4DA C4D H4DB 107.7 . . ?
C5D C4D C3D 113.7(6) . . ?
C5D C4D H4DA 108.8 . . ?
C5D C4D H4DB 108.8 . . ?
C4D C5D H5DA 109.1 . . ?
C4D C5D H5DB 109.1 . . ?
C4D C5D C6D 112.3(5) . . ?
H5DA C5D H5DB 107.9 . . ?
C6D C5D H5DA 109.1 . . ?
C6D C5D H5DB 109.1 . . ?
C1D C6D C5D 106.9(5) . . ?
C1D C6D H6DA 110.3 . . ?
C1D C6D H6DB 110.3 . . ?
C5D C6D H6DA 110.3 . . ?
C5D C6D H6DB 110.3 . . ?
H6DA C6D H6DB 108.6 . . ?
O1D C7D N1D 125.5(5) . . ?
O1D C7D N2D 125.9(5) . . ?
N2D C7D N1D 108.5(5) . . ?
N1D C8E H8EA 109.4 . . ?
N1D C8E H8EB 109.4 . . ?
H8EA C8E H8EB 108.0 . . ?
N1E C8E N1D 111.0(4) . . ?
N1E C8E H8EA 109.4 . . ?
N1E C8E H8EB 109.4 . . ?
C8E N1E C1E 120.9(4) . . ?
C7E N1E C8E 120.5(4) . . ?
C7E N1E C1E 108.9(4) . . ?
C7E N2E C2E 108.9(4) . . ?
C7E N2E C8F 119.9(5) . . ?
C8F N2E C2E 124.5(5) . . ?
N1E C1E H1E 108.3 . . ?
N1E C1E C2E 100.3(4) . . ?
N1E C1E C6E 120.1(5) . . ?
C2E C1E H1E 108.3 . . ?
C6E C1E H1E 108.3 . . ?
C6E C1E C2E 110.8(5) . . ?
N2E C2E C1E 100.6(4) . . ?
N2E C2E H2E 108.5 . . ?
N2E C2E C3E 120.1(5) . . ?
C1E C2E H2E 108.5 . . ?
C3E C2E C1E 110.0(5) . . ?
C3E C2E H2E 108.5 . . ?
C2E C3E H3EA 110.7 . . ?
C2E C3E H3EB 110.7 . . ?
C2E C3E C4E 105.3(6) . . ?
H3EA C3E H3EB 108.8 . . ?
C4E C3E H3EA 110.7 . . ?
C4E C3E H3EB 110.7 . . ?
C3E C4E H4EA 108.9 . . ?
C3E C4E H4EB 108.9 . . ?
H4EA C4E H4EB 107.7 . . ?
C5E C4E C3E 113.3(7) . . ?
C5E C4E H4EA 108.9 . . ?
C5E C4E H4EB 108.9 . . ?
C4E C5E H5EA 109.1 . . ?
C4E C5E H5EB 109.1 . . ?
C4E C5E C6E 112.5(6) . . ?
H5EA C5E H5EB 107.8 . . ?
C6E C5E H5EA 109.1 . . ?
C6E C5E H5EB 109.1 . . ?
C1E C6E C5E 104.9(6) . . ?
C1E C6E H6EA 110.8 . . ?
C1E C6E H6EB 110.8 . . ?
C5E C6E H6EA 110.8 . . ?
C5E C6E H6EB 110.8 . . ?
H6EA C6E H6EB 108.8 . . ?
O1E C7E N1E 126.0(5) . . ?
O1E C7E N2E 126.1(5) . . ?
N1E C7E N2E 108.0(4) . . ?
N2E C8F H8FA 108.4 . . ?
N2E C8F H8FB 108.4 . . ?
N2E C8F N2F 115.5(5) . . ?
H8FA C8F H8FB 107.5 . . ?
N2F C8F H8FA 108.4 . . ?
N2F C8F H8FB 108.4 . . ?
C7F N1F C1F 108.6(4) . . ?
C7F N1F C8G 120.3(5) . . ?
C8G N1F C1F 122.8(5) . . ?
C8F N2F C2F 123.6(4) . . ?
C7F N2F C8F 120.6(5) . . ?
C7F N2F C2F 108.5(4) . . ?
N1F C1F H1F 107.9 . . ?
N1F C1F C2F 101.6(4) . . ?
N1F C1F C6F 120.1(5) . . ?
C2F C1F H1F 107.9 . . ?
C6F C1F H1F 107.9 . . ?
C6F C1F C2F 110.9(5) . . ?
N2F C2F C1F 100.1(4) . . ?
N2F C2F H2F 108.5 . . ?
N2F C2F C3F 120.1(5) . . ?
C1F C2F H2F 108.5 . . ?
C3F C2F C1F 110.4(5) . . ?
C3F C2F H2F 108.5 . . ?
C2F C3F H3FA 110.4 . . ?
C2F C3F H3FB 110.4 . . ?
C2F C3F C4F 106.7(5) . . ?
H3FA C3F H3FB 108.6 . . ?
C4F C3F H3FA 110.4 . . ?
C4F C3F H3FB 110.4 . . ?
C3F C4F H4FA 109.1 . . ?
C3F C4F H4FB 109.1 . . ?
H4FA C4F H4FB 107.8 . . ?
C5F C4F C3F 112.5(6) . . ?
C5F C4F H4FA 109.1 . . ?
C5F C4F H4FB 109.1 . . ?
C4F C5F H5FA 108.7 . . ?
C4F C5F H5FB 108.7 . . ?
C4F C5F C6F 114.3(6) . . ?
H5FA C5F H5FB 107.6 . . ?
C6F C5F H5FA 108.7 . . ?
C6F C5F H5FB 108.7 . . ?
C1F C6F C5F 105.3(5) . . ?
C1F C6F H6FA 110.7 . . ?
C1F C6F H6FB 110.7 . . ?
C5F C6F H6FA 110.7 . . ?
C5F C6F H6FB 110.7 . . ?
H6FA C6F H6FB 108.8 . . ?
O1F C7F N1F 125.7(5) . . ?
O1F C7F N2F 126.2(5) . . ?
N2F C7F N1F 108.0(4) . . ?
N1F C8G H8GA 109.2 . . ?
N1F C8G H8GB 109.2 . . ?
H8GA C8G H8GB 107.9 . . ?
N1G C8G N1F 112.2(5) . . ?
N1G C8G H8GA 109.2 . . ?
N1G C8G H8GB 109.2 . . ?
C8G N1G C1G 121.9(5) . . ?
C7G N1G C8G 120.9(5) . . ?
C7G N1G C1G 108.4(5) . . ?
C7G N2G C2G 109.1(4) . . ?
C7G N2G C8H 120.5(5) . . ?
C8H N2G C2G 124.7(5) . . ?
N1G C1G H1G 108.2 . . ?
N1G C1G C2G 101.6(4) . . ?
N1G C1G C6G 119.6(5) . . ?
C2G C1G H1G 108.2 . . ?
C6G C1G H1G 108.2 . . ?
C6G C1G C2G 110.5(5) . . ?
N2G C2G C1G 99.5(4) . . ?
N2G C2G H2G 109.0 . . ?
N2G C2G C3G 120.2(5) . . ?
C1G C2G H2G 109.0 . . ?
C3G C2G C1G 109.6(5) . . ?
C3G C2G H2G 109.0 . . ?
C2G C3G H3GA 110.7 . . ?
C2G C3G H3GB 110.7 . . ?
C2G C3G C4G 105.2(5) . . ?
H3GA C3G H3GB 108.8 . . ?
C4G C3G H3GA 110.7 . . ?
C4G C3G H3GB 110.7 . . ?
C3G C4G H4GA 108.9 . . ?
C3G C4G H4GB 108.9 . . ?
H4GA C4G H4GB 107.7 . . ?
C5G C4G C3G 113.4(6) . . ?
C5G C4G H4GA 108.9 . . ?
C5G C4G H4GB 108.9 . . ?
C4G C5G H5GA 109.0 . . ?
C4G C5G H5GB 109.0 . . ?
C4G C5G C6G 112.9(5) . . ?
H5GA C5G H5GB 107.8 . . ?
C6G C5G H5GA 109.0 . . ?
C6G C5G H5GB 109.0 . . ?
C1G C6G C5G 106.0(5) . . ?
C1G C6G H6GA 110.5 . . ?
C1G C6G H6GB 110.5 . . ?
C5G C6G H6GA 110.5 . . ?
C5G C6G H6GB 110.5 . . ?
H6GA C6G H6GB 108.7 . . ?
O1G C7G N1G 125.8(5) . . ?
O1G C7G N2G 126.2(5) . . ?
N1G C7G N2G 107.9(5) . . ?
N2H C8H H8HA 108.5 . . ?
N2H C8H H8HB 108.5 . . ?
N2G C8H N2H 115.2(5) . . ?
N2G C8H H8HA 108.5 . . ?
N2G C8H H8HB 108.5 . . ?
H8HA C8H H8HB 107.5 . . ?
C1T N1T C5T 107.8(4) . . ?
C9T N1T C1T 109.8(4) . . ?
C9T N1T C5T 111.5(4) . . ?
C9T N1T C13T 111.7(4) . . ?
C13T N1T C1T 109.8(4) . . ?
C13T N1T C5T 106.1(4) . . ?
N1T C1T H1TA 108.4 . . ?
N1T C1T H1TB 108.4 . . ?
H1TA C1T H1TB 107.4 . . ?
C2T C1T N1T 115.7(5) . . ?
C2T C1T H1TA 108.4 . . ?
C2T C1T H1TB 108.4 . . ?
C1T C2T H2TA 108.8 . . ?
C1T C2T H2TB 108.8 . . ?
H2TA C2T H2TB 107.7 . . ?
C3T C2T C1T 114.0(6) . . ?
C3T C2T H2TA 108.8 . . ?
C3T C2T H2TB 108.8 . . ?
C2T C3T H3TA 107.9 . . ?
C2T C3T H3TB 107.9 . . ?
C2T C3T C4T 117.4(6) . . ?
H3TA C3T H3TB 107.2 . . ?
C4T C3T H3TA 107.9 . . ?
C4T C3T H3TB 107.9 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
N1T C5T H5TA 108.4 . . ?
N1T C5T H5TB 108.4 . . ?
H5TA C5T H5TB 107.5 . . ?
C6T C5T N1T 115.4(5) . . ?
C6T C5T H5TA 108.4 . . ?
C6T C5T H5TB 108.4 . . ?
C5T C6T H6TA 109.1 . . ?
C5T C6T H6TB 109.1 . . ?
H6TA C6T H6TB 107.8 . . ?
C7T C6T C5T 112.4(7) . . ?
C7T C6T H6TA 109.1 . . ?
C7T C6T H6TB 109.1 . . ?
C6T C7T H7TA 107.2 . . ?
C6T C7T H7TB 107.2 . . ?
H7TA C7T H7TB 106.8 . . ?
C8T C7T C6T 120.7(10) . . ?
C8T C7T H7TA 107.2 . . ?
C8T C7T H7TB 107.2 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
N1T C9T H9TA 108.2 . . ?
N1T C9T H9TB 108.2 . . ?
N1T C9T C10T 116.3(5) . . ?
H9TA C9T H9TB 107.4 . . ?
C10T C9T H9TA 108.2 . . ?
C10T C9T H9TB 108.2 . . ?
C9T C10T H10A 108.9 . . ?
C9T C10T H10B 108.9 . . ?
H10A C10T H10B 107.7 . . ?
C11T C10T C9T 113.4(6) . . ?
C11T C10T H10A 108.9 . . ?
C11T C10T H10B 108.9 . . ?
C10T C11T H11A 108.4 . . ?
C10T C11T H11B 108.4 . . ?
H11A C11T H11B 107.4 . . ?
C12T C11T C10T 115.6(7) . . ?
C12T C11T H11A 108.4 . . ?
C12T C11T H11B 108.4 . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12B 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
N1T C13T H13A 107.7 . . ?
N1T C13T H13B 107.7 . . ?
H13A C13T H13B 107.1 . . ?
C14T C13T N1T 118.3(5) . . ?
C14T C13T H13A 107.7 . . ?
C14T C13T H13B 107.7 . . ?
C13T C14T H14A 109.2 . . ?
C13T C14T H14B 109.2 . . ?
H14A C14T H14B 107.9 . . ?
C15T C14T C13T 112.2(6) . . ?
C15T C14T H14A 109.2 . . ?
C15T C14T H14B 109.2 . . ?
C14T C15T H15A 108.6 . . ?
C14T C15T H15B 108.6 . . ?
H15A C15T H15B 107.6 . . ?
C16T C15T C14T 114.6(7) . . ?
C16T C15T H15A 108.6 . . ?
C16T C15T H15B 108.6 . . ?
C15T C16T H16A 109.5 . . ?
C15T C16T H16B 109.5 . . ?
C15T C16T H16C 109.5 . . ?
H16A C16T H16B 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?
C1SB O1SB H1SB 109.5 . . ?
O1SB C1SB H1SA 109.5 . . ?
O1SB C1SB H1SC 109.5 . . ?
O1SB C1SB H1SD 109.5 . . ?
H1SA C1SB H1SC 109.5 . . ?
H1SA C1SB H1SD 109.5 . . ?
H1SC C1SB H1SD 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SE 109.5 . . ?
O1S C1S H1SF 109.5 . . ?
O1S C1S H1SG 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
H1SE C1S H1SG 109.5 . . ?
H1SF C1S H1SG 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1I Re1I O2I 103.7(6) . . ?
O3I Re1I O1I 111.5(7) . . ?
O3I Re1I O2I 108.1(6) . . ?
O3I Re1I O4I 118.2(7) . . ?
O4I Re1I O1I 108.2(6) . . ?
O4I Re1I O2I 106.1(6) . . ?
O1K Re1K O2K 104.3(9) . . ?
O1K Re1K O4K 109.4(7) . . ?
O3K Re1K O1K 113.2(8) . . ?
O3K Re1K O2K 107.1(9) . . ?
O3K Re1K O4K 117.6(8) . . ?
O4K Re1K O2K 103.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C1A C2A N2A -37.0(5) . . . . ?
N1A C1A C2A C3A -165.2(4) . . . . ?
N1A C1A C6A C5A -176.0(5) . . . . ?
N2A C2A C3A C4A -176.9(5) . . . . ?
N2A C8B N2B C2B -51.6(7) . . . . ?
N2A C8B N2B C7B 96.0(6) . . . . ?
C1A N1A C7A O1A 166.9(6) . . . . ?
C1A N1A C7A N2A -13.4(6) . . . . ?
C1A N1A C8A N1H 81.3(7) . . . . ?
C1A C2A C3A C4A -61.2(6) . . . . ?
C2A N2A C7A O1A 167.0(6) . . . . ?
C2A N2A C7A N1A -12.8(6) . . . . ?
C2A N2A C8B N2B -51.4(7) . . . . ?
C2A C1A C6A C5A -60.3(6) . . . . ?
C2A C3A C4A C5A 57.4(6) . . . . ?
C3A C4A C5A C6A -56.6(7) . . . . ?
C4A C5A C6A C1A 55.3(7) . . . . ?
C6A C1A C2A N2A -165.0(4) . . . . ?
C6A C1A C2A C3A 66.8(6) . . . . ?
C7A N1A C1A C2A 32.3(6) . . . . ?
C7A N1A C1A C6A 153.8(5) . . . . ?
C7A N1A C8A N1H -130.3(6) . . . . ?
C7A N2A C2A C1A 32.0(5) . . . . ?
C7A N2A C2A C3A 152.8(5) . . . . ?
C7A N2A C8B N2B 97.4(6) . . . . ?
C8B N2A C2A C1A -176.1(5) . . . . ?
C8B N2A C2A C3A -55.3(7) . . . . ?
C8B N2A C7A O1A 13.8(9) . . . . ?
C8B N2A C7A N1A -166.0(5) . . . . ?
C8B N2B C2B C1B -179.3(5) . . . . ?
C8B N2B C2B C3B -60.1(8) . . . . ?
C8B N2B C7B O1B 16.2(9) . . . . ?
C8B N2B C7B N1B -162.7(5) . . . . ?
N2H C2H C1H N1H -35.2(5) . . . . ?
N2H C2H C1H C6H -162.8(4) . . . . ?
N2H C2H C3H C4H -178.6(5) . . . . ?
N1H C1H C6H C5H -175.7(5) . . . . ?
C2H N2H C7H O1H 166.2(5) . . . . ?
C2H N2H C7H N1H -13.8(6) . . . . ?
C2H N2H C8H N2G -50.7(8) . . . . ?
C2H C1H C6H C5H -59.9(6) . . . . ?
C1H N1H C7H O1H 169.0(5) . . . . ?
C1H N1H C7H N2H -11.0(6) . . . . ?
C1H N1H C8A N1A 85.6(6) . . . . ?
C1H C2H C3H C4H -62.7(6) . . . . ?
C1H C6H C5H C4H 52.1(7) . . . . ?
C6H C5H C4H C3H -52.5(7) . . . . ?
C5H C4H C3H C2H 55.3(7) . . . . ?
C3H C2H C1H N1H -163.4(4) . . . . ?
C3H C2H C1H C6H 68.9(6) . . . . ?
C7H N2H C2H C1H 31.1(5) . . . . ?
C7H N2H C2H C3H 151.5(5) . . . . ?
C7H N2H C8H N2G 98.3(6) . . . . ?
C7H N1H C1H C2H 29.5(5) . . . . ?
C7H N1H C1H C6H 150.8(5) . . . . ?
C7H N1H C8A N1A -126.5(6) . . . . ?
C8A N1A C1A C2A -175.7(5) . . . . ?
C8A N1A C1A C6A -54.2(7) . . . . ?
C8A N1A C7A O1A 14.6(9) . . . . ?
C8A N1A C7A N2A -165.6(5) . . . . ?
C8A N1H C1H C2H -179.3(5) . . . . ?
C8A N1H C1H C6H -58.1(7) . . . . ?
C8A N1H C7H O1H 17.4(8) . . . . ?
C8A N1H C7H N2H -162.6(5) . . . . ?
N1B C1B C2B N2B -36.0(5) . . . . ?
N1B C1B C2B C3B -162.9(4) . . . . ?
N1B C1B C6B C5B -177.8(5) . . . . ?
N1B C8C N1C C1C 90.5(6) . . . . ?
N1B C8C N1C C7C -124.9(6) . . . . ?
N2B C2B C3B C4B -176.0(6) . . . . ?
C1B N1B C7B O1B 166.7(5) . . . . ?
C1B N1B C7B N2B -14.4(6) . . . . ?
C1B N1B C8C N1C 88.6(6) . . . . ?
C1B C2B C3B C4B -61.5(7) . . . . ?
C2B N2B C7B O1B 168.0(5) . . . . ?
C2B N2B C7B N1B -10.9(6) . . . . ?
C2B C1B C6B C5B -61.6(6) . . . . ?
C2B C3B C4B C5B 54.7(8) . . . . ?
C3B C4B C5B C6B -53.2(8) . . . . ?
C4B C5B C6B C1B 53.4(7) . . . . ?
C6B C1B C2B N2B -163.7(4) . . . . ?
C6B C1B C2B C3B 69.5(6) . . . . ?
C7B N1B C1B C2B 32.2(5) . . . . ?
C7B N1B C1B C6B 153.4(5) . . . . ?
C7B N1B C8C N1C -130.2(5) . . . . ?
C7B N2B C2B C1B 29.8(6) . . . . ?
C7B N2B C2B C3B 149.1(6) . . . . ?
C8C N1B C1B C2B 177.2(5) . . . . ?
C8C N1B C1B C6B -61.6(7) . . . . ?
C8C N1B C7B O1B 21.1(9) . . . . ?
C8C N1B C7B N2B -160.0(5) . . . . ?
C8C N1C C1C C2C 179.4(5) . . . . ?
C8C N1C C1C C6C -59.4(7) . . . . ?
C8C N1C C7C O1C 19.1(10) . . . . ?
C8C N1C C7C N2C -161.4(5) . . . . ?
N1C C1C C2C N2C -35.5(5) . . . . ?
N1C C1C C2C C3C -163.0(5) . . . . ?
N1C C1C C6C C5C -177.7(5) . . . . ?
N2C C2C C3C C4C -177.3(5) . . . . ?
N2C C8D N2D C2D -50.9(9) . . . . ?
N2C C8D N2D C7D 95.7(7) . . . . ?
C1C N1C C7C O1C 168.0(6) . . . . ?
C1C N1C C7C N2C -12.5(6) . . . . ?
C1C C2C C3C C4C -62.6(6) . . . . ?
C2C N2C C7C O1C 167.1(6) . . . . ?
C2C N2C C7C N1C -12.4(7) . . . . ?
C2C N2C C8D N2D -49.4(9) . . . . ?
C2C C1C C6C C5C -61.3(6) . . . . ?
C2C C3C C4C C5C 55.6(7) . . . . ?
C3C C4C C5C C6C -53.5(7) . . . . ?
C4C C5C C6C C1C 53.8(7) . . . . ?
C6C C1C C2C N2C -163.3(4) . . . . ?
C6C C1C C2C C3C 69.2(6) . . . . ?
C7C N1C C1C C2C 30.6(6) . . . . ?
C7C N1C C1C C6C 151.8(5) . . . . ?
C7C N2C C2C C1C 30.3(6) . . . . ?
C7C N2C C2C C3C 149.7(5) . . . . ?
C7C N2C C8D N2D 98.1(7) . . . . ?
C8D N2C C2C C1C -179.1(6) . . . . ?
C8D N2C C2C C3C -59.7(8) . . . . ?
C8D N2C C7C O1C 15.0(9) . . . . ?
C8D N2C C7C N1C -164.5(5) . . . . ?
C8D N2D C2D C1D -178.6(5) . . . . ?
C8D N2D C2D C3D -57.9(8) . . . . ?
C8D N2D C7D O1D 14.7(8) . . . . ?
C8D N2D C7D N1D -165.1(5) . . . . ?
N1D C1D C2D N2D -35.4(5) . . . . ?
N1D C1D C2D C3D -164.1(4) . . . . ?
N1D C1D C6D C5D -176.0(5) . . . . ?
N1D C8E N1E C1E 86.3(6) . . . . ?
N1D C8E N1E C7E -131.5(5) . . . . ?
N2D C2D C3D C4D -178.3(5) . . . . ?
C1D N1D C7D O1D 168.8(5) . . . . ?
C1D N1D C7D N2D -11.3(6) . . . . ?
C1D N1D C8E N1E 86.5(6) . . . . ?
C1D C2D C3D C4D -62.1(6) . . . . ?
C2D N2D C7D O1D 166.3(5) . . . . ?
C2D N2D C7D N1D -13.6(6) . . . . ?
C2D C1D C6D C5D -60.5(6) . . . . ?
C2D C3D C4D C5D 56.0(7) . . . . ?
C3D C4D C5D C6D -53.7(8) . . . . ?
C4D C5D C6D C1D 53.0(7) . . . . ?
C6D C1D C2D N2D -162.5(4) . . . . ?
C6D C1D C2D C3D 68.8(6) . . . . ?
C7D N1D C1D C2D 29.9(5) . . . . ?
C7D N1D C1D C6D 150.9(5) . . . . ?
C7D N1D C8E N1E -129.4(5) . . . . ?
C7D N2D C2D C1D 31.2(6) . . . . ?
C7D N2D C2D C3D 151.9(5) . . . . ?
C8E N1D C1D C2D 177.3(5) . . . . ?
C8E N1D C1D C6D -61.7(7) . . . . ?
C8E N1D C7D O1D 20.6(8) . . . . ?
C8E N1D C7D N2D -159.5(5) . . . . ?
C8E N1E C1E C2E 176.9(5) . . . . ?
C8E N1E C1E C6E -61.5(8) . . . . ?
C8E N1E C7E O1E 19.6(9) . . . . ?
C8E N1E C7E N2E -159.7(5) . . . . ?
N1E C1E C2E N2E -35.0(6) . . . . ?
N1E C1E C2E C3E -162.7(5) . . . . ?
N1E C1E C6E C5E -178.5(6) . . . . ?
N2E C2E C3E C4E -176.7(7) . . . . ?
N2E C8F N2F C2F -56.6(7) . . . . ?
N2E C8F N2F C7F 90.0(6) . . . . ?
C1E N1E C7E O1E 165.8(6) . . . . ?
C1E N1E C7E N2E -13.5(6) . . . . ?
C1E C2E C3E C4E -60.9(8) . . . . ?
C2E N2E C7E O1E 169.4(6) . . . . ?
C2E N2E C7E N1E -11.3(6) . . . . ?
C2E N2E C8F N2F -57.6(8) . . . . ?
C2E C1E C6E C5E -62.3(8) . . . . ?
C2E C3E C4E C5E 55.1(11) . . . . ?
C3E C4E C5E C6E -55.3(13) . . . . ?
C4E C5E C6E C1E 55.4(11) . . . . ?
C6E C1E C2E N2E -163.0(5) . . . . ?
C6E C1E C2E C3E 69.4(7) . . . . ?
C7E N1E C1E C2E 30.8(6) . . . . ?
C7E N1E C1E C6E 152.3(6) . . . . ?
C7E N2E C2E C1E 29.5(6) . . . . ?
C7E N2E C2E C3E 150.1(6) . . . . ?
C7E N2E C8F N2F 90.3(6) . . . . ?
C8F N2E C2E C1E -179.7(5) . . . . ?
C8F N2E C2E C3E -59.0(9) . . . . ?
C8F N2E C7E O1E 17.1(9) . . . . ?
C8F N2E C7E N1E -163.7(5) . . . . ?
C8F N2F C2F C1F -179.1(5) . . . . ?
C8F N2F C2F C3F -58.3(8) . . . . ?
C8F N2F C7F O1F 18.1(8) . . . . ?
C8F N2F C7F N1F -164.9(4) . . . . ?
N1F C1F C2F N2F -35.0(5) . . . . ?
N1F C1F C2F C3F -162.6(5) . . . . ?
N1F C1F C6F C5F -179.0(6) . . . . ?
N1F C8G N1G C1G 92.2(7) . . . . ?
N1F C8G N1G C7G -124.0(6) . . . . ?
N2F C2F C3F C4F -175.9(5) . . . . ?
C1F N1F C7F O1F 166.4(6) . . . . ?
C1F N1F C7F N2F -10.6(6) . . . . ?
C1F N1F C8G N1G 90.9(7) . . . . ?
C1F C2F C3F C4F -60.3(7) . . . . ?
C2F N2F C7F O1F 169.3(6) . . . . ?
C2F N2F C7F N1F -13.7(6) . . . . ?
C2F C1F C6F C5F -60.9(7) . . . . ?
C2F C3F C4F C5F 52.8(8) . . . . ?
C3F C4F C5F C6F -52.5(9) . . . . ?
C4F C5F C6F C1F 54.0(9) . . . . ?
C6F C1F C2F N2F -163.8(5) . . . . ?
C6F C1F C2F C3F 68.6(7) . . . . ?
C7F N1F C1F C2F 29.4(6) . . . . ?
C7F N1F C1F C6F 152.1(5) . . . . ?
C7F N1F C8G N1G -124.5(6) . . . . ?
C7F N2F C2F C1F 30.8(6) . . . . ?
C7F N2F C2F C3F 151.7(5) . . . . ?
C8G N1F C1F C2F 177.6(5) . . . . ?
C8G N1F C1F C6F -59.7(8) . . . . ?
C8G N1F C7F O1F 17.2(9) . . . . ?
C8G N1F C7F N2F -159.8(5) . . . . ?
C8G N1G C1G C2G 178.3(5) . . . . ?
C8G N1G C1G C6G -59.9(8) . . . . ?
C8G N1G C7G O1G 17.9(10) . . . . ?
C8G N1G C7G N2G -160.6(5) . . . . ?
N1G C1G C2G N2G -35.1(5) . . . . ?
N1G C1G C2G C3G -162.0(5) . . . . ?
N1G C1G C6G C5G -178.5(5) . . . . ?
N2G C2G C3G C4G -176.8(5) . . . . ?
C1G N1G C7G O1G 166.0(6) . . . . ?
C1G N1G C7G N2G -12.6(6) . . . . ?
C1G C2G C3G C4G -62.6(7) . . . . ?
C2G N2G C7G O1G 169.4(6) . . . . ?
C2G N2G C7G N1G -12.1(6) . . . . ?
C2G N2G C8H N2H -50.7(8) . . . . ?
C2G C1G C6G C5G -61.1(7) . . . . ?
C2G C3G C4G C5G 55.4(8) . . . . ?
C3G C4G C5G C6G -53.3(9) . . . . ?
C4G C5G C6G C1G 53.2(8) . . . . ?
C6G C1G C2G N2G -163.0(5) . . . . ?
C6G C1G C2G C3G 70.1(6) . . . . ?
C7G N1G C1G C2G 30.6(6) . . . . ?
C7G N1G C1G C6G 152.4(5) . . . . ?
C7G N2G C2G C1G 29.7(6) . . . . ?
C7G N2G C2G C3G 149.1(6) . . . . ?
C7G N2G C8H N2H 99.7(6) . . . . ?
C8H N2H C2H C1H -176.6(5) . . . . ?
C8H N2H C2H C3H -56.2(8) . . . . ?
C8H N2H C7H O1H 12.6(8) . . . . ?
C8H N2H C7H N1H -167.4(5) . . . . ?
C8H N2G C2G C1G -177.1(5) . . . . ?
C8H N2G C2G C3G -57.7(8) . . . . ?
C8H N2G C7G O1G 14.9(9) . . . . ?
C8H N2G C7G N1G -166.5(5) . . . . ?
N1T C1T C2T C3T -170.5(5) . . . . ?
N1T C5T C6T C7T 177.0(6) . . . . ?
N1T C9T C10T C11T -165.7(5) . . . . ?
N1T C13T C14T C15T -170.9(5) . . . . ?
C1T N1T C5T C6T 62.0(7) . . . . ?
C1T N1T C9T C10T -169.8(5) . . . . ?
C1T N1T C13T C14T 47.5(7) . . . . ?
C1T C2T C3T C4T -169.1(6) . . . . ?
C5T N1T C1T C2T 174.9(5) . . . . ?
C5T N1T C9T C10T -50.5(7) . . . . ?
C5T N1T C13T C14T -68.7(7) . . . . ?
C5T C6T C7T C8T 177.4(9) . . . . ?
C9T N1T C1T C2T -63.4(6) . . . . ?
C9T N1T C5T C6T -58.6(7) . . . . ?
C9T N1T C13T C14T 169.6(5) . . . . ?
C9T C10T C11T C12T -172.3(6) . . . . ?
C13T N1T C1T C2T 59.8(6) . . . . ?
C13T N1T C5T C6T 179.6(5) . . . . ?
C13T N1T C9T C10T 68.1(7) . . . . ?
C13T C14T C15T C16T -171.7(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
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
1 -1 0 0.1141 0.9908 -1.0041 0.0048 0.0464 0.0710 -0.0637
-1 1 0 0.0728 -0.9908 1.0041 -0.0048 -0.0464 -0.0710 0.0637
-1 -1 0 0.1068 -1.0093 -0.9960 0.0022 0.0166 -0.0787 -0.0701
1 1 0 0.0957 1.0093 0.9960 -0.0022 -0.0166 0.0787 0.0701
3 -4 5 0.1189 2.9520 -3.9972 5.0138 0.4928 0.1382 -0.1029
0 0 -1 0.1214 0.0022 -0.0030 -0.9992 -0.0644 0.0142 -0.0310
5 4 -5 0.1018 5.0480 3.9650 -5.0033 -0.3734 0.4608 0.1283
5 -5 -4 0.1136 4.9626 -5.0327 -3.9728 -0.0257 0.4121 -0.4426
0 -1 -1 0.1287 -0.0070 -1.0031 -0.9957 -0.0329 0.0104 -0.0979
-1 2 -2 0.1074 -0.9771 1.9981 -2.0066 -0.2067 -0.0388 0.0685
-5 -3 -4 0.1285 -5.0189 -2.9922 -3.9930 -0.2378 -0.3290 -0.3406
0 0 1 0.1549 -0.0022 0.0030 0.9992 0.0644 -0.0142 0.0310
0 -1 2 0.1183 -0.0137 -0.9940 2.0019 0.1603 -0.0323 -0.0048
-2 -5 4 0.1231 -2.0551 -4.9802 4.0115 0.3853 -0.2258 -0.2167

_olex2_submission_special_instructions 'No special instructions were received'

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

data_all-R_cycHC8_TBPIO4
_database_code_depnum_ccdc_archive 'CCDC 1514740'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6SC05058A 2016
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

_audit_creation_date             2016-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H96 N16 O8, C16 H36 P, 2(C1 H4 O1), 1(I O4)'
_chemical_formula_sum            'C82 H140 I N16 O14 P'
_chemical_formula_weight         1731.96
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C82 H140 N16 O14 P1 I1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   20.1263(3)
_cell_length_b                   21.3089(3)
_cell_length_c                   20.7811(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0371(12)
_cell_angle_gamma                90
_cell_volume                     8912.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53161
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.9600
_cell_measurement_theta_min      3.3570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.5041
_exptl_crystal_size_mid          0.4425
_exptl_crystal_size_min          0.3579
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            118166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.368
_diffrn_reflns_theta_min         2.941
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -64.00   35.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5108  -37.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   85.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5108   37.0000   90.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   87.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5108   77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00    6.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.4327   93.0000 -175.9189 55

#__ type_ start__ end____ width___ exp.time_
  5 omega  -14.00   29.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5108   37.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   51.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5108  -99.0000   90.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0134167000
_diffrn_orient_matrix_UB_12      -0.0306724000
_diffrn_orient_matrix_UB_13      0.0026063000
_diffrn_orient_matrix_UB_21      -0.0237002000
_diffrn_orient_matrix_UB_22      -0.0073151000
_diffrn_orient_matrix_UB_23      0.0241145000
_diffrn_orient_matrix_UB_31      -0.0223597000
_diffrn_orient_matrix_UB_32      -0.0106614000
_diffrn_orient_matrix_UB_33      -0.0240220000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                41260
_reflns_number_total             42566
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
Mercury CSD 3.3 (Macrae, C. F., et al. (2006). J. Appl. Cryst. 39, 453-457)
POV-Ray 3.7 (Persistence of Vision Pty. Ltd. (2004)) 
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 17638 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2266
_refine_ls_number_reflns         42566
_refine_ls_number_restraints     4156
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.016
_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)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6772(6) 0.3228(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 I1AP-O1AP = I1AP-O2AP = I1AP-O3AP = I1AP-O4AP
 1.76132 with sigma of 0.01
 O1AP-O2AP = O1AP-O3AP = O1AP-O4AP = O2AP-O3AP = O2AP-O4AP = O3AP-O4AP
 2.876236 with sigma of 0.02
 I1AO-O1AO = I1AO-O2AO = I1AO-O3AO = I1AO-O4AO
 1.76132 with sigma of 0.01
 O1AO-O2AO = O1AO-O3AO = O1AO-O4AO = O2AO-O3AO = O2AO-O4AO = O3AO-O4AO
 2.876236 with sigma of 0.02
 I1AK-O3AK = I1AK-O2AK = I1AK-O1AK = I1AK-O4AK
 1.76132 with sigma of 0.01
 O3AK-O2AK = O3AK-O1AK = O3AK-O4AK = O2AK-O1AK = O2AK-O4AK = O1AK-O4AK
 2.876236 with sigma of 0.02
 I1AM-O3AM = I1AM-O1AM = I1AM-O4AM = I1AM-O2AM
 1.76132 with sigma of 0.01
 O3AM-O1AM = O3AM-O4AM = O3AM-O2AM = O1AM-O4AM = O1AM-O2AM = O4AM-O2AM
 2.876236 with sigma of 0.02
 I1AL-O3AL = I1AL-O2AL = I1AL-O4AL = I1AL-O1AL
 1.76132 with sigma of 0.01
 O3AL-O2AL = O3AL-O4AL = O3AL-O1AL = O2AL-O4AL = O2AL-O1AL = O4AL-O1AL
 2.876236 with sigma of 0.02
 I1AQ-O4AQ = I1AQ-O1AQ = I1AQ-O3AQ = I1AQ-O2AQ
 1.76132 with sigma of 0.01
 O4AQ-O1AQ = O4AQ-O3AQ = O4AQ-O2AQ = O1AQ-O3AQ = O1AQ-O2AQ = O3AQ-O2AQ
 2.876236 with sigma of 0.02
 C4SB-O4SB \\sim C4S-O4S \\sim O3S-C3S \\sim C2S-O2S \\sim C1S-O1S
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
I1AK \\sim O1AK \\sim O2AK \\sim O3AK \\sim O4AK \\sim I1AL \\sim O1AL \\sim
O2AL \\sim O3AL \\sim O4AL \\sim I1AM \\sim O1AM \\sim O2AM \\sim O3AM \\sim
O4AM: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
I1AP \\sim O1AP \\sim O2AP \\sim O3AP \\sim O4AP \\sim I1AQ \\sim O1AQ \\sim
O2AQ \\sim O3AQ \\sim O4AQ \\sim I1AO \\sim O1AO \\sim O2AO \\sim O3AO \\sim
O4AO: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
O4SB \\sim C4SB \\sim O4S \\sim C4S: within 3.2A with sigma of 0.02 and sigma
for terminal atoms of 0.02
Uanis(O4SB) \\sim Ueq, Uanis(C4SB) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(O4S)
\\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.04
Uanis(I1AO) = Uanis(I1AQ)
Uanis(C4S) = Uanis(O4SB)
5. Rigid body (RIGU) restrains
 C2I, C1I, C6I, C5I, C4I, C3I, C7I, C8I, C1J, C2J, C3J, C4J, C5J, C6J, C7J,
 C8J, C1K, C2K, C3K, C4K, C5K, C6K, C7K, C8K, C1L, C2L, C3L, C4L, C5L, C6L, C7L,
  C8L, C1M, C2M, C3M, C4M, C5M, C6M, C7M, C8M, C1N, C2N, C3N, C4N, C5N, C6N,
 C7N, C8N, C1O, C2O, C3O, C4O, C5O, C6O, C7O, C8O, C1P, C2P, C3P, C4P, C5P, C6P,
  C7P, C8P, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A, C1B, C2B, C3B, C4B, C5B,
 C6B, C7B, C8B, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, C1D, C2D, C3D, C4D, C5D,
  C6D, C7D, C8D, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8E, C1F, C2F, C3F, C4F,
 C5F, C6F, C7F, C8F, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G, C1H, C2H, C3H, C4H,
  C5H, C6H, C7H, C8H, C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T, C9T, C10T, C11T,
 C12T, C13T, C14T, C15T, C16T, C1R, C2R, C3R, C4R, C5R, C6R, C7R, C8R, C9R,
 C10R, C11R, C12R, C13R, C14R, C15R, C16R, C4SB, C3S, C1S, C4S, C2S, O1I, O1J,
 O1K, O1L, O1M, O1N, O1O, O1P, O1A, O1B, O1C, O1D, O1E, O1F, O1G, O1H, O4SB,
 O3S, O1S, O4S, O2S, O1AP, O2AP, O3AP, O4AP, O1AQ, O2AQ, O3AQ, O4AQ, O1AK, O2AK,
  O3AK, O4AK, O1AL, O2AL, O3AL, O4AL, O1AM, O2AM, O3AM, O4AM, O1AO, O2AO, O3AO,
 O4AO, N2I, N1I, N1J, N2J, N1K, N2K, N1L, N2L, N1M, N2M, N1N, N2N, N1O, N2O,
 N1P, N2P, N2A, N1A, N1B, N2B, N1C, N2C, N1D, N2D, N1E, N2E, N1F, N2F, N1G, N2G,
  N1H, N2H, P1T, P1R, I1AP, I1AQ, I1AK, I1AL, I1AM, I1AO
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1I, N2I, N1I, C2I, C1I, C6I, C5I, C4I, C3I, C7I, C8I} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1J, N1J, N2J, C1J, C2J, C3J, C4J, C5J, C6J, C7J, C8J}
{O1I, N1I, N2I, C1I, C2I, C3I, C4I, C5I, C6I, C7I, C8I} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1K, N1K, N2K, C1K, C2K, C3K, C4K, C5K, C6K, C7K, C8K}
{O1I, N2I, N1I, C2I, C1I, C6I, C5I, C4I, C3I, C7I, C8I} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1L, N1L, N2L, C1L, C2L, C3L, C4L, C5L, C6L, C7L, C8L}
{O1I, N1I, N2I, C1I, C2I, C3I, C4I, C5I, C6I, C7I, C8I} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1M, N1M, N2M, C1M, C2M, C3M, C4M, C5M, C6M, C7M, C8M}
{O1I, N2I, N1I, C2I, C1I, C6I, C5I, C4I, C3I, C7I, C8I} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1N, N1N, N2N, C1N, C2N, C3N, C4N, C5N, C6N, C7N, C8N}
{O1I, N1I, N2I, C1I, C2I, C3I, C4I, C5I, C6I, C7I, C8I} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1O, N1O, N2O, C1O, C2O, C3O, C4O, C5O, C6O, C7O, C8O}
{O1I, N2I, N1I, C2I, C1I, C6I, C5I, C4I, C3I, C7I, C8I} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1P, N1P, N2P, C1P, C2P, C3P, C4P, C5P, C6P, C7P, C8P}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1B, N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B}
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1C, N1C, N2C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1D, N1D, N2D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D}
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1E, N1E, N2E, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8E}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1F, N1F, N2F, C1F, C2F, C3F, C4F, C5F, C6F, C7F, C8F}
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1G, N1G, N2G, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.04
as
{O1H, N1H, N2H, C1H, C2H, C3H, C4H, C5H, C6H, C7H, C8H}
{C1R, C2R, C3R, C4R} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1T, C2T, C3T, C4T}
{C1R, C2R, C3R, C4R} sigma for 1-2: 0.02, 1-3: 0.04
as
{C5T, C6T, C7T, C8T}
{C1R, C2R, C3R, C4R} sigma for 1-2: 0.02, 1-3: 0.04
as
{C9T, C10T, C11T, C12T}
{C1R, C2R, C3R, C4R} sigma for 1-2: 0.02, 1-3: 0.04
as
{C13T, C14T, C15T, C16T}
{C1R, C2R, C3R, C4R} sigma for 1-2: 0.02, 1-3: 0.04
as
{C5R, C6R, C7R, C8R}
{C1R, C2R, C3R, C4R} sigma for 1-2: 0.02, 1-3: 0.04
as
{C9R, C10R, C11R, C12R}
{C1R, C2R, C3R, C4R} sigma for 1-2: 0.02, 1-3: 0.04
as
{C13R, C14R, C15R, C16R}
7. Others
 1*[Sof(I1AK)+Sof(O1AK)+Sof(O2AK)+Sof(O3AK)+Sof(O4AK)]+1*[Sof(I1AM)+Sof(O1AM)+
 Sof(O2AM)+Sof(O3AM)+Sof(O4AM)]+1*[Sof(I1AL)+Sof(O1AL)+Sof(O2AL)+Sof(O3AL)+
 Sof(O4AL)]=1 with esd of 0
 1*[Sof(I1AP)+Sof(O1AP)+Sof(O2AP)+Sof(O3AP)+Sof(O4AP)]+1*[Sof(I1AO)+Sof(O1AO)+
 Sof(O2AO)+Sof(O3AO)+Sof(O4AO)]+1*[Sof(I1AQ)+Sof(O1AQ)+Sof(O2AQ)+Sof(O3AQ)+
 Sof(O4AQ)]=1 with esd of 0
 Sof(I1AK)=Sof(O1AK)=Sof(O2AK)=Sof(O3AK)=Sof(O4AK)=FVAR(1)
 Sof(I1AP)=Sof(O1AP)=Sof(O2AP)=Sof(O3AP)=Sof(O4AP)=FVAR(2)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(3)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(4)
 Sof(I1AM)=Sof(O1AM)=Sof(O2AM)=Sof(O3AM)=Sof(O4AM)=FVAR(4)
 Sof(I1AO)=Sof(O1AO)=Sof(O2AO)=Sof(O3AO)=Sof(O4AO)=FVAR(5)
 Sof(I1AL)=Sof(O1AL)=Sof(O2AL)=Sof(O3AL)=Sof(O4AL)=FVAR(6)
 Sof(I1AQ)=Sof(O1AQ)=Sof(O2AQ)=Sof(O3AQ)=Sof(O4AQ)=FVAR(7)
 Sof(O4SB)=Sof(H4SB)=Sof(C4SB)=Sof(H4SA)=Sof(H4SC)=Sof(H4SD)=1-FVAR(8)
 Sof(O4S)=Sof(H4S)=Sof(C4S)=Sof(H4SE)=Sof(H4SF)=Sof(H4SG)=FVAR(8)
8.a Ternary CH refined with riding coordinates:
 C2I(H2I), C1I(H1I), C1J(H1J), C2J(H2J), C1K(H1K), C2K(H2K), C1L(H1L),
 C2L(H2L), C1M(H1M), C2M(H2M), C1N(H1N), C2N(H2N), C1O(H1O), C2O(H2O), C1P(H1P),
  C2P(H2P), C2A(H2A), C1A(H1A), C1B(H1B), C2B(H2B), C1C(H1C), C2C(H2C),
 C1D(H1D), C2D(H2D), C1E(H1E), C2E(H2E), C1F(H1F), C2F(H2F), C1G(H1G), C2G(H2G),
  C1H(H1H), C2H(H2H)
8.b Secondary CH2 refined with riding coordinates:
 C6I(H6IA,H6IB), C5I(H5IA,H5IB), C4I(H4IA,H4IB), C3I(H3IA,H3IB), C8I(H8IA,
 H8IB), C3J(H3JA,H3JB), C4J(H4JA,H4JB), C5J(H5JA,H5JB), C6J(H6JA,H6JB),
 C8J(H8JA,H8JB), C3K(H3KA,H3KB), C4K(H4KA,H4KB), C5K(H5KA,H5KB), C6K(H6KA,H6KB),
  C8K(H8KA,H8KB), C3L(H3LA,H3LB), C4L(H4LA,H4LB), C5L(H5LA,H5LB), C6L(H6LA,
 H6LB), C8L(H8LA,H8LB), C3M(H3MA,H3MB), C4M(H4MA,H4MB), C5M(H5MA,H5MB),
 C6M(H6MA,H6MB), C8M(H8MA,H8MB), C3N(H3NA,H3NB), C4N(H4NA,H4NB), C5N(H5NA,H5NB),
  C6N(H6NA,H6NB), C8N(H8NA,H8NB), C3O(H3OA,H3OB), C4O(H4OA,H4OB), C5O(H5OA,
 H5OB), C6O(H6OA,H6OB), C8O(H8OA,H8OB), C3P(H3PA,H3PB), C4P(H4PA,H4PB),
 C5P(H5PA,H5PB), C6P(H6PA,H6PB), C8P(H8PA,H8PB), C6A(H6AA,H6AB), C5A(H5AA,H5AB),
  C4A(H4AA,H4AB), C3A(H3AA,H3AB), C8A(H8AA,H8AB), C3B(H3BA,H3BB), C4B(H4BA,
 H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C8B(H8BA,H8BB), C3C(H3CA,H3CB),
 C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB), C8C(H8CA,H8CB), C3D(H3DA,H3DB),
  C4D(H4DA,H4DB), C5D(H5DA,H5DB), C6D(H6DA,H6DB), C8D(H8DA,H8DB), C3E(H3EA,
 H3EB), C4E(H4EA,H4EB), C5E(H5EA,H5EB), C6E(H6EA,H6EB), C8E(H8EA,H8EB),
 C3F(H3FA,H3FB), C4F(H4FA,H4FB), C5F(H5FA,H5FB), C6F(H6FA,H6FB), C8F(H8FA,H8FB),
  C3G(H3GA,H3GB), C4G(H4GA,H4GB), C5G(H5GA,H5GB), C6G(H6GA,H6GB), C8G(H8GA,
 H8GB), C3H(H3HA,H3HB), C4H(H4HA,H4HB), C5H(H5HA,H5HB), C6H(H6HA,H6HB),
 C8H(H8HA,H8HB), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB), C5T(H5TA,H5TB),
  C6T(H6TA,H6TB), C7T(H7TA,H7TB), C9T(H9TA,H9TB), C10T(H10A,H10B), C11T(H11A,
 H11B), C13T(H13A,H13B), C14T(H14A,H14B), C15T(H15A,H15B), C1R(H1RA,H1RB),
 C2R(H2RA,H2RB), C3R(H3RA,H3RB), C5R(H5RA,H5RB), C6R(H6RA,H6RB), C7R(H7RA,H7RB),
  C9R(H9RA,H9RB), C10R(H10C,H10D), C11R(H11C,H11D), C13R(H13C,H13D), C14R(H14C,
 H14D), C15R(H15C,H15D)
8.c Idealised Me refined as rotating group:
 C4T(H4TA,H4TB,H4TC), C8T(H8TA,H8TB,H8TC), C12T(H12A,H12B,H12C), C16T(H16A,
 H16B,H16C), C4R(H4RA,H4RB,H4RC), C8R(H8RA,H8RB,H8RC), C12R(H12D,H12E,H12F),
 C16R(H16D,H16E,H16F), C4SB(H4SA,H4SC,H4SD), C3S(H3SA,H3SB,H3SC), C1S(H1SA,H1SB,
 H1SC), C4S(H4SE,H4SF,H4SG), C2S(H2SA,H2SB,H2SC)
8.d Idealised tetrahedral OH refined as rotating group:
 O4SB(H4SB), O3S(H3S), O1S(H1S), O4S(H4S), O2S(H2S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1I O 0.18282(11) 0.32252(11) 0.90431(11) 0.0229(5) Uani 1 1 d D U . . .
N2I N 0.24053(13) 0.40970(13) 0.94164(13) 0.0194(5) Uani 1 1 d D U . . .
N1I N 0.25932(13) 0.37615(13) 0.84210(13) 0.0199(5) Uani 1 1 d D U . . .
C2I C 0.30094(16) 0.44208(15) 0.91970(15) 0.0191(6) Uani 1 1 d D U . . .
H2I H 0.3404 0.4160 0.9316 0.023 Uiso 1 1 calc R . . . .
C1I C 0.29066(16) 0.43779(15) 0.84675(15) 0.0194(6) Uani 1 1 d D U . . .
H1I H 0.2574 0.4703 0.8337 0.023 Uiso 1 1 calc R . . . .
C6I C 0.35451(17) 0.45042(16) 0.81160(16) 0.0236(7) Uani 1 1 d D U . . .
H6IA H 0.3475 0.4477 0.7645 0.028 Uiso 1 1 calc R . . . .
H6IB H 0.3888 0.4194 0.8241 0.028 Uiso 1 1 calc R . . . .
C5I C 0.37631(19) 0.51676(16) 0.83058(17) 0.0282(7) Uani 1 1 d D U . . .
H5IA H 0.3445 0.5474 0.8124 0.034 Uiso 1 1 calc R . . . .
H5IB H 0.4205 0.5254 0.8116 0.034 Uiso 1 1 calc R . . . .
C4I C 0.38018(19) 0.52594(17) 0.90384(18) 0.0295(8) Uani 1 1 d D U . . .
H4IA H 0.3916 0.5702 0.9131 0.035 Uiso 1 1 calc R . . . .
H4IB H 0.4163 0.4993 0.9212 0.035 Uiso 1 1 calc R . . . .
C3I C 0.31464(18) 0.50941(15) 0.93851(17) 0.0245(7) Uani 1 1 d D U . . .
H3IA H 0.3197 0.5134 0.9857 0.029 Uiso 1 1 calc R . . . .
H3IB H 0.2782 0.5373 0.9241 0.029 Uiso 1 1 calc R . . . .
C7I C 0.22339(15) 0.36493(15) 0.89701(15) 0.0197(6) Uani 1 1 d D U . . .
C8I C 0.23847(16) 0.35116(16) 0.78047(15) 0.0212(6) Uani 1 1 d D U . . .
H8IA H 0.2020 0.3207 0.7872 0.025 Uiso 1 1 calc R . . . .
H8IB H 0.2213 0.3857 0.7533 0.025 Uiso 1 1 calc R . . . .
O1J O 0.28981(13) 0.38262(13) 0.65578(12) 0.0307(6) Uani 1 1 d D U . . .
N1J N 0.29289(13) 0.32054(13) 0.74763(13) 0.0207(5) Uani 1 1 d D U . . .
N2J N 0.34409(14) 0.28619(14) 0.65936(13) 0.0229(6) Uani 1 1 d D U . . .
C1J C 0.30780(17) 0.25441(15) 0.75849(16) 0.0232(7) Uani 1 1 d D U . . .
H1J H 0.2691 0.2289 0.7435 0.028 Uiso 1 1 calc R . . . .
C2J C 0.36499(18) 0.24494(16) 0.71161(16) 0.0238(7) Uani 1 1 d D U . . .
H2J H 0.4065 0.2622 0.7312 0.029 Uiso 1 1 calc R . . . .
C3J C 0.3745(2) 0.17544(18) 0.6995(2) 0.0389(9) Uani 1 1 d D U . . .
H3JA H 0.4108 0.1683 0.6682 0.047 Uiso 1 1 calc R . . . .
H3JB H 0.3332 0.1564 0.6825 0.047 Uiso 1 1 calc R . . . .
C4J C 0.3926(3) 0.1471(2) 0.7662(2) 0.0534(13) Uani 1 1 d D U . . .
H4JA H 0.3963 0.1009 0.7619 0.064 Uiso 1 1 calc R . . . .
H4JB H 0.4366 0.1633 0.7796 0.064 Uiso 1 1 calc R . . . .
C5J C 0.3416(3) 0.1622(2) 0.8191(2) 0.0531(13) Uani 1 1 d D U . . .
H5JA H 0.2996 0.1397 0.8096 0.064 Uiso 1 1 calc R . . . .
H5JB H 0.3585 0.1466 0.8608 0.064 Uiso 1 1 calc R . . . .
C6J C 0.3269(2) 0.23270(18) 0.82496(18) 0.0333(8) Uani 1 1 d D U . . .
H6JA H 0.2901 0.2401 0.8556 0.040 Uiso 1 1 calc R . . . .
H6JB H 0.3667 0.2555 0.8403 0.040 Uiso 1 1 calc R . . . .
C7J C 0.30709(16) 0.33506(16) 0.68455(15) 0.0225(7) Uani 1 1 d D U . . .
C8J C 0.38035(17) 0.29420(18) 0.59988(16) 0.0243(7) Uani 1 1 d D U . . .
H8JA H 0.3559 0.3246 0.5727 0.029 Uiso 1 1 calc R . . . .
H8JB H 0.3807 0.2536 0.5768 0.029 Uiso 1 1 calc R . . . .
O1K O 0.49702(13) 0.21703(11) 0.59974(11) 0.0273(5) Uani 1 1 d D U . . .
N1K N 0.55466(15) 0.30456(14) 0.63578(14) 0.0258(6) Uani 1 1 d D U . . .
N2K N 0.44844(13) 0.31574(14) 0.60639(13) 0.0229(6) Uani 1 1 d D U . . .
C1K C 0.54290(18) 0.37181(17) 0.62973(16) 0.0261(7) Uani 1 1 d D U . . .
H1K H 0.5528 0.3844 0.5844 0.031 Uiso 1 1 calc R . . . .
C2K C 0.46786(18) 0.37394(16) 0.63921(15) 0.0241(7) Uani 1 1 d D U . . .
H2K H 0.4578 0.3698 0.6861 0.029 Uiso 1 1 calc R . . . .
C3K C 0.4410(2) 0.43609(17) 0.6153(2) 0.0349(8) Uani 1 1 d D U . . .
H3KA H 0.3923 0.4381 0.6216 0.042 Uiso 1 1 calc R . . . .
H3KB H 0.4507 0.4414 0.5689 0.042 Uiso 1 1 calc R . . . .
C4K C 0.4761(2) 0.48778(19) 0.6552(2) 0.0420(10) Uani 1 1 d D U . . .
H4KA H 0.4630 0.5293 0.6380 0.050 Uiso 1 1 calc R . . . .
H4KB H 0.4603 0.4854 0.7002 0.050 Uiso 1 1 calc R . . . .
C5K C 0.5516(2) 0.48289(19) 0.6547(2) 0.0417(10) Uani 1 1 d D U . . .
H5KA H 0.5701 0.5145 0.6847 0.050 Uiso 1 1 calc R . . . .
H5KB H 0.5680 0.4929 0.6110 0.050 Uiso 1 1 calc R . . . .
C6K C 0.5771(2) 0.41772(18) 0.67418(18) 0.0333(8) Uani 1 1 d D U . . .
H6KA H 0.6260 0.4153 0.6690 0.040 Uiso 1 1 calc R . . . .
H6KB H 0.5659 0.4086 0.7196 0.040 Uiso 1 1 calc R . . . .
C7K C 0.49955(16) 0.27280(16) 0.61319(14) 0.0227(6) Uani 1 1 d D U . . .
C8K C 0.62073(17) 0.27874(19) 0.62748(16) 0.0279(8) Uani 1 1 d D U . . .
H8KA H 0.6173 0.2364 0.6081 0.034 Uiso 1 1 calc R . . . .
H8KB H 0.6462 0.3057 0.5976 0.034 Uiso 1 1 calc R . . . .
O1L O 0.73887(12) 0.34517(13) 0.66176(11) 0.0305(6) Uani 1 1 d D U . . .
N1L N 0.65563(14) 0.27445(15) 0.68781(14) 0.0264(6) Uani 1 1 d D U . . .
N2L N 0.74832(14) 0.27609(14) 0.74735(14) 0.0254(6) Uani 1 1 d D U . . .
C1L C 0.65352(18) 0.21807(17) 0.72738(17) 0.0266(7) Uani 1 1 d D U . . .
H1L H 0.6750 0.1830 0.7031 0.032 Uiso 1 1 calc R . . . .
C2L C 0.69932(17) 0.23722(18) 0.78268(17) 0.0263(7) Uani 1 1 d D U . . .
H2L H 0.6739 0.2651 0.8125 0.032 Uiso 1 1 calc R . . . .
C3L C 0.72093(19) 0.17963(19) 0.81963(19) 0.0341(8) Uani 1 1 d D U . . .
H3LA H 0.7521 0.1912 0.8545 0.041 Uiso 1 1 calc R . . . .
H3LB H 0.7431 0.1492 0.7907 0.041 Uiso 1 1 calc R . . . .
C4L C 0.6561(2) 0.1511(2) 0.84783(19) 0.0378(9) Uani 1 1 d D U . . .
H4LA H 0.6671 0.1115 0.8704 0.045 Uiso 1 1 calc R . . . .
H4LB H 0.6375 0.1806 0.8800 0.045 Uiso 1 1 calc R . . . .
C5L C 0.6032(2) 0.1377(2) 0.7965(2) 0.0373(9) Uani 1 1 d D U . . .
H5LA H 0.5617 0.1240 0.8180 0.045 Uiso 1 1 calc R . . . .
H5LB H 0.6186 0.1027 0.7688 0.045 Uiso 1 1 calc R . . . .
C6L C 0.58782(19) 0.19495(18) 0.75384(18) 0.0313(8) Uani 1 1 d D U . . .
H6LA H 0.5577 0.1829 0.7182 0.038 Uiso 1 1 calc R . . . .
H6LB H 0.5661 0.2283 0.7795 0.038 Uiso 1 1 calc R . . . .
C7L C 0.71660(17) 0.30342(18) 0.69531(16) 0.0269(7) Uani 1 1 d D U . . .
C8L C 0.80609(17) 0.30438(19) 0.77603(17) 0.0284(8) Uani 1 1 d D U . . .
H8LA H 0.8266 0.3327 0.7439 0.034 Uiso 1 1 calc R . . . .
H8LB H 0.8386 0.2708 0.7856 0.034 Uiso 1 1 calc R . . . .
O1M O 0.83542(12) 0.26406(13) 0.90465(12) 0.0297(5) Uani 1 1 d D U . . .
N1M N 0.77779(14) 0.35161(14) 0.93993(13) 0.0235(6) Uani 1 1 d D U . . .
N2M N 0.79469(14) 0.34002(15) 0.83479(13) 0.0245(6) Uani 1 1 d D U . . .
C1M C 0.75918(17) 0.41134(16) 0.91014(15) 0.0234(7) Uani 1 1 d D U . . .
H1M H 0.7992 0.4391 0.9092 0.028 Uiso 1 1 calc R . . . .
C2M C 0.74479(17) 0.38922(16) 0.84150(15) 0.0225(7) Uani 1 1 d D U . . .
H2M H 0.6999 0.3691 0.8409 0.027 Uiso 1 1 calc R . . . .
C3M C 0.7434(2) 0.44512(18) 0.79669(16) 0.0295(8) Uani 1 1 d D U . . .
H3MA H 0.7354 0.4313 0.7519 0.035 Uiso 1 1 calc R . . . .
H3MB H 0.7863 0.4678 0.7983 0.035 Uiso 1 1 calc R . . . .
C4M C 0.6875(2) 0.48739(18) 0.81930(18) 0.0344(9) Uani 1 1 d D U . . .
H4MA H 0.6446 0.4658 0.8119 0.041 Uiso 1 1 calc R . . . .
H4MB H 0.6876 0.5262 0.7931 0.041 Uiso 1 1 calc R . . . .
C5M C 0.6927(2) 0.50552(17) 0.89127(18) 0.0351(9) Uani 1 1 d D U . . .
H5MA H 0.6519 0.5284 0.9039 0.042 Uiso 1 1 calc R . . . .
H5MB H 0.7307 0.5344 0.8970 0.042 Uiso 1 1 calc R . . . .
C6M C 0.70179(18) 0.44843(16) 0.93653(16) 0.0257(7) Uani 1 1 d D U . . .
H6MA H 0.7115 0.4626 0.9809 0.031 Uiso 1 1 calc R . . . .
H6MB H 0.6610 0.4225 0.9372 0.031 Uiso 1 1 calc R . . . .
C7M C 0.80560(15) 0.31298(17) 0.89420(16) 0.0236(7) Uani 1 1 d D U . . .
C8M C 0.79738(17) 0.34707(18) 1.00666(15) 0.0242(7) Uani 1 1 d D U . . .
H8MA H 0.8222 0.3853 1.0192 0.029 Uiso 1 1 calc R . . . .
H8MB H 0.8272 0.3105 1.0125 0.029 Uiso 1 1 calc R . . . .
O1N O 0.75881(13) 0.42684(13) 1.11155(12) 0.0322(6) Uani 1 1 d D U . . .
N1N N 0.73973(14) 0.34014(14) 1.04754(13) 0.0220(6) Uani 1 1 d D U . . .
N2N N 0.67808(14) 0.35224(14) 1.13537(13) 0.0235(6) Uani 1 1 d D U . . .
C1N C 0.70552(17) 0.28066(15) 1.05776(16) 0.0223(7) Uani 1 1 d D U . . .
H1N H 0.7339 0.2540 1.0862 0.027 Uiso 1 1 calc R . . . .
C2N C 0.64642(17) 0.30293(15) 1.09675(16) 0.0214(7) Uani 1 1 d D U . . .
H2N H 0.6140 0.3232 1.0668 0.026 Uiso 1 1 calc R . . . .
C3N C 0.61225(18) 0.24833(16) 1.12907(17) 0.0257(7) Uani 1 1 d D U . . .
H3NA H 0.5741 0.2630 1.1550 0.031 Uiso 1 1 calc R . . . .
H3NB H 0.6435 0.2257 1.1576 0.031 Uiso 1 1 calc R . . . .
C4N C 0.58859(18) 0.20547(16) 1.07392(18) 0.0268(7) Uani 1 1 d D U . . .
H4NA H 0.5673 0.1677 1.0925 0.032 Uiso 1 1 calc R . . . .
H4NB H 0.5547 0.2280 1.0482 0.032 Uiso 1 1 calc R . . . .
C5N C 0.64500(19) 0.18505(17) 1.02966(18) 0.0289(7) Uani 1 1 d D U . . .
H5NA H 0.6265 0.1595 0.9942 0.035 Uiso 1 1 calc R . . . .
H5NB H 0.6763 0.1583 1.0542 0.035 Uiso 1 1 calc R . . . .
C6N C 0.68323(18) 0.24085(16) 1.00108(16) 0.0249(7) Uani 1 1 d D U . . .
H6NA H 0.7221 0.2260 0.9763 0.030 Uiso 1 1 calc R . . . .
H6NB H 0.6542 0.2655 0.9721 0.030 Uiso 1 1 calc R . . . .
C7N C 0.72869(16) 0.37852(17) 1.09966(15) 0.0235(7) Uani 1 1 d D U . . .
C8N C 0.64478(17) 0.38737(17) 1.18565(16) 0.0245(7) Uani 1 1 d D U . . .
H8NA H 0.6370 0.3589 1.2225 0.029 Uiso 1 1 calc R . . . .
H8NB H 0.6750 0.4211 1.2005 0.029 Uiso 1 1 calc R . . . .
O1O O 0.51485(12) 0.34341(12) 1.22076(10) 0.0254(5) Uani 1 1 d D U . . .
N1O N 0.47339(15) 0.41454(14) 1.14630(13) 0.0236(6) Uani 1 1 d D U . . .
N2O N 0.58208(14) 0.41551(14) 1.16767(13) 0.0225(6) Uani 1 1 d D U . . .
C1O C 0.50008(17) 0.47294(15) 1.11887(15) 0.0248(7) Uani 1 1 d D U . . .
H1O H 0.4974 0.5063 1.1526 0.030 Uiso 1 1 calc R . . . .
C2O C 0.57240(16) 0.45527(16) 1.11047(16) 0.0234(7) Uani 1 1 d D U . . .
H2O H 0.5767 0.4285 1.0712 0.028 Uiso 1 1 calc R . . . .
C3O C 0.6140(2) 0.51356(17) 1.10132(19) 0.0335(8) Uani 1 1 d D U . . .
H3OA H 0.6614 0.5024 1.0959 0.040 Uiso 1 1 calc R . . . .
H3OB H 0.6097 0.5418 1.1389 0.040 Uiso 1 1 calc R . . . .
C4O C 0.5868(2) 0.54573(19) 1.0399(2) 0.0379(9) Uani 1 1 d D U . . .
H4OA H 0.6102 0.5862 1.0338 0.045 Uiso 1 1 calc R . . . .
H4OB H 0.5970 0.5189 1.0023 0.045 Uiso 1 1 calc R . . . .
C5O C 0.5122(2) 0.55808(17) 1.04138(18) 0.0361(9) Uani 1 1 d D U . . .
H5OA H 0.4980 0.5744 0.9989 0.043 Uiso 1 1 calc R . . . .
H5OB H 0.5027 0.5908 1.0739 0.043 Uiso 1 1 calc R . . . .
C6O C 0.4713(2) 0.49920(18) 1.05735(18) 0.0316(8) Uani 1 1 d D U . . .
H6OA H 0.4239 0.5102 1.0633 0.038 Uiso 1 1 calc R . . . .
H6OB H 0.4748 0.4681 1.0222 0.038 Uiso 1 1 calc R . . . .
C7O C 0.52249(17) 0.38649(16) 1.18227(15) 0.0225(6) Uani 1 1 d D U . . .
C8O C 0.40412(17) 0.40856(19) 1.16347(16) 0.0262(7) Uani 1 1 d D U . . .
H8OA H 0.3998 0.3790 1.2000 0.031 Uiso 1 1 calc R . . . .
H8OB H 0.3870 0.4499 1.1776 0.031 Uiso 1 1 calc R . . . .
O1P O 0.29733(12) 0.47393(12) 1.09940(11) 0.0269(5) Uani 1 1 d D U . . .
N1P N 0.36491(14) 0.38621(14) 1.10999(13) 0.0234(6) Uani 1 1 d D U . . .
N2P N 0.27270(14) 0.37842(13) 1.05086(13) 0.0212(6) Uani 1 1 d D U . . .
C1P C 0.35513(16) 0.31923(17) 1.09760(16) 0.0232(7) Uani 1 1 d D U . . .
H1P H 0.3277 0.3013 1.1333 0.028 Uiso 1 1 calc R . . . .
C2P C 0.31231(15) 0.32209(15) 1.03718(15) 0.0206(6) Uani 1 1 d D U . . .
H2P H 0.3418 0.3311 0.9995 0.025 Uiso 1 1 calc R . . . .
C3P C 0.27862(18) 0.25972(17) 1.02625(19) 0.0285(7) Uani 1 1 d D U . . .
H3PA H 0.2498 0.2615 0.9877 0.034 Uiso 1 1 calc R . . . .
H3PB H 0.2510 0.2482 1.0639 0.034 Uiso 1 1 calc R . . . .
C4P C 0.3348(2) 0.21181(17) 1.0166(2) 0.0351(9) Uani 1 1 d D U . . .
H4PA H 0.3152 0.1694 1.0125 0.042 Uiso 1 1 calc R . . . .
H4PB H 0.3583 0.2214 0.9760 0.042 Uiso 1 1 calc R . . . .
C5P C 0.3852(2) 0.21145(18) 1.0718(2) 0.0352(9) Uani 1 1 d D U . . .
H5PA H 0.4221 0.1828 1.0606 0.042 Uiso 1 1 calc R . . . .
H5PB H 0.3635 0.1948 1.1109 0.042 Uiso 1 1 calc R . . . .
C6P C 0.41397(18) 0.27671(17) 1.08678(18) 0.0295(8) Uani 1 1 d D U . . .
H6PA H 0.4423 0.2751 1.1257 0.035 Uiso 1 1 calc R . . . .
H6PB H 0.4411 0.2920 1.0503 0.035 Uiso 1 1 calc R . . . .
C7P C 0.31068(16) 0.41905(17) 1.08811(15) 0.0224(7) Uani 1 1 d D U . . .
C8P C 0.22117(16) 0.40237(16) 1.00880(15) 0.0211(6) Uani 1 1 d D U . . .
H8PA H 0.2065 0.4437 1.0254 0.025 Uiso 1 1 calc R . . . .
H8PB H 0.1826 0.3736 1.0108 0.025 Uiso 1 1 calc R . . . .
O1A O 0.77627(12) 0.57472(11) 0.38987(12) 0.0265(5) Uani 1 1 d D U . . .
N2A N 0.76143(13) 0.66731(13) 0.44813(12) 0.0198(5) Uani 1 1 d D U . . .
N1A N 0.85609(13) 0.65298(12) 0.39424(12) 0.0192(5) Uani 1 1 d D U . . .
C2A C 0.80697(15) 0.71639(14) 0.46966(15) 0.0170(6) Uani 1 1 d D U . . .
H2A H 0.8315 0.7008 0.5083 0.020 Uiso 1 1 calc R . . . .
C1A C 0.85467(16) 0.71870(15) 0.41330(15) 0.0186(6) Uani 1 1 d D U . . .
H1A H 0.8333 0.7433 0.3779 0.022 Uiso 1 1 calc R . . . .
C6A C 0.91811(16) 0.75169(14) 0.43244(16) 0.0207(6) Uani 1 1 d D U . . .
H6AA H 0.9499 0.7522 0.3961 0.025 Uiso 1 1 calc R . . . .
H6AB H 0.9392 0.7302 0.4694 0.025 Uiso 1 1 calc R . . . .
C5A C 0.89792(16) 0.81918(16) 0.45104(16) 0.0233(7) Uani 1 1 d D U . . .
H5AA H 0.9374 0.8416 0.4676 0.028 Uiso 1 1 calc R . . . .
H5AB H 0.8824 0.8415 0.4121 0.028 Uiso 1 1 calc R . . . .
C4A C 0.84287(17) 0.82108(17) 0.50216(16) 0.0247(7) Uani 1 1 d D U . . .
H4AA H 0.8291 0.8652 0.5089 0.030 Uiso 1 1 calc R . . . .
H4AB H 0.8609 0.8052 0.5434 0.030 Uiso 1 1 calc R . . . .
C3A C 0.78142(16) 0.78192(15) 0.48369(16) 0.0215(6) Uani 1 1 d D U . . .
H3AA H 0.7491 0.7811 0.5195 0.026 Uiso 1 1 calc R . . . .
H3AB H 0.7594 0.7998 0.4452 0.026 Uiso 1 1 calc R . . . .
C7A C 0.79612(16) 0.62580(15) 0.40883(14) 0.0201(6) Uani 1 1 d D U . . .
C8A C 0.89367(16) 0.63273(16) 0.33832(15) 0.0203(6) Uani 1 1 d D U . . .
H8AA H 0.8722 0.5952 0.3194 0.024 Uiso 1 1 calc R . . . .
H8AB H 0.8933 0.6664 0.3055 0.024 Uiso 1 1 calc R . . . .
O1B O 1.01024(12) 0.69128(10) 0.28743(10) 0.0215(5) Uani 1 1 d D U . . .
N1B N 0.96130(14) 0.61801(13) 0.35494(12) 0.0192(5) Uani 1 1 d D U . . .
N2B N 1.06860(14) 0.60643(13) 0.32939(12) 0.0187(5) Uani 1 1 d D U . . .
C1B C 0.98033(16) 0.55465(15) 0.37480(15) 0.0203(6) Uani 1 1 d D U . . .
H1B H 0.9717 0.5255 0.3380 0.024 Uiso 1 1 calc R . . . .
C2B C 1.05479(16) 0.56207(15) 0.38217(15) 0.0200(6) Uani 1 1 d D U . . .
H2B H 1.0641 0.5834 0.4241 0.024 Uiso 1 1 calc R . . . .
C3B C 1.08757(18) 0.49813(16) 0.38290(18) 0.0270(7) Uani 1 1 d D U . . .
H3BA H 1.1363 0.5024 0.3874 0.032 Uiso 1 1 calc R . . . .
H3BB H 1.0779 0.4752 0.3425 0.032 Uiso 1 1 calc R . . . .
C4B C 1.0585(2) 0.46300(18) 0.44087(19) 0.0337(8) Uani 1 1 d D U . . .
H4BA H 1.0758 0.4195 0.4408 0.040 Uiso 1 1 calc R . . . .
H4BB H 1.0741 0.4836 0.4808 0.040 Uiso 1 1 calc R . . . .
C5B C 0.98229(19) 0.46064(17) 0.44177(17) 0.0298(8) Uani 1 1 d D U . . .
H5BA H 0.9674 0.4415 0.4827 0.036 Uiso 1 1 calc R . . . .
H5BB H 0.9667 0.4335 0.4062 0.036 Uiso 1 1 calc R . . . .
C6B C 0.95031(18) 0.52623(16) 0.43478(17) 0.0260(7) Uani 1 1 d D U . . .
H6BA H 0.9015 0.5226 0.4303 0.031 Uiso 1 1 calc R . . . .
H6BB H 0.9603 0.5525 0.4729 0.031 Uiso 1 1 calc R . . . .
C7B C 1.01295(15) 0.64349(14) 0.32040(13) 0.0185(6) Uani 1 1 d D U . . .
C8B C 1.13413(16) 0.63197(16) 0.31631(14) 0.0209(6) Uani 1 1 d D U . . .
H8BA H 1.1619 0.5983 0.2976 0.025 Uiso 1 1 calc R . . . .
H8BB H 1.1296 0.6653 0.2834 0.025 Uiso 1 1 calc R . . . .
O1C O 1.23845(12) 0.57260(12) 0.38811(12) 0.0299(5) Uani 1 1 d D U . . .
N1C N 1.22876(13) 0.65453(13) 0.46083(13) 0.0207(5) Uani 1 1 d D U . . .
N2C N 1.16871(13) 0.65783(14) 0.37108(12) 0.0214(5) Uani 1 1 d D U . . .
C1C C 1.20243(16) 0.71837(16) 0.45608(15) 0.0212(6) Uani 1 1 d D U . . .
H1C H 1.2347 0.7443 0.4310 0.025 Uiso 1 1 calc R . . . .
C2C C 1.14191(16) 0.70656(15) 0.41435(15) 0.0186(6) Uani 1 1 d D U . . .
H2C H 1.1065 0.6872 0.4417 0.022 Uiso 1 1 calc R . . . .
C3C C 1.11568(16) 0.76808(15) 0.38756(15) 0.0219(6) Uani 1 1 d D U . . .
H3CA H 1.0762 0.7607 0.3602 0.026 Uiso 1 1 calc R . . . .
H3CB H 1.1502 0.7894 0.3615 0.026 Uiso 1 1 calc R . . . .
C4C C 1.09708(18) 0.80824(16) 0.44690(16) 0.0239(7) Uani 1 1 d D U . . .
H4CA H 1.0817 0.8500 0.4322 0.029 Uiso 1 1 calc R . . . .
H4CB H 1.0598 0.7879 0.4699 0.029 Uiso 1 1 calc R . . . .
C5C C 1.15569(19) 0.81697(17) 0.49379(17) 0.0283(7) Uani 1 1 d D U . . .
H5CA H 1.1405 0.8415 0.5315 0.034 Uiso 1 1 calc R . . . .
H5CB H 1.1911 0.8413 0.4721 0.034 Uiso 1 1 calc R . . . .
C6C C 1.18452(19) 0.75384(16) 0.51714(16) 0.0258(7) Uani 1 1 d D U . . .
H6CA H 1.2244 0.7607 0.5441 0.031 Uiso 1 1 calc R . . . .
H6CB H 1.1512 0.7303 0.5425 0.031 Uiso 1 1 calc R . . . .
C7C C 1.21475(16) 0.62347(17) 0.40478(15) 0.0222(7) Uani 1 1 d D U . . .
C8C C 1.28654(16) 0.63898(18) 0.49910(16) 0.0245(7) Uani 1 1 d D U . . .
H8CA H 1.3065 0.5996 0.4829 0.029 Uiso 1 1 calc R . . . .
H8CB H 1.3201 0.6728 0.4950 0.029 Uiso 1 1 calc R . . . .
O1D O 1.33396(11) 0.71202(12) 0.60627(12) 0.0253(5) Uani 1 1 d D U . . .
N1D N 1.26856(14) 0.63140(13) 0.56593(13) 0.0208(6) Uani 1 1 d D U . . .
N2D N 1.28547(14) 0.63624(14) 0.67174(13) 0.0209(6) Uani 1 1 d D U . . .
C1D C 1.24377(16) 0.57232(15) 0.59230(15) 0.0216(6) Uani 1 1 d D U . . .
H1D H 1.2809 0.5412 0.5922 0.026 Uiso 1 1 calc R . . . .
C2D C 1.23052(16) 0.59190(15) 0.66154(15) 0.0194(6) Uani 1 1 d D U . . .
H2D H 1.1879 0.6161 0.6625 0.023 Uiso 1 1 calc R . . . .
C3D C 1.22218(18) 0.53440(16) 0.70353(16) 0.0239(7) Uani 1 1 d D U . . .
H3DA H 1.2147 0.5467 0.7489 0.029 Uiso 1 1 calc R . . . .
H3DB H 1.2622 0.5075 0.7013 0.029 Uiso 1 1 calc R . . . .
C4D C 1.16147(19) 0.49953(16) 0.67685(17) 0.0268(7) Uani 1 1 d D U . . .
H4DA H 1.1214 0.5256 0.6838 0.032 Uiso 1 1 calc R . . . .
H4DB H 1.1555 0.4600 0.7012 0.032 Uiso 1 1 calc R . . . .
C5D C 1.16709(18) 0.48396(16) 0.60461(17) 0.0274(7) Uani 1 1 d D U . . .
H5DA H 1.2024 0.4522 0.5985 0.033 Uiso 1 1 calc R . . . .
H5DB H 1.1247 0.4653 0.5898 0.033 Uiso 1 1 calc R . . . .
C6D C 1.18300(17) 0.54169(15) 0.56267(16) 0.0227(7) Uani 1 1 d D U . . .
H6DA H 1.1923 0.5288 0.5178 0.027 Uiso 1 1 calc R . . . .
H6DB H 1.1451 0.5713 0.5625 0.027 Uiso 1 1 calc R . . . .
C7D C 1.29931(14) 0.66491(16) 0.61415(15) 0.0202(6) Uani 1 1 d D U . . .
C8D C 1.29924(16) 0.66898(17) 0.73198(15) 0.0225(7) Uani 1 1 d D U . . .
H8DA H 1.3188 0.6386 0.7626 0.027 Uiso 1 1 calc R . . . .
H8DB H 1.3332 0.7016 0.7235 0.027 Uiso 1 1 calc R . . . .
O1E O 1.23006(12) 0.62471(12) 0.84363(11) 0.0260(5) Uani 1 1 d D U . . .
N1E N 1.15213(14) 0.70199(13) 0.82346(13) 0.0218(6) Uani 1 1 d D U . . .
N2E N 1.24298(14) 0.69855(13) 0.76268(13) 0.0217(6) Uani 1 1 d D U . . .
C1E C 1.15491(17) 0.76170(16) 0.78873(15) 0.0226(6) Uani 1 1 d D U . . .
H1E H 1.1803 0.7923 0.8157 0.027 Uiso 1 1 calc R . . . .
C2E C 1.19791(16) 0.74370(16) 0.73158(15) 0.0203(6) Uani 1 1 d D U . . .
H2E H 1.1697 0.7206 0.6998 0.024 Uiso 1 1 calc R . . . .
C3E C 1.22476(19) 0.80198(17) 0.69944(19) 0.0285(8) Uani 1 1 d D U . . .
H3EA H 1.2532 0.7907 0.6624 0.034 Uiso 1 1 calc R . . . .
H3EB H 1.2513 0.8270 0.7302 0.034 Uiso 1 1 calc R . . . .
C4E C 1.1634(2) 0.83938(18) 0.67669(18) 0.0318(8) Uani 1 1 d D U . . .
H4EA H 1.1785 0.8799 0.6587 0.038 Uiso 1 1 calc R . . . .
H4EB H 1.1414 0.8158 0.6416 0.038 Uiso 1 1 calc R . . . .
C5E C 1.1122(2) 0.85246(18) 0.72925(18) 0.0334(8) Uani 1 1 d D U . . .
H5EA H 1.0723 0.8716 0.7094 0.040 Uiso 1 1 calc R . . . .
H5EB H 1.1310 0.8832 0.7600 0.040 Uiso 1 1 calc R . . . .
C6E C 1.09128(18) 0.79330(18) 0.76639(18) 0.0286(8) Uani 1 1 d D U . . .
H6EA H 1.0633 0.8047 0.8038 0.034 Uiso 1 1 calc R . . . .
H6EB H 1.0656 0.7648 0.7381 0.034 Uiso 1 1 calc R . . . .
C7E C 1.21019(16) 0.67039(16) 0.81280(15) 0.0213(6) Uani 1 1 d D U . . .
C8E C 1.11615(16) 0.69534(17) 0.88303(16) 0.0238(7) Uani 1 1 d D U . . .
H8EA H 1.1388 0.6639 0.9104 0.029 Uiso 1 1 calc R . . . .
H8EB H 1.1165 0.7359 0.9063 0.029 Uiso 1 1 calc R . . . .
O1F O 0.99766(13) 0.76345(11) 0.91667(10) 0.0263(5) Uani 1 1 d D U . . .
N1F N 1.04843(14) 0.67609(13) 0.87256(13) 0.0222(6) Uani 1 1 d D U . . .
N2F N 0.94044(13) 0.67046(13) 0.89768(12) 0.0212(5) Uani 1 1 d D U . . .
C1F C 1.02966(17) 0.60982(15) 0.86787(15) 0.0219(7) Uani 1 1 d D U . . .
H1F H 1.0368 0.5899 0.9109 0.026 Uiso 1 1 calc R . . . .
C2F C 0.95552(16) 0.61558(15) 0.85663(15) 0.0203(6) Uani 1 1 d D U . . .
H2F H 0.9478 0.6274 0.8107 0.024 Uiso 1 1 calc R . . . .
C3F C 0.92202(18) 0.55289(16) 0.86947(18) 0.0278(7) Uani 1 1 d D U . . .
H3FA H 0.8734 0.5562 0.8631 0.033 Uiso 1 1 calc R . . . .
H3FB H 0.9307 0.5388 0.9141 0.033 Uiso 1 1 calc R . . . .
C4F C 0.95257(19) 0.50663(17) 0.8207(2) 0.0307(8) Uani 1 1 d D U . . .
H4FA H 0.9342 0.4643 0.8287 0.037 Uiso 1 1 calc R . . . .
H4FB H 0.9393 0.5194 0.7767 0.037 Uiso 1 1 calc R . . . .
C5F C 1.02881(18) 0.50338(17) 0.82420(18) 0.0280(8) Uani 1 1 d D U . . .
H5FA H 1.0453 0.4757 0.7894 0.034 Uiso 1 1 calc R . . . .
H5FB H 1.0421 0.4846 0.8659 0.034 Uiso 1 1 calc R . . . .
C6F C 1.06140(18) 0.56867(16) 0.81751(17) 0.0256(7) Uani 1 1 d D U . . .
H6FA H 1.1099 0.5658 0.8247 0.031 Uiso 1 1 calc R . . . .
H6FB H 1.0535 0.5860 0.7740 0.031 Uiso 1 1 calc R . . . .
C7F C 0.99591(17) 0.70929(15) 0.89713(14) 0.0205(6) Uani 1 1 d D U . . .
C8F C 0.87476(17) 0.69778(16) 0.90325(15) 0.0218(7) Uani 1 1 d D U . . .
H8FA H 0.8463 0.6681 0.9274 0.026 Uiso 1 1 calc R . . . .
H8FB H 0.8784 0.7365 0.9293 0.026 Uiso 1 1 calc R . . . .
O1G O 0.77648(14) 0.62357(13) 0.84006(12) 0.0303(6) Uani 1 1 d D U . . .
N1G N 0.78877(14) 0.68948(13) 0.75242(12) 0.0193(5) Uani 1 1 d D U . . .
N2G N 0.84143(14) 0.71335(13) 0.84360(13) 0.0213(6) Uani 1 1 d D U . . .
C1G C 0.81062(17) 0.75460(15) 0.74668(15) 0.0205(6) Uani 1 1 d D U . . .
H1G H 0.7745 0.7823 0.7634 0.025 Uiso 1 1 calc R . . . .
C2G C 0.86763(17) 0.75552(15) 0.79451(15) 0.0221(7) Uani 1 1 d D U . . .
H2G H 0.9075 0.7356 0.7742 0.027 Uiso 1 1 calc R . . . .
C3G C 0.8842(2) 0.82294(17) 0.81166(19) 0.0344(8) Uani 1 1 d D U . . .
H3GA H 0.9209 0.8246 0.8434 0.041 Uiso 1 1 calc R . . . .
H3GB H 0.8449 0.8444 0.8300 0.041 Uiso 1 1 calc R . . . .
C4G C 0.9053(2) 0.8541(2) 0.7476(2) 0.0449(11) Uani 1 1 d D U . . .
H4GA H 0.9134 0.8993 0.7555 0.054 Uiso 1 1 calc R . . . .
H4GB H 0.9478 0.8353 0.7334 0.054 Uiso 1 1 calc R . . . .
C5G C 0.8540(2) 0.8475(2) 0.6931(2) 0.0414(10) Uani 1 1 d D U . . .
H5GA H 0.8144 0.8731 0.7037 0.050 Uiso 1 1 calc R . . . .
H5GB H 0.8734 0.8645 0.6529 0.050 Uiso 1 1 calc R . . . .
C6G C 0.8322(2) 0.77938(17) 0.68143(17) 0.0279(8) Uani 1 1 d D U . . .
H6GA H 0.7949 0.7778 0.6504 0.033 Uiso 1 1 calc R . . . .
H6GB H 0.8695 0.7542 0.6642 0.033 Uiso 1 1 calc R . . . .
C7G C 0.79995(16) 0.67041(16) 0.81472(15) 0.0206(6) Uani 1 1 d D U . . .
C8G C 0.73103(16) 0.66697(17) 0.71763(15) 0.0216(6) Uani 1 1 d D U . . .
H8GA H 0.7102 0.6324 0.7422 0.026 Uiso 1 1 calc R . . . .
H8GB H 0.6982 0.7013 0.7139 0.026 Uiso 1 1 calc R . . . .
O1H O 0.68328(12) 0.71733(11) 0.59901(12) 0.0240(5) Uani 1 1 d D U . . .
N1H N 0.74789(13) 0.64486(13) 0.65418(13) 0.0202(5) Uani 1 1 d D U . . .
N2H N 0.72207(14) 0.62573(13) 0.55156(13) 0.0203(5) Uani 1 1 d D U . . .
C1H C 0.76662(16) 0.57984(15) 0.64197(15) 0.0200(6) Uani 1 1 d D U . . .
H1H H 0.7279 0.5522 0.6522 0.024 Uiso 1 1 calc R . . . .
C2H C 0.77573(16) 0.58199(15) 0.56897(15) 0.0197(6) Uani 1 1 d D U . . .
H2H H 0.8193 0.6026 0.5594 0.024 Uiso 1 1 calc R . . . .
C3H C 0.7774(2) 0.51554(16) 0.54246(17) 0.0280(7) Uani 1 1 d D U . . .
H3HA H 0.7815 0.5160 0.4950 0.034 Uiso 1 1 calc R . . . .
H3HB H 0.7365 0.4925 0.5543 0.034 Uiso 1 1 calc R . . . .
C4H C 0.8388(2) 0.48489(18) 0.57345(17) 0.0316(8) Uani 1 1 d D U . . .
H4HA H 0.8792 0.5069 0.5583 0.038 Uiso 1 1 calc R . . . .
H4HB H 0.8417 0.4407 0.5591 0.038 Uiso 1 1 calc R . . . .
C5H C 0.8371(2) 0.48660(17) 0.64756(18) 0.0313(8) Uani 1 1 d D U . . .
H5HA H 0.8001 0.4599 0.6630 0.038 Uiso 1 1 calc R . . . .
H5HB H 0.8791 0.4688 0.6645 0.038 Uiso 1 1 calc R . . . .
C6H C 0.82814(17) 0.55309(16) 0.67407(16) 0.0243(7) Uani 1 1 d D U . . .
H6HA H 0.8223 0.5520 0.7214 0.029 Uiso 1 1 calc R . . . .
H6HB H 0.8675 0.5792 0.6640 0.029 Uiso 1 1 calc R . . . .
C7H C 0.71469(14) 0.66784(15) 0.60103(14) 0.0188(6) Uani 1 1 d D U . . .
C8H C 0.70597(16) 0.64392(18) 0.48552(15) 0.0230(7) Uani 1 1 d D U . . .
H8HA H 0.6870 0.6071 0.4631 0.028 Uiso 1 1 calc R . . . .
H8HB H 0.6712 0.6767 0.4869 0.028 Uiso 1 1 calc R . . . .
P1T P 0.50811(4) 0.76475(4) 0.60957(4) 0.01694(14) Uani 1 1 d . U . . .
C1T C 0.57564(15) 0.81572(16) 0.63174(15) 0.0200(6) Uani 1 1 d D U . . .
H1TA H 0.5599 0.8451 0.6653 0.024 Uiso 1 1 calc R . . . .
H1TB H 0.6116 0.7900 0.6508 0.024 Uiso 1 1 calc R . . . .
C2T C 0.60453(16) 0.85385(16) 0.57605(16) 0.0239(7) Uani 1 1 d D U . . .
H2TA H 0.6132 0.8255 0.5393 0.029 Uiso 1 1 calc R . . . .
H2TB H 0.5714 0.8854 0.5620 0.029 Uiso 1 1 calc R . . . .
C3T C 0.66854(17) 0.88709(17) 0.59434(18) 0.0276(7) Uani 1 1 d D U . . .
H3TA H 0.6610 0.9112 0.6344 0.033 Uiso 1 1 calc R . . . .
H3TB H 0.7030 0.8552 0.6035 0.033 Uiso 1 1 calc R . . . .
C4T C 0.69410(19) 0.93087(18) 0.5435(2) 0.0354(9) Uani 1 1 d D U . . .
H4TA H 0.7003 0.9078 0.5032 0.053 Uiso 1 1 calc GR . . . .
H4TB H 0.7367 0.9486 0.5574 0.053 Uiso 1 1 calc GR . . . .
H4TC H 0.6620 0.9648 0.5368 0.053 Uiso 1 1 calc GR . . . .
C5T C 0.47679(15) 0.72762(15) 0.68131(14) 0.0186(6) Uani 1 1 d D U . . .
H5TA H 0.4659 0.7604 0.7134 0.022 Uiso 1 1 calc R . . . .
H5TB H 0.4353 0.7050 0.6707 0.022 Uiso 1 1 calc R . . . .
C6T C 0.52669(17) 0.68113(18) 0.71126(16) 0.0249(7) Uani 1 1 d D U . . .
H6TA H 0.5369 0.6478 0.6796 0.030 Uiso 1 1 calc R . . . .
H6TB H 0.5686 0.7035 0.7212 0.030 Uiso 1 1 calc R . . . .
C7T C 0.5004(2) 0.65139(19) 0.77188(18) 0.0368(9) Uani 1 1 d D U . . .
H7TA H 0.4576 0.6306 0.7619 0.044 Uiso 1 1 calc R . . . .
H7TB H 0.4913 0.6850 0.8036 0.044 Uiso 1 1 calc R . . . .
C8T C 0.54633(19) 0.60360(17) 0.80255(17) 0.0290(8) Uani 1 1 d D U . . .
H8TA H 0.5511 0.5674 0.7739 0.043 Uiso 1 1 calc GR . . . .
H8TB H 0.5276 0.5899 0.8437 0.043 Uiso 1 1 calc GR . . . .
H8TC H 0.5900 0.6227 0.8099 0.043 Uiso 1 1 calc GR . . . .
C9T C 0.53552(16) 0.70483(15) 0.55470(15) 0.0202(6) Uani 1 1 d D U . . .
H9TA H 0.5513 0.7253 0.5148 0.024 Uiso 1 1 calc R . . . .
H9TB H 0.5738 0.6827 0.5742 0.024 Uiso 1 1 calc R . . . .
C10T C 0.48255(16) 0.65632(15) 0.53688(15) 0.0221(6) Uani 1 1 d D U . . .
H10A H 0.4613 0.6404 0.5766 0.027 Uiso 1 1 calc R . . . .
H10B H 0.4478 0.6766 0.5103 0.027 Uiso 1 1 calc R . . . .
C11T C 0.51262(19) 0.60137(16) 0.49952(17) 0.0276(8) Uani 1 1 d D U . . .
H11A H 0.5438 0.5783 0.5277 0.033 Uiso 1 1 calc R . . . .
H11B H 0.5381 0.6177 0.4624 0.033 Uiso 1 1 calc R . . . .
C12T C 0.4588(2) 0.55636(19) 0.4754(2) 0.0379(9) Uani 1 1 d D U . . .
H12A H 0.4324 0.5771 0.4419 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.4299 0.5445 0.5113 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.4798 0.5187 0.4575 0.057 Uiso 1 1 calc GR . . . .
C13T C 0.44373(17) 0.80937(16) 0.57076(16) 0.0242(7) Uani 1 1 d D U . . .
H13A H 0.4623 0.8287 0.5314 0.029 Uiso 1 1 calc R . . . .
H13B H 0.4080 0.7803 0.5573 0.029 Uiso 1 1 calc R . . . .
C14T C 0.41342(19) 0.86075(19) 0.6121(2) 0.0350(8) Uani 1 1 d D U . . .
H14A H 0.4487 0.8904 0.6255 0.042 Uiso 1 1 calc R . . . .
H14B H 0.3942 0.8418 0.6515 0.042 Uiso 1 1 calc R . . . .
C15T C 0.3593(2) 0.8964(2) 0.5760(2) 0.0497(12) Uani 1 1 d D U . . .
H15A H 0.3790 0.9162 0.5373 0.060 Uiso 1 1 calc R . . . .
H15B H 0.3250 0.8664 0.5615 0.060 Uiso 1 1 calc R . . . .
C16T C 0.3274(3) 0.9459(3) 0.6160(3) 0.0711(17) Uani 1 1 d D U . . .
H16A H 0.2961 0.9698 0.5895 0.107 Uiso 1 1 calc GR . . . .
H16B H 0.3615 0.9741 0.6330 0.107 Uiso 1 1 calc GR . . . .
H16C H 0.3035 0.9262 0.6518 0.107 Uiso 1 1 calc GR . . . .
P1R P 0.97508(4) 0.73857(4) 0.11051(4) 0.01630(14) Uani 1 1 d . U . . .
C1R C 0.90723(16) 0.70242(15) 0.06769(14) 0.0182(6) Uani 1 1 d D U . . .
H1RA H 0.8797 0.7356 0.0477 0.022 Uiso 1 1 calc R . . . .
H1RB H 0.9254 0.6760 0.0327 0.022 Uiso 1 1 calc R . . . .
C2R C 0.86282(16) 0.66150(16) 0.11141(15) 0.0241(6) Uani 1 1 d D U . . .
H2RA H 0.8913 0.6340 0.1381 0.029 Uiso 1 1 calc R . . . .
H2RB H 0.8373 0.6890 0.1408 0.029 Uiso 1 1 calc R . . . .
C3R C 0.81452(18) 0.62107(17) 0.07270(18) 0.0293(8) Uani 1 1 d D U . . .
H3RA H 0.7805 0.6038 0.1022 0.035 Uiso 1 1 calc R . . . .
H3RB H 0.7914 0.6480 0.0409 0.035 Uiso 1 1 calc R . . . .
C4R C 0.8475(3) 0.5674(2) 0.0376(2) 0.0429(10) Uani 1 1 d D U . . .
H4RA H 0.8810 0.5840 0.0078 0.064 Uiso 1 1 calc GR . . . .
H4RB H 0.8140 0.5438 0.0133 0.064 Uiso 1 1 calc GR . . . .
H4RC H 0.8690 0.5395 0.0688 0.064 Uiso 1 1 calc GR . . . .
C5R C 1.01452(16) 0.79749(15) 0.06162(14) 0.0195(6) Uani 1 1 d D U . . .
H5RA H 1.0525 0.8150 0.0861 0.023 Uiso 1 1 calc R . . . .
H5RB H 1.0328 0.7769 0.0228 0.023 Uiso 1 1 calc R . . . .
C6R C 0.97015(16) 0.85177(15) 0.04007(15) 0.0206(6) Uani 1 1 d D U . . .
H6RA H 0.9357 0.8358 0.0103 0.025 Uiso 1 1 calc R . . . .
H6RB H 0.9474 0.8698 0.0780 0.025 Uiso 1 1 calc R . . . .
C7R C 1.01016(18) 0.90280(16) 0.00662(17) 0.0271(7) Uani 1 1 d D U . . .
H7RA H 1.0350 0.8840 -0.0297 0.033 Uiso 1 1 calc R . . . .
H7RB H 1.0429 0.9203 0.0373 0.033 Uiso 1 1 calc R . . . .
C8R C 0.9664(2) 0.95584(18) -0.01870(19) 0.0366(9) Uani 1 1 d D U . . .
H8RA H 0.9376 0.9711 0.0160 0.055 Uiso 1 1 calc GR . . . .
H8RB H 0.9390 0.9402 -0.0542 0.055 Uiso 1 1 calc GR . . . .
H8RC H 0.9945 0.9903 -0.0341 0.055 Uiso 1 1 calc GR . . . .
C9R C 0.94311(16) 0.77510(15) 0.18219(14) 0.0183(6) Uani 1 1 d D U . . .
H9RA H 0.9022 0.7984 0.1707 0.022 Uiso 1 1 calc R . . . .
H9RB H 0.9303 0.7416 0.2128 0.022 Uiso 1 1 calc R . . . .
C10R C 0.99017(16) 0.82013(15) 0.21664(14) 0.0189(6) Uani 1 1 d D U . . .
H10C H 1.0311 0.7975 0.2294 0.023 Uiso 1 1 calc R . . . .
H10D H 1.0029 0.8546 0.1871 0.023 Uiso 1 1 calc R . . . .
C11R C 0.95674(18) 0.84718(16) 0.27595(16) 0.0251(7) Uani 1 1 d D U . . .
H11C H 0.9425 0.8124 0.3043 0.030 Uiso 1 1 calc R . . . .
H11D H 0.9165 0.8706 0.2627 0.030 Uiso 1 1 calc R . . . .
C12R C 1.0026(2) 0.89100(16) 0.31374(16) 0.0289(7) Uani 1 1 d D U . . .
H12D H 0.9791 0.9068 0.3518 0.043 Uiso 1 1 calc GR . . . .
H12E H 1.0156 0.9264 0.2864 0.043 Uiso 1 1 calc GR . . . .
H12F H 1.0423 0.8679 0.3273 0.043 Uiso 1 1 calc GR . . . .
C13R C 1.03540(16) 0.67911(15) 0.13145(14) 0.0193(6) Uani 1 1 d D U . . .
H13C H 1.0696 0.6982 0.1595 0.023 Uiso 1 1 calc R . . . .
H13D H 1.0128 0.6459 0.1566 0.023 Uiso 1 1 calc R . . . .
C14R C 1.06979(16) 0.64892(16) 0.07389(16) 0.0225(7) Uani 1 1 d D U . . .
H14C H 1.0366 0.6257 0.0480 0.027 Uiso 1 1 calc R . . . .
H14D H 1.0892 0.6821 0.0463 0.027 Uiso 1 1 calc R . . . .
C15R C 1.12449(17) 0.60410(16) 0.09515(18) 0.0273(7) Uani 1 1 d D U . . .
H15C H 1.1508 0.6241 0.1298 0.033 Uiso 1 1 calc R . . . .
H15D H 1.1040 0.5657 0.1131 0.033 Uiso 1 1 calc R . . . .
C16R C 1.17074(19) 0.58586(19) 0.0406(2) 0.0357(9) Uani 1 1 d D U . . .
H16D H 1.1929 0.6235 0.0239 0.054 Uiso 1 1 calc GR . . . .
H16E H 1.1450 0.5661 0.0060 0.054 Uiso 1 1 calc GR . . . .
H16F H 1.2042 0.5563 0.0565 0.054 Uiso 1 1 calc GR . . . .
O4SB O 0.2548(7) 0.5263(5) 0.2108(6) 0.0602(17) Uani 0.292(6) 1 d D U P A 2
H4SB H 0.2764 0.5139 0.1787 0.090 Uiso 0.292(6) 1 calc GR . P A 2
C4SB C 0.2012(9) 0.4845(8) 0.2227(10) 0.062(4) Uani 0.292(6) 1 d D U P A 2
H4SA H 0.1696 0.4863 0.1868 0.093 Uiso 0.292(6) 1 calc GR . P A 2
H4SC H 0.1786 0.4966 0.2626 0.093 Uiso 0.292(6) 1 calc GR . P A 2
H4SD H 0.2183 0.4416 0.2269 0.093 Uiso 0.292(6) 1 calc GR . P A 2
O3S O 0.45355(19) 0.46938(16) 0.3174(2) 0.0645(10) Uani 1 1 d D U . . .
H3S H 0.4154 0.4853 0.3165 0.097 Uiso 1 1 calc GR . . . .
C3S C 0.5011(3) 0.5158(2) 0.3034(2) 0.0495(11) Uani 1 1 d D U . . .
H3SA H 0.5175 0.5341 0.3437 0.074 Uiso 1 1 calc GR . . . .
H3SB H 0.4807 0.5487 0.2770 0.074 Uiso 1 1 calc GR . . . .
H3SC H 0.5382 0.4969 0.2799 0.074 Uiso 1 1 calc GR . . . .
O1S O 0.94095(19) 0.55016(15) 0.21104(18) 0.0529(9) Uani 1 1 d D U . . .
H1S H 0.9018 0.5375 0.2054 0.079 Uiso 1 1 calc GR . . . .
C1S C 0.9858(3) 0.5005(2) 0.1988(3) 0.0594(14) Uani 1 1 d D U . . .
H1SA H 1.0314 0.5167 0.1990 0.089 Uiso 1 1 calc GR . . . .
H1SB H 0.9760 0.4821 0.1566 0.089 Uiso 1 1 calc GR . . . .
H1SC H 0.9812 0.4684 0.2322 0.089 Uiso 1 1 calc GR . . . .
O4S O 0.3264(2) 0.5210(2) 0.3055(2) 0.0455(13) Uani 0.708(6) 1 d D U P A 1
H4S H 0.3080 0.5387 0.3369 0.068 Uiso 0.708(6) 1 calc GR . P A 1
C4S C 0.2754(4) 0.4964(3) 0.2617(4) 0.0602(17) Uani 0.708(6) 1 d D U P A 1
H4SE H 0.2783 0.5183 0.2203 0.090 Uiso 0.708(6) 1 calc GR . P A 1
H4SF H 0.2313 0.5032 0.2805 0.090 Uiso 0.708(6) 1 calc GR . P A 1
H4SG H 0.2826 0.4514 0.2551 0.090 Uiso 0.708(6) 1 calc GR . P A 1
O2S O 0.8132(2) 0.51015(19) 0.19565(16) 0.0632(11) Uani 1 1 d D U . . .
H2S H 0.7987 0.4863 0.1667 0.095 Uiso 1 1 calc GR . . . .
C2S C 0.7683(3) 0.5113(4) 0.2472(3) 0.077(2) Uani 1 1 d D U . . .
H2SA H 0.7855 0.5387 0.2812 0.115 Uiso 1 1 calc GR . . . .
H2SB H 0.7627 0.4687 0.2642 0.115 Uiso 1 1 calc GR . . . .
H2SC H 0.7253 0.5273 0.2323 0.115 Uiso 1 1 calc GR . . . .
I1AP I 0.50762(3) 0.31979(5) 0.89188(3) 0.0342(2) Uani 0.530(2) 1 d D U P B 1
O1AP O 0.4958(5) 0.2399(3) 0.9137(4) 0.083(3) Uani 0.530(2) 1 d D U P B 1
O2AP O 0.5936(4) 0.3320(6) 0.8920(8) 0.068(3) Uani 0.530(2) 1 d D U P B 1
O3AP O 0.4625(5) 0.3690(4) 0.9433(4) 0.072(2) Uani 0.530(2) 1 d D U P B 1
O4AP O 0.4761(7) 0.3295(8) 0.8125(4) 0.064(3) Uani 0.530(2) 1 d D U P B 1
I1AQ I 0.5178(2) 0.3532(3) 0.9007(2) 0.0300(4) Uani 0.123(2) 1 d D U P C 3
O1AQ O 0.5250(14) 0.4184(11) 0.8486(12) 0.061(6) Uani 0.123(2) 1 d D U P C 3
O2AQ O 0.5637(14) 0.2877(11) 0.8736(15) 0.076(6) Uani 0.123(2) 1 d D U P C 3
O3AQ O 0.4325(7) 0.3298(13) 0.9016(12) 0.048(5) Uani 0.123(2) 1 d D U P C 3
O4AQ O 0.5446(11) 0.3693(11) 0.9783(6) 0.042(6) Uani 0.123(2) 1 d D U P C 3
I1AK I 0.99930(12) 0.67979(12) 0.62029(11) 0.0242(3) Uani 0.431(3) 1 d D U P D
1
O1AK O 0.9910(5) 0.7614(3) 0.6046(7) 0.055(3) Uani 0.431(3) 1 d D U P D 1
O2AK O 0.9655(8) 0.6655(8) 0.6983(4) 0.050(3) Uani 0.431(3) 1 d D U P D 1
O3AK O 0.9537(6) 0.6366(5) 0.5637(6) 0.066(3) Uani 0.431(3) 1 d D U P D 1
O4AK O 1.0831(4) 0.6588(7) 0.6233(7) 0.066(3) Uani 0.431(3) 1 d D U P D 1
I1AL I 1.0051(4) 0.6761(5) 0.6070(3) 0.0494(17) Uani 0.192(3) 1 d D U P E 3
O1AL O 1.0159(11) 0.7588(6) 0.6043(16) 0.060(6) Uani 0.192(3) 1 d D U P E 3
O2AL O 1.0469(9) 0.6444(9) 0.5382(7) 0.059(5) Uani 0.192(3) 1 d D U P E 3
O3AL O 1.0436(11) 0.6466(10) 0.6757(7) 0.075(5) Uani 0.192(3) 1 d D U P E 3
O4AL O 0.9202(6) 0.6621(12) 0.5952(10) 0.060(5) Uani 0.192(3) 1 d D U P E 3
I1AM I 1.00130(4) 0.64249(8) 0.61995(6) 0.0348(3) Uani 0.377(3) 1 d D U P F 2
O1AM O 1.0043(6) 0.5598(4) 0.6229(7) 0.086(4) Uani 0.377(3) 1 d D U P F 2
O2AM O 0.9827(11) 0.6647(12) 0.7009(6) 0.075(5) Uani 0.377(3) 1 d D U P F 2
O3AM O 0.9361(6) 0.6640(8) 0.5694(6) 0.066(4) Uani 0.377(3) 1 d D U P F 2
O4AM O 1.0790(5) 0.6709(9) 0.6027(9) 0.078(4) Uani 0.377(3) 1 d D U P F 2
I1AO I 0.51382(7) 0.35540(9) 0.88035(10) 0.0300(4) Uani 0.346(3) 1 d D U P G 2
O1AO O 0.5259(7) 0.4377(4) 0.8804(9) 0.092(5) Uani 0.346(3) 1 d D U P G 2
O2AO O 0.5864(7) 0.3138(8) 0.8996(12) 0.069(4) Uani 0.346(3) 1 d D U P G 2
O3AO O 0.4483(7) 0.3357(9) 0.9329(7) 0.084(4) Uani 0.346(3) 1 d D U P G 2
O4AO O 0.4904(12) 0.3349(13) 0.8016(6) 0.072(6) Uani 0.346(3) 1 d D U P G 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
O1I C7I 1.227(4) . ?
N2I C2I 1.471(4) . ?
N2I C7I 1.374(4) . ?
N2I C8P 1.458(4) . ?
N1I C1I 1.460(4) . ?
N1I C7I 1.372(4) . ?
N1I C8I 1.449(4) . ?
C2I H2I 1.0000 . ?
C2I C1I 1.533(4) . ?
C2I C3I 1.512(4) . ?
C1I H1I 1.0000 . ?
C1I C6I 1.503(5) . ?
C6I H6IA 0.9900 . ?
C6I H6IB 0.9900 . ?
C6I C5I 1.532(5) . ?
C5I H5IA 0.9900 . ?
C5I H5IB 0.9900 . ?
C5I C4I 1.537(5) . ?
C4I H4IA 0.9900 . ?
C4I H4IB 0.9900 . ?
C4I C3I 1.544(5) . ?
C3I H3IA 0.9900 . ?
C3I H3IB 0.9900 . ?
C8I H8IA 0.9900 . ?
C8I H8IB 0.9900 . ?
C8I N1J 1.446(4) . ?
O1J C7J 1.227(4) . ?
N1J C1J 1.458(4) . ?
N1J C7J 1.377(4) . ?
N2J C2J 1.459(4) . ?
N2J C7J 1.383(4) . ?
N2J C8J 1.446(4) . ?
C1J H1J 1.0000 . ?
C1J C2J 1.522(5) . ?
C1J C6J 1.506(5) . ?
C2J H2J 1.0000 . ?
C2J C3J 1.514(5) . ?
C3J H3JA 0.9900 . ?
C3J H3JB 0.9900 . ?
C3J C4J 1.555(6) . ?
C4J H4JA 0.9900 . ?
C4J H4JB 0.9900 . ?
C4J C5J 1.538(6) . ?
C5J H5JA 0.9900 . ?
C5J H5JB 0.9900 . ?
C5J C6J 1.536(6) . ?
C6J H6JA 0.9900 . ?
C6J H6JB 0.9900 . ?
C8J H8JA 0.9900 . ?
C8J H8JB 0.9900 . ?
C8J N2K 1.452(4) . ?
O1K C7K 1.222(4) . ?
N1K C1K 1.458(5) . ?
N1K C7K 1.381(4) . ?
N1K C8K 1.450(4) . ?
N2K C2K 1.468(4) . ?
N2K C7K 1.384(4) . ?
C1K H1K 1.0000 . ?
C1K C2K 1.524(5) . ?
C1K C6K 1.511(5) . ?
C2K H2K 1.0000 . ?
C2K C3K 1.514(5) . ?
C3K H3KA 0.9900 . ?
C3K H3KB 0.9900 . ?
C3K C4K 1.548(6) . ?
C4K H4KA 0.9900 . ?
C4K H4KB 0.9900 . ?
C4K C5K 1.524(6) . ?
C5K H5KA 0.9900 . ?
C5K H5KB 0.9900 . ?
C5K C6K 1.535(6) . ?
C6K H6KA 0.9900 . ?
C6K H6KB 0.9900 . ?
C8K H8KA 0.9900 . ?
C8K H8KB 0.9900 . ?
C8K N1L 1.440(4) . ?
O1L C7L 1.216(5) . ?
N1L C1L 1.456(5) . ?
N1L C7L 1.382(4) . ?
N2L C2L 1.483(5) . ?
N2L C7L 1.384(4) . ?
N2L C8L 1.439(4) . ?
C1L H1L 1.0000 . ?
C1L C2L 1.528(5) . ?
C1L C6L 1.515(5) . ?
C2L H2L 1.0000 . ?
C2L C3L 1.511(5) . ?
C3L H3LA 0.9900 . ?
C3L H3LB 0.9900 . ?
C3L C4L 1.555(6) . ?
C4L H4LA 0.9900 . ?
C4L H4LB 0.9900 . ?
C4L C5L 1.535(5) . ?
C5L H5LA 0.9900 . ?
C5L H5LB 0.9900 . ?
C5L C6L 1.540(6) . ?
C6L H6LA 0.9900 . ?
C6L H6LB 0.9900 . ?
C8L H8LA 0.9900 . ?
C8L H8LB 0.9900 . ?
C8L N2M 1.456(4) . ?
O1M C7M 1.222(4) . ?
N1M C1M 1.464(4) . ?
N1M C7M 1.376(4) . ?
N1M C8M 1.445(4) . ?
N2M C2M 1.459(4) . ?
N2M C7M 1.380(4) . ?
C1M H1M 1.0000 . ?
C1M C2M 1.530(4) . ?
C1M C6M 1.504(5) . ?
C2M H2M 1.0000 . ?
C2M C3M 1.512(5) . ?
C3M H3MA 0.9900 . ?
C3M H3MB 0.9900 . ?
C3M C4M 1.516(5) . ?
C4M H4MA 0.9900 . ?
C4M H4MB 0.9900 . ?
C4M C5M 1.548(5) . ?
C5M H5MA 0.9900 . ?
C5M H5MB 0.9900 . ?
C5M C6M 1.549(5) . ?
C6M H6MA 0.9900 . ?
C6M H6MB 0.9900 . ?
C8M H8MA 0.9900 . ?
C8M H8MB 0.9900 . ?
C8M N1N 1.446(4) . ?
O1N C7N 1.220(4) . ?
N1N C1N 1.458(4) . ?
N1N C7N 1.375(4) . ?
N2N C2N 1.468(4) . ?
N2N C7N 1.379(4) . ?
N2N C8N 1.450(4) . ?
C1N H1N 1.0000 . ?
C1N C2N 1.516(5) . ?
C1N C6N 1.519(5) . ?
C2N H2N 1.0000 . ?
C2N C3N 1.509(4) . ?
C3N H3NA 0.9900 . ?
C3N H3NB 0.9900 . ?
C3N C4N 1.541(5) . ?
C4N H4NA 0.9900 . ?
C4N H4NB 0.9900 . ?
C4N C5N 1.525(5) . ?
C5N H5NA 0.9900 . ?
C5N H5NB 0.9900 . ?
C5N C6N 1.536(5) . ?
C6N H6NA 0.9900 . ?
C6N H6NB 0.9900 . ?
C8N H8NA 0.9900 . ?
C8N H8NB 0.9900 . ?
C8N N2O 1.446(4) . ?
O1O C7O 1.227(4) . ?
N1O C1O 1.470(4) . ?
N1O C7O 1.375(4) . ?
N1O C8O 1.445(4) . ?
N2O C2O 1.472(4) . ?
N2O C7O 1.383(4) . ?
C1O H1O 1.0000 . ?
C1O C2O 1.514(5) . ?
C1O C6O 1.511(5) . ?
C2O H2O 1.0000 . ?
C2O C3O 1.510(5) . ?
C3O H3OA 0.9900 . ?
C3O H3OB 0.9900 . ?
C3O C4O 1.549(5) . ?
C4O H4OA 0.9900 . ?
C4O H4OB 0.9900 . ?
C4O C5O 1.525(6) . ?
C5O H5OA 0.9900 . ?
C5O H5OB 0.9900 . ?
C5O C6O 1.536(5) . ?
C6O H6OA 0.9900 . ?
C6O H6OB 0.9900 . ?
C8O H8OA 0.9900 . ?
C8O H8OB 0.9900 . ?
C8O N1P 1.443(4) . ?
O1P C7P 1.223(4) . ?
N1P C1P 1.464(5) . ?
N1P C7P 1.374(4) . ?
N2P C2P 1.469(4) . ?
N2P C7P 1.390(4) . ?
N2P C8P 1.449(4) . ?
C1P H1P 1.0000 . ?
C1P C2P 1.524(4) . ?
C1P C6P 1.508(5) . ?
C2P H2P 1.0000 . ?
C2P C3P 1.509(5) . ?
C3P H3PA 0.9900 . ?
C3P H3PB 0.9900 . ?
C3P C4P 1.537(5) . ?
C4P H4PA 0.9900 . ?
C4P H4PB 0.9900 . ?
C4P C5P 1.530(5) . ?
C5P H5PA 0.9900 . ?
C5P H5PB 0.9900 . ?
C5P C6P 1.538(5) . ?
C6P H6PA 0.9900 . ?
C6P H6PB 0.9900 . ?
C8P H8PA 0.9900 . ?
C8P H8PB 0.9900 . ?
O1A C7A 1.224(4) . ?
N2A C2A 1.461(4) . ?
N2A C7A 1.392(4) . ?
N2A C8H 1.449(4) . ?
N1A C1A 1.456(4) . ?
N1A C7A 1.373(4) . ?
N1A C8A 1.452(4) . ?
C2A H2A 1.0000 . ?
C2A C1A 1.515(4) . ?
C2A C3A 1.516(4) . ?
C1A H1A 1.0000 . ?
C1A C6A 1.511(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C5A 1.544(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C4A 1.536(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.540(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A N1B 1.439(4) . ?
O1B C7B 1.228(4) . ?
N1B C1B 1.463(4) . ?
N1B C7B 1.375(4) . ?
N2B C2B 1.474(4) . ?
N2B C7B 1.383(4) . ?
N2B C8B 1.452(4) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.515(4) . ?
C1B C6B 1.512(4) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.514(4) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.535(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.534(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.546(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B N2C 1.443(4) . ?
O1C C7C 1.234(4) . ?
N1C C1C 1.463(4) . ?
N1C C7C 1.369(4) . ?
N1C C8C 1.447(4) . ?
N2C C2C 1.476(4) . ?
N2C C7C 1.373(4) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.516(4) . ?
C1C C6C 1.520(5) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.519(4) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.547(5) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.541(5) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.543(5) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C N1D 1.445(4) . ?
O1D C7D 1.233(4) . ?
N1D C1D 1.461(4) . ?
N1D C7D 1.377(4) . ?
N2D C2D 1.470(4) . ?
N2D C7D 1.373(4) . ?
N2D C8D 1.459(4) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.522(4) . ?
C1D C6D 1.517(5) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.514(5) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.533(5) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.542(5) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.541(5) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D N2E 1.445(4) . ?
O1E C7E 1.232(4) . ?
N1E C1E 1.464(4) . ?
N1E C7E 1.367(4) . ?
N1E C8E 1.442(4) . ?
N2E C2E 1.471(4) . ?
N2E C7E 1.372(4) . ?
C1E H1E 1.0000 . ?
C1E C2E 1.519(4) . ?
C1E C6E 1.520(5) . ?
C2E H2E 1.0000 . ?
C2E C3E 1.510(5) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.544(5) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.527(5) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C6E 1.537(5) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
C8E N1F 1.440(4) . ?
O1F C7F 1.224(4) . ?
N1F C1F 1.465(4) . ?
N1F C7F 1.371(4) . ?
N2F C2F 1.479(4) . ?
N2F C7F 1.390(4) . ?
N2F C8F 1.449(4) . ?
C1F H1F 1.0000 . ?
C1F C2F 1.515(5) . ?
C1F C6F 1.508(4) . ?
C2F H2F 1.0000 . ?
C2F C3F 1.520(5) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.542(5) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C4F C5F 1.537(5) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C6F 1.545(5) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C8F N2G 1.448(4) . ?
O1G C7G 1.224(4) . ?
N1G C1G 1.461(4) . ?
N1G C7G 1.375(4) . ?
N1G C8G 1.450(4) . ?
N2G C2G 1.458(4) . ?
N2G C7G 1.376(4) . ?
C1G H1G 1.0000 . ?
C1G C2G 1.518(4) . ?
C1G C6G 1.519(5) . ?
C2G H2G 1.0000 . ?
C2G C3G 1.517(5) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3G C4G 1.547(6) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C4G C5G 1.539(5) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C6G 1.536(5) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
C8G N1H 1.441(4) . ?
O1H C7H 1.230(4) . ?
N1H C1H 1.458(4) . ?
N1H C7H 1.380(4) . ?
N2H C2H 1.472(4) . ?
N2H C7H 1.373(4) . ?
N2H C8H 1.462(4) . ?
C1H H1H 1.0000 . ?
C1H C2H 1.529(4) . ?
C1H C6H 1.517(4) . ?
C2H H2H 1.0000 . ?
C2H C3H 1.520(5) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3H C4H 1.538(5) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C4H C5H 1.541(5) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C5H C6H 1.531(5) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
P1T C1T 1.799(3) . ?
P1T C5T 1.802(3) . ?
P1T C9T 1.799(3) . ?
P1T C13T 1.798(3) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.529(4) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.518(4) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.501(5) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.542(4) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.506(5) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.515(5) . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.530(4) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C10T C11T 1.530(5) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C11T C12T 1.530(5) . ?
C12T H12A 0.9800 . ?
C12T H12B 0.9800 . ?
C12T H12C 0.9800 . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C13T C14T 1.520(5) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C14T C15T 1.525(5) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C15T C16T 1.488(7) . ?
C16T H16A 0.9800 . ?
C16T H16B 0.9800 . ?
C16T H16C 0.9800 . ?
P1R C1R 1.802(3) . ?
P1R C5R 1.800(3) . ?
P1R C9R 1.800(3) . ?
P1R C13R 1.808(3) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C1R C2R 1.545(4) . ?
C2R H2RA 0.9900 . ?
C2R H2RB 0.9900 . ?
C2R C3R 1.528(5) . ?
C3R H3RA 0.9900 . ?
C3R H3RB 0.9900 . ?
C3R C4R 1.512(6) . ?
C4R H4RA 0.9800 . ?
C4R H4RB 0.9800 . ?
C4R H4RC 0.9800 . ?
C5R H5RA 0.9900 . ?
C5R H5RB 0.9900 . ?
C5R C6R 1.528(4) . ?
C6R H6RA 0.9900 . ?
C6R H6RB 0.9900 . ?
C6R C7R 1.521(4) . ?
C7R H7RA 0.9900 . ?
C7R H7RB 0.9900 . ?
C7R C8R 1.526(5) . ?
C8R H8RA 0.9800 . ?
C8R H8RB 0.9800 . ?
C8R H8RC 0.9800 . ?
C9R H9RA 0.9900 . ?
C9R H9RB 0.9900 . ?
C9R C10R 1.526(4) . ?
C10R H10C 0.9900 . ?
C10R H10D 0.9900 . ?
C10R C11R 1.518(4) . ?
C11R H11C 0.9900 . ?
C11R H11D 0.9900 . ?
C11R C12R 1.529(5) . ?
C12R H12D 0.9800 . ?
C12R H12E 0.9800 . ?
C12R H12F 0.9800 . ?
C13R H13C 0.9900 . ?
C13R H13D 0.9900 . ?
C13R C14R 1.525(4) . ?
C14R H14C 0.9900 . ?
C14R H14D 0.9900 . ?
C14R C15R 1.523(4) . ?
C15R H15C 0.9900 . ?
C15R H15D 0.9900 . ?
C15R C16R 1.518(5) . ?
C16R H16D 0.9800 . ?
C16R H16E 0.9800 . ?
C16R H16F 0.9800 . ?
O4SB H4SB 0.8400 . ?
O4SB C4SB 1.422(10) . ?
C4SB H4SA 0.9800 . ?
C4SB H4SC 0.9800 . ?
C4SB H4SD 0.9800 . ?
O3S H3S 0.8400 . ?
O3S C3S 1.406(5) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.414(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O4S H4S 0.8400 . ?
O4S C4S 1.468(8) . ?
C4S H4SE 0.9800 . ?
C4S H4SF 0.9800 . ?
C4S H4SG 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C2S 1.402(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
I1AP O1AP 1.778(6) . ?
I1AP O2AP 1.750(8) . ?
I1AP O3AP 1.751(6) . ?
I1AP O4AP 1.780(8) . ?
I1AQ O1AQ 1.768(12) . ?
I1AQ O2AQ 1.766(12) . ?
I1AQ O3AQ 1.787(11) . ?
I1AQ O4AQ 1.735(11) . ?
I1AK O1AK 1.776(7) . ?
I1AK O2AK 1.785(8) . ?
I1AK O3AK 1.752(8) . ?
I1AK O4AK 1.747(9) . ?
I1AL O1AL 1.776(12) . ?
I1AL O2AL 1.793(11) . ?
I1AL O3AL 1.740(11) . ?
I1AL O4AL 1.751(11) . ?
I1AM O1AM 1.764(8) . ?
I1AM O2AM 1.787(11) . ?
I1AM O3AM 1.742(8) . ?
I1AM O4AM 1.716(10) . ?
I1AO O1AO 1.770(9) . ?
I1AO O2AO 1.754(11) . ?
I1AO O3AO 1.764(9) . ?
I1AO O4AO 1.757(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
C7I N2I C2I 108.9(2) . . ?
C7I N2I C8P 120.3(3) . . ?
C8P N2I C2I 124.6(3) . . ?
C7I N1I C1I 109.2(3) . . ?
C7I N1I C8I 121.2(3) . . ?
C8I N1I C1I 120.9(3) . . ?
N2I C2I H2I 108.6 . . ?
N2I C2I C1I 99.6(3) . . ?
N2I C2I C3I 121.0(3) . . ?
C1I C2I H2I 108.6 . . ?
C3I C2I H2I 108.6 . . ?
C3I C2I C1I 109.7(3) . . ?
N1I C1I C2I 100.2(2) . . ?
N1I C1I H1I 108.4 . . ?
N1I C1I C6I 119.9(3) . . ?
C2I C1I H1I 108.4 . . ?
C6I C1I C2I 110.8(3) . . ?
C6I C1I H1I 108.4 . . ?
C1I C6I H6IA 110.4 . . ?
C1I C6I H6IB 110.4 . . ?
C1I C6I C5I 106.6(3) . . ?
H6IA C6I H6IB 108.6 . . ?
C5I C6I H6IA 110.4 . . ?
C5I C6I H6IB 110.4 . . ?
C6I C5I H5IA 109.0 . . ?
C6I C5I H5IB 109.0 . . ?
C6I C5I C4I 112.8(3) . . ?
H5IA C5I H5IB 107.8 . . ?
C4I C5I H5IA 109.0 . . ?
C4I C5I H5IB 109.0 . . ?
C5I C4I H4IA 109.0 . . ?
C5I C4I H4IB 109.0 . . ?
C5I C4I C3I 113.0(3) . . ?
H4IA C4I H4IB 107.8 . . ?
C3I C4I H4IA 109.0 . . ?
C3I C4I H4IB 109.0 . . ?
C2I C3I C4I 104.6(3) . . ?
C2I C3I H3IA 110.8 . . ?
C2I C3I H3IB 110.8 . . ?
C4I C3I H3IA 110.8 . . ?
C4I C3I H3IB 110.8 . . ?
H3IA C3I H3IB 108.9 . . ?
O1I C7I N2I 126.5(3) . . ?
O1I C7I N1I 125.6(3) . . ?
N1I C7I N2I 107.9(3) . . ?
N1I C8I H8IA 109.4 . . ?
N1I C8I H8IB 109.4 . . ?
H8IA C8I H8IB 108.0 . . ?
N1J C8I N1I 111.3(3) . . ?
N1J C8I H8IA 109.4 . . ?
N1J C8I H8IB 109.4 . . ?
C8I N1J C1J 121.2(3) . . ?
C7J N1J C8I 120.4(3) . . ?
C7J N1J C1J 108.8(3) . . ?
C7J N2J C2J 109.1(3) . . ?
C7J N2J C8J 120.5(3) . . ?
C8J N2J C2J 124.2(3) . . ?
N1J C1J H1J 108.5 . . ?
N1J C1J C2J 100.6(3) . . ?
N1J C1J C6J 119.4(3) . . ?
C2J C1J H1J 108.5 . . ?
C6J C1J H1J 108.5 . . ?
C6J C1J C2J 110.7(3) . . ?
N2J C2J C1J 100.3(3) . . ?
N2J C2J H2J 108.8 . . ?
N2J C2J C3J 120.1(3) . . ?
C1J C2J H2J 108.8 . . ?
C3J C2J C1J 109.4(3) . . ?
C3J C2J H2J 108.8 . . ?
C2J C3J H3JA 110.7 . . ?
C2J C3J H3JB 110.7 . . ?
C2J C3J C4J 105.2(3) . . ?
H3JA C3J H3JB 108.8 . . ?
C4J C3J H3JA 110.7 . . ?
C4J C3J H3JB 110.7 . . ?
C3J C4J H4JA 108.9 . . ?
C3J C4J H4JB 108.9 . . ?
H4JA C4J H4JB 107.7 . . ?
C5J C4J C3J 113.6(4) . . ?
C5J C4J H4JA 108.9 . . ?
C5J C4J H4JB 108.9 . . ?
C4J C5J H5JA 109.0 . . ?
C4J C5J H5JB 109.0 . . ?
H5JA C5J H5JB 107.8 . . ?
C6J C5J C4J 113.0(4) . . ?
C6J C5J H5JA 109.0 . . ?
C6J C5J H5JB 109.0 . . ?
C1J C6J C5J 106.0(3) . . ?
C1J C6J H6JA 110.5 . . ?
C1J C6J H6JB 110.5 . . ?
C5J C6J H6JA 110.5 . . ?
C5J C6J H6JB 110.5 . . ?
H6JA C6J H6JB 108.7 . . ?
O1J C7J N1J 126.2(3) . . ?
O1J C7J N2J 126.1(3) . . ?
N1J C7J N2J 107.7(3) . . ?
N2J C8J H8JA 108.3 . . ?
N2J C8J H8JB 108.3 . . ?
N2J C8J N2K 115.8(3) . . ?
H8JA C8J H8JB 107.4 . . ?
N2K C8J H8JA 108.3 . . ?
N2K C8J H8JB 108.3 . . ?
C7K N1K C1K 108.8(3) . . ?
C7K N1K C8K 120.7(3) . . ?
C8K N1K C1K 120.8(3) . . ?
C8J N2K C2K 124.1(3) . . ?
C7K N2K C8J 120.1(3) . . ?
C7K N2K C2K 108.3(3) . . ?
N1K C1K H1K 108.2 . . ?
N1K C1K C2K 100.3(3) . . ?
N1K C1K C6K 120.6(3) . . ?
C2K C1K H1K 108.2 . . ?
C6K C1K H1K 108.2 . . ?
C6K C1K C2K 110.7(3) . . ?
N2K C2K C1K 100.3(3) . . ?
N2K C2K H2K 108.9 . . ?
N2K C2K C3K 119.4(3) . . ?
C1K C2K H2K 108.9 . . ?
C3K C2K C1K 109.7(3) . . ?
C3K C2K H2K 108.9 . . ?
C2K C3K H3KA 110.4 . . ?
C2K C3K H3KB 110.4 . . ?
C2K C3K C4K 106.5(3) . . ?
H3KA C3K H3KB 108.6 . . ?
C4K C3K H3KA 110.4 . . ?
C4K C3K H3KB 110.4 . . ?
C3K C4K H4KA 108.8 . . ?
C3K C4K H4KB 108.8 . . ?
H4KA C4K H4KB 107.7 . . ?
C5K C4K C3K 113.7(4) . . ?
C5K C4K H4KA 108.8 . . ?
C5K C4K H4KB 108.8 . . ?
C4K C5K H5KA 108.9 . . ?
C4K C5K H5KB 108.9 . . ?
C4K C5K C6K 113.2(4) . . ?
H5KA C5K H5KB 107.7 . . ?
C6K C5K H5KA 108.9 . . ?
C6K C5K H5KB 108.9 . . ?
C1K C6K C5K 105.8(3) . . ?
C1K C6K H6KA 110.6 . . ?
C1K C6K H6KB 110.6 . . ?
C5K C6K H6KA 110.6 . . ?
C5K C6K H6KB 110.6 . . ?
H6KA C6K H6KB 108.7 . . ?
O1K C7K N1K 126.0(3) . . ?
O1K C7K N2K 126.1(3) . . ?
N1K C7K N2K 107.9(3) . . ?
N1K C8K H8KA 109.3 . . ?
N1K C8K H8KB 109.3 . . ?
H8KA C8K H8KB 108.0 . . ?
N1L C8K N1K 111.6(3) . . ?
N1L C8K H8KA 109.3 . . ?
N1L C8K H8KB 109.3 . . ?
C8K N1L C1L 122.0(3) . . ?
C7L N1L C8K 120.2(3) . . ?
C7L N1L C1L 109.3(3) . . ?
C7L N2L C2L 108.4(3) . . ?
C7L N2L C8L 121.3(3) . . ?
C8L N2L C2L 124.5(3) . . ?
N1L C1L H1L 108.6 . . ?
N1L C1L C2L 100.8(3) . . ?
N1L C1L C6L 119.9(3) . . ?
C2L C1L H1L 108.6 . . ?
C6L C1L H1L 108.6 . . ?
C6L C1L C2L 109.9(3) . . ?
N2L C2L C1L 100.2(3) . . ?
N2L C2L H2L 108.4 . . ?
N2L C2L C3L 120.9(3) . . ?
C1L C2L H2L 108.4 . . ?
C3L C2L C1L 109.8(3) . . ?
C3L C2L H2L 108.4 . . ?
C2L C3L H3LA 110.6 . . ?
C2L C3L H3LB 110.6 . . ?
C2L C3L C4L 105.5(3) . . ?
H3LA C3L H3LB 108.8 . . ?
C4L C3L H3LA 110.6 . . ?
C4L C3L H3LB 110.6 . . ?
C3L C4L H4LA 108.9 . . ?
C3L C4L H4LB 108.9 . . ?
H4LA C4L H4LB 107.8 . . ?
C5L C4L C3L 113.2(3) . . ?
C5L C4L H4LA 108.9 . . ?
C5L C4L H4LB 108.9 . . ?
C4L C5L H5LA 109.0 . . ?
C4L C5L H5LB 109.0 . . ?
C4L C5L C6L 113.0(3) . . ?
H5LA C5L H5LB 107.8 . . ?
C6L C5L H5LA 109.0 . . ?
C6L C5L H5LB 109.0 . . ?
C1L C6L C5L 107.0(3) . . ?
C1L C6L H6LA 110.3 . . ?
C1L C6L H6LB 110.3 . . ?
C5L C6L H6LA 110.3 . . ?
C5L C6L H6LB 110.3 . . ?
H6LA C6L H6LB 108.6 . . ?
O1L C7L N1L 126.1(3) . . ?
O1L C7L N2L 125.9(3) . . ?
N1L C7L N2L 108.0(3) . . ?
N2L C8L H8LA 108.3 . . ?
N2L C8L H8LB 108.3 . . ?
N2L C8L N2M 116.0(3) . . ?
H8LA C8L H8LB 107.4 . . ?
N2M C8L H8LA 108.3 . . ?
N2M C8L H8LB 108.3 . . ?
C7M N1M C1M 109.4(3) . . ?
C7M N1M C8M 120.8(3) . . ?
C8M N1M C1M 122.3(3) . . ?
C8L N2M C2M 124.3(3) . . ?
C7M N2M C8L 120.5(3) . . ?
C7M N2M C2M 108.9(3) . . ?
N1M C1M H1M 108.4 . . ?
N1M C1M C2M 100.1(3) . . ?
N1M C1M C6M 120.0(3) . . ?
C2M C1M H1M 108.4 . . ?
C6M C1M H1M 108.4 . . ?
C6M C1M C2M 110.9(3) . . ?
N2M C2M C1M 100.4(3) . . ?
N2M C2M H2M 108.3 . . ?
N2M C2M C3M 121.3(3) . . ?
C1M C2M H2M 108.3 . . ?
C3M C2M C1M 109.6(3) . . ?
C3M C2M H2M 108.3 . . ?
C2M C3M H3MA 110.3 . . ?
C2M C3M H3MB 110.3 . . ?
C2M C3M C4M 106.9(3) . . ?
H3MA C3M H3MB 108.6 . . ?
C4M C3M H3MA 110.3 . . ?
C4M C3M H3MB 110.3 . . ?
C3M C4M H4MA 108.9 . . ?
C3M C4M H4MB 108.9 . . ?
C3M C4M C5M 113.5(3) . . ?
H4MA C4M H4MB 107.7 . . ?
C5M C4M H4MA 108.9 . . ?
C5M C4M H4MB 108.9 . . ?
C4M C5M H5MA 108.9 . . ?
C4M C5M H5MB 108.9 . . ?
C4M C5M C6M 113.5(3) . . ?
H5MA C5M H5MB 107.7 . . ?
C6M C5M H5MA 108.9 . . ?
C6M C5M H5MB 108.9 . . ?
C1M C6M C5M 106.4(3) . . ?
C1M C6M H6MA 110.4 . . ?
C1M C6M H6MB 110.4 . . ?
C5M C6M H6MA 110.4 . . ?
C5M C6M H6MB 110.4 . . ?
H6MA C6M H6MB 108.6 . . ?
O1M C7M N1M 126.0(3) . . ?
O1M C7M N2M 126.4(3) . . ?
N1M C7M N2M 107.7(3) . . ?
N1M C8M H8MA 109.5 . . ?
N1M C8M H8MB 109.5 . . ?
N1M C8M N1N 110.6(3) . . ?
H8MA C8M H8MB 108.1 . . ?
N1N C8M H8MA 109.5 . . ?
N1N C8M H8MB 109.5 . . ?
C8M N1N C1N 123.6(3) . . ?
C7N N1N C8M 122.1(3) . . ?
C7N N1N C1N 109.0(3) . . ?
C7N N2N C2N 108.5(3) . . ?
C7N N2N C8N 121.3(3) . . ?
C8N N2N C2N 124.3(3) . . ?
N1N C1N H1N 108.1 . . ?
N1N C1N C2N 100.2(3) . . ?
N1N C1N C6N 120.8(3) . . ?
C2N C1N H1N 108.1 . . ?
C2N C1N C6N 111.0(3) . . ?
C6N C1N H1N 108.1 . . ?
N2N C2N C1N 100.1(3) . . ?
N2N C2N H2N 108.3 . . ?
N2N C2N C3N 120.4(3) . . ?
C1N C2N H2N 108.3 . . ?
C3N C2N C1N 110.8(3) . . ?
C3N C2N H2N 108.3 . . ?
C2N C3N H3NA 110.6 . . ?
C2N C3N H3NB 110.6 . . ?
C2N C3N C4N 105.5(3) . . ?
H3NA C3N H3NB 108.8 . . ?
C4N C3N H3NA 110.6 . . ?
C4N C3N H3NB 110.6 . . ?
C3N C4N H4NA 109.0 . . ?
C3N C4N H4NB 109.0 . . ?
H4NA C4N H4NB 107.8 . . ?
C5N C4N C3N 112.8(3) . . ?
C5N C4N H4NA 109.0 . . ?
C5N C4N H4NB 109.0 . . ?
C4N C5N H5NA 109.1 . . ?
C4N C5N H5NB 109.1 . . ?
C4N C5N C6N 112.7(3) . . ?
H5NA C5N H5NB 107.8 . . ?
C6N C5N H5NA 109.1 . . ?
C6N C5N H5NB 109.1 . . ?
C1N C6N C5N 106.3(3) . . ?
C1N C6N H6NA 110.5 . . ?
C1N C6N H6NB 110.5 . . ?
C5N C6N H6NA 110.5 . . ?
C5N C6N H6NB 110.5 . . ?
H6NA C6N H6NB 108.7 . . ?
O1N C7N N1N 125.5(3) . . ?
O1N C7N N2N 126.9(3) . . ?
N1N C7N N2N 107.6(3) . . ?
N2N C8N H8NA 108.4 . . ?
N2N C8N H8NB 108.4 . . ?
H8NA C8N H8NB 107.4 . . ?
N2O C8N N2N 115.6(3) . . ?
N2O C8N H8NA 108.4 . . ?
N2O C8N H8NB 108.4 . . ?
C7O N1O C1O 108.4(3) . . ?
C7O N1O C8O 121.4(3) . . ?
C8O N1O C1O 121.5(3) . . ?
C8N N2O C2O 124.2(3) . . ?
C7O N2O C8N 121.0(3) . . ?
C7O N2O C2O 108.7(3) . . ?
N1O C1O H1O 108.0 . . ?
N1O C1O C2O 100.7(3) . . ?
N1O C1O C6O 120.1(3) . . ?
C2O C1O H1O 108.0 . . ?
C6O C1O H1O 108.0 . . ?
C6O C1O C2O 111.3(3) . . ?
N2O C2O C1O 100.2(3) . . ?
N2O C2O H2O 108.6 . . ?
N2O C2O C3O 120.1(3) . . ?
C1O C2O H2O 108.6 . . ?
C3O C2O C1O 110.1(3) . . ?
C3O C2O H2O 108.6 . . ?
C2O C3O H3OA 110.6 . . ?
C2O C3O H3OB 110.6 . . ?
C2O C3O C4O 105.8(3) . . ?
H3OA C3O H3OB 108.7 . . ?
C4O C3O H3OA 110.6 . . ?
C4O C3O H3OB 110.6 . . ?
C3O C4O H4OA 108.8 . . ?
C3O C4O H4OB 108.8 . . ?
H4OA C4O H4OB 107.6 . . ?
C5O C4O C3O 114.0(3) . . ?
C5O C4O H4OA 108.8 . . ?
C5O C4O H4OB 108.8 . . ?
C4O C5O H5OA 109.0 . . ?
C4O C5O H5OB 109.0 . . ?
C4O C5O C6O 113.0(3) . . ?
H5OA C5O H5OB 107.8 . . ?
C6O C5O H5OA 109.0 . . ?
C6O C5O H5OB 109.0 . . ?
C1O C6O C5O 106.3(3) . . ?
C1O C6O H6OA 110.5 . . ?
C1O C6O H6OB 110.5 . . ?
C5O C6O H6OA 110.5 . . ?
C5O C6O H6OB 110.5 . . ?
H6OA C6O H6OB 108.7 . . ?
O1O C7O N1O 126.1(3) . . ?
O1O C7O N2O 125.9(3) . . ?
N1O C7O N2O 108.0(3) . . ?
N1O C8O H8OA 109.3 . . ?
N1O C8O H8OB 109.3 . . ?
H8OA C8O H8OB 108.0 . . ?
N1P C8O N1O 111.5(3) . . ?
N1P C8O H8OA 109.3 . . ?
N1P C8O H8OB 109.3 . . ?
C8O N1P C1P 122.0(3) . . ?
C7P N1P C8O 121.4(3) . . ?
C7P N1P C1P 109.4(3) . . ?
C7P N2P C2P 108.6(3) . . ?
C7P N2P C8P 120.6(3) . . ?
C8P N2P C2P 124.0(3) . . ?
N1P C1P H1P 108.4 . . ?
N1P C1P C2P 100.5(3) . . ?
N1P C1P C6P 120.4(3) . . ?
C2P C1P H1P 108.4 . . ?
C6P C1P H1P 108.4 . . ?
C6P C1P C2P 110.2(3) . . ?
N2P C2P C1P 100.4(3) . . ?
N2P C2P H2P 108.5 . . ?
N2P C2P C3P 120.3(3) . . ?
C1P C2P H2P 108.5 . . ?
C3P C2P C1P 110.0(3) . . ?
C3P C2P H2P 108.5 . . ?
C2P C3P H3PA 110.6 . . ?
C2P C3P H3PB 110.6 . . ?
C2P C3P C4P 105.9(3) . . ?
H3PA C3P H3PB 108.7 . . ?
C4P C3P H3PA 110.6 . . ?
C4P C3P H3PB 110.6 . . ?
C3P C4P H4PA 108.9 . . ?
C3P C4P H4PB 108.9 . . ?
H4PA C4P H4PB 107.8 . . ?
C5P C4P C3P 113.2(3) . . ?
C5P C4P H4PA 108.9 . . ?
C5P C4P H4PB 108.9 . . ?
C4P C5P H5PA 108.9 . . ?
C4P C5P H5PB 108.9 . . ?
C4P C5P C6P 113.3(3) . . ?
H5PA C5P H5PB 107.7 . . ?
C6P C5P H5PA 108.9 . . ?
C6P C5P H5PB 108.9 . . ?
C1P C6P C5P 106.1(3) . . ?
C1P C6P H6PA 110.5 . . ?
C1P C6P H6PB 110.5 . . ?
C5P C6P H6PA 110.5 . . ?
C5P C6P H6PB 110.5 . . ?
H6PA C6P H6PB 108.7 . . ?
O1P C7P N1P 126.8(3) . . ?
O1P C7P N2P 125.6(3) . . ?
N1P C7P N2P 107.7(3) . . ?
N2I C8P H8PA 108.5 . . ?
N2I C8P H8PB 108.5 . . ?
N2P C8P N2I 115.1(3) . . ?
N2P C8P H8PA 108.5 . . ?
N2P C8P H8PB 108.5 . . ?
H8PA C8P H8PB 107.5 . . ?
C7A N2A C2A 108.7(2) . . ?
C7A N2A C8H 118.9(3) . . ?
C8H N2A C2A 124.4(3) . . ?
C7A N1A C1A 109.2(3) . . ?
C7A N1A C8A 120.6(3) . . ?
C8A N1A C1A 120.9(3) . . ?
N2A C2A H2A 108.6 . . ?
N2A C2A C1A 100.6(2) . . ?
N2A C2A C3A 120.4(3) . . ?
C1A C2A H2A 108.6 . . ?
C1A C2A C3A 109.5(3) . . ?
C3A C2A H2A 108.6 . . ?
N1A C1A C2A 101.1(2) . . ?
N1A C1A H1A 108.2 . . ?
N1A C1A C6A 120.2(3) . . ?
C2A C1A H1A 108.2 . . ?
C6A C1A C2A 110.3(2) . . ?
C6A C1A H1A 108.2 . . ?
C1A C6A H6AA 110.5 . . ?
C1A C6A H6AB 110.5 . . ?
C1A C6A C5A 106.1(3) . . ?
H6AA C6A H6AB 108.7 . . ?
C5A C6A H6AA 110.5 . . ?
C5A C6A H6AB 110.5 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C4A C5A C6A 112.8(3) . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C5A C4A H4AA 109.0 . . ?
C5A C4A H4AB 109.0 . . ?
C5A C4A C3A 113.1(3) . . ?
H4AA C4A H4AB 107.8 . . ?
C3A C4A H4AA 109.0 . . ?
C3A C4A H4AB 109.0 . . ?
C2A C3A C4A 105.9(3) . . ?
C2A C3A H3AA 110.6 . . ?
C2A C3A H3AB 110.6 . . ?
C4A C3A H3AA 110.6 . . ?
C4A C3A H3AB 110.6 . . ?
H3AA C3A H3AB 108.7 . . ?
O1A C7A N2A 126.2(3) . . ?
O1A C7A N1A 126.2(3) . . ?
N1A C7A N2A 107.6(3) . . ?
N1A C8A H8AA 109.3 . . ?
N1A C8A H8AB 109.3 . . ?
H8AA C8A H8AB 108.0 . . ?
N1B C8A N1A 111.5(2) . . ?
N1B C8A H8AA 109.3 . . ?
N1B C8A H8AB 109.3 . . ?
C8A N1B C1B 121.1(3) . . ?
C7B N1B C8A 120.3(3) . . ?
C7B N1B C1B 108.3(3) . . ?
C7B N2B C2B 108.3(3) . . ?
C7B N2B C8B 119.7(3) . . ?
C8B N2B C2B 123.4(3) . . ?
N1B C1B H1B 108.2 . . ?
N1B C1B C2B 101.0(3) . . ?
N1B C1B C6B 119.8(3) . . ?
C2B C1B H1B 108.2 . . ?
C6B C1B H1B 108.2 . . ?
C6B C1B C2B 110.8(3) . . ?
N2B C2B C1B 100.3(2) . . ?
N2B C2B H2B 108.7 . . ?
N2B C2B C3B 120.1(3) . . ?
C1B C2B H2B 108.7 . . ?
C3B C2B C1B 109.8(3) . . ?
C3B C2B H2B 108.7 . . ?
C2B C3B H3BA 110.5 . . ?
C2B C3B H3BB 110.5 . . ?
C2B C3B C4B 106.3(3) . . ?
H3BA C3B H3BB 108.7 . . ?
C4B C3B H3BA 110.5 . . ?
C4B C3B H3BB 110.5 . . ?
C3B C4B H4BA 108.7 . . ?
C3B C4B H4BB 108.7 . . ?
H4BA C4B H4BB 107.6 . . ?
C5B C4B C3B 114.0(3) . . ?
C5B C4B H4BA 108.7 . . ?
C5B C4B H4BB 108.7 . . ?
C4B C5B H5BA 109.1 . . ?
C4B C5B H5BB 109.1 . . ?
C4B C5B C6B 112.7(3) . . ?
H5BA C5B H5BB 107.8 . . ?
C6B C5B H5BA 109.1 . . ?
C6B C5B H5BB 109.1 . . ?
C1B C6B C5B 105.8(3) . . ?
C1B C6B H6BA 110.6 . . ?
C1B C6B H6BB 110.6 . . ?
C5B C6B H6BA 110.6 . . ?
C5B C6B H6BB 110.6 . . ?
H6BA C6B H6BB 108.7 . . ?
O1B C7B N1B 125.8(3) . . ?
O1B C7B N2B 125.8(3) . . ?
N1B C7B N2B 108.4(2) . . ?
N2B C8B H8BA 108.4 . . ?
N2B C8B H8BB 108.4 . . ?
H8BA C8B H8BB 107.4 . . ?
N2C C8B N2B 115.7(3) . . ?
N2C C8B H8BA 108.4 . . ?
N2C C8B H8BB 108.4 . . ?
C7C N1C C1C 108.5(3) . . ?
C7C N1C C8C 121.5(3) . . ?
C8C N1C C1C 122.7(3) . . ?
C8B N2C C2C 125.0(3) . . ?
C7C N2C C8B 121.6(3) . . ?
C7C N2C C2C 108.1(2) . . ?
N1C C1C H1C 108.3 . . ?
N1C C1C C2C 100.1(3) . . ?
N1C C1C C6C 119.5(3) . . ?
C2C C1C H1C 108.3 . . ?
C2C C1C C6C 111.7(3) . . ?
C6C C1C H1C 108.3 . . ?
N2C C2C C1C 99.9(3) . . ?
N2C C2C H2C 108.4 . . ?
N2C C2C C3C 120.7(3) . . ?
C1C C2C H2C 108.4 . . ?
C1C C2C C3C 110.2(3) . . ?
C3C C2C H2C 108.4 . . ?
C2C C3C H3CA 110.6 . . ?
C2C C3C H3CB 110.6 . . ?
C2C C3C C4C 105.6(3) . . ?
H3CA C3C H3CB 108.7 . . ?
C4C C3C H3CA 110.6 . . ?
C4C C3C H3CB 110.6 . . ?
C3C C4C H4CA 109.1 . . ?
C3C C4C H4CB 109.1 . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C C3C 112.7(3) . . ?
C5C C4C H4CA 109.1 . . ?
C5C C4C H4CB 109.1 . . ?
C4C C5C H5CA 109.1 . . ?
C4C C5C H5CB 109.1 . . ?
C4C C5C C6C 112.4(3) . . ?
H5CA C5C H5CB 107.9 . . ?
C6C C5C H5CA 109.1 . . ?
C6C C5C H5CB 109.1 . . ?
C1C C6C C5C 105.1(3) . . ?
C1C C6C H6CA 110.7 . . ?
C1C C6C H6CB 110.7 . . ?
C5C C6C H6CA 110.7 . . ?
C5C C6C H6CB 110.7 . . ?
H6CA C6C H6CB 108.8 . . ?
O1C C7C N1C 125.7(3) . . ?
O1C C7C N2C 125.9(3) . . ?
N1C C7C N2C 108.4(3) . . ?
N1C C8C H8CA 109.5 . . ?
N1C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 108.1 . . ?
N1D C8C N1C 110.6(3) . . ?
N1D C8C H8CA 109.5 . . ?
N1D C8C H8CB 109.5 . . ?
C8C N1D C1D 122.9(3) . . ?
C7D N1D C8C 121.9(3) . . ?
C7D N1D C1D 109.1(2) . . ?
C7D N2D C2D 108.3(2) . . ?
C7D N2D C8D 119.8(3) . . ?
C8D N2D C2D 125.0(3) . . ?
N1D C1D H1D 108.4 . . ?
N1D C1D C2D 100.3(2) . . ?
N1D C1D C6D 119.6(3) . . ?
C2D C1D H1D 108.4 . . ?
C6D C1D H1D 108.4 . . ?
C6D C1D C2D 111.1(3) . . ?
N2D C2D C1D 100.4(3) . . ?
N2D C2D H2D 108.1 . . ?
N2D C2D C3D 121.4(3) . . ?
C1D C2D H2D 108.1 . . ?
C3D C2D C1D 110.0(3) . . ?
C3D C2D H2D 108.1 . . ?
C2D C3D H3DA 110.6 . . ?
C2D C3D H3DB 110.6 . . ?
C2D C3D C4D 105.8(3) . . ?
H3DA C3D H3DB 108.7 . . ?
C4D C3D H3DA 110.6 . . ?
C4D C3D H3DB 110.6 . . ?
C3D C4D H4DA 108.9 . . ?
C3D C4D H4DB 108.9 . . ?
C3D C4D C5D 113.4(3) . . ?
H4DA C4D H4DB 107.7 . . ?
C5D C4D H4DA 108.9 . . ?
C5D C4D H4DB 108.9 . . ?
C4D C5D H5DA 108.9 . . ?
C4D C5D H5DB 108.9 . . ?
H5DA C5D H5DB 107.7 . . ?
C6D C5D C4D 113.2(3) . . ?
C6D C5D H5DA 108.9 . . ?
C6D C5D H5DB 108.9 . . ?
C1D C6D C5D 106.4(3) . . ?
C1D C6D H6DA 110.5 . . ?
C1D C6D H6DB 110.5 . . ?
C5D C6D H6DA 110.5 . . ?
C5D C6D H6DB 110.5 . . ?
H6DA C6D H6DB 108.6 . . ?
O1D C7D N1D 125.4(3) . . ?
O1D C7D N2D 126.4(3) . . ?
N2D C7D N1D 108.2(3) . . ?
N2D C8D H8DA 108.3 . . ?
N2D C8D H8DB 108.3 . . ?
H8DA C8D H8DB 107.4 . . ?
N2E C8D N2D 116.0(3) . . ?
N2E C8D H8DA 108.3 . . ?
N2E C8D H8DB 108.3 . . ?
C7E N1E C1E 108.4(3) . . ?
C7E N1E C8E 121.4(3) . . ?
C8E N1E C1E 121.9(3) . . ?
C8D N2E C2E 125.1(3) . . ?
C7E N2E C8D 121.5(3) . . ?
C7E N2E C2E 108.8(3) . . ?
N1E C1E H1E 108.1 . . ?
N1E C1E C2E 100.8(3) . . ?
N1E C1E C6E 120.2(3) . . ?
C2E C1E H1E 108.1 . . ?
C2E C1E C6E 110.7(3) . . ?
C6E C1E H1E 108.1 . . ?
N2E C2E C1E 100.0(2) . . ?
N2E C2E H2E 108.5 . . ?
N2E C2E C3E 120.7(3) . . ?
C1E C2E H2E 108.5 . . ?
C3E C2E C1E 110.0(3) . . ?
C3E C2E H2E 108.5 . . ?
C2E C3E H3EA 110.6 . . ?
C2E C3E H3EB 110.6 . . ?
C2E C3E C4E 105.9(3) . . ?
H3EA C3E H3EB 108.7 . . ?
C4E C3E H3EA 110.6 . . ?
C4E C3E H3EB 110.6 . . ?
C3E C4E H4EA 108.6 . . ?
C3E C4E H4EB 108.6 . . ?
H4EA C4E H4EB 107.6 . . ?
C5E C4E C3E 114.5(3) . . ?
C5E C4E H4EA 108.6 . . ?
C5E C4E H4EB 108.6 . . ?
C4E C5E H5EA 108.9 . . ?
C4E C5E H5EB 108.9 . . ?
C4E C5E C6E 113.2(3) . . ?
H5EA C5E H5EB 107.7 . . ?
C6E C5E H5EA 108.9 . . ?
C6E C5E H5EB 108.9 . . ?
C1E C6E C5E 106.6(3) . . ?
C1E C6E H6EA 110.4 . . ?
C1E C6E H6EB 110.4 . . ?
C5E C6E H6EA 110.4 . . ?
C5E C6E H6EB 110.4 . . ?
H6EA C6E H6EB 108.6 . . ?
O1E C7E N1E 125.6(3) . . ?
O1E C7E N2E 125.8(3) . . ?
N1E C7E N2E 108.6(3) . . ?
N1E C8E H8EA 109.2 . . ?
N1E C8E H8EB 109.2 . . ?
H8EA C8E H8EB 107.9 . . ?
N1F C8E N1E 112.0(3) . . ?
N1F C8E H8EA 109.2 . . ?
N1F C8E H8EB 109.2 . . ?
C8E N1F C1F 121.9(3) . . ?
C7F N1F C8E 121.8(3) . . ?
C7F N1F C1F 108.9(3) . . ?
C7F N2F C2F 107.5(2) . . ?
C7F N2F C8F 119.6(3) . . ?
C8F N2F C2F 123.4(3) . . ?
N1F C1F H1F 108.2 . . ?
N1F C1F C2F 100.7(3) . . ?
N1F C1F C6F 119.8(3) . . ?
C2F C1F H1F 108.2 . . ?
C6F C1F H1F 108.2 . . ?
C6F C1F C2F 111.0(3) . . ?
N2F C2F C1F 100.2(3) . . ?
N2F C2F H2F 108.7 . . ?
N2F C2F C3F 120.2(3) . . ?
C1F C2F H2F 108.7 . . ?
C1F C2F C3F 109.8(3) . . ?
C3F C2F H2F 108.7 . . ?
C2F C3F H3FA 110.6 . . ?
C2F C3F H3FB 110.6 . . ?
C2F C3F C4F 105.6(3) . . ?
H3FA C3F H3FB 108.7 . . ?
C4F C3F H3FA 110.6 . . ?
C4F C3F H3FB 110.6 . . ?
C3F C4F H4FA 108.9 . . ?
C3F C4F H4FB 108.9 . . ?
H4FA C4F H4FB 107.7 . . ?
C5F C4F C3F 113.3(3) . . ?
C5F C4F H4FA 108.9 . . ?
C5F C4F H4FB 108.9 . . ?
C4F C5F H5FA 109.2 . . ?
C4F C5F H5FB 109.2 . . ?
C4F C5F C6F 112.3(3) . . ?
H5FA C5F H5FB 107.9 . . ?
C6F C5F H5FA 109.2 . . ?
C6F C5F H5FB 109.2 . . ?
C1F C6F C5F 106.3(3) . . ?
C1F C6F H6FA 110.5 . . ?
C1F C6F H6FB 110.5 . . ?
C5F C6F H6FA 110.5 . . ?
C5F C6F H6FB 110.5 . . ?
H6FA C6F H6FB 108.7 . . ?
O1F C7F N1F 126.0(3) . . ?
O1F C7F N2F 125.6(3) . . ?
N1F C7F N2F 108.4(3) . . ?
N2F C8F H8FA 108.2 . . ?
N2F C8F H8FB 108.2 . . ?
H8FA C8F H8FB 107.3 . . ?
N2G C8F N2F 116.5(3) . . ?
N2G C8F H8FA 108.2 . . ?
N2G C8F H8FB 108.2 . . ?
C7G N1G C1G 108.0(3) . . ?
C7G N1G C8G 120.1(3) . . ?
C8G N1G C1G 121.0(3) . . ?
C8F N2G C2G 124.9(3) . . ?
C7G N2G C8F 120.1(3) . . ?
C7G N2G C2G 108.9(2) . . ?
N1G C1G H1G 108.3 . . ?
N1G C1G C2G 100.7(2) . . ?
N1G C1G C6G 119.3(3) . . ?
C2G C1G H1G 108.3 . . ?
C2G C1G C6G 111.3(3) . . ?
C6G C1G H1G 108.3 . . ?
N2G C2G C1G 100.2(3) . . ?
N2G C2G H2G 108.9 . . ?
N2G C2G C3G 119.9(3) . . ?
C1G C2G H2G 108.9 . . ?
C3G C2G C1G 109.4(3) . . ?
C3G C2G H2G 108.9 . . ?
C2G C3G H3GA 110.7 . . ?
C2G C3G H3GB 110.7 . . ?
C2G C3G C4G 105.4(3) . . ?
H3GA C3G H3GB 108.8 . . ?
C4G C3G H3GA 110.7 . . ?
C4G C3G H3GB 110.7 . . ?
C3G C4G H4GA 108.7 . . ?
C3G C4G H4GB 108.7 . . ?
H4GA C4G H4GB 107.6 . . ?
C5G C4G C3G 114.2(3) . . ?
C5G C4G H4GA 108.7 . . ?
C5G C4G H4GB 108.7 . . ?
C4G C5G H5GA 108.9 . . ?
C4G C5G H5GB 108.9 . . ?
H5GA C5G H5GB 107.8 . . ?
C6G C5G C4G 113.2(3) . . ?
C6G C5G H5GA 108.9 . . ?
C6G C5G H5GB 108.9 . . ?
C1G C6G C5G 105.7(3) . . ?
C1G C6G H6GA 110.6 . . ?
C1G C6G H6GB 110.6 . . ?
C5G C6G H6GA 110.6 . . ?
C5G C6G H6GB 110.6 . . ?
H6GA C6G H6GB 108.7 . . ?
O1G C7G N1G 125.7(3) . . ?
O1G C7G N2G 126.1(3) . . ?
N1G C7G N2G 108.2(3) . . ?
N1G C8G H8GA 109.2 . . ?
N1G C8G H8GB 109.2 . . ?
H8GA C8G H8GB 107.9 . . ?
N1H C8G N1G 112.0(3) . . ?
N1H C8G H8GA 109.2 . . ?
N1H C8G H8GB 109.2 . . ?
C8G N1H C1H 122.1(3) . . ?
C7H N1H C8G 120.1(3) . . ?
C7H N1H C1H 108.8(2) . . ?
C7H N2H C2H 108.0(2) . . ?
C7H N2H C8H 120.4(3) . . ?
C8H N2H C2H 124.1(3) . . ?
N1H C1H H1H 108.8 . . ?
N1H C1H C2H 100.1(3) . . ?
N1H C1H C6H 119.4(3) . . ?
C2H C1H H1H 108.8 . . ?
C6H C1H H1H 108.8 . . ?
C6H C1H C2H 110.4(3) . . ?
N2H C2H C1H 100.0(3) . . ?
N2H C2H H2H 108.4 . . ?
N2H C2H C3H 121.2(3) . . ?
C1H C2H H2H 108.4 . . ?
C3H C2H C1H 109.5(3) . . ?
C3H C2H H2H 108.4 . . ?
C2H C3H H3HA 110.7 . . ?
C2H C3H H3HB 110.7 . . ?
C2H C3H C4H 105.2(3) . . ?
H3HA C3H H3HB 108.8 . . ?
C4H C3H H3HA 110.7 . . ?
C4H C3H H3HB 110.7 . . ?
C3H C4H H4HA 109.0 . . ?
C3H C4H H4HB 109.0 . . ?
C3H C4H C5H 113.0(3) . . ?
H4HA C4H H4HB 107.8 . . ?
C5H C4H H4HA 109.0 . . ?
C5H C4H H4HB 109.0 . . ?
C4H C5H H5HA 109.1 . . ?
C4H C5H H5HB 109.1 . . ?
H5HA C5H H5HB 107.8 . . ?
C6H C5H C4H 112.6(3) . . ?
C6H C5H H5HA 109.1 . . ?
C6H C5H H5HB 109.1 . . ?
C1H C6H C5H 106.6(3) . . ?
C1H C6H H6HA 110.4 . . ?
C1H C6H H6HB 110.4 . . ?
C5H C6H H6HA 110.4 . . ?
C5H C6H H6HB 110.4 . . ?
H6HA C6H H6HB 108.6 . . ?
O1H C7H N1H 125.4(3) . . ?
O1H C7H N2H 126.2(3) . . ?
N2H C7H N1H 108.4(3) . . ?
N2A C8H N2H 115.1(3) . . ?
N2A C8H H8HA 108.5 . . ?
N2A C8H H8HB 108.5 . . ?
N2H C8H H8HA 108.5 . . ?
N2H C8H H8HB 108.5 . . ?
H8HA C8H H8HB 107.5 . . ?
C1T P1T C5T 108.52(15) . . ?
C9T P1T C1T 111.03(15) . . ?
C9T P1T C5T 108.69(15) . . ?
C13T P1T C1T 109.86(16) . . ?
C13T P1T C5T 110.54(15) . . ?
C13T P1T C9T 108.20(16) . . ?
P1T C1T H1TA 108.6 . . ?
P1T C1T H1TB 108.6 . . ?
H1TA C1T H1TB 107.6 . . ?
C2T C1T P1T 114.5(2) . . ?
C2T C1T H1TA 108.6 . . ?
C2T C1T H1TB 108.6 . . ?
C1T C2T H2TA 109.1 . . ?
C1T C2T H2TB 109.1 . . ?
H2TA C2T H2TB 107.8 . . ?
C3T C2T C1T 112.4(3) . . ?
C3T C2T H2TA 109.1 . . ?
C3T C2T H2TB 109.1 . . ?
C2T C3T H3TA 108.8 . . ?
C2T C3T H3TB 108.8 . . ?
H3TA C3T H3TB 107.7 . . ?
C4T C3T C2T 113.9(3) . . ?
C4T C3T H3TA 108.8 . . ?
C4T C3T H3TB 108.8 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
P1T C5T H5TA 109.0 . . ?
P1T C5T H5TB 109.0 . . ?
H5TA C5T H5TB 107.8 . . ?
C6T C5T P1T 112.8(2) . . ?
C6T C5T H5TA 109.0 . . ?
C6T C5T H5TB 109.0 . . ?
C5T C6T H6TA 109.1 . . ?
C5T C6T H6TB 109.1 . . ?
H6TA C6T H6TB 107.9 . . ?
C7T C6T C5T 112.3(3) . . ?
C7T C6T H6TA 109.1 . . ?
C7T C6T H6TB 109.1 . . ?
C6T C7T H7TA 108.6 . . ?
C6T C7T H7TB 108.6 . . ?
C6T C7T C8T 114.9(3) . . ?
H7TA C7T H7TB 107.5 . . ?
C8T C7T H7TA 108.6 . . ?
C8T C7T H7TB 108.6 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
P1T C9T H9TA 108.6 . . ?
P1T C9T H9TB 108.6 . . ?
H9TA C9T H9TB 107.5 . . ?
C10T C9T P1T 114.8(2) . . ?
C10T C9T H9TA 108.6 . . ?
C10T C9T H9TB 108.6 . . ?
C9T C10T H10A 109.4 . . ?
C9T C10T H10B 109.4 . . ?
H10A C10T H10B 108.0 . . ?
C11T C10T C9T 111.4(3) . . ?
C11T C10T H10A 109.4 . . ?
C11T C10T H10B 109.4 . . ?
C10T C11T H11A 109.3 . . ?
C10T C11T H11B 109.3 . . ?
C10T C11T C12T 111.5(3) . . ?
H11A C11T H11B 108.0 . . ?
C12T C11T H11A 109.3 . . ?
C12T C11T H11B 109.3 . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12B 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
P1T C13T H13A 108.6 . . ?
P1T C13T H13B 108.6 . . ?
H13A C13T H13B 107.6 . . ?
C14T C13T P1T 114.6(2) . . ?
C14T C13T H13A 108.6 . . ?
C14T C13T H13B 108.6 . . ?
C13T C14T H14A 109.3 . . ?
C13T C14T H14B 109.3 . . ?
C13T C14T C15T 111.6(3) . . ?
H14A C14T H14B 108.0 . . ?
C15T C14T H14A 109.3 . . ?
C15T C14T H14B 109.3 . . ?
C14T C15T H15A 109.0 . . ?
C14T C15T H15B 109.0 . . ?
H15A C15T H15B 107.8 . . ?
C16T C15T C14T 112.8(4) . . ?
C16T C15T H15A 109.0 . . ?
C16T C15T H15B 109.0 . . ?
C15T C16T H16A 109.5 . . ?
C15T C16T H16B 109.5 . . ?
C15T C16T H16C 109.5 . . ?
H16A C16T H16B 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?
C1R P1R C13R 109.13(15) . . ?
C5R P1R C1R 110.72(14) . . ?
C5R P1R C13R 109.18(15) . . ?
C9R P1R C1R 108.80(15) . . ?
C9R P1R C5R 108.88(15) . . ?
C9R P1R C13R 110.13(14) . . ?
P1R C1R H1RA 109.0 . . ?
P1R C1R H1RB 109.0 . . ?
H1RA C1R H1RB 107.8 . . ?
C2R C1R P1R 112.9(2) . . ?
C2R C1R H1RA 109.0 . . ?
C2R C1R H1RB 109.0 . . ?
C1R C2R H2RA 109.2 . . ?
C1R C2R H2RB 109.2 . . ?
H2RA C2R H2RB 107.9 . . ?
C3R C2R C1R 112.1(3) . . ?
C3R C2R H2RA 109.2 . . ?
C3R C2R H2RB 109.2 . . ?
C2R C3R H3RA 108.8 . . ?
C2R C3R H3RB 108.8 . . ?
H3RA C3R H3RB 107.7 . . ?
C4R C3R C2R 113.7(3) . . ?
C4R C3R H3RA 108.8 . . ?
C4R C3R H3RB 108.8 . . ?
C3R C4R H4RA 109.5 . . ?
C3R C4R H4RB 109.5 . . ?
C3R C4R H4RC 109.5 . . ?
H4RA C4R H4RB 109.5 . . ?
H4RA C4R H4RC 109.5 . . ?
H4RB C4R H4RC 109.5 . . ?
P1R C5R H5RA 108.3 . . ?
P1R C5R H5RB 108.3 . . ?
H5RA C5R H5RB 107.4 . . ?
C6R C5R P1R 115.8(2) . . ?
C6R C5R H5RA 108.3 . . ?
C6R C5R H5RB 108.3 . . ?
C5R C6R H6RA 109.3 . . ?
C5R C6R H6RB 109.3 . . ?
H6RA C6R H6RB 108.0 . . ?
C7R C6R C5R 111.4(3) . . ?
C7R C6R H6RA 109.3 . . ?
C7R C6R H6RB 109.3 . . ?
C6R C7R H7RA 109.1 . . ?
C6R C7R H7RB 109.1 . . ?
C6R C7R C8R 112.4(3) . . ?
H7RA C7R H7RB 107.9 . . ?
C8R C7R H7RA 109.1 . . ?
C8R C7R H7RB 109.1 . . ?
C7R C8R H8RA 109.5 . . ?
C7R C8R H8RB 109.5 . . ?
C7R C8R H8RC 109.5 . . ?
H8RA C8R H8RB 109.5 . . ?
H8RA C8R H8RC 109.5 . . ?
H8RB C8R H8RC 109.5 . . ?
P1R C9R H9RA 108.3 . . ?
P1R C9R H9RB 108.3 . . ?
H9RA C9R H9RB 107.4 . . ?
C10R C9R P1R 116.0(2) . . ?
C10R C9R H9RA 108.3 . . ?
C10R C9R H9RB 108.3 . . ?
C9R C10R H10C 109.6 . . ?
C9R C10R H10D 109.6 . . ?
H10C C10R H10D 108.1 . . ?
C11R C10R C9R 110.1(3) . . ?
C11R C10R H10C 109.6 . . ?
C11R C10R H10D 109.6 . . ?
C10R C11R H11C 109.1 . . ?
C10R C11R H11D 109.1 . . ?
C10R C11R C12R 112.4(3) . . ?
H11C C11R H11D 107.9 . . ?
C12R C11R H11C 109.1 . . ?
C12R C11R H11D 109.1 . . ?
C11R C12R H12D 109.5 . . ?
C11R C12R H12E 109.5 . . ?
C11R C12R H12F 109.5 . . ?
H12D C12R H12E 109.5 . . ?
H12D C12R H12F 109.5 . . ?
H12E C12R H12F 109.5 . . ?
P1R C13R H13C 108.7 . . ?
P1R C13R H13D 108.7 . . ?
H13C C13R H13D 107.6 . . ?
C14R C13R P1R 114.3(2) . . ?
C14R C13R H13C 108.7 . . ?
C14R C13R H13D 108.7 . . ?
C13R C14R H14C 109.3 . . ?
C13R C14R H14D 109.3 . . ?
H14C C14R H14D 108.0 . . ?
C15R C14R C13R 111.4(3) . . ?
C15R C14R H14C 109.3 . . ?
C15R C14R H14D 109.3 . . ?
C14R C15R H15C 109.0 . . ?
C14R C15R H15D 109.0 . . ?
H15C C15R H15D 107.8 . . ?
C16R C15R C14R 112.8(3) . . ?
C16R C15R H15C 109.0 . . ?
C16R C15R H15D 109.0 . . ?
C15R C16R H16D 109.5 . . ?
C15R C16R H16E 109.5 . . ?
C15R C16R H16F 109.5 . . ?
H16D C16R H16E 109.5 . . ?
H16D C16R H16F 109.5 . . ?
H16E C16R H16F 109.5 . . ?
C4SB O4SB H4SB 109.5 . . ?
O4SB C4SB H4SA 109.5 . . ?
O4SB C4SB H4SC 109.5 . . ?
O4SB C4SB H4SD 109.5 . . ?
H4SA C4SB H4SC 109.5 . . ?
H4SA C4SB H4SD 109.5 . . ?
H4SC C4SB H4SD 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C4S O4S H4S 109.5 . . ?
O4S C4S H4SE 109.5 . . ?
O4S C4S H4SF 109.5 . . ?
O4S C4S H4SG 109.5 . . ?
H4SE C4S H4SF 109.5 . . ?
H4SE C4S H4SG 109.5 . . ?
H4SF C4S H4SG 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1AP I1AP O4AP 107.5(6) . . ?
O2AP I1AP O1AP 105.9(5) . . ?
O2AP I1AP O3AP 115.0(6) . . ?
O2AP I1AP O4AP 109.6(7) . . ?
O3AP I1AP O1AP 110.4(5) . . ?
O3AP I1AP O4AP 108.1(6) . . ?
O1AQ I1AQ O3AQ 107.7(11) . . ?
O2AQ I1AQ O1AQ 112.5(12) . . ?
O2AQ I1AQ O3AQ 106.6(12) . . ?
O4AQ I1AQ O1AQ 112.8(11) . . ?
O4AQ I1AQ O2AQ 106.9(11) . . ?
O4AQ I1AQ O3AQ 110.1(10) . . ?
O1AK I1AK O2AK 107.3(7) . . ?
O3AK I1AK O1AK 110.0(6) . . ?
O3AK I1AK O2AK 108.7(7) . . ?
O4AK I1AK O1AK 110.3(6) . . ?
O4AK I1AK O2AK 107.0(7) . . ?
O4AK I1AK O3AK 113.3(7) . . ?
O1AL I1AL O2AL 106.9(11) . . ?
O3AL I1AL O1AL 109.3(11) . . ?
O3AL I1AL O2AL 108.0(9) . . ?
O3AL I1AL O4AL 119.2(11) . . ?
O4AL I1AL O1AL 106.4(10) . . ?
O4AL I1AL O2AL 106.3(9) . . ?
O1AM I1AM O2AM 103.8(9) . . ?
O3AM I1AM O1AM 108.1(7) . . ?
O3AM I1AM O2AM 109.8(8) . . ?
O4AM I1AM O1AM 109.2(7) . . ?
O4AM I1AM O2AM 107.2(9) . . ?
O4AM I1AM O3AM 117.8(7) . . ?
O2AO I1AO O1AO 112.7(8) . . ?
O2AO I1AO O3AO 111.2(9) . . ?
O2AO I1AO O4AO 108.0(10) . . ?
O3AO I1AO O1AO 109.8(8) . . ?
O4AO I1AO O1AO 106.5(10) . . ?
O4AO I1AO O3AO 108.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2I C2I C1I N1I -35.7(3) . . . . ?
N2I C2I C1I C6I -163.3(3) . . . . ?
N2I C2I C3I C4I -177.7(3) . . . . ?
N1I C1I C6I C5I -175.8(3) . . . . ?
N1I C8I N1J C1J 87.9(4) . . . . ?
N1I C8I N1J C7J -129.8(3) . . . . ?
C2I N2I C7I O1I 167.0(3) . . . . ?
C2I N2I C7I N1I -13.5(3) . . . . ?
C2I N2I C8P N2P -49.9(4) . . . . ?
C2I C1I C6I C5I -59.9(3) . . . . ?
C1I N1I C7I O1I 167.5(3) . . . . ?
C1I N1I C7I N2I -12.0(3) . . . . ?
C1I N1I C8I N1J 84.4(4) . . . . ?
C1I C2I C3I C4I -62.7(3) . . . . ?
C1I C6I C5I C4I 53.5(4) . . . . ?
C6I C5I C4I C3I -55.1(4) . . . . ?
C5I C4I C3I C2I 57.1(4) . . . . ?
C3I C2I C1I N1I -163.7(3) . . . . ?
C3I C2I C1I C6I 68.7(3) . . . . ?
C7I N2I C2I C1I 31.3(3) . . . . ?
C7I N2I C2I C3I 151.4(3) . . . . ?
C7I N2I C8P N2P 99.4(3) . . . . ?
C7I N1I C1I C2I 30.6(3) . . . . ?
C7I N1I C1I C6I 151.9(3) . . . . ?
C7I N1I C8I N1J -131.2(3) . . . . ?
C8I N1I C1I C2I 178.8(3) . . . . ?
C8I N1I C1I C6I -59.9(4) . . . . ?
C8I N1I C7I O1I 19.5(5) . . . . ?
C8I N1I C7I N2I -160.0(3) . . . . ?
C8I N1J C1J C2J 177.3(3) . . . . ?
C8I N1J C1J C6J -61.4(4) . . . . ?
C8I N1J C7J O1J 19.7(5) . . . . ?
C8I N1J C7J N2J -160.1(3) . . . . ?
N1J C1J C2J N2J -35.3(3) . . . . ?
N1J C1J C2J C3J -162.5(3) . . . . ?
N1J C1J C6J C5J -178.0(3) . . . . ?
N2J C2J C3J C4J -176.9(3) . . . . ?
N2J C8J N2K C2K -56.9(4) . . . . ?
N2J C8J N2K C7K 89.4(4) . . . . ?
C1J N1J C7J O1J 166.2(3) . . . . ?
C1J N1J C7J N2J -13.6(4) . . . . ?
C1J C2J C3J C4J -61.8(4) . . . . ?
C2J N2J C7J O1J 169.0(3) . . . . ?
C2J N2J C7J N1J -11.3(4) . . . . ?
C2J N2J C8J N2K -58.0(5) . . . . ?
C2J C1J C6J C5J -61.9(4) . . . . ?
C2J C3J C4J C5J 54.6(5) . . . . ?
C3J C4J C5J C6J -52.8(6) . . . . ?
C4J C5J C6J C1J 53.3(6) . . . . ?
C6J C1J C2J N2J -162.5(3) . . . . ?
C6J C1J C2J C3J 70.3(4) . . . . ?
C7J N1J C1J C2J 31.1(3) . . . . ?
C7J N1J C1J C6J 152.4(3) . . . . ?
C7J N2J C2J C1J 29.6(3) . . . . ?
C7J N2J C2J C3J 149.4(3) . . . . ?
C7J N2J C8J N2K 91.1(4) . . . . ?
C8J N2J C2J C1J -178.3(3) . . . . ?
C8J N2J C2J C3J -58.6(5) . . . . ?
C8J N2J C7J O1J 15.7(5) . . . . ?
C8J N2J C7J N1J -164.5(3) . . . . ?
C8J N2K C2K C1K -179.1(3) . . . . ?
C8J N2K C2K C3K -59.4(5) . . . . ?
C8J N2K C7K O1K 18.3(5) . . . . ?
C8J N2K C7K N1K -163.8(3) . . . . ?
N1K C1K C2K N2K -36.4(3) . . . . ?
N1K C1K C2K C3K -163.0(3) . . . . ?
N1K C1K C6K C5K -178.6(3) . . . . ?
N1K C8K N1L C1L 91.8(4) . . . . ?
N1K C8K N1L C7L -123.8(3) . . . . ?
N2K C2K C3K C4K -174.4(3) . . . . ?
C1K N1K C7K O1K 165.1(3) . . . . ?
C1K N1K C7K N2K -12.9(4) . . . . ?
C1K N1K C8K N1L 92.1(4) . . . . ?
C1K C2K C3K C4K -59.6(4) . . . . ?
C2K N2K C7K O1K 169.3(3) . . . . ?
C2K N2K C7K N1K -12.7(3) . . . . ?
C2K C1K C6K C5K -62.1(4) . . . . ?
C2K C3K C4K C5K 53.0(5) . . . . ?
C3K C4K C5K C6K -52.7(5) . . . . ?
C4K C5K C6K C1K 54.5(5) . . . . ?
C6K C1K C2K N2K -164.9(3) . . . . ?
C6K C1K C2K C3K 68.5(4) . . . . ?
C7K N1K C1K C2K 31.4(3) . . . . ?
C7K N1K C1K C6K 153.1(3) . . . . ?
C7K N1K C8K N1L -125.9(3) . . . . ?
C7K N2K C2K C1K 31.2(3) . . . . ?
C7K N2K C2K C3K 151.0(3) . . . . ?
C8K N1K C1K C2K 177.5(3) . . . . ?
C8K N1K C1K C6K -60.8(5) . . . . ?
C8K N1K C7K O1K 19.0(5) . . . . ?
C8K N1K C7K N2K -159.0(3) . . . . ?
C8K N1L C1L C2L 178.1(3) . . . . ?
C8K N1L C1L C6L -61.3(4) . . . . ?
C8K N1L C7L O1L 18.5(5) . . . . ?
C8K N1L C7L N2L -160.8(3) . . . . ?
N1L C1L C2L N2L -34.9(3) . . . . ?
N1L C1L C2L C3L -163.2(3) . . . . ?
N1L C1L C6L C5L -176.6(3) . . . . ?
N2L C2L C3L C4L -178.4(3) . . . . ?
N2L C8L N2M C2M -51.4(5) . . . . ?
N2L C8L N2M C7M 97.5(4) . . . . ?
C1L N1L C7L O1L 167.1(3) . . . . ?
C1L N1L C7L N2L -12.3(4) . . . . ?
C1L C2L C3L C4L -62.6(4) . . . . ?
C2L N2L C7L O1L 168.4(3) . . . . ?
C2L N2L C7L N1L -12.3(4) . . . . ?
C2L N2L C8L N2M -49.9(5) . . . . ?
C2L C1L C6L C5L -60.6(4) . . . . ?
C2L C3L C4L C5L 55.1(4) . . . . ?
C3L C4L C5L C6L -52.7(5) . . . . ?
C4L C5L C6L C1L 53.1(4) . . . . ?
C6L C1L C2L N2L -162.4(3) . . . . ?
C6L C1L C2L C3L 69.3(4) . . . . ?
C7L N1L C1L C2L 30.3(3) . . . . ?
C7L N1L C1L C6L 150.9(3) . . . . ?
C7L N2L C2L C1L 30.0(3) . . . . ?
C7L N2L C2L C3L 150.6(3) . . . . ?
C7L N2L C8L N2M 100.1(4) . . . . ?
C8L N2L C2L C1L -176.8(3) . . . . ?
C8L N2L C2L C3L -56.2(5) . . . . ?
C8L N2L C7L O1L 14.1(5) . . . . ?
C8L N2L C7L N1L -166.6(3) . . . . ?
C8L N2M C2M C1M -176.6(3) . . . . ?
C8L N2M C2M C3M -55.9(5) . . . . ?
C8L N2M C7M O1M 13.7(5) . . . . ?
C8L N2M C7M N1M -167.3(3) . . . . ?
N1M C1M C2M N2M -35.1(3) . . . . ?
N1M C1M C2M C3M -163.9(3) . . . . ?
N1M C1M C6M C5M -175.9(3) . . . . ?
N1M C8M N1N C1N 80.7(4) . . . . ?
N1M C8M N1N C7N -127.7(3) . . . . ?
N2M C2M C3M C4M -177.7(3) . . . . ?
C1M N1M C7M O1M 168.1(3) . . . . ?
C1M N1M C7M N2M -10.9(3) . . . . ?
C1M N1M C8M N1N 85.9(4) . . . . ?
C1M C2M C3M C4M -61.6(4) . . . . ?
C2M N2M C7M O1M 166.9(3) . . . . ?
C2M N2M C7M N1M -14.1(4) . . . . ?
C2M C1M C6M C5M -60.0(4) . . . . ?
C2M C3M C4M C5M 54.1(4) . . . . ?
C3M C4M C5M C6M -51.4(5) . . . . ?
C4M C5M C6M C1M 51.7(4) . . . . ?
C6M C1M C2M N2M -162.8(3) . . . . ?
C6M C1M C2M C3M 68.5(4) . . . . ?
C7M N1M C1M C2M 29.4(3) . . . . ?
C7M N1M C1M C6M 150.8(3) . . . . ?
C7M N1M C8M N1N -127.6(3) . . . . ?
C7M N2M C2M C1M 31.4(3) . . . . ?
C7M N2M C2M C3M 152.1(3) . . . . ?
C8M N1M C1M C2M 179.1(3) . . . . ?
C8M N1M C1M C6M -59.5(4) . . . . ?
C8M N1M C7M O1M 17.8(5) . . . . ?
C8M N1M C7M N2M -161.2(3) . . . . ?
C8M N1N C1N C2N -173.5(3) . . . . ?
C8M N1N C1N C6N -51.5(4) . . . . ?
C8M N1N C7N O1N 11.7(5) . . . . ?
C8M N1N C7N N2N -168.1(3) . . . . ?
N1N C1N C2N N2N -36.5(3) . . . . ?
N1N C1N C2N C3N -164.7(3) . . . . ?
N1N C1N C6N C5N -175.9(3) . . . . ?
N2N C2N C3N C4N -177.3(3) . . . . ?
N2N C8N N2O C2O -51.3(4) . . . . ?
N2N C8N N2O C7O 97.9(4) . . . . ?
C1N N1N C7N O1N 166.9(3) . . . . ?
C1N N1N C7N N2N -12.9(4) . . . . ?
C1N C2N C3N C4N -61.1(3) . . . . ?
C2N N2N C7N O1N 167.4(3) . . . . ?
C2N N2N C7N N1N -12.8(4) . . . . ?
C2N N2N C8N N2O -51.3(4) . . . . ?
C2N C1N C6N C5N -59.3(3) . . . . ?
C2N C3N C4N C5N 56.4(4) . . . . ?
C3N C4N C5N C6N -56.0(4) . . . . ?
C4N C5N C6N C1N 54.4(4) . . . . ?
C6N C1N C2N N2N -165.2(3) . . . . ?
C6N C1N C2N C3N 66.6(3) . . . . ?
C7N N1N C1N C2N 31.7(3) . . . . ?
C7N N1N C1N C6N 153.7(3) . . . . ?
C7N N2N C2N C1N 31.5(3) . . . . ?
C7N N2N C2N C3N 153.0(3) . . . . ?
C7N N2N C8N N2O 98.4(4) . . . . ?
C8N N2N C2N C1N -175.5(3) . . . . ?
C8N N2N C2N C3N -54.0(4) . . . . ?
C8N N2N C7N O1N 13.5(5) . . . . ?
C8N N2N C7N N1N -166.7(3) . . . . ?
C8N N2O C2O C1O -177.2(3) . . . . ?
C8N N2O C2O C3O -56.8(5) . . . . ?
C8N N2O C7O O1O 15.1(5) . . . . ?
C8N N2O C7O N1O -165.1(3) . . . . ?
N1O C1O C2O N2O -35.8(3) . . . . ?
N1O C1O C2O C3O -163.3(3) . . . . ?
N1O C1O C6O C5O -177.8(3) . . . . ?
N1O C8O N1P C1P 88.4(4) . . . . ?
N1O C8O N1P C7P -124.4(3) . . . . ?
N2O C2O C3O C4O -175.8(3) . . . . ?
C1O N1O C7O O1O 166.5(3) . . . . ?
C1O N1O C7O N2O -13.3(3) . . . . ?
C1O N1O C8O N1P 89.2(4) . . . . ?
C1O C2O C3O C4O -60.3(4) . . . . ?
C2O N2O C7O O1O 168.6(3) . . . . ?
C2O N2O C7O N1O -11.7(3) . . . . ?
C2O C1O C6O C5O -60.7(4) . . . . ?
C2O C3O C4O C5O 54.0(4) . . . . ?
C3O C4O C5O C6O -52.7(5) . . . . ?
C4O C5O C6O C1O 52.9(4) . . . . ?
C6O C1O C2O N2O -164.2(3) . . . . ?
C6O C1O C2O C3O 68.3(4) . . . . ?
C7O N1O C1O C2O 31.5(3) . . . . ?
C7O N1O C1O C6O 153.9(3) . . . . ?
C7O N1O C8O N1P -126.9(3) . . . . ?
C7O N2O C2O C1O 30.4(3) . . . . ?
C7O N2O C2O C3O 150.8(3) . . . . ?
C8O N1O C1O C2O 179.5(3) . . . . ?
C8O N1O C1O C6O -58.1(4) . . . . ?
C8O N1O C7O O1O 18.4(5) . . . . ?
C8O N1O C7O N2O -161.4(3) . . . . ?
C8O N1P C1P C2P -179.3(3) . . . . ?
C8O N1P C1P C6P -58.2(4) . . . . ?
C8O N1P C7P O1P 16.8(5) . . . . ?
C8O N1P C7P N2P -162.6(3) . . . . ?
N1P C1P C2P N2P -35.2(3) . . . . ?
N1P C1P C2P C3P -163.0(3) . . . . ?
N1P C1P C6P C5P -177.0(3) . . . . ?
N2P C2P C3P C4P -177.4(3) . . . . ?
C1P N1P C7P O1P 167.7(3) . . . . ?
C1P N1P C7P N2P -11.8(4) . . . . ?
C1P C2P C3P C4P -61.6(4) . . . . ?
C2P N2P C7P O1P 167.5(3) . . . . ?
C2P N2P C7P N1P -13.0(3) . . . . ?
C2P N2P C8P N2I -50.2(4) . . . . ?
C2P C1P C6P C5P -60.9(4) . . . . ?
C2P C3P C4P C5P 54.5(4) . . . . ?
C3P C4P C5P C6P -53.2(5) . . . . ?
C4P C5P C6P C1P 53.7(4) . . . . ?
C6P C1P C2P N2P -163.2(3) . . . . ?
C6P C1P C2P C3P 68.9(4) . . . . ?
C7P N1P C1P C2P 30.1(3) . . . . ?
C7P N1P C1P C6P 151.2(3) . . . . ?
C7P N2P C2P C1P 30.7(3) . . . . ?
C7P N2P C2P C3P 151.4(3) . . . . ?
C7P N2P C8P N2I 97.6(4) . . . . ?
C8P N2I C2I C1I -176.4(3) . . . . ?
C8P N2I C2I C3I -56.4(4) . . . . ?
C8P N2I C7I O1I 13.4(5) . . . . ?
C8P N2I C7I N1I -167.1(3) . . . . ?
C8P N2P C2P C1P -178.2(3) . . . . ?
C8P N2P C2P C3P -57.5(4) . . . . ?
C8P N2P C7P O1P 15.3(5) . . . . ?
C8P N2P C7P N1P -165.3(3) . . . . ?
N2A C2A C1A N1A -34.5(3) . . . . ?
N2A C2A C1A C6A -162.7(2) . . . . ?
N2A C2A C3A C4A -177.7(3) . . . . ?
N1A C1A C6A C5A -178.6(3) . . . . ?
N1A C8A N1B C1B 89.7(3) . . . . ?
N1A C8A N1B C7B -129.4(3) . . . . ?
C2A N2A C7A O1A 169.0(3) . . . . ?
C2A N2A C7A N1A -12.1(3) . . . . ?
C2A N2A C8H N2H -50.4(4) . . . . ?
C2A C1A C6A C5A -61.8(3) . . . . ?
C1A N1A C7A O1A 166.9(3) . . . . ?
C1A N1A C7A N2A -12.0(3) . . . . ?
C1A N1A C8A N1B 88.2(3) . . . . ?
C1A C2A C3A C4A -62.0(3) . . . . ?
C1A C6A C5A C4A 53.8(3) . . . . ?
C6A C5A C4A C3A -53.2(4) . . . . ?
C5A C4A C3A C2A 54.8(4) . . . . ?
C3A C2A C1A N1A -162.2(2) . . . . ?
C3A C2A C1A C6A 69.6(3) . . . . ?
C7A N2A C2A C1A 29.6(3) . . . . ?
C7A N2A C2A C3A 149.8(3) . . . . ?
C7A N2A C8H N2H 94.8(3) . . . . ?
C7A N1A C1A C2A 29.8(3) . . . . ?
C7A N1A C1A C6A 151.3(3) . . . . ?
C7A N1A C8A N1B -128.7(3) . . . . ?
C8A N1A C1A C2A 176.6(3) . . . . ?
C8A N1A C1A C6A -61.8(4) . . . . ?
C8A N1A C7A O1A 19.9(5) . . . . ?
C8A N1A C7A N2A -159.0(3) . . . . ?
C8A N1B C1B C2B 176.3(3) . . . . ?
C8A N1B C1B C6B -61.9(4) . . . . ?
C8A N1B C7B O1B 21.7(4) . . . . ?
C8A N1B C7B N2B -158.7(3) . . . . ?
N1B C1B C2B N2B -35.5(3) . . . . ?
N1B C1B C2B C3B -162.9(2) . . . . ?
N1B C1B C6B C5B -178.8(3) . . . . ?
N2B C2B C3B C4B -175.9(3) . . . . ?
N2B C8B N2C C2C -54.3(4) . . . . ?
N2B C8B N2C C7C 96.8(4) . . . . ?
C1B N1B C7B O1B 167.0(3) . . . . ?
C1B N1B C7B N2B -13.4(3) . . . . ?
C1B C2B C3B C4B -60.5(4) . . . . ?
C2B N2B C7B O1B 168.3(3) . . . . ?
C2B N2B C7B N1B -11.3(3) . . . . ?
C2B N2B C8B N2C -49.4(4) . . . . ?
C2B C1B C6B C5B -61.9(3) . . . . ?
C2B C3B C4B C5B 53.6(4) . . . . ?
C3B C4B C5B C6B -52.5(4) . . . . ?
C4B C5B C6B C1B 53.5(4) . . . . ?
C6B C1B C2B N2B -163.5(2) . . . . ?
C6B C1B C2B C3B 69.1(3) . . . . ?
C7B N1B C1B C2B 31.3(3) . . . . ?
C7B N1B C1B C6B 153.1(3) . . . . ?
C7B N2B C2B C1B 29.7(3) . . . . ?
C7B N2B C2B C3B 149.9(3) . . . . ?
C7B N2B C8B N2C 94.7(3) . . . . ?
C8B N2B C2B C1B 177.3(3) . . . . ?
C8B N2B C2B C3B -62.5(4) . . . . ?
C8B N2B C7B O1B 19.4(4) . . . . ?
C8B N2B C7B N1B -160.3(2) . . . . ?
C8B N2C C2C C1C -174.2(3) . . . . ?
C8B N2C C2C C3C -53.5(4) . . . . ?
C8B N2C C7C O1C 10.9(5) . . . . ?
C8B N2C C7C N1C -167.6(3) . . . . ?
N1C C1C C2C N2C -36.9(3) . . . . ?
N1C C1C C2C C3C -165.0(3) . . . . ?
N1C C1C C6C C5C -177.3(3) . . . . ?
N1C C8C N1D C1D 85.5(4) . . . . ?
N1C C8C N1D C7D -125.0(3) . . . . ?
N2C C2C C3C C4C -176.0(3) . . . . ?
C1C N1C C7C O1C 167.8(3) . . . . ?
C1C N1C C7C N2C -13.6(4) . . . . ?
C1C N1C C8C N1D 81.8(4) . . . . ?
C1C C2C C3C C4C -60.4(3) . . . . ?
C2C N2C C7C O1C 166.3(3) . . . . ?
C2C N2C C7C N1C -12.3(4) . . . . ?
C2C C1C C6C C5C -61.2(4) . . . . ?
C2C C3C C4C C5C 56.0(4) . . . . ?
C3C C4C C5C C6C -56.6(4) . . . . ?
C4C C5C C6C C1C 55.5(4) . . . . ?
C6C C1C C2C N2C -164.4(3) . . . . ?
C6C C1C C2C C3C 67.6(3) . . . . ?
C7C N1C C1C C2C 32.5(3) . . . . ?
C7C N1C C1C C6C 154.5(3) . . . . ?
C7C N1C C8C N1D -131.5(3) . . . . ?
C7C N2C C2C C1C 31.5(3) . . . . ?
C7C N2C C2C C3C 152.2(3) . . . . ?
C8C N1C C1C C2C -177.1(3) . . . . ?
C8C N1C C1C C6C -55.0(4) . . . . ?
C8C N1C C7C O1C 16.9(5) . . . . ?
C8C N1C C7C N2C -164.5(3) . . . . ?
C8C N1D C1D C2D -177.6(3) . . . . ?
C8C N1D C1D C6D -56.0(4) . . . . ?
C8C N1D C7D O1D 15.3(5) . . . . ?
C8C N1D C7D N2D -163.8(3) . . . . ?
N1D C1D C2D N2D -35.4(3) . . . . ?
N1D C1D C2D C3D -164.5(3) . . . . ?
N1D C1D C6D C5D -175.6(3) . . . . ?
N2D C2D C3D C4D -178.3(3) . . . . ?
N2D C8D N2E C2E -53.9(4) . . . . ?
N2D C8D N2E C7E 99.2(3) . . . . ?
C1D N1D C7D O1D 168.5(3) . . . . ?
C1D N1D C7D N2D -10.5(3) . . . . ?
C1D C2D C3D C4D -61.8(3) . . . . ?
C2D N2D C7D O1D 166.6(3) . . . . ?
C2D N2D C7D N1D -14.3(3) . . . . ?
C2D N2D C8D N2E -47.5(4) . . . . ?
C2D C1D C6D C5D -59.5(3) . . . . ?
C2D C3D C4D C5D 55.2(4) . . . . ?
C3D C4D C5D C6D -53.3(4) . . . . ?
C4D C5D C6D C1D 52.3(4) . . . . ?
C6D C1D C2D N2D -162.8(3) . . . . ?
C6D C1D C2D C3D 68.1(3) . . . . ?
C7D N1D C1D C2D 29.4(3) . . . . ?
C7D N1D C1D C6D 151.0(3) . . . . ?
C7D N2D C2D C1D 31.7(3) . . . . ?
C7D N2D C2D C3D 153.0(3) . . . . ?
C7D N2D C8D N2E 99.8(4) . . . . ?
C8D N2D C2D C1D -177.9(3) . . . . ?
C8D N2D C2D C3D -56.6(4) . . . . ?
C8D N2D C7D O1D 14.4(5) . . . . ?
C8D N2D C7D N1D -166.5(3) . . . . ?
C8D N2E C2E C1E -174.8(3) . . . . ?
C8D N2E C2E C3E -54.3(4) . . . . ?
C8D N2E C7E O1E 13.0(5) . . . . ?
C8D N2E C7E N1E -167.8(3) . . . . ?
N1E C1E C2E N2E -34.9(3) . . . . ?
N1E C1E C2E C3E -162.9(3) . . . . ?
N1E C1E C6E C5E -177.3(3) . . . . ?
N1E C8E N1F C1F 87.8(4) . . . . ?
N1E C8E N1F C7F -125.7(3) . . . . ?
N2E C2E C3E C4E -176.4(3) . . . . ?
C1E N1E C7E O1E 165.5(3) . . . . ?
C1E N1E C7E N2E -13.7(3) . . . . ?
C1E N1E C8E N1F 90.9(4) . . . . ?
C1E C2E C3E C4E -60.8(4) . . . . ?
C2E N2E C7E O1E 169.9(3) . . . . ?
C2E N2E C7E N1E -10.9(3) . . . . ?
C2E C1E C6E C5E -60.4(4) . . . . ?
C2E C3E C4E C5E 53.5(4) . . . . ?
C3E C4E C5E C6E -51.4(5) . . . . ?
C4E C5E C6E C1E 51.9(4) . . . . ?
C6E C1E C2E N2E -163.2(3) . . . . ?
C6E C1E C2E C3E 68.7(4) . . . . ?
C7E N1E C1E C2E 31.1(3) . . . . ?
C7E N1E C1E C6E 153.0(3) . . . . ?
C7E N1E C8E N1F -124.6(3) . . . . ?
C7E N2E C2E C1E 29.2(3) . . . . ?
C7E N2E C2E C3E 149.8(3) . . . . ?
C8E N1E C1E C2E 179.7(3) . . . . ?
C8E N1E C1E C6E -58.5(4) . . . . ?
C8E N1E C7E O1E 16.8(5) . . . . ?
C8E N1E C7E N2E -162.4(3) . . . . ?
C8E N1F C1F C2F -179.6(3) . . . . ?
C8E N1F C1F C6F -57.7(4) . . . . ?
C8E N1F C7F O1F 17.5(5) . . . . ?
C8E N1F C7F N2F -161.0(3) . . . . ?
N1F C1F C2F N2F -36.2(3) . . . . ?
N1F C1F C2F C3F -163.6(3) . . . . ?
N1F C1F C6F C5F -177.9(3) . . . . ?
N2F C2F C3F C4F -176.6(3) . . . . ?
N2F C8F N2G C2G -57.5(4) . . . . ?
N2F C8F N2G C7G 92.0(4) . . . . ?
C1F N1F C7F O1F 167.8(3) . . . . ?
C1F N1F C7F N2F -10.6(3) . . . . ?
C1F C2F C3F C4F -61.3(4) . . . . ?
C2F N2F C7F O1F 167.0(3) . . . . ?
C2F N2F C7F N1F -14.5(3) . . . . ?
C2F N2F C8F N2G -51.7(4) . . . . ?
C2F C1F C6F C5F -61.2(4) . . . . ?
C2F C3F C4F C5F 55.5(4) . . . . ?
C3F C4F C5F C6F -54.2(4) . . . . ?
C4F C5F C6F C1F 53.9(4) . . . . ?
C6F C1F C2F N2F -164.1(3) . . . . ?
C6F C1F C2F C3F 68.5(4) . . . . ?
C7F N1F C1F C2F 30.1(3) . . . . ?
C7F N1F C1F C6F 152.0(3) . . . . ?
C7F N2F C2F C1F 32.1(3) . . . . ?
C7F N2F C2F C3F 152.3(3) . . . . ?
C7F N2F C8F N2G 90.6(4) . . . . ?
C8F N2F C2F C1F 178.2(3) . . . . ?
C8F N2F C2F C3F -61.6(4) . . . . ?
C8F N2F C7F O1F 19.4(4) . . . . ?
C8F N2F C7F N1F -162.1(3) . . . . ?
C8F N2G C2G C1G -178.0(3) . . . . ?
C8F N2G C2G C3G -58.5(5) . . . . ?
C8F N2G C7G O1G 16.0(5) . . . . ?
C8F N2G C7G N1G -164.6(3) . . . . ?
N1G C1G C2G N2G -35.8(3) . . . . ?
N1G C1G C2G C3G -162.7(3) . . . . ?
N1G C1G C6G C5G -178.0(3) . . . . ?
N1G C8G N1H C1H 89.6(4) . . . . ?
N1G C8G N1H C7H -126.8(3) . . . . ?
N2G C2G C3G C4G -176.0(3) . . . . ?
C1G N1G C7G O1G 165.1(3) . . . . ?
C1G N1G C7G N2G -14.3(4) . . . . ?
C1G N1G C8G N1H 87.9(4) . . . . ?
C1G C2G C3G C4G -61.2(4) . . . . ?
C2G N2G C7G O1G 169.9(3) . . . . ?
C2G N2G C7G N1G -10.7(4) . . . . ?
C2G C1G C6G C5G -61.4(4) . . . . ?
C2G C3G C4G C5G 54.1(5) . . . . ?
C3G C4G C5G C6G -52.5(6) . . . . ?
C4G C5G C6G C1G 52.4(5) . . . . ?
C6G C1G C2G N2G -163.3(3) . . . . ?
C6G C1G C2G C3G 69.8(4) . . . . ?
C7G N1G C1G C2G 31.9(3) . . . . ?
C7G N1G C1G C6G 154.0(3) . . . . ?
C7G N1G C8G N1H -132.1(3) . . . . ?
C7G N2G C2G C1G 29.6(3) . . . . ?
C7G N2G C2G C3G 149.1(3) . . . . ?
C8G N1G C1G C2G 176.1(3) . . . . ?
C8G N1G C1G C6G -61.9(4) . . . . ?
C8G N1G C7G O1G 20.5(5) . . . . ?
C8G N1G C7G N2G -158.9(3) . . . . ?
C8G N1H C1H C2H 177.6(3) . . . . ?
C8G N1H C1H C6H -61.9(4) . . . . ?
C8G N1H C7H O1H 20.1(5) . . . . ?
C8G N1H C7H N2H -159.1(3) . . . . ?
N1H C1H C2H N2H -36.5(3) . . . . ?
N1H C1H C2H C3H -164.8(3) . . . . ?
N1H C1H C6H C5H -175.6(3) . . . . ?
N2H C2H C3H C4H -178.1(3) . . . . ?
C1H N1H C7H O1H 168.0(3) . . . . ?
C1H N1H C7H N2H -11.2(3) . . . . ?
C1H C2H C3H C4H -62.6(4) . . . . ?
C2H N2H C7H O1H 166.3(3) . . . . ?
C2H N2H C7H N1H -14.5(3) . . . . ?
C2H N2H C8H N2A -52.8(4) . . . . ?
C2H C1H C6H C5H -60.4(4) . . . . ?
C2H C3H C4H C5H 56.8(4) . . . . ?
C3H C4H C5H C6H -55.0(5) . . . . ?
C4H C5H C6H C1H 53.9(4) . . . . ?
C6H C1H C2H N2H -163.3(3) . . . . ?
C6H C1H C2H C3H 68.4(4) . . . . ?
C7H N1H C1H C2H 30.5(3) . . . . ?
C7H N1H C1H C6H 151.0(3) . . . . ?
C7H N2H C2H C1H 32.4(3) . . . . ?
C7H N2H C2H C3H 152.7(3) . . . . ?
C7H N2H C8H N2A 93.4(4) . . . . ?
C8H N2A C2A C1A 177.7(3) . . . . ?
C8H N2A C2A C3A -62.0(4) . . . . ?
C8H N2A C7A O1A 18.8(5) . . . . ?
C8H N2A C7A N1A -162.3(3) . . . . ?
C8H N2H C2H C1H -178.0(3) . . . . ?
C8H N2H C2H C3H -57.7(4) . . . . ?
C8H N2H C7H O1H 15.3(5) . . . . ?
C8H N2H C7H N1H -165.5(3) . . . . ?
P1T C1T C2T C3T -169.9(2) . . . . ?
P1T C5T C6T C7T 178.9(3) . . . . ?
P1T C9T C10T C11T -170.5(2) . . . . ?
P1T C13T C14T C15T 180.0(3) . . . . ?
C1T P1T C5T C6T -67.8(3) . . . . ?
C1T P1T C9T C10T 175.8(2) . . . . ?
C1T P1T C13T C14T -60.8(3) . . . . ?
C1T C2T C3T C4T -173.3(3) . . . . ?
C5T P1T C1T C2T -176.3(2) . . . . ?
C5T P1T C9T C10T 56.5(3) . . . . ?
C5T P1T C13T C14T 59.0(3) . . . . ?
C5T C6T C7T C8T 178.2(3) . . . . ?
C9T P1T C1T C2T 64.3(3) . . . . ?
C9T P1T C5T C6T 53.1(3) . . . . ?
C9T P1T C13T C14T 177.9(3) . . . . ?
C9T C10T C11T C12T -173.9(3) . . . . ?
C13T P1T C1T C2T -55.3(3) . . . . ?
C13T P1T C5T C6T 171.7(2) . . . . ?
C13T P1T C9T C10T -63.6(3) . . . . ?
C13T C14T C15T C16T 178.3(4) . . . . ?
P1R C1R C2R C3R -168.5(2) . . . . ?
P1R C5R C6R C7R 172.6(2) . . . . ?
P1R C9R C10R C11R -179.9(2) . . . . ?
P1R C13R C14R C15R 174.4(2) . . . . ?
C1R P1R C5R C6R 60.3(3) . . . . ?
C1R P1R C9R C10R -166.9(2) . . . . ?
C1R P1R C13R C14R 65.4(3) . . . . ?
C1R C2R C3R C4R 72.0(4) . . . . ?
C5R P1R C1R C2R -168.3(2) . . . . ?
C5R P1R C9R C10R -46.2(3) . . . . ?
C5R P1R C13R C14R -55.7(3) . . . . ?
C5R C6R C7R C8R 176.8(3) . . . . ?
C9R P1R C1R C2R -48.7(3) . . . . ?
C9R P1R C5R C6R -59.3(3) . . . . ?
C9R P1R C13R C14R -175.2(2) . . . . ?
C9R C10R C11R C12R 178.0(3) . . . . ?
C13R P1R C1R C2R 71.5(3) . . . . ?
C13R P1R C5R C6R -179.6(2) . . . . ?
C13R P1R C9R C10R 73.5(3) . . . . ?
C13R C14R C15R C16R -165.6(3) . . . . ?

# start Validation Reply Form
_vrf_PLAT910_all-RcycHC8_TBPIO4  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          31 Note  
RESPONSE: These reflections appear to be obscured by the beamstop
;
_shelx_SHELXL_version_number     2014/7
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
0 -1 -1 0.2226 -0.0000 -1.0000 -1.0000 0.0281 -0.0168 0.0347
1 -2 0 0.2313 1.0000 -2.0000 0.0000 0.0748 -0.0091 -0.0010
0 -1 0 0.2498 0.0000 -1.0000 0.0000 0.0307 0.0073 0.0107
-1 -1 1 0.1936 -1.0000 -1.0000 1.0000 0.0199 0.0551 0.0090
0 1 1 0.3108 0.0000 1.0000 1.0000 -0.0281 0.0168 -0.0347
-2 2 1 0.2407 -2.0000 2.0000 1.0000 -0.0856 0.0569 -0.0006
-1 -1 -1 0.2417 -1.0000 -1.0000 -1.0000 0.0147 0.0069 0.0570
-1 0 -1 0.2219 -1.0000 -0.0000 -1.0000 -0.0160 -0.0004 0.0464
3 0 1 0.2418 3.0000 0.0000 1.0000 0.0429 -0.0470 -0.0911
1 -1 -1 0.1846 1.0000 -1.0000 -1.0000 0.0415 -0.0405 0.0123
1 -1 1 0.1918 1.0000 -1.0000 1.0000 0.0467 0.0077 -0.0357
1 0 1 0.2206 1.0000 0.0000 1.0000 0.0160 0.0004 -0.0464
1 0 -1 0.1856 1.0000 0.0000 -1.0000 0.0108 -0.0478 0.0017
-1 0 1 0.1723 -1.0000 -0.0000 1.0000 -0.0108 0.0478 -0.0017
0 3 -1 0.1803 -0.0000 3.0000 -1.0000 -0.0946 -0.0461 -0.0080
0 -1 1 0.1948 -0.0000 -1.0000 1.0000 0.0333 0.0314 -0.0134

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6772(6)
2 0.3228(6)


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

data_all-R_cycHC8_TBACF3SO3
_database_code_depnum_ccdc_archive 'CCDC 1514741'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6SC05058A 2016
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

_audit_creation_date             2016-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H96 N16 O8, C16 H36 N, C F3 O3 S, 2(C H4 O)'
_chemical_formula_sum            'C83 H140 F3 N17 O13 S'
_chemical_formula_weight         1673.17
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C83 H140 O13 N17 S F3'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.27229(12)
_cell_length_b                   20.73280(13)
_cell_length_c                   21.02695(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8837.65(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40740
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.8720
_cell_measurement_theta_min      3.6760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.6163
_exptl_crystal_size_mid          0.2939
_exptl_crystal_size_min          0.2541
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65288
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         74.301
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -116.00  -18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00   -2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  125.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega -116.00  -18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -37.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  136.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -61.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega   78.00  178.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   61.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   99.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -45.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega   78.00  178.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   60.0000 -127.8749 100

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00  108.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00  122.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 11 omega   75.00  178.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   73.0000   82.1508 103

#__ type_ start__ end____ width___ exp.time_
 12 omega   77.00  178.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   63.0000 -174.3620 101

#__ type_ start__ end____ width___ exp.time_
 13 omega -115.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -57.0000    0.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0730753000
_diffrn_orient_matrix_UB_12      0.0201633000
_diffrn_orient_matrix_UB_13      -0.0029453000
_diffrn_orient_matrix_UB_21      -0.0178449000
_diffrn_orient_matrix_UB_22      0.0662430000
_diffrn_orient_matrix_UB_23      0.0283894000
_diffrn_orient_matrix_UB_31      0.0106576000
_diffrn_orient_matrix_UB_32      -0.0270726000
_diffrn_orient_matrix_UB_33      0.0674533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                17237
_reflns_number_total             17735
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
Mercury CSD 3.3 (Macrae, C. F., et al. (2006). J. Appl. Cryst. 39, 453-457)
POV-Ray 3.7 (Persistence of Vision Pty. Ltd. (2004)) 
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 7489 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1176
_refine_ls_number_reflns         17735
_refine_ls_number_restraints     2566
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.011
_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)+(0.0977P)²+2.7336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1S-O1S \\sim C2S-O2S \\sim C2SB-O2SB
 with sigma of 0.01
 C1N-F3N \\sim C1N-F2N \\sim C1N-F1N \\sim C1M-F3M \\sim C1M-F1M \\sim C1M-F2M
 with sigma of 0.02
 F3N-F2N \\sim F3N-F1N \\sim F2N-F1N \\sim F3M-F1M \\sim F3M-F2M \\sim F1M-F2M
 with sigma of 0.02
 O2N-O1N \\sim O2N-O3N \\sim O1N-O3N \\sim O2M-O1M \\sim O2M-O3M \\sim O1M-O3M
 with sigma of 0.02
 S1N-O2N \\sim S1N-O1N \\sim S1N-O3N \\sim S1M-O2M \\sim S1M-O1M \\sim S1M-O3M
 with sigma of 0.02
 C1N-O2N \\sim C1N-O1N \\sim C1N-O3N \\sim C1M-O2M \\sim C1M-O1M \\sim C1M-O3M
 with sigma of 0.01
 S1N-F3N \\sim S1N-F2N \\sim S1N-F1N \\sim S1M-F3M \\sim S1M-F1M \\sim S1M-F2M
 with sigma of 0.01
 C1N-S1N \\sim C1M-S1M
 with sigma of 0.01
3. Rigid bond restraints
 O1S, C1S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2S, C2S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2SB, C2SB
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S1M \\sim F1M \\sim F2M \\sim F3M \\sim O1M \\sim O2M \\sim O3M \\sim C1M \\sim
S1N \\sim F1N \\sim F2N \\sim F3N \\sim O1N \\sim O2N \\sim O3N \\sim C1N:
within 2.8A with sigma of 0.02 and sigma for terminal atoms of 0.02
O2SB \\sim C2SB \\sim O2S \\sim C2S: within 2.8A with sigma of 0.01 and sigma
for terminal atoms of 0.01
Uanis(C2SB) \\sim Ueq, Uanis(O2SB) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.05
5. Rigid body (RIGU) restrains
 C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A, C0AA, C1E, C2E, C3E, C4E, C5E, C6E,
 C7E, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C1C, C2C, C3C, C4C, C5C, C6C, C7C,
  C8C, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D, C1F, C2F, C3F, C4F, C5F, C6F,
 C7F, C8F, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G, C1H, C2H, C3H, C4H, C5H, C6H,
  C7H, C8H, C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T, C9T, C10T, C11T, C12T, C13T,
  C14T, C15T, C16T, C1TB, C2TB, C1M, C1N, C1S, C2SB, C2S, N2A, N1A, N1E, N2E,
 N1B, N2B, N1C, N2C, N1D, N2D, N1F, N2F, N1G, N2G, N1H, N2H, N1T, O1A, O1E, O1B,
  O1C, O1D, O1F, O1G, O1H, O1M, O2M, O3M, O1N, O2N, O3N, O1S, O2SB, O2S, S1M,
 S1N, F1M, F2M, F3M, F1N, F2N, F3N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C8A, O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A} sigma for 1-2: 0.02,
1-3: 0.02
as
{C0AA, O1E, N1E, N2E, C1E, C2E, C3E, C4E, C5E, C6E, C7E}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1B, N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B}
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1C, N1C, N2C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1D, N1D, N2D, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1F, N1F, N2F, C1F, C2F, C3F, C4F, C5F, C6F, C7F, C8F}
{O1A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1G, N1G, N2G, C1G, C2G, C3G, C4G, C5G, C6G, C7G, C8G}
{O1A, N2A, N1A, C2A, C1A, C6A, C5A, C4A, C3A, C7A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{O1H, N1H, N2H, C1H, C2H, C3H, C4H, C5H, C6H, C7H, C8H}
{C1T, C2T, C3T, C4T} sigma for 1-2: 0.02, 1-3: 0.04
as
{C5T, C6T, C7T, C8T}
{C1T, C2T, C3T, C4T} sigma for 1-2: 0.02, 1-3: 0.04
as
{C9T, C10T, C11T, C12T}
{C1T, C2T, C3T, C4T} sigma for 1-2: 0.02, 1-3: 0.04
as
{C13T, C14T, C15T, C16T}
{C3T, C4T} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1TB, C2TB}
7. Others
 Sof(H10C)=Sof(H10D)=Sof(C1TB)=Sof(H1TC)=Sof(H1TD)=Sof(C2TB)=Sof(H2TC)=
 Sof(H2TD)=Sof(H2TE)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C11T)=Sof(H11A)=Sof(H11B)=Sof(C12T)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(S1M)=Sof(F1M)=Sof(F2M)=Sof(F3M)=Sof(O1M)=Sof(O2M)=Sof(O3M)=Sof(C1M)=1-
 FVAR(2)
 Sof(S1N)=Sof(F1N)=Sof(F2N)=Sof(F3N)=Sof(O1N)=Sof(O2N)=Sof(O3N)=Sof(C1N)=FVAR(2)
 Sof(O2SB)=Sof(H2SG)=Sof(C2SB)=Sof(H2SD)=Sof(H2SE)=Sof(H2SF)=1-FVAR(3)
 Sof(O2S)=Sof(H2S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=FVAR(3)
8.a Ternary CH refined with riding coordinates:
 C2A(H2A), C1A(H1A), C1E(H1E), C2E(H2E), C1B(H1B), C2B(H2B), C1C(H1C),
 C2C(H2C), C1D(H1D), C2D(H2D), C1F(H1F), C2F(H2F), C1G(H1G), C2G(H2G), C1H(H1H),
  C2H(H2H)
8.b Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C5A(H5AA,H5AB), C4A(H4AA,H4AB), C3A(H3AA,H3AB), C8A(H8AA,
 H8AB), C0AA(H0AA,H0AB), C3E(H3EA,H3EB), C4E(H4EA,H4EB), C5E(H5EA,H5EB),
 C6E(H6EA,H6EB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB),
  C8B(H8BA,H8BB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,
 H6CB), C8C(H8CA,H8CB), C3D(H3DA,H3DB), C4D(H4DA,H4DB), C5D(H5DA,H5DB),
 C6D(H6DA,H6DB), C8D(H8DA,H8DB), C3F(H3FA,H3FB), C4F(H4FA,H4FB), C5F(H5FA,H5FB),
  C6F(H6FA,H6FB), C8F(H8FA,H8FB), C3G(H3GA,H3GB), C4G(H4GA,H4GB), C5G(H5GA,
 H5GB), C6G(H6GA,H6GB), C8G(H8GA,H8GB), C3H(H3HA,H3HB), C4H(H4HA,H4HB),
 C5H(H5HA,H5HB), C6H(H6HA,H6HB), C8H(H8HA,H8HB), C1T(H1TA,H1TB), C2T(H2TA,H2TB),
  C3T(H3TA,H3TB), C5T(H5TA,H5TB), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C9T(H9TA,
 H9TB), C10T(H10A,H10B), C10T(H10C,H10D), C11T(H11A,H11B), C13T(H13A,H13B),
 C14T(H14A,H14B), C15T(H15A,H15B), C1TB(H1TC,H1TD)
8.c Idealised Me refined as rotating group:
 C4T(H4TA,H4TB,H4TC), C8T(H8TA,H8TB,H8TC), C12T(H12A,H12B,H12C), C16T(H16A,
 H16B,H16C), C2TB(H2TC,H2TD,H2TE), C1S(H1SA,H1SB,H1SC), C2SB(H2SD,H2SE,H2SF),
 C2S(H2SA,H2SB,H2SC)
8.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O2SB(H2SG), O2S(H2S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.50277(12) 0.38304(12) 0.57581(13) 0.0460(6) Uani 1 1 d D U . . .
N2A N 0.58242(12) 0.36449(12) 0.65311(13) 0.0341(5) Uani 1 1 d D U . . .
N1A N 0.52103(12) 0.45345(13) 0.65894(13) 0.0338(5) Uani 1 1 d D U . . .
C2A C 0.61321(14) 0.40648(14) 0.70104(13) 0.0297(6) Uani 1 1 d D U . . .
H2A H 0.6460 0.4348 0.6791 0.036 Uiso 1 1 calc R . . . .
C1A C 0.55459(14) 0.44762(15) 0.72025(14) 0.0344(6) Uani 1 1 d D U . . .
H1A H 0.5260 0.4217 0.7494 0.041 Uiso 1 1 calc R . . . .
C6A C 0.57698(16) 0.50725(17) 0.75533(15) 0.0381(7) Uani 1 1 d D U . . .
H6AA H 0.5386 0.5338 0.7680 0.046 Uiso 1 1 calc R . . . .
H6AB H 0.6063 0.5336 0.7281 0.046 Uiso 1 1 calc R . . . .
C5A C 0.61439(19) 0.4831(2) 0.81461(16) 0.0489(9) Uani 1 1 d D U . . .
H5AA H 0.6337 0.5206 0.8371 0.059 Uiso 1 1 calc R . . . .
H5AB H 0.5827 0.4622 0.8438 0.059 Uiso 1 1 calc R . . . .
C4A C 0.66935(17) 0.43540(19) 0.79874(14) 0.0413(7) Uani 1 1 d D U . . .
H4AA H 0.6888 0.4192 0.8389 0.050 Uiso 1 1 calc R . . . .
H4AB H 0.7045 0.4583 0.7751 0.050 Uiso 1 1 calc R . . . .
C3A C 0.64580(16) 0.37763(17) 0.75897(15) 0.0383(7) Uani 1 1 d D U . . .
H3AA H 0.6836 0.3501 0.7465 0.046 Uiso 1 1 calc R . . . .
H3AB H 0.6140 0.3512 0.7834 0.046 Uiso 1 1 calc R . . . .
C7A C 0.53248(15) 0.39875(15) 0.62449(16) 0.0360(6) Uani 1 1 d D U . . .
C8A C 0.61682(16) 0.31325(14) 0.62088(16) 0.0361(6) Uani 1 1 d D U . . .
H8AA H 0.5877 0.2958 0.5873 0.043 Uiso 1 1 calc R . . . .
H8AB H 0.6252 0.2781 0.6517 0.043 Uiso 1 1 calc R . . . .
C0AA C 0.86240(15) 0.89762(14) 0.71269(15) 0.0342(6) Uani 1 1 d D U . . .
H0AA H 0.8895 0.9258 0.6851 0.041 Uiso 1 1 calc R . . . .
H0AB H 0.8586 0.9191 0.7546 0.041 Uiso 1 1 calc R . . . .
O1E O 0.96061(13) 0.84601(11) 0.62997(12) 0.0435(5) Uani 1 1 d D U . . .
N1E N 0.95213(12) 0.75070(11) 0.68723(11) 0.0285(5) Uani 1 1 d D U . . .
N2E N 0.89737(13) 0.83740(12) 0.72149(12) 0.0318(5) Uani 1 1 d D U . . .
C1E C 0.92974(15) 0.73588(15) 0.75117(13) 0.0320(6) Uani 1 1 d D U . . .
H1E H 0.9649 0.7491 0.7818 0.038 Uiso 1 1 calc R . . . .
C2E C 0.87210(16) 0.78238(15) 0.75771(14) 0.0339(6) Uani 1 1 d D U . . .
H2E H 0.8335 0.7640 0.7342 0.041 Uiso 1 1 calc R . . . .
C3E C 0.8533(2) 0.7892(2) 0.82681(17) 0.0527(9) Uani 1 1 d D U . . .
H3EA H 0.8166 0.8204 0.8317 0.063 Uiso 1 1 calc R . . . .
H3EB H 0.8914 0.8045 0.8522 0.063 Uiso 1 1 calc R . . . .
C4E C 0.8318(2) 0.7214(2) 0.8486(2) 0.0606(12) Uani 1 1 d D U . . .
H4EA H 0.8218 0.7228 0.8947 0.073 Uiso 1 1 calc R . . . .
H4EB H 0.7907 0.7095 0.8261 0.073 Uiso 1 1 calc R . . . .
C5E C 0.8839(2) 0.6691(2) 0.83657(17) 0.0539(10) Uani 1 1 d D U . . .
H5EA H 0.8649 0.6265 0.8474 0.065 Uiso 1 1 calc R . . . .
H5EB H 0.9220 0.6766 0.8651 0.065 Uiso 1 1 calc R . . . .
C6E C 0.90831(18) 0.66758(16) 0.76738(15) 0.0387(7) Uani 1 1 d D U . . .
H6EA H 0.9459 0.6374 0.7630 0.046 Uiso 1 1 calc R . . . .
H6EB H 0.8725 0.6534 0.7386 0.046 Uiso 1 1 calc R . . . .
C7E C 0.93913(15) 0.81477(14) 0.67446(15) 0.0322(6) Uani 1 1 d D U . . .
O1B O 0.74621(12) 0.28026(11) 0.66654(12) 0.0408(5) Uani 1 1 d D U . . .
N1B N 0.78701(13) 0.35376(12) 0.59265(13) 0.0358(5) Uani 1 1 d D U . . .
N2B N 0.67921(13) 0.33152(12) 0.59203(12) 0.0329(5) Uani 1 1 d D U . . .
C1B C 0.76053(16) 0.38038(15) 0.53371(14) 0.0350(6) Uani 1 1 d D U . . .
H1B H 0.7636 0.3465 0.5000 0.042 Uiso 1 1 calc R . . . .
C2B C 0.68877(15) 0.38822(14) 0.55177(13) 0.0312(6) Uani 1 1 d D U . . .
H2B H 0.6845 0.4276 0.5789 0.037 Uiso 1 1 calc R . . . .
C3B C 0.64687(18) 0.39757(17) 0.49244(14) 0.0401(7) Uani 1 1 d D U . . .
H3BA H 0.5998 0.4027 0.5040 0.048 Uiso 1 1 calc R . . . .
H3BB H 0.6512 0.3600 0.4637 0.048 Uiso 1 1 calc R . . . .
C4B C 0.67315(19) 0.45910(18) 0.46016(16) 0.0445(8) Uani 1 1 d D U . . .
H4BA H 0.6496 0.4653 0.4194 0.053 Uiso 1 1 calc R . . . .
H4BB H 0.6630 0.4966 0.4876 0.053 Uiso 1 1 calc R . . . .
C5B C 0.7476(2) 0.45785(18) 0.44716(15) 0.0454(8) Uani 1 1 d D U . . .
H5BA H 0.7614 0.5003 0.4302 0.055 Uiso 1 1 calc R . . . .
H5BB H 0.7571 0.4249 0.4143 0.055 Uiso 1 1 calc R . . . .
C6B C 0.78800(18) 0.44267(17) 0.50717(16) 0.0410(7) Uani 1 1 d D U . . .
H6BA H 0.8353 0.4376 0.4964 0.049 Uiso 1 1 calc R . . . .
H6BB H 0.7836 0.4779 0.5387 0.049 Uiso 1 1 calc R . . . .
C7B C 0.73842(15) 0.31776(13) 0.62185(15) 0.0333(6) Uani 1 1 d D U . . .
C8B C 0.85572(16) 0.33679(16) 0.59872(19) 0.0413(7) Uani 1 1 d D U . . .
H8BA H 0.8729 0.3229 0.5568 0.050 Uiso 1 1 calc R . . . .
H8BB H 0.8602 0.3001 0.6286 0.050 Uiso 1 1 calc R . . . .
O1C O 0.96039(14) 0.40251(13) 0.53209(14) 0.0533(7) Uani 1 1 d D U . . .
N1C N 0.89440(13) 0.39077(13) 0.62180(14) 0.0387(6) Uani 1 1 d D U . . .
N2C N 0.98547(13) 0.45044(13) 0.62907(15) 0.0404(6) Uani 1 1 d D U . . .
C1C C 0.90454(15) 0.40260(15) 0.68909(16) 0.0373(7) Uani 1 1 d D U . . .
H1C H 0.9322 0.3668 0.7065 0.045 Uiso 1 1 calc R . . . .
C2C C 0.94649(15) 0.46329(15) 0.68669(16) 0.0356(6) Uani 1 1 d D U . . .
H2C H 0.9168 0.5008 0.6780 0.043 Uiso 1 1 calc R . . . .
C3C C 0.97975(18) 0.47412(18) 0.75003(18) 0.0470(8) Uani 1 1 d D U . . .
H3CA H 1.0079 0.5131 0.7484 0.056 Uiso 1 1 calc R . . . .
H3CB H 1.0077 0.4366 0.7613 0.056 Uiso 1 1 calc R . . . .
C4C C 0.9244(2) 0.4828(2) 0.79910(18) 0.0526(9) Uani 1 1 d D U . . .
H4CA H 0.9006 0.5234 0.7899 0.063 Uiso 1 1 calc R . . . .
H4CB H 0.9443 0.4867 0.8419 0.063 Uiso 1 1 calc R . . . .
C5C C 0.8746(2) 0.4267(2) 0.79945(18) 0.0510(9) Uani 1 1 d D U . . .
H5CA H 0.8379 0.4375 0.8286 0.061 Uiso 1 1 calc R . . . .
H5CB H 0.8966 0.3876 0.8160 0.061 Uiso 1 1 calc R . . . .
C6C C 0.84619(17) 0.41201(17) 0.73281(16) 0.0404(7) Uani 1 1 d D U . . .
H6CA H 0.8188 0.3725 0.7341 0.049 Uiso 1 1 calc R . . . .
H6CB H 0.8185 0.4483 0.7179 0.049 Uiso 1 1 calc R . . . .
C7C C 0.94819(16) 0.41352(15) 0.58809(18) 0.0414(7) Uani 1 1 d D U . . .
C8C C 1.03614(16) 0.49316(16) 0.6044(2) 0.0438(8) Uani 1 1 d D U . . .
H8CA H 1.0744 0.4916 0.6336 0.053 Uiso 1 1 calc R . . . .
H8CB H 1.0509 0.4763 0.5628 0.053 Uiso 1 1 calc R . . . .
O1D O 1.06798(11) 0.59762(12) 0.68829(13) 0.0414(5) Uani 1 1 d D U . . .
N1D N 0.99268(12) 0.65860(12) 0.63196(11) 0.0288(5) Uani 1 1 d D U . . .
N2D N 1.01709(12) 0.56007(13) 0.59625(14) 0.0355(5) Uani 1 1 d D U . . .
C1D C 0.96493(14) 0.65376(14) 0.56776(13) 0.0292(6) Uani 1 1 d D U . . .
H1D H 0.9986 0.6691 0.5364 0.035 Uiso 1 1 calc R . . . .
C2D C 0.95787(14) 0.58111(14) 0.56166(14) 0.0318(6) Uani 1 1 d D U . . .
H2D H 0.9183 0.5674 0.5866 0.038 Uiso 1 1 calc R . . . .
C3D C 0.94665(18) 0.56332(18) 0.49267(15) 0.0435(7) Uani 1 1 d D U . . .
H3DA H 0.9438 0.5159 0.4876 0.052 Uiso 1 1 calc R . . . .
H3DB H 0.9830 0.5797 0.4657 0.052 Uiso 1 1 calc R . . . .
C4D C 0.88114(19) 0.59549(18) 0.47460(15) 0.0445(8) Uani 1 1 d D U . . .
H4DA H 0.8721 0.5870 0.4291 0.053 Uiso 1 1 calc R . . . .
H4DB H 0.8452 0.5754 0.4996 0.053 Uiso 1 1 calc R . . . .
C5D C 0.88014(18) 0.66819(18) 0.48586(15) 0.0412(7) Uani 1 1 d D U . . .
H5DA H 0.8352 0.6847 0.4771 0.049 Uiso 1 1 calc R . . . .
H5DB H 0.9108 0.6892 0.4556 0.049 Uiso 1 1 calc R . . . .
C6D C 0.89991(15) 0.68676(16) 0.55396(14) 0.0325(6) Uani 1 1 d D U . . .
H6DA H 0.9048 0.7341 0.5576 0.039 Uiso 1 1 calc R . . . .
H6DB H 0.8658 0.6723 0.5845 0.039 Uiso 1 1 calc R . . . .
C7D C 1.02976(13) 0.60473(15) 0.64364(15) 0.0328(6) Uani 1 1 d D U . . .
C8D C 1.00934(14) 0.71957(14) 0.66032(14) 0.0309(6) Uani 1 1 d D U . . .
H8DA H 1.0291 0.7480 0.6276 0.037 Uiso 1 1 calc R . . . .
H8DB H 1.0426 0.7127 0.6941 0.037 Uiso 1 1 calc R . . . .
O1F O 0.73979(12) 0.89578(12) 0.78093(11) 0.0416(5) Uani 1 1 d D U . . .
N1F N 0.69084(13) 0.86341(13) 0.68628(14) 0.0368(6) Uani 1 1 d D U . . .
N2F N 0.79699(12) 0.89300(12) 0.68528(12) 0.0329(5) Uani 1 1 d D U . . .
C1F C 0.70930(17) 0.87239(15) 0.62014(16) 0.0398(7) Uani 1 1 d D U . . .
H1F H 0.7007 0.9185 0.6088 0.048 Uiso 1 1 calc R . . . .
C2F C 0.78339(16) 0.86307(15) 0.62332(14) 0.0351(6) Uani 1 1 d D U . . .
H2F H 0.7930 0.8159 0.6263 0.042 Uiso 1 1 calc R . . . .
C3F C 0.8160(2) 0.88951(19) 0.56400(16) 0.0495(8) Uani 1 1 d D U . . .
H3FA H 0.8644 0.8832 0.5660 0.059 Uiso 1 1 calc R . . . .
H3FB H 0.8068 0.9362 0.5595 0.059 Uiso 1 1 calc R . . . .
C4F C 0.7866(3) 0.8518(2) 0.50796(18) 0.0650(12) Uani 1 1 d D U . . .
H4FA H 0.8040 0.8700 0.4678 0.078 Uiso 1 1 calc R . . . .
H4FB H 0.8012 0.8064 0.5107 0.078 Uiso 1 1 calc R . . . .
C5F C 0.7111(3) 0.8536(2) 0.50603(19) 0.0666(12) Uani 1 1 d D U . . .
H5FA H 0.6955 0.8259 0.4708 0.080 Uiso 1 1 calc R . . . .
H5FB H 0.6965 0.8983 0.4970 0.080 Uiso 1 1 calc R . . . .
C6F C 0.6790(2) 0.83073(19) 0.56875(18) 0.0517(9) Uani 1 1 d D U . . .
H6FA H 0.6306 0.8366 0.5673 0.062 Uiso 1 1 calc R . . . .
H6FB H 0.6888 0.7846 0.5765 0.062 Uiso 1 1 calc R . . . .
C7F C 0.74244(15) 0.88468(14) 0.72389(15) 0.0340(6) Uani 1 1 d D U . . .
C8F C 0.62334(16) 0.87039(17) 0.7077(2) 0.0447(8) Uani 1 1 d D U . . .
H8FA H 0.5991 0.8982 0.6774 0.054 Uiso 1 1 calc R . . . .
H8FB H 0.6231 0.8920 0.7496 0.054 Uiso 1 1 calc R . . . .
O1G O 0.50969(12) 0.83303(13) 0.63692(14) 0.0497(6) Uani 1 1 d D U . . .
N1G N 0.58946(13) 0.80897(14) 0.71300(15) 0.0405(6) Uani 1 1 d D U . . .
N2G N 0.49609(13) 0.75223(14) 0.71232(14) 0.0392(6) Uani 1 1 d D U . . .
C1G C 0.58692(16) 0.77404(18) 0.77295(17) 0.0411(7) Uani 1 1 d D U . . .
H1G H 0.5646 0.8022 0.8050 0.049 Uiso 1 1 calc R . . . .
C2G C 0.54044(15) 0.71954(17) 0.75666(16) 0.0381(7) Uani 1 1 d D U . . .
H2G H 0.5657 0.6860 0.7327 0.046 Uiso 1 1 calc R . . . .
C3G C 0.51399(18) 0.6894(2) 0.81697(17) 0.0492(8) Uani 1 1 d D U . . .
H3GA H 0.4823 0.6545 0.8068 0.059 Uiso 1 1 calc R . . . .
H3GB H 0.4913 0.7222 0.8433 0.059 Uiso 1 1 calc R . . . .
C4G C 0.5739(2) 0.6622(2) 0.85222(18) 0.0534(9) Uani 1 1 d D U . . .
H4GA H 0.5924 0.6260 0.8273 0.064 Uiso 1 1 calc R . . . .
H4GB H 0.5594 0.6449 0.8938 0.064 Uiso 1 1 calc R . . . .
C5G C 0.6288(2) 0.7128(2) 0.86360(19) 0.0533(9) Uani 1 1 d D U . . .
H5GA H 0.6129 0.7448 0.8949 0.064 Uiso 1 1 calc R . . . .
H5GB H 0.6677 0.6909 0.8821 0.064 Uiso 1 1 calc R . . . .
C6G C 0.64979(17) 0.74806(19) 0.80274(18) 0.0454(8) Uani 1 1 d D U . . .
H6GA H 0.6804 0.7838 0.8130 0.054 Uiso 1 1 calc R . . . .
H6GB H 0.6722 0.7180 0.7732 0.054 Uiso 1 1 calc R . . . .
C7G C 0.52943(15) 0.80145(16) 0.68229(17) 0.0396(7) Uani 1 1 d D U . . .
C8G C 0.43908(15) 0.72303(17) 0.68234(18) 0.0399(7) Uani 1 1 d D U . . .
H8GA H 0.4199 0.7546 0.6522 0.048 Uiso 1 1 calc R . . . .
H8GB H 0.4056 0.7145 0.7155 0.048 Uiso 1 1 calc R . . . .
O1H O 0.41466(11) 0.59463(13) 0.72818(12) 0.0444(6) Uani 1 1 d D U . . .
N1H N 0.47596(12) 0.55843(13) 0.64267(12) 0.0336(5) Uani 1 1 d D U . . .
N2H N 0.45149(13) 0.66324(13) 0.64815(14) 0.0368(6) Uani 1 1 d D U . . .
C1H C 0.49365(14) 0.58618(15) 0.58091(14) 0.0332(6) Uani 1 1 d D U . . .
H1H H 0.4545 0.5831 0.5521 0.040 Uiso 1 1 calc R . . . .
C2H C 0.50302(15) 0.65622(15) 0.59978(15) 0.0332(6) Uani 1 1 d D U . . .
H2H H 0.5468 0.6603 0.6213 0.040 Uiso 1 1 calc R . . . .
C3H C 0.50377(18) 0.69853(16) 0.54147(16) 0.0410(7) Uani 1 1 d D U . . .
H3HA H 0.5087 0.7444 0.5536 0.049 Uiso 1 1 calc R . . . .
H3HB H 0.4623 0.6935 0.5171 0.049 Uiso 1 1 calc R . . . .
C4H C 0.56301(19) 0.67615(17) 0.50190(16) 0.0435(8) Uani 1 1 d D U . . .
H4HA H 0.6040 0.6860 0.5255 0.052 Uiso 1 1 calc R . . . .
H4HB H 0.5640 0.7009 0.4617 0.052 Uiso 1 1 calc R . . . .
C5H C 0.5619(2) 0.60391(17) 0.48616(15) 0.0438(8) Uani 1 1 d D U . . .
H5HA H 0.6036 0.5922 0.4646 0.053 Uiso 1 1 calc R . . . .
H5HB H 0.5252 0.5952 0.4563 0.053 Uiso 1 1 calc R . . . .
C6H C 0.55342(16) 0.56119(16) 0.54571(14) 0.0358(6) Uani 1 1 d D U . . .
H6HA H 0.5468 0.5156 0.5332 0.043 Uiso 1 1 calc R . . . .
H6HB H 0.5931 0.5639 0.5730 0.043 Uiso 1 1 calc R . . . .
C7H C 0.44440(13) 0.60438(16) 0.67843(15) 0.0354(6) Uani 1 1 d D U . . .
C8H C 0.46119(15) 0.49068(16) 0.65101(18) 0.0388(7) Uani 1 1 d D U . . .
H8HA H 0.4367 0.4747 0.6135 0.047 Uiso 1 1 calc R . . . .
H8HB H 0.4327 0.4850 0.6889 0.047 Uiso 1 1 calc R . . . .
N1T N 0.23446(11) 0.60390(11) 0.76506(11) 0.0271(5) Uani 1 1 d . U . . .
C1T C 0.17503(15) 0.62342(15) 0.80419(15) 0.0351(6) Uani 1 1 d D U . . .
H1TA H 0.1872 0.6617 0.8298 0.042 Uiso 1 1 calc R . . . .
H1TB H 0.1396 0.6368 0.7746 0.042 Uiso 1 1 calc R . . . .
C2T C 0.14737(16) 0.57290(18) 0.84857(16) 0.0404(7) Uani 1 1 d D U . . .
H2TA H 0.1777 0.5673 0.8851 0.048 Uiso 1 1 calc R . . . .
H2TB H 0.1446 0.5312 0.8259 0.048 Uiso 1 1 calc R . . . .
C3T C 0.07951(18) 0.5910(2) 0.87301(18) 0.0486(9) Uani 1 1 d D U . . .
H3TA H 0.0811 0.6356 0.8899 0.058 Uiso 1 1 calc R . . . .
H3TB H 0.0480 0.5905 0.8371 0.058 Uiso 1 1 calc R . . . .
C4T C 0.0547(2) 0.5469(2) 0.9241(2) 0.0592(11) Uani 1 1 d D U . . .
H4TA H 0.0562 0.5022 0.9089 0.089 Uiso 1 1 calc GR . . . .
H4TB H 0.0092 0.5583 0.9348 0.089 Uiso 1 1 calc GR . . . .
H4TC H 0.0826 0.5512 0.9619 0.089 Uiso 1 1 calc GR . . . .
C5T C 0.21384(15) 0.55510(15) 0.71484(15) 0.0341(6) Uani 1 1 d D U . . .
H5TA H 0.1743 0.5720 0.6928 0.041 Uiso 1 1 calc R . . . .
H5TB H 0.2007 0.5148 0.7367 0.041 Uiso 1 1 calc R . . . .
C6T C 0.26548(17) 0.53826(16) 0.66469(16) 0.0388(7) Uani 1 1 d D U . . .
H6TA H 0.2844 0.5784 0.6468 0.047 Uiso 1 1 calc R . . . .
H6TB H 0.3017 0.5134 0.6846 0.047 Uiso 1 1 calc R . . . .
C7T C 0.2348(2) 0.49886(17) 0.61192(15) 0.0433(8) Uani 1 1 d D U . . .
H7TA H 0.2101 0.4623 0.6308 0.052 Uiso 1 1 calc R . . . .
H7TB H 0.2028 0.5261 0.5885 0.052 Uiso 1 1 calc R . . . .
C8T C 0.2852(2) 0.4728(2) 0.56571(19) 0.0554(10) Uani 1 1 d D U . . .
H8TA H 0.2627 0.4559 0.5280 0.083 Uiso 1 1 calc GR . . . .
H8TB H 0.3104 0.4382 0.5861 0.083 Uiso 1 1 calc GR . . . .
H8TC H 0.3153 0.5076 0.5531 0.083 Uiso 1 1 calc GR . . . .
C9T C 0.28747(16) 0.57252(16) 0.80656(15) 0.0361(6) Uani 1 1 d D U . . .
H9TA H 0.2689 0.5327 0.8253 0.043 Uiso 1 1 calc R . . . .
H9TB H 0.3247 0.5597 0.7789 0.043 Uiso 1 1 calc R . . . .
C10T C 0.31419(18) 0.6141(2) 0.85995(18) 0.0461(8) Uani 1 1 d D U . . .
H10A H 0.3326 0.6545 0.8423 0.055 Uiso 0.563(12) 1 calc R . P A 1
H10B H 0.2781 0.6254 0.8896 0.055 Uiso 0.563(12) 1 calc R . P A 1
H10C H 0.2772 0.6379 0.8798 0.055 Uiso 0.437(12) 1 calc R . P A 2
H10D H 0.3451 0.6462 0.8419 0.055 Uiso 0.437(12) 1 calc R . P A 2
C11T C 0.3662(5) 0.5784(7) 0.8942(5) 0.054(3) Uani 0.563(12) 1 d D U P A 1
H11A H 0.4008 0.5659 0.8634 0.064 Uiso 0.563(12) 1 calc R . P A 1
H11B H 0.3469 0.5383 0.9117 0.064 Uiso 0.563(12) 1 calc R . P A 1
C12T C 0.3974(4) 0.6146(5) 0.9469(3) 0.062(2) Uani 0.563(12) 1 d D U P A 1
H12A H 0.4199 0.6527 0.9298 0.093 Uiso 0.563(12) 1 calc GR . P A 1
H12B H 0.4295 0.5869 0.9685 0.093 Uiso 0.563(12) 1 calc GR . P A 1
H12C H 0.3635 0.6282 0.9772 0.093 Uiso 0.563(12) 1 calc GR . P A 1
C13T C 0.26350(15) 0.66420(15) 0.73456(15) 0.0353(6) Uani 1 1 d D U . . .
H13A H 0.2751 0.6950 0.7687 0.042 Uiso 1 1 calc R . . . .
H13B H 0.3049 0.6521 0.7127 0.042 Uiso 1 1 calc R . . . .
C14T C 0.21946(18) 0.69806(16) 0.68757(17) 0.0408(7) Uani 1 1 d D U . . .
H14A H 0.2029 0.6663 0.6563 0.049 Uiso 1 1 calc R . . . .
H14B H 0.1809 0.7161 0.7104 0.049 Uiso 1 1 calc R . . . .
C15T C 0.2539(2) 0.75096(19) 0.65323(19) 0.0490(8) Uani 1 1 d D U . . .
H15A H 0.2887 0.7317 0.6262 0.059 Uiso 1 1 calc R . . . .
H15B H 0.2760 0.7788 0.6850 0.059 Uiso 1 1 calc R . . . .
C16T C 0.2111(2) 0.79261(19) 0.6122(2) 0.0529(9) Uani 1 1 d D U . . .
H16A H 0.1747 0.8099 0.6376 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.1933 0.7669 0.5771 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.2373 0.8283 0.5950 0.079 Uiso 1 1 calc GR . . . .
C1TB C 0.3509(7) 0.5741(7) 0.9125(7) 0.053(4) Uani 0.437(12) 1 d D U P A 2
H1TC H 0.3629 0.6040 0.9473 0.064 Uiso 0.437(12) 1 calc R . P A 2
H1TD H 0.3192 0.5425 0.9302 0.064 Uiso 0.437(12) 1 calc R . P A 2
C2TB C 0.4118(5) 0.5381(6) 0.8935(8) 0.077(4) Uani 0.437(12) 1 d D U P A 2
H2TC H 0.4023 0.5112 0.8563 0.115 Uiso 0.437(12) 1 calc GR . P A 2
H2TD H 0.4262 0.5107 0.9288 0.115 Uiso 0.437(12) 1 calc GR . P A 2
H2TE H 0.4468 0.5689 0.8830 0.115 Uiso 0.437(12) 1 calc GR . P A 2
S1M S 0.7494(5) 0.5814(5) 0.6239(5) 0.073(2) Uani 0.124(3) 1 d D U P B 3
F1M F 0.7560(12) 0.6946(7) 0.6793(11) 0.062(4) Uani 0.124(3) 1 d D U P B 3
F2M F 0.7357(11) 0.6146(10) 0.7422(6) 0.061(4) Uani 0.124(3) 1 d D U P B 3
F3M F 0.6574(7) 0.6474(9) 0.6788(9) 0.055(3) Uani 0.124(3) 1 d D U P B 3
O1M O 0.8143(11) 0.5658(17) 0.6401(15) 0.050(4) Uani 0.124(3) 1 d D U P B 3
O2M O 0.7027(16) 0.5304(10) 0.6331(14) 0.044(4) Uani 0.124(3) 1 d D U P B 3
O3M O 0.7401(12) 0.6139(11) 0.5659(7) 0.056(4) Uani 0.124(3) 1 d D U P B 3
C1M C 0.7241(8) 0.6403(8) 0.6829(7) 0.044(3) Uani 0.124(3) 1 d D U P B 3
S1N S 0.75063(5) 0.57523(4) 0.67163(5) 0.0402(3) Uani 0.876(3) 1 d D U P B 1
F1N F 0.76234(15) 0.70018(12) 0.65565(15) 0.0486(7) Uani 0.876(3) 1 d D U P B 1
F2N F 0.73059(14) 0.64863(15) 0.57218(12) 0.0522(6) Uani 0.876(3) 1 d D U P B 1
F3N F 0.66203(12) 0.66407(15) 0.64907(17) 0.0556(7) Uani 0.876(3) 1 d D U P B 1
O1N O 0.81870(18) 0.5698(2) 0.6534(2) 0.0503(10) Uani 0.876(3) 1 d D U P B 1
O2N O 0.7097(3) 0.52845(18) 0.6449(2) 0.0544(13) Uani 0.876(3) 1 d D U P B 1
O3N O 0.7425(2) 0.5850(2) 0.73797(15) 0.0587(9) Uani 0.876(3) 1 d D U P B 1
C1N C 0.72372(12) 0.64965(13) 0.63640(13) 0.0191(5) Uani 0.876(3) 1 d D U P B 1
O1S O 0.3106(2) 0.3219(3) 0.4633(2) 0.1030(16) Uani 1 1 d D U . . .
H1S H 0.3498 0.3146 0.4741 0.154 Uiso 1 1 calc GR . . . .
C1S C 0.2683(3) 0.3015(3) 0.5110(3) 0.0781(14) Uani 1 1 d D U . . .
H1SA H 0.2225 0.3076 0.4973 0.117 Uiso 1 1 calc GR . . . .
H1SB H 0.2764 0.3267 0.5497 0.117 Uiso 1 1 calc GR . . . .
H1SC H 0.2760 0.2557 0.5198 0.117 Uiso 1 1 calc GR . . . .
O2SB O 0.5194(6) 0.1998(6) 0.5225(5) 0.061(3) Uani 0.262(6) 1 d D U P C 2
H2SG H 0.4923 0.1726 0.5087 0.092 Uiso 0.262(6) 1 calc GR . P C 2
C2SB C 0.5691(10) 0.2092(10) 0.4775(9) 0.075(4) Uani 0.262(6) 1 d D U P C 2
H2SD H 0.5694 0.1729 0.4476 0.112 Uiso 0.262(6) 1 calc GR . P C 2
H2SE H 0.6119 0.2118 0.4991 0.112 Uiso 0.262(6) 1 calc GR . P C 2
H2SF H 0.5609 0.2494 0.4543 0.112 Uiso 0.262(6) 1 calc GR . P C 2
O2S O 0.4408(2) 0.2979(2) 0.4991(2) 0.0625(12) Uani 0.738(6) 1 d D U P C 1
H2S H 0.4543 0.3175 0.5315 0.094 Uiso 0.738(6) 1 calc GR . P C 1
C2S C 0.4922(4) 0.2570(4) 0.4752(4) 0.0800(19) Uani 0.738(6) 1 d D U P C 1
H2SA H 0.4831 0.2460 0.4308 0.120 Uiso 0.738(6) 1 calc GR . P C 1
H2SB H 0.4941 0.2174 0.5007 0.120 Uiso 0.738(6) 1 calc GR . P C 1
H2SC H 0.5345 0.2796 0.4780 0.120 Uiso 0.738(6) 1 calc GR . P C 1


_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
O1A C7A 1.231(4) . ?
N2A C2A 1.471(4) . ?
N2A C7A 1.375(4) . ?
N2A C8A 1.440(4) . ?
N1A C1A 1.463(4) . ?
N1A C7A 1.366(4) . ?
N1A C8H 1.448(4) . ?
C2A H2A 1.0000 . ?
C2A C1A 1.517(4) . ?
C2A C3A 1.509(4) . ?
C1A H1A 1.0000 . ?
C1A C6A 1.509(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C5A 1.542(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C4A 1.527(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.537(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A N2B 1.453(4) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA N2E 1.448(4) . ?
C0AA N2F 1.449(4) . ?
O1E C7E 1.218(4) . ?
N1E C1E 1.452(3) . ?
N1E C7E 1.381(4) . ?
N1E C8D 1.443(4) . ?
N2E C2E 1.464(4) . ?
N2E C7E 1.384(4) . ?
C1E H1E 1.0000 . ?
C1E C2E 1.521(4) . ?
C1E C6E 1.520(4) . ?
C2E H2E 1.0000 . ?
C2E C3E 1.509(4) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.541(6) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.535(5) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C6E 1.537(4) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
O1B C7B 1.230(4) . ?
N1B C1B 1.459(4) . ?
N1B C7B 1.380(4) . ?
N1B C8B 1.442(4) . ?
N2B C2B 1.461(4) . ?
N2B C7B 1.384(4) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.512(4) . ?
C1B C6B 1.513(4) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.522(4) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.540(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.534(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.537(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B N1C 1.450(4) . ?
O1C C7C 1.225(5) . ?
N1C C1C 1.451(4) . ?
N1C C7C 1.384(4) . ?
N2C C2C 1.471(4) . ?
N2C C7C 1.378(4) . ?
N2C C8C 1.452(4) . ?
C1C H1C 1.0000 . ?
C1C C2C 1.519(4) . ?
C1C C6C 1.511(5) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.510(5) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.535(6) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.539(5) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.546(5) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C N2D 1.450(4) . ?
O1D C7D 1.226(4) . ?
N1D C1D 1.466(3) . ?
N1D C7D 1.368(4) . ?
N1D C8D 1.438(4) . ?
N2D C2D 1.470(4) . ?
N2D C7D 1.384(4) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.519(4) . ?
C1D C6D 1.513(4) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.514(4) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.534(5) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.526(5) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.536(4) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
O1F C7F 1.222(4) . ?
N1F C1F 1.452(4) . ?
N1F C7F 1.383(4) . ?
N1F C8F 1.448(4) . ?
N2F C2F 1.469(4) . ?
N2F C7F 1.382(4) . ?
C1F H1F 1.0000 . ?
C1F C2F 1.516(5) . ?
C1F C6F 1.513(4) . ?
C2F H2F 1.0000 . ?
C2F C3F 1.515(5) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.534(6) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C4F C5F 1.532(7) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C6F 1.545(6) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C8F N1G 1.451(5) . ?
O1G C7G 1.224(4) . ?
N1G C1G 1.455(5) . ?
N1G C7G 1.386(4) . ?
N2G C2G 1.462(4) . ?
N2G C7G 1.377(5) . ?
N2G C8G 1.449(4) . ?
C1G H1G 1.0000 . ?
C1G C2G 1.511(5) . ?
C1G C6G 1.519(4) . ?
C2G H2G 1.0000 . ?
C2G C3G 1.512(5) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3G C4G 1.531(5) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C4G C5G 1.546(6) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C6G 1.535(5) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
C8G N2H 1.455(4) . ?
O1H C7H 1.224(4) . ?
N1H C1H 1.465(4) . ?
N1H C7H 1.372(4) . ?
N1H C8H 1.447(4) . ?
N2H C2H 1.465(4) . ?
N2H C7H 1.384(4) . ?
C1H H1H 1.0000 . ?
C1H C2H 1.517(4) . ?
C1H C6H 1.511(4) . ?
C2H H2H 1.0000 . ?
C2H C3H 1.508(4) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3H C4H 1.533(5) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C4H C5H 1.534(5) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C5H C6H 1.543(4) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
N1T C1T 1.514(4) . ?
N1T C5T 1.521(4) . ?
N1T C9T 1.530(4) . ?
N1T C13T 1.523(4) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.511(5) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.516(5) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.498(6) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.526(4) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.512(5) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.510(5) . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.515(5) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C10T H10C 0.9900 . ?
C10T H10D 0.9900 . ?
C10T C11T 1.476(10) . ?
C10T C1TB 1.569(15) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C11T C12T 1.480(13) . ?
C12T H12A 0.9800 . ?
C12T H12B 0.9800 . ?
C12T H12C 0.9800 . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C13T C14T 1.505(4) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C14T C15T 1.487(5) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C15T C16T 1.498(5) . ?
C16T H16A 0.9800 . ?
C16T H16B 0.9800 . ?
C16T H16C 0.9800 . ?
C1TB H1TC 0.9900 . ?
C1TB H1TD 0.9900 . ?
C1TB C2TB 1.496(15) . ?
C2TB H2TC 0.9800 . ?
C2TB H2TD 0.9800 . ?
C2TB H2TE 0.9800 . ?
S1M O1M 1.397(16) . ?
S1M O2M 1.432(17) . ?
S1M O3M 1.406(15) . ?
S1M C1M 1.815(12) . ?
F1M C1M 1.301(16) . ?
F2M C1M 1.376(16) . ?
F3M C1M 1.363(16) . ?
S1N O1N 1.437(4) . ?
S1N O2N 1.395(4) . ?
S1N O3N 1.419(4) . ?
S1N C1N 1.796(3) . ?
F1N C1N 1.369(4) . ?
F2N C1N 1.358(4) . ?
F3N C1N 1.313(4) . ?
O1S H1S 0.8400 . ?
O1S C1S 1.386(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2SB H2SG 0.8400 . ?
O2SB C2SB 1.394(12) . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C2S 1.434(8) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
C7A N2A C2A 107.9(2) . . ?
C7A N2A C8A 122.1(3) . . ?
C8A N2A C2A 123.6(2) . . ?
C7A N1A C1A 108.7(2) . . ?
C7A N1A C8H 121.6(3) . . ?
C8H N1A C1A 122.4(3) . . ?
N2A C2A H2A 108.3 . . ?
N2A C2A C1A 100.5(2) . . ?
N2A C2A C3A 120.3(3) . . ?
C1A C2A H2A 108.3 . . ?
C3A C2A H2A 108.3 . . ?
C3A C2A C1A 110.5(2) . . ?
N1A C1A C2A 100.1(2) . . ?
N1A C1A H1A 108.4 . . ?
N1A C1A C6A 120.2(3) . . ?
C2A C1A H1A 108.4 . . ?
C6A C1A C2A 110.8(2) . . ?
C6A C1A H1A 108.4 . . ?
C1A C6A H6AA 110.5 . . ?
C1A C6A H6AB 110.5 . . ?
C1A C6A C5A 106.1(3) . . ?
H6AA C6A H6AB 108.7 . . ?
C5A C6A H6AA 110.5 . . ?
C5A C6A H6AB 110.5 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C4A C5A C6A 113.1(3) . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C5A C4A H4AA 108.9 . . ?
C5A C4A H4AB 108.9 . . ?
C5A C4A C3A 113.4(3) . . ?
H4AA C4A H4AB 107.7 . . ?
C3A C4A H4AA 108.9 . . ?
C3A C4A H4AB 108.9 . . ?
C2A C3A C4A 105.4(3) . . ?
C2A C3A H3AA 110.7 . . ?
C2A C3A H3AB 110.7 . . ?
C4A C3A H3AA 110.7 . . ?
C4A C3A H3AB 110.7 . . ?
H3AA C3A H3AB 108.8 . . ?
O1A C7A N2A 126.0(3) . . ?
O1A C7A N1A 125.3(3) . . ?
N1A C7A N2A 108.8(3) . . ?
N2A C8A H8AA 108.5 . . ?
N2A C8A H8AB 108.5 . . ?
N2A C8A N2B 115.2(2) . . ?
H8AA C8A H8AB 107.5 . . ?
N2B C8A H8AA 108.5 . . ?
N2B C8A H8AB 108.5 . . ?
H0AA C0AA H0AB 107.4 . . ?
N2E C0AA H0AA 108.2 . . ?
N2E C0AA H0AB 108.2 . . ?
N2E C0AA N2F 116.2(2) . . ?
N2F C0AA H0AA 108.2 . . ?
N2F C0AA H0AB 108.2 . . ?
C7E N1E C1E 108.9(2) . . ?
C7E N1E C8D 120.5(2) . . ?
C8D N1E C1E 121.3(2) . . ?
C0AA N2E C2E 124.5(2) . . ?
C7E N2E C0AA 120.0(3) . . ?
C7E N2E C2E 108.8(2) . . ?
N1E C1E H1E 108.4 . . ?
N1E C1E C2E 100.9(2) . . ?
N1E C1E C6E 119.6(3) . . ?
C2E C1E H1E 108.4 . . ?
C6E C1E H1E 108.4 . . ?
C6E C1E C2E 110.5(3) . . ?
N2E C2E C1E 100.2(2) . . ?
N2E C2E H2E 108.3 . . ?
N2E C2E C3E 121.1(3) . . ?
C1E C2E H2E 108.3 . . ?
C3E C2E C1E 109.9(3) . . ?
C3E C2E H2E 108.3 . . ?
C2E C3E H3EA 110.6 . . ?
C2E C3E H3EB 110.6 . . ?
C2E C3E C4E 105.8(3) . . ?
H3EA C3E H3EB 108.7 . . ?
C4E C3E H3EA 110.6 . . ?
C4E C3E H3EB 110.6 . . ?
C3E C4E H4EA 108.8 . . ?
C3E C4E H4EB 108.8 . . ?
H4EA C4E H4EB 107.7 . . ?
C5E C4E C3E 113.6(3) . . ?
C5E C4E H4EA 108.8 . . ?
C5E C4E H4EB 108.8 . . ?
C4E C5E H5EA 109.0 . . ?
C4E C5E H5EB 109.0 . . ?
C4E C5E C6E 113.1(3) . . ?
H5EA C5E H5EB 107.8 . . ?
C6E C5E H5EA 109.0 . . ?
C6E C5E H5EB 109.0 . . ?
C1E C6E C5E 106.6(3) . . ?
C1E C6E H6EA 110.4 . . ?
C1E C6E H6EB 110.4 . . ?
C5E C6E H6EA 110.4 . . ?
C5E C6E H6EB 110.4 . . ?
H6EA C6E H6EB 108.6 . . ?
O1E C7E N1E 126.3(3) . . ?
O1E C7E N2E 126.0(3) . . ?
N1E C7E N2E 107.7(2) . . ?
C7B N1B C1B 108.7(2) . . ?
C7B N1B C8B 121.2(3) . . ?
C8B N1B C1B 121.5(3) . . ?
C8A N2B C2B 124.5(3) . . ?
C7B N2B C8A 120.8(3) . . ?
C7B N2B C2B 108.3(2) . . ?
N1B C1B H1B 108.3 . . ?
N1B C1B C2B 100.4(2) . . ?
N1B C1B C6B 120.0(3) . . ?
C2B C1B H1B 108.3 . . ?
C2B C1B C6B 110.8(3) . . ?
C6B C1B H1B 108.3 . . ?
N2B C2B C1B 100.8(2) . . ?
N2B C2B H2B 108.4 . . ?
N2B C2B C3B 120.2(3) . . ?
C1B C2B H2B 108.4 . . ?
C1B C2B C3B 110.2(3) . . ?
C3B C2B H2B 108.4 . . ?
C2B C3B H3BA 110.6 . . ?
C2B C3B H3BB 110.6 . . ?
C2B C3B C4B 105.9(3) . . ?
H3BA C3B H3BB 108.7 . . ?
C4B C3B H3BA 110.6 . . ?
C4B C3B H3BB 110.6 . . ?
C3B C4B H4BA 108.8 . . ?
C3B C4B H4BB 108.8 . . ?
H4BA C4B H4BB 107.7 . . ?
C5B C4B C3B 113.9(3) . . ?
C5B C4B H4BA 108.8 . . ?
C5B C4B H4BB 108.8 . . ?
C4B C5B H5BA 109.1 . . ?
C4B C5B H5BB 109.1 . . ?
C4B C5B C6B 112.4(3) . . ?
H5BA C5B H5BB 107.8 . . ?
C6B C5B H5BA 109.1 . . ?
C6B C5B H5BB 109.1 . . ?
C1B C6B C5B 106.3(3) . . ?
C1B C6B H6BA 110.5 . . ?
C1B C6B H6BB 110.5 . . ?
C5B C6B H6BA 110.5 . . ?
C5B C6B H6BB 110.5 . . ?
H6BA C6B H6BB 108.7 . . ?
O1B C7B N1B 126.2(3) . . ?
O1B C7B N2B 126.0(3) . . ?
N1B C7B N2B 107.8(2) . . ?
N1B C8B H8BA 109.4 . . ?
N1B C8B H8BB 109.4 . . ?
N1B C8B N1C 111.3(3) . . ?
H8BA C8B H8BB 108.0 . . ?
N1C C8B H8BA 109.4 . . ?
N1C C8B H8BB 109.4 . . ?
C8B N1C C1C 122.2(3) . . ?
C7C N1C C8B 121.2(3) . . ?
C7C N1C C1C 109.3(3) . . ?
C7C N2C C2C 108.7(3) . . ?
C7C N2C C8C 120.2(3) . . ?
C8C N2C C2C 124.3(3) . . ?
N1C C1C H1C 108.2 . . ?
N1C C1C C2C 100.8(3) . . ?
N1C C1C C6C 120.3(3) . . ?
C2C C1C H1C 108.2 . . ?
C6C C1C H1C 108.2 . . ?
C6C C1C C2C 110.6(3) . . ?
N2C C2C C1C 100.2(3) . . ?
N2C C2C H2C 108.3 . . ?
N2C C2C C3C 120.9(3) . . ?
C1C C2C H2C 108.3 . . ?
C3C C2C C1C 110.1(3) . . ?
C3C C2C H2C 108.3 . . ?
C2C C3C H3CA 110.4 . . ?
C2C C3C H3CB 110.4 . . ?
C2C C3C C4C 106.5(3) . . ?
H3CA C3C H3CB 108.6 . . ?
C4C C3C H3CA 110.4 . . ?
C4C C3C H3CB 110.4 . . ?
C3C C4C H4CA 108.9 . . ?
C3C C4C H4CB 108.9 . . ?
C3C C4C C5C 113.2(3) . . ?
H4CA C4C H4CB 107.7 . . ?
C5C C4C H4CA 108.9 . . ?
C5C C4C H4CB 108.9 . . ?
C4C C5C H5CA 109.0 . . ?
C4C C5C H5CB 109.0 . . ?
C4C C5C C6C 112.9(3) . . ?
H5CA C5C H5CB 107.8 . . ?
C6C C5C H5CA 109.0 . . ?
C6C C5C H5CB 109.0 . . ?
C1C C6C C5C 106.6(3) . . ?
C1C C6C H6CA 110.4 . . ?
C1C C6C H6CB 110.4 . . ?
C5C C6C H6CA 110.4 . . ?
C5C C6C H6CB 110.4 . . ?
H6CA C6C H6CB 108.6 . . ?
O1C C7C N1C 126.0(3) . . ?
O1C C7C N2C 126.4(3) . . ?
N2C C7C N1C 107.5(3) . . ?
N2C C8C H8CA 108.3 . . ?
N2C C8C H8CB 108.3 . . ?
H8CA C8C H8CB 107.4 . . ?
N2D C8C N2C 116.0(3) . . ?
N2D C8C H8CA 108.3 . . ?
N2D C8C H8CB 108.3 . . ?
C7D N1D C1D 108.7(2) . . ?
C7D N1D C8D 120.9(2) . . ?
C8D N1D C1D 122.2(2) . . ?
C8C N2D C2D 124.1(3) . . ?
C7D N2D C8C 120.3(3) . . ?
C7D N2D C2D 108.0(2) . . ?
N1D C1D H1D 108.9 . . ?
N1D C1D C2D 100.5(2) . . ?
N1D C1D C6D 118.7(2) . . ?
C2D C1D H1D 108.9 . . ?
C6D C1D H1D 108.9 . . ?
C6D C1D C2D 110.5(2) . . ?
N2D C2D C1D 100.1(2) . . ?
N2D C2D H2D 108.2 . . ?
N2D C2D C3D 121.6(3) . . ?
C1D C2D H2D 108.2 . . ?
C3D C2D C1D 109.7(3) . . ?
C3D C2D H2D 108.2 . . ?
C2D C3D H3DA 110.7 . . ?
C2D C3D H3DB 110.7 . . ?
C2D C3D C4D 105.2(3) . . ?
H3DA C3D H3DB 108.8 . . ?
C4D C3D H3DA 110.7 . . ?
C4D C3D H3DB 110.7 . . ?
C3D C4D H4DA 108.8 . . ?
C3D C4D H4DB 108.8 . . ?
H4DA C4D H4DB 107.7 . . ?
C5D C4D C3D 113.7(3) . . ?
C5D C4D H4DA 108.8 . . ?
C5D C4D H4DB 108.8 . . ?
C4D C5D H5DA 109.0 . . ?
C4D C5D H5DB 109.0 . . ?
C4D C5D C6D 112.9(3) . . ?
H5DA C5D H5DB 107.8 . . ?
C6D C5D H5DA 109.0 . . ?
C6D C5D H5DB 109.0 . . ?
C1D C6D C5D 107.0(3) . . ?
C1D C6D H6DA 110.3 . . ?
C1D C6D H6DB 110.3 . . ?
C5D C6D H6DA 110.3 . . ?
C5D C6D H6DB 110.3 . . ?
H6DA C6D H6DB 108.6 . . ?
O1D C7D N1D 125.6(3) . . ?
O1D C7D N2D 126.0(3) . . ?
N1D C7D N2D 108.4(3) . . ?
N1E C8D H8DA 109.3 . . ?
N1E C8D H8DB 109.3 . . ?
N1D C8D N1E 111.5(2) . . ?
N1D C8D H8DA 109.3 . . ?
N1D C8D H8DB 109.3 . . ?
H8DA C8D H8DB 108.0 . . ?
C7F N1F C1F 108.2(3) . . ?
C7F N1F C8F 120.3(3) . . ?
C8F N1F C1F 121.9(3) . . ?
C0AA N2F C2F 123.5(3) . . ?
C7F N2F C0AA 120.4(3) . . ?
C7F N2F C2F 108.5(2) . . ?
N1F C1F H1F 107.8 . . ?
N1F C1F C2F 101.3(2) . . ?
N1F C1F C6F 120.4(3) . . ?
C2F C1F H1F 107.8 . . ?
C6F C1F H1F 107.8 . . ?
C6F C1F C2F 111.1(3) . . ?
N2F C2F C1F 99.9(2) . . ?
N2F C2F H2F 108.7 . . ?
N2F C2F C3F 119.7(3) . . ?
C1F C2F H2F 108.7 . . ?
C3F C2F C1F 110.5(3) . . ?
C3F C2F H2F 108.7 . . ?
C2F C3F H3FA 110.5 . . ?
C2F C3F H3FB 110.5 . . ?
C2F C3F C4F 106.2(3) . . ?
H3FA C3F H3FB 108.7 . . ?
C4F C3F H3FA 110.5 . . ?
C4F C3F H3FB 110.5 . . ?
C3F C4F H4FA 108.9 . . ?
C3F C4F H4FB 108.9 . . ?
H4FA C4F H4FB 107.7 . . ?
C5F C4F C3F 113.3(4) . . ?
C5F C4F H4FA 108.9 . . ?
C5F C4F H4FB 108.9 . . ?
C4F C5F H5FA 109.0 . . ?
C4F C5F H5FB 109.0 . . ?
C4F C5F C6F 113.0(3) . . ?
H5FA C5F H5FB 107.8 . . ?
C6F C5F H5FA 109.0 . . ?
C6F C5F H5FB 109.0 . . ?
C1F C6F C5F 105.3(3) . . ?
C1F C6F H6FA 110.7 . . ?
C1F C6F H6FB 110.7 . . ?
C5F C6F H6FA 110.7 . . ?
C5F C6F H6FB 110.7 . . ?
H6FA C6F H6FB 108.8 . . ?
O1F C7F N1F 126.0(3) . . ?
O1F C7F N2F 126.0(3) . . ?
N2F C7F N1F 108.0(3) . . ?
N1F C8F H8FA 109.1 . . ?
N1F C8F H8FB 109.1 . . ?
N1F C8F N1G 112.6(3) . . ?
H8FA C8F H8FB 107.8 . . ?
N1G C8F H8FA 109.1 . . ?
N1G C8F H8FB 109.1 . . ?
C8F N1G C1G 121.4(3) . . ?
C7G N1G C8F 118.6(3) . . ?
C7G N1G C1G 108.5(3) . . ?
C7G N2G C2G 109.5(3) . . ?
C7G N2G C8G 120.1(3) . . ?
C8G N2G C2G 125.1(3) . . ?
N1G C1G H1G 108.0 . . ?
N1G C1G C2G 101.4(3) . . ?
N1G C1G C6G 120.3(3) . . ?
C2G C1G H1G 108.0 . . ?
C2G C1G C6G 110.6(3) . . ?
C6G C1G H1G 108.0 . . ?
N2G C2G C1G 100.5(3) . . ?
N2G C2G H2G 108.4 . . ?
N2G C2G C3G 120.6(3) . . ?
C1G C2G H2G 108.4 . . ?
C1G C2G C3G 109.9(3) . . ?
C3G C2G H2G 108.4 . . ?
C2G C3G H3GA 110.5 . . ?
C2G C3G H3GB 110.5 . . ?
C2G C3G C4G 106.1(3) . . ?
H3GA C3G H3GB 108.7 . . ?
C4G C3G H3GA 110.5 . . ?
C4G C3G H3GB 110.5 . . ?
C3G C4G H4GA 108.9 . . ?
C3G C4G H4GB 108.9 . . ?
C3G C4G C5G 113.4(4) . . ?
H4GA C4G H4GB 107.7 . . ?
C5G C4G H4GA 108.9 . . ?
C5G C4G H4GB 108.9 . . ?
C4G C5G H5GA 108.9 . . ?
C4G C5G H5GB 108.9 . . ?
H5GA C5G H5GB 107.8 . . ?
C6G C5G C4G 113.2(3) . . ?
C6G C5G H5GA 108.9 . . ?
C6G C5G H5GB 108.9 . . ?
C1G C6G C5G 106.3(3) . . ?
C1G C6G H6GA 110.5 . . ?
C1G C6G H6GB 110.5 . . ?
C5G C6G H6GA 110.5 . . ?
C5G C6G H6GB 110.5 . . ?
H6GA C6G H6GB 108.7 . . ?
O1G C7G N1G 126.1(3) . . ?
O1G C7G N2G 126.4(3) . . ?
N2G C7G N1G 107.5(3) . . ?
N2G C8G H8GA 108.4 . . ?
N2G C8G H8GB 108.4 . . ?
N2G C8G N2H 115.7(3) . . ?
H8GA C8G H8GB 107.4 . . ?
N2H C8G H8GA 108.4 . . ?
N2H C8G H8GB 108.4 . . ?
C7H N1H C1H 109.1(2) . . ?
C7H N1H C8H 120.7(3) . . ?
C8H N1H C1H 122.6(3) . . ?
C8G N2H C2H 123.4(3) . . ?
C7H N2H C8G 120.4(3) . . ?
C7H N2H C2H 107.8(2) . . ?
N1H C1H H1H 108.5 . . ?
N1H C1H C2H 100.1(2) . . ?
N1H C1H C6H 119.7(2) . . ?
C2H C1H H1H 108.5 . . ?
C6H C1H H1H 108.5 . . ?
C6H C1H C2H 110.8(3) . . ?
N2H C2H C1H 100.8(2) . . ?
N2H C2H H2H 108.1 . . ?
N2H C2H C3H 120.9(3) . . ?
C1H C2H H2H 108.1 . . ?
C3H C2H C1H 110.2(3) . . ?
C3H C2H H2H 108.1 . . ?
C2H C3H H3HA 110.6 . . ?
C2H C3H H3HB 110.6 . . ?
C2H C3H C4H 105.9(2) . . ?
H3HA C3H H3HB 108.7 . . ?
C4H C3H H3HA 110.6 . . ?
C4H C3H H3HB 110.6 . . ?
C3H C4H H4HA 108.8 . . ?
C3H C4H H4HB 108.8 . . ?
C3H C4H C5H 113.7(3) . . ?
H4HA C4H H4HB 107.7 . . ?
C5H C4H H4HA 108.8 . . ?
C5H C4H H4HB 108.8 . . ?
C4H C5H H5HA 109.0 . . ?
C4H C5H H5HB 109.0 . . ?
C4H C5H C6H 112.8(3) . . ?
H5HA C5H H5HB 107.8 . . ?
C6H C5H H5HA 109.0 . . ?
C6H C5H H5HB 109.0 . . ?
C1H C6H C5H 106.9(2) . . ?
C1H C6H H6HA 110.4 . . ?
C1H C6H H6HB 110.4 . . ?
C5H C6H H6HA 110.4 . . ?
C5H C6H H6HB 110.4 . . ?
H6HA C6H H6HB 108.6 . . ?
O1H C7H N1H 125.7(3) . . ?
O1H C7H N2H 126.1(3) . . ?
N1H C7H N2H 108.2(3) . . ?
N1A C8H H8HA 109.4 . . ?
N1A C8H H8HB 109.4 . . ?
N1H C8H N1A 111.0(2) . . ?
N1H C8H H8HA 109.4 . . ?
N1H C8H H8HB 109.4 . . ?
H8HA C8H H8HB 108.0 . . ?
C1T N1T C5T 109.7(2) . . ?
C1T N1T C9T 111.3(2) . . ?
C1T N1T C13T 108.5(2) . . ?
C5T N1T C9T 107.8(2) . . ?
C5T N1T C13T 111.1(2) . . ?
C13T N1T C9T 108.5(2) . . ?
N1T C1T H1TA 108.2 . . ?
N1T C1T H1TB 108.2 . . ?
H1TA C1T H1TB 107.3 . . ?
C2T C1T N1T 116.5(3) . . ?
C2T C1T H1TA 108.2 . . ?
C2T C1T H1TB 108.2 . . ?
C1T C2T H2TA 109.2 . . ?
C1T C2T H2TB 109.2 . . ?
C1T C2T C3T 112.0(3) . . ?
H2TA C2T H2TB 107.9 . . ?
C3T C2T H2TA 109.2 . . ?
C3T C2T H2TB 109.2 . . ?
C2T C3T H3TA 108.9 . . ?
C2T C3T H3TB 108.9 . . ?
H3TA C3T H3TB 107.7 . . ?
C4T C3T C2T 113.3(4) . . ?
C4T C3T H3TA 108.9 . . ?
C4T C3T H3TB 108.9 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
N1T C5T H5TA 108.2 . . ?
N1T C5T H5TB 108.2 . . ?
N1T C5T C6T 116.3(2) . . ?
H5TA C5T H5TB 107.4 . . ?
C6T C5T H5TA 108.2 . . ?
C6T C5T H5TB 108.2 . . ?
C5T C6T H6TA 109.6 . . ?
C5T C6T H6TB 109.6 . . ?
H6TA C6T H6TB 108.1 . . ?
C7T C6T C5T 110.4(3) . . ?
C7T C6T H6TA 109.6 . . ?
C7T C6T H6TB 109.6 . . ?
C6T C7T H7TA 109.0 . . ?
C6T C7T H7TB 109.0 . . ?
H7TA C7T H7TB 107.8 . . ?
C8T C7T C6T 112.7(3) . . ?
C8T C7T H7TA 109.0 . . ?
C8T C7T H7TB 109.0 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
N1T C9T H9TA 108.4 . . ?
N1T C9T H9TB 108.4 . . ?
H9TA C9T H9TB 107.4 . . ?
C10T C9T N1T 115.6(3) . . ?
C10T C9T H9TA 108.4 . . ?
C10T C9T H9TB 108.4 . . ?
C9T C10T H10A 109.8 . . ?
C9T C10T H10B 109.8 . . ?
C9T C10T H10C 109.0 . . ?
C9T C10T H10D 109.0 . . ?
C9T C10T C1TB 113.0(6) . . ?
H10A C10T H10B 108.2 . . ?
H10C C10T H10D 107.8 . . ?
C11T C10T C9T 109.4(6) . . ?
C11T C10T H10A 109.8 . . ?
C11T C10T H10B 109.8 . . ?
C1TB C10T H10C 109.0 . . ?
C1TB C10T H10D 109.0 . . ?
C10T C11T H11A 108.6 . . ?
C10T C11T H11B 108.6 . . ?
C10T C11T C12T 114.6(10) . . ?
H11A C11T H11B 107.6 . . ?
C12T C11T H11A 108.6 . . ?
C12T C11T H11B 108.6 . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12B 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
N1T C13T H13A 108.4 . . ?
N1T C13T H13B 108.4 . . ?
H13A C13T H13B 107.5 . . ?
C14T C13T N1T 115.5(3) . . ?
C14T C13T H13A 108.4 . . ?
C14T C13T H13B 108.4 . . ?
C13T C14T H14A 109.1 . . ?
C13T C14T H14B 109.1 . . ?
H14A C14T H14B 107.8 . . ?
C15T C14T C13T 112.6(3) . . ?
C15T C14T H14A 109.1 . . ?
C15T C14T H14B 109.1 . . ?
C14T C15T H15A 108.4 . . ?
C14T C15T H15B 108.4 . . ?
C14T C15T C16T 115.7(3) . . ?
H15A C15T H15B 107.4 . . ?
C16T C15T H15A 108.4 . . ?
C16T C15T H15B 108.4 . . ?
C15T C16T H16A 109.5 . . ?
C15T C16T H16B 109.5 . . ?
C15T C16T H16C 109.5 . . ?
H16A C16T H16B 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?
C10T C1TB H1TC 107.8 . . ?
C10T C1TB H1TD 107.8 . . ?
H1TC C1TB H1TD 107.2 . . ?
C2TB C1TB C10T 117.9(12) . . ?
C2TB C1TB H1TC 107.8 . . ?
C2TB C1TB H1TD 107.8 . . ?
C1TB C2TB H2TC 109.5 . . ?
C1TB C2TB H2TD 109.5 . . ?
C1TB C2TB H2TE 109.5 . . ?
H2TC C2TB H2TD 109.5 . . ?
H2TC C2TB H2TE 109.5 . . ?
H2TD C2TB H2TE 109.5 . . ?
O1M S1M O2M 114.8(15) . . ?
O1M S1M O3M 116.6(15) . . ?
O1M S1M C1M 104.8(10) . . ?
O2M S1M C1M 102.5(10) . . ?
O3M S1M O2M 112.5(14) . . ?
O3M S1M C1M 103.4(9) . . ?
F1M C1M S1M 113.7(11) . . ?
F1M C1M F2M 107.6(14) . . ?
F1M C1M F3M 113.3(15) . . ?
F2M C1M S1M 108.1(10) . . ?
F3M C1M S1M 108.1(10) . . ?
F3M C1M F2M 105.6(13) . . ?
O1N S1N C1N 104.4(2) . . ?
O2N S1N O1N 114.1(3) . . ?
O2N S1N O3N 115.3(3) . . ?
O2N S1N C1N 104.5(2) . . ?
O3N S1N O1N 112.6(3) . . ?
O3N S1N C1N 104.4(2) . . ?
F1N C1N S1N 111.2(2) . . ?
F2N C1N S1N 111.4(2) . . ?
F2N C1N F1N 104.3(3) . . ?
F3N C1N S1N 113.7(2) . . ?
F3N C1N F1N 108.1(3) . . ?
F3N C1N F2N 107.6(3) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2SB O2SB H2SG 109.5 . . ?
O2SB C2SB H2SD 109.5 . . ?
O2SB C2SB H2SE 109.5 . . ?
O2SB C2SB H2SF 109.5 . . ?
H2SD C2SB H2SE 109.5 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2A C2A C1A N1A -35.8(3) . . . . ?
N2A C2A C1A C6A -163.7(2) . . . . ?
N2A C2A C3A C4A -177.7(3) . . . . ?
N2A C8A N2B C2B -48.1(4) . . . . ?
N2A C8A N2B C7B 100.5(3) . . . . ?
N1A C1A C6A C5A -175.9(3) . . . . ?
C2A N2A C7A O1A 168.0(3) . . . . ?
C2A N2A C7A N1A -12.0(3) . . . . ?
C2A N2A C8A N2B -51.1(4) . . . . ?
C2A C1A C6A C5A -59.9(3) . . . . ?
C1A N1A C7A O1A 166.9(3) . . . . ?
C1A N1A C7A N2A -13.1(3) . . . . ?
C1A N1A C8H N1H 82.6(4) . . . . ?
C1A C2A C3A C4A -61.3(3) . . . . ?
C1A C6A C5A C4A 53.4(4) . . . . ?
C6A C5A C4A C3A -54.0(4) . . . . ?
C5A C4A C3A C2A 55.1(3) . . . . ?
C3A C2A C1A N1A -163.9(2) . . . . ?
C3A C2A C1A C6A 68.1(3) . . . . ?
C7A N2A C2A C1A 30.5(3) . . . . ?
C7A N2A C2A C3A 151.9(3) . . . . ?
C7A N2A C8A N2B 97.3(3) . . . . ?
C7A N1A C1A C2A 31.2(3) . . . . ?
C7A N1A C1A C6A 152.7(3) . . . . ?
C7A N1A C8H N1H -130.7(3) . . . . ?
C8A N2A C2A C1A -177.3(3) . . . . ?
C8A N2A C2A C3A -55.9(4) . . . . ?
C8A N2A C7A O1A 15.3(5) . . . . ?
C8A N2A C7A N1A -164.7(3) . . . . ?
C8A N2B C2B C1B -177.3(3) . . . . ?
C8A N2B C2B C3B -56.2(4) . . . . ?
C8A N2B C7B O1B 14.4(5) . . . . ?
C8A N2B C7B N1B -165.4(3) . . . . ?
C0AA N2E C2E C1E -178.8(3) . . . . ?
C0AA N2E C2E C3E -58.0(4) . . . . ?
C0AA N2E C7E O1E 15.4(5) . . . . ?
C0AA N2E C7E N1E -164.8(2) . . . . ?
C0AA N2F C2F C1F -179.9(3) . . . . ?
C0AA N2F C2F C3F -59.3(4) . . . . ?
C0AA N2F C7F O1F 18.8(5) . . . . ?
C0AA N2F C7F N1F -162.9(3) . . . . ?
N1E C1E C2E N2E -35.2(3) . . . . ?
N1E C1E C2E C3E -163.7(3) . . . . ?
N1E C1E C6E C5E -176.7(3) . . . . ?
N2E C0AA N2F C2F -57.4(4) . . . . ?
N2E C0AA N2F C7F 88.9(3) . . . . ?
N2E C2E C3E C4E -177.9(3) . . . . ?
C1E N1E C7E O1E 167.2(3) . . . . ?
C1E N1E C7E N2E -12.5(3) . . . . ?
C1E N1E C8D N1D 85.2(3) . . . . ?
C1E C2E C3E C4E -61.9(4) . . . . ?
C2E N2E C7E O1E 168.0(3) . . . . ?
C2E N2E C7E N1E -12.2(3) . . . . ?
C2E C1E C6E C5E -60.2(4) . . . . ?
C2E C3E C4E C5E 54.8(5) . . . . ?
C3E C4E C5E C6E -52.6(6) . . . . ?
C4E C5E C6E C1E 52.5(5) . . . . ?
C6E C1E C2E N2E -162.8(2) . . . . ?
C6E C1E C2E C3E 68.7(4) . . . . ?
C7E N1E C1E C2E 30.5(3) . . . . ?
C7E N1E C1E C6E 151.9(3) . . . . ?
C7E N1E C8D N1D -131.8(3) . . . . ?
C7E N2E C2E C1E 30.0(3) . . . . ?
C7E N2E C2E C3E 150.9(3) . . . . ?
N1B C1B C2B N2B -36.0(3) . . . . ?
N1B C1B C2B C3B -164.0(2) . . . . ?
N1B C1B C6B C5B -177.8(3) . . . . ?
N1B C8B N1C C1C 89.1(4) . . . . ?
N1B C8B N1C C7C -123.9(3) . . . . ?
N2B C2B C3B C4B -176.6(3) . . . . ?
C1B N1B C7B O1B 167.5(3) . . . . ?
C1B N1B C7B N2B -12.7(3) . . . . ?
C1B N1B C8B N1C 90.1(4) . . . . ?
C1B C2B C3B C4B -60.2(3) . . . . ?
C2B N2B C7B O1B 167.4(3) . . . . ?
C2B N2B C7B N1B -12.3(3) . . . . ?
C2B C1B C6B C5B -61.5(3) . . . . ?
C2B C3B C4B C5B 54.1(4) . . . . ?
C3B C4B C5B C6B -53.6(4) . . . . ?
C4B C5B C6B C1B 54.0(4) . . . . ?
C6B C1B C2B N2B -164.0(2) . . . . ?
C6B C1B C2B C3B 68.1(3) . . . . ?
C7B N1B C1B C2B 31.1(3) . . . . ?
C7B N1B C1B C6B 152.6(3) . . . . ?
C7B N1B C8B N1C -125.8(3) . . . . ?
C7B N2B C2B C1B 30.8(3) . . . . ?
C7B N2B C2B C3B 151.9(3) . . . . ?
C8B N1B C1B C2B 179.1(3) . . . . ?
C8B N1B C1B C6B -59.3(4) . . . . ?
C8B N1B C7B O1B 19.3(5) . . . . ?
C8B N1B C7B N2B -160.9(3) . . . . ?
C8B N1C C1C C2C -179.5(3) . . . . ?
C8B N1C C1C C6C -57.8(4) . . . . ?
C8B N1C C7C O1C 17.1(5) . . . . ?
C8B N1C C7C N2C -162.6(3) . . . . ?
N1C C1C C2C N2C -35.1(3) . . . . ?
N1C C1C C2C C3C -163.5(3) . . . . ?
N1C C1C C6C C5C -177.2(3) . . . . ?
N2C C2C C3C C4C -177.4(3) . . . . ?
N2C C8C N2D C2D -51.3(5) . . . . ?
N2C C8C N2D C7D 94.6(4) . . . . ?
C1C N1C C7C O1C 167.9(3) . . . . ?
C1C N1C C7C N2C -11.8(4) . . . . ?
C1C C2C C3C C4C -61.3(4) . . . . ?
C2C N2C C7C O1C 167.4(3) . . . . ?
C2C N2C C7C N1C -12.9(4) . . . . ?
C2C N2C C8C N2D -51.2(5) . . . . ?
C2C C1C C6C C5C -60.5(3) . . . . ?
C2C C3C C4C C5C 54.4(4) . . . . ?
C3C C4C C5C C6C -52.7(5) . . . . ?
C4C C5C C6C C1C 53.1(4) . . . . ?
C6C C1C C2C N2C -163.4(3) . . . . ?
C6C C1C C2C C3C 68.1(3) . . . . ?
C7C N1C C1C C2C 30.1(3) . . . . ?
C7C N1C C1C C6C 151.8(3) . . . . ?
C7C N2C C2C C1C 30.5(3) . . . . ?
C7C N2C C2C C3C 151.5(3) . . . . ?
C7C N2C C8C N2D 96.7(4) . . . . ?
C8C N2C C2C C1C -178.5(3) . . . . ?
C8C N2C C2C C3C -57.4(4) . . . . ?
C8C N2C C7C O1C 15.0(5) . . . . ?
C8C N2C C7C N1C -165.3(3) . . . . ?
C8C N2D C2D C1D -178.8(3) . . . . ?
C8C N2D C2D C3D -58.1(4) . . . . ?
C8C N2D C7D O1D 16.0(5) . . . . ?
C8C N2D C7D N1D -164.5(3) . . . . ?
N1D C1D C2D N2D -36.2(3) . . . . ?
N1D C1D C2D C3D -165.3(2) . . . . ?
N1D C1D C6D C5D -174.7(2) . . . . ?
N2D C2D C3D C4D -178.8(3) . . . . ?
C1D N1D C7D O1D 167.9(3) . . . . ?
C1D N1D C7D N2D -11.6(3) . . . . ?
C1D N1D C8D N1E 81.8(3) . . . . ?
C1D C2D C3D C4D -62.7(3) . . . . ?
C2D N2D C7D O1D 166.8(3) . . . . ?
C2D N2D C7D N1D -13.7(3) . . . . ?
C2D C1D C6D C5D -59.5(3) . . . . ?
C2D C3D C4D C5D 56.1(4) . . . . ?
C3D C4D C5D C6D -53.3(4) . . . . ?
C4D C5D C6D C1D 52.0(4) . . . . ?
C6D C1D C2D N2D -162.4(2) . . . . ?
C6D C1D C2D C3D 68.6(3) . . . . ?
C7D N1D C1D C2D 30.7(3) . . . . ?
C7D N1D C1D C6D 151.2(3) . . . . ?
C7D N1D C8D N1E -133.3(3) . . . . ?
C7D N2D C2D C1D 31.7(3) . . . . ?
C7D N2D C2D C3D 152.5(3) . . . . ?
C8D N1E C1E C2E 177.3(3) . . . . ?
C8D N1E C1E C6E -61.4(4) . . . . ?
C8D N1E C7E O1E 20.2(5) . . . . ?
C8D N1E C7E N2E -159.6(3) . . . . ?
C8D N1D C1D C2D 179.3(2) . . . . ?
C8D N1D C1D C6D -60.2(4) . . . . ?
C8D N1D C7D O1D 18.8(4) . . . . ?
C8D N1D C7D N2D -160.7(2) . . . . ?
N1F C1F C2F N2F -36.1(3) . . . . ?
N1F C1F C2F C3F -163.1(3) . . . . ?
N1F C1F C6F C5F -179.2(3) . . . . ?
N1F C8F N1G C1G 93.9(4) . . . . ?
N1F C8F N1G C7G -127.2(3) . . . . ?
N2F C0AA N2E C2E -55.8(4) . . . . ?
N2F C0AA N2E C7E 92.3(3) . . . . ?
N2F C2F C3F C4F -174.9(3) . . . . ?
C1F N1F C7F O1F 165.3(3) . . . . ?
C1F N1F C7F N2F -13.0(3) . . . . ?
C1F N1F C8F N1G 97.7(4) . . . . ?
C1F C2F C3F C4F -59.9(4) . . . . ?
C2F N2F C7F O1F 169.6(3) . . . . ?
C2F N2F C7F N1F -12.1(3) . . . . ?
C2F C1F C6F C5F -61.1(4) . . . . ?
C2F C3F C4F C5F 54.2(5) . . . . ?
C3F C4F C5F C6F -54.6(5) . . . . ?
C4F C5F C6F C1F 54.7(5) . . . . ?
C6F C1F C2F N2F -165.2(3) . . . . ?
C6F C1F C2F C3F 67.8(4) . . . . ?
C7F N1F C1F C2F 31.4(3) . . . . ?
C7F N1F C1F C6F 154.4(3) . . . . ?
C7F N1F C8F N1G -120.1(3) . . . . ?
C7F N2F C2F C1F 30.5(3) . . . . ?
C7F N2F C2F C3F 151.0(3) . . . . ?
C8F N1F C1F C2F 177.6(3) . . . . ?
C8F N1F C1F C6F -59.5(4) . . . . ?
C8F N1F C7F O1F 18.5(5) . . . . ?
C8F N1F C7F N2F -159.7(3) . . . . ?
C8F N1G C1G C2G 173.2(3) . . . . ?
C8F N1G C1G C6G -64.6(4) . . . . ?
C8F N1G C7G O1G 22.2(5) . . . . ?
C8F N1G C7G N2G -157.5(3) . . . . ?
N1G C1G C2G N2G -34.2(3) . . . . ?
N1G C1G C2G C3G -162.2(3) . . . . ?
N1G C1G C6G C5G -178.4(3) . . . . ?
N2G C2G C3G C4G -178.0(3) . . . . ?
N2G C8G N2H C2H -51.9(4) . . . . ?
N2G C8G N2H C7H 92.3(4) . . . . ?
C1G N1G C7G O1G 166.0(3) . . . . ?
C1G N1G C7G N2G -13.8(4) . . . . ?
C1G C2G C3G C4G -62.0(4) . . . . ?
C2G N2G C7G O1G 170.2(3) . . . . ?
C2G N2G C7G N1G -10.1(4) . . . . ?
C2G N2G C8G N2H -53.9(5) . . . . ?
C2G C1G C6G C5G -60.7(4) . . . . ?
C2G C3G C4G C5G 54.3(4) . . . . ?
C3G C4G C5G C6G -52.4(5) . . . . ?
C4G C5G C6G C1G 52.5(5) . . . . ?
C6G C1G C2G N2G -162.9(3) . . . . ?
C6G C1G C2G C3G 69.1(4) . . . . ?
C7G N1G C1G C2G 30.6(3) . . . . ?
C7G N1G C1G C6G 152.9(3) . . . . ?
C7G N2G C2G C1G 28.2(3) . . . . ?
C7G N2G C2G C3G 148.9(3) . . . . ?
C7G N2G C8G N2H 97.6(4) . . . . ?
C8G N2G C2G C1G -177.8(3) . . . . ?
C8G N2G C2G C3G -57.1(5) . . . . ?
C8G N2G C7G O1G 14.7(5) . . . . ?
C8G N2G C7G N1G -165.5(3) . . . . ?
C8G N2H C2H C1H 180.0(3) . . . . ?
C8G N2H C2H C3H -58.4(4) . . . . ?
C8G N2H C7H O1H 17.3(5) . . . . ?
C8G N2H C7H N1H -163.4(3) . . . . ?
N1H C1H C2H N2H -35.9(3) . . . . ?
N1H C1H C2H C3H -164.8(2) . . . . ?
N1H C1H C6H C5H -175.1(3) . . . . ?
N2H C2H C3H C4H -178.7(3) . . . . ?
C1H N1H C7H O1H 168.5(3) . . . . ?
C1H N1H C7H N2H -10.9(3) . . . . ?
C1H N1H C8H N1A 83.7(4) . . . . ?
C1H C2H C3H C4H -61.7(3) . . . . ?
C2H N2H C7H O1H 166.5(3) . . . . ?
C2H N2H C7H N1H -14.2(3) . . . . ?
C2H C1H C6H C5H -59.5(3) . . . . ?
C2H C3H C4H C5H 55.2(4) . . . . ?
C3H C4H C5H C6H -52.9(4) . . . . ?
C4H C5H C6H C1H 52.2(4) . . . . ?
C6H C1H C2H N2H -163.2(2) . . . . ?
C6H C1H C2H C3H 67.9(3) . . . . ?
C7H N1H C1H C2H 29.9(3) . . . . ?
C7H N1H C1H C6H 151.0(3) . . . . ?
C7H N1H C8H N1A -129.9(3) . . . . ?
C7H N2H C2H C1H 31.9(3) . . . . ?
C7H N2H C2H C3H 153.5(3) . . . . ?
C8H N1A C1A C2A -178.4(3) . . . . ?
C8H N1A C1A C6A -57.0(4) . . . . ?
C8H N1A C7A O1A 16.3(5) . . . . ?
C8H N1A C7A N2A -163.7(3) . . . . ?
C8H N1H C1H C2H 179.7(3) . . . . ?
C8H N1H C1H C6H -59.2(4) . . . . ?
C8H N1H C7H O1H 18.0(5) . . . . ?
C8H N1H C7H N2H -161.4(3) . . . . ?
N1T C1T C2T C3T -166.1(3) . . . . ?
N1T C5T C6T C7T -170.1(3) . . . . ?
N1T C9T C10T C11T -178.1(5) . . . . ?
N1T C9T C10T C1TB 162.3(7) . . . . ?
N1T C13T C14T C15T -172.2(3) . . . . ?
C1T N1T C5T C6T 170.8(3) . . . . ?
C1T N1T C9T C10T -59.5(3) . . . . ?
C1T N1T C13T C14T -63.9(3) . . . . ?
C1T C2T C3T C4T -171.8(3) . . . . ?
C5T N1T C1T C2T 70.3(3) . . . . ?
C5T N1T C9T C10T -179.8(3) . . . . ?
C5T N1T C13T C14T 56.7(3) . . . . ?
C5T C6T C7T C8T -171.9(3) . . . . ?
C9T N1T C1T C2T -48.9(3) . . . . ?
C9T N1T C5T C6T -67.9(3) . . . . ?
C9T N1T C13T C14T 175.0(3) . . . . ?
C9T C10T C11T C12T 178.7(6) . . . . ?
C9T C10T C1TB C2TB 63.1(13) . . . . ?
C13T N1T C1T C2T -168.2(3) . . . . ?
C13T N1T C5T C6T 50.9(3) . . . . ?
C13T N1T C9T C10T 59.8(3) . . . . ?
C13T C14T C15T C16T -172.1(3) . . . . ?
O1M S1M C1M F1M 66(2) . . . . ?
O1M S1M C1M F2M -53(2) . . . . ?
O1M S1M C1M F3M -167(2) . . . . ?
O2M S1M C1M F1M -174(2) . . . . ?
O2M S1M C1M F2M 67.0(19) . . . . ?
O2M S1M C1M F3M -46.8(19) . . . . ?
O3M S1M C1M F1M -56.4(19) . . . . ?
O3M S1M C1M F2M -175.9(16) . . . . ?
O3M S1M C1M F3M 70.3(16) . . . . ?
O1N S1N C1N F1N -56.4(3) . . . . ?
O1N S1N C1N F2N 59.6(3) . . . . ?
O1N S1N C1N F3N -178.6(3) . . . . ?
O2N S1N C1N F1N -176.5(3) . . . . ?
O2N S1N C1N F2N -60.6(3) . . . . ?
O2N S1N C1N F3N 61.3(3) . . . . ?
O3N S1N C1N F1N 62.1(3) . . . . ?
O3N S1N C1N F2N 178.0(3) . . . . ?
O3N S1N C1N F3N -60.2(3) . . . . ?

# start Validation Reply Form
_vrf_PLAT987_all-R-cycHC8_TBACF3SO3 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The Flack parameter of x=0.044(5) provides sufficient proof 
of the chirality of the molecule. Since it only indicates very small 
fraction of the second twin component, this was not accounted for 
during the refinement.
;
_shelx_SHELXL_version_number     2014/7
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
-1 1 0 0.1239 -1.0016 0.9986 -0.0003 -0.0531 0.0840 -0.0377
1 -1 0 0.1303 1.0016 -0.9986 0.0003 0.0531 -0.0840 0.0377
-2 1 2 0.2350 -1.9994 0.9999 2.0000 -0.1318 0.1587 0.0865
1 -2 2 0.2455 1.0055 -1.9959 2.0010 0.0273 -0.0934 0.1997
0 0 1 0.2992 0.0013 0.0011 1.0000 -0.0028 0.0284 0.0674
0 0 -1 0.3170 -0.0013 -0.0011 -1.0000 0.0028 -0.0284 -0.0674
-1 2 -2 0.2156 -1.0055 1.9959 -2.0010 -0.0273 0.0934 -0.1997
1 1 1 0.2047 1.0005 1.0014 0.9989 0.0904 0.0768 0.0509
1 1 0 0.1467 0.9992 1.0003 -0.0011 0.0932 0.0484 -0.0165
-1 -1 0 0.1472 -0.9992 -1.0003 0.0011 -0.0932 -0.0484 0.0165
1 -1 -1 0.1905 1.0003 -0.9997 -0.9997 0.0559 -0.1125 -0.0297
-1 -1 1 0.2295 -0.9979 -0.9993 1.0010 -0.0960 -0.0200 0.0839
1 1 -1 0.2348 0.9979 0.9993 -1.0010 0.0960 0.0200 -0.0839
-1 -1 -1 0.2062 -1.0005 -1.0014 -0.9989 -0.0904 -0.0768 -0.0509
1 0 0 0.1623 1.0004 0.0009 -0.0004 0.0731 -0.0178 0.0106
0 1 0 0.1574 -0.0012 0.9995 -0.0007 0.0201 0.0662 -0.0271
0 1 1 0.2317 0.0001 1.0006 0.9993 0.0172 0.0946 0.0403
-1 0 0 0.1431 -1.0004 -0.0009 0.0004 -0.0731 0.0178 -0.0106
0 -1 0 0.1683 0.0012 -0.9995 0.0007 -0.0201 -0.0662 0.0271

_olex2_submission_special_instructions 'No special instructions were received'

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

data_all-R-cycHC8_TBAClO4
_database_code_depnum_ccdc_archive 'CCDC 1521388'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

_audit_creation_date             2016-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H96 N16 O8, C16 H36 N, 2(C H4 O), 1(Cl O4)'
_chemical_formula_sum            'C82 H140 Cl N17 O14'
_chemical_formula_weight         1623.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.19077(10)
_cell_length_b                   20.79244(11)
_cell_length_c                   20.95498(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8797.22(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26108
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.0320
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.4083
_exptl_crystal_size_mid          0.3874
_exptl_crystal_size_min          0.3281
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35570
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         74.198
_diffrn_reflns_theta_min         3.710
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9719
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00  -92.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013  -77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00   31.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013    0.0000 -180.0000 146

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   68.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.9013 -125.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -45.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   95.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  125.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  152.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  125.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -45.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega   81.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   30.0000  150.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0357142000
_diffrn_orient_matrix_UB_12      0.0650434000
_diffrn_orient_matrix_UB_13      0.0074396000
_diffrn_orient_matrix_UB_21      -0.0602736000
_diffrn_orient_matrix_UB_22      0.0270200000
_diffrn_orient_matrix_UB_23      0.0362621000
_diffrn_orient_matrix_UB_31      0.0301956000
_diffrn_orient_matrix_UB_32      -0.0230148000
_diffrn_orient_matrix_UB_33      0.0635240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                17001
_reflns_number_total             17412
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
Mercury CSD 3.3 (Macrae, C. F., et al. (2006). J. Appl. Cryst. 39, 453-457)
POV-Ray 3.7 (Persistence of Vision Pty. Ltd. (2004)) 
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 7382 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         17412
_refine_ls_number_restraints     2420
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      0.996
_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)+(0.1046P)²+2.6258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1A-O1XA = Cl1A-O2XA = Cl1A-O3XA = Cl1A-O4XA
 1.42695 with sigma of 0.01
 O1XA-O2XA = O1XA-O3XA = O1XA-O4XA = O2XA-O3XA = O2XA-O4XA = O3XA-O4XA
 2.330209 with sigma of 0.02
 Cl1B-O1XB = Cl1B-O2XB = Cl1B-O4XB = Cl1B-O3XB
 1.42695 with sigma of 0.01
 O1XB-O2XB = O1XB-O4XB = O1XB-O3XB = O2XB-O4XB = O2XB-O3XB = O4XB-O3XB
 2.330209 with sigma of 0.02
 Cl1C-O1XC = Cl1C-O2XC = Cl1C-O3XC = Cl1C-O4XC
 1.42695 with sigma of 0.01
 O1XC-O2XC = O1XC-O3XC = O1XC-O4XC = O2XC-O3XC = O2XC-O4XC = O3XC-O4XC
 2.330209 with sigma of 0.02
 Cl1D-O1XD = Cl1D-O2XD = Cl1D-O3XD = Cl1D-O4XD
 1.42695 with sigma of 0.01
 O1XD-O2XD = O1XD-O3XD = O1XD-O4XD = O2XD-O3XD = O2XD-O4XD = O3XD-O4XD
 2.330209 with sigma of 0.02
 C3T-C4T \\sim C7T-C8T \\sim C11T-C12T \\sim C15T-C16T \\sim C15Y-C16Y
 with sigma of 0.02
 C1SA-O1SA \\sim C1SB-O1SB \\sim C2S-O2S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim O1XA \\sim O2XA \\sim O3XA \\sim O4XA \\sim Cl1C \\sim O1XC \\sim
O2XC \\sim O3XC \\sim O4XC \\sim Cl1B \\sim O1XB \\sim O2XB \\sim O3XB \\sim
O4XB \\sim Cl1D \\sim O1XD \\sim O2XD \\sim O3XD \\sim O4XD: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02
O1SA \\sim C1SA \\sim O1SB \\sim C1SB: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C7A, C2A, C1A, C6A, C5A, C4A, C3A, C8A, C7B, C1B, C2B, C3B, C4B, C5B, C6B,
 C8B, C7C, C2C, C1C, C6C, C5C, C4C, C3C, C8C, C7D, C1D, C2D, C3D, C4D, C5D, C6D,
  C8D, C7E, C2E, C1E, C6E, C5E, C4E, C3E, C8E, C7F, C1F, C2F, C3F, C4F, C5F,
 C6F, C8F, C7G, C2G, C1G, C6G, C5G, C4G, C3G, C8G, C7H, C1H, C2H, C3H, C4H, C5H,
  C6H, C8H, C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T, C9T, C10T, C11T, C12T, C13T,
  C14T, C15T, C16T, C15Y, C16Y, C1SA, C1SB, C2S, O1A, O1B, O1C, O1D, O1E, O1F,
 O1G, O1H, O1SA, O1SB, O2S, O1XA, O2XA, O3XA, O4XA, O1XC, O2XC, O3XC, O4XC,
 O1XB, O2XB, O3XB, O4XB, O1XD, O2XD, O3XD, O4XD, N2A, N1A, N1B, N2B, N2C, N1C,
 N1D, N2D, N2E, N1E, N1F, N2F, N2G, N1G, N1H, N2H, N1T, Cl1A, Cl1C, Cl1B, Cl1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C7A, C2A, C1A, C6A, C5A, C4A, C3A, N2A, N1A, O1A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{C7B, C1B, C2B, C3B, C4B, C5B, C6B, N1B, N2B, O1B, C8B}
{C7A, C2A, C1A, C6A, C5A, C4A, C3A, N2A, N1A, O1A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{C7C, C2C, C1C, C6C, C5C, C4C, C3C, N2C, N1C, O1C, C8C}
{C7A, C2A, C1A, C6A, C5A, C4A, C3A, N2A, N1A, O1A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{C7D, C1D, C2D, C3D, C4D, C5D, C6D, N1D, N2D, O1D, C8D}
{C7A, C2A, C1A, C6A, C5A, C4A, C3A, N2A, N1A, O1A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{C7E, C2E, C1E, C6E, C5E, C4E, C3E, N2E, N1E, O1E, C8E}
{C7A, C2A, C1A, C6A, C5A, C4A, C3A, N2A, N1A, O1A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{C7F, C1F, C2F, C3F, C4F, C5F, C6F, N1F, N2F, O1F, C8F}
{C7A, C2A, C1A, C6A, C5A, C4A, C3A, N2A, N1A, O1A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{C7G, C2G, C1G, C6G, C5G, C4G, C3G, N2G, N1G, O1G, C8G}
{C7A, C2A, C1A, C6A, C5A, C4A, C3A, N2A, N1A, O1A, C8A} sigma for 1-2: 0.02,
1-3: 0.02
as
{C7H, C1H, C2H, C3H, C4H, C5H, C6H, N1H, N2H, O1H, C8H}
{C1T, C2T, C3T, C4T} sigma for 1-2: 0.02, 1-3: 0.04
as
{C5T, C6T, C7T, C8T}
{C1T, C2T, C3T, C4T} sigma for 1-2: 0.02, 1-3: 0.04
as
{C9T, C10T, C11T, C12T}
{C1T, C2T, C3T} sigma for 1-2: 0.02, 1-3: 0.04
as
{C13T, C14T, C15T}
6. Others
 1*[Sof(Cl1A)+Sof(O1XA)+Sof(O2XA)+Sof(O3XA)+Sof(O4XA)]+1*[Sof(Cl1B)+Sof(O1XB)+
 Sof(O2XB)+Sof(O3XB)+Sof(O4XB)]+1*[Sof(Cl1C)+Sof(O1XC)+Sof(O2XC)+Sof(O3XC)+
 Sof(O4XC)]+1*[Sof(Cl1D)+Sof(O1XD)+Sof(O2XD)+Sof(O3XD)+Sof(O4XD)]=1 with esd of
 0.0001
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Sof(Cl1A)=Sof(O1XA)=Sof(O2XA)=Sof(O3XA)=Sof(O4XA)=FVAR(2)
 Sof(Cl1B)=Sof(O1XB)=Sof(O2XB)=Sof(O3XB)=Sof(O4XB)=FVAR(3)
 Sof(Cl1C)=Sof(O1XC)=Sof(O2XC)=Sof(O3XC)=Sof(O4XC)=FVAR(4)
 Sof(Cl1D)=Sof(O1XD)=Sof(O2XD)=Sof(O3XD)=Sof(O4XD)=FVAR(5)
 Sof(H14C)=Sof(H14D)=Sof(C15Y)=Sof(H15C)=Sof(H15D)=Sof(C16Y)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=1-FVAR(6)
 Sof(H14A)=Sof(H14B)=Sof(C15T)=Sof(H15A)=Sof(H15B)=Sof(C16T)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=FVAR(6)
 Sof(O1SB)=Sof(H1SE)=Sof(C1SB)=Sof(H1SF)=Sof(H1SG)=Sof(H1SH)=1-FVAR(7)
 Sof(C1SA)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(O1SA)=Sof(H1SD)=FVAR(7)
7.a Ternary CH refined with riding coordinates:
 C2A(H2A), C1A(H1A), C1B(H1B), C2B(H2B), C2C(H2C), C1C(H1C), C1D(H1D),
 C2D(H2D), C2E(H2E), C1E(H1E), C1F(H1F), C2F(H2F), C2G(H2G), C1G(H1G), C1H(H1H),
  C2H(H2H)
7.b Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C5A(H5AA,H5AB), C4A(H4AA,H4AB), C3A(H3AA,H3AB), C8A(H8AA,
 H8AB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB),
 C8B(H8BA,H8BB), C6C(H6CA,H6CB), C5C(H5CA,H5CB), C4C(H4CA,H4CB), C3C(H3CA,H3CB),
  C8C(H8CA,H8CB), C3D(H3DA,H3DB), C4D(H4DA,H4DB), C5D(H5DA,H5DB), C6D(H6DA,
 H6DB), C8D(H8DA,H8DB), C6E(H6EA,H6EB), C5E(H5EA,H5EB), C4E(H4EA,H4EB),
 C3E(H3EA,H3EB), C8E(H8EA,H8EB), C3F(H3FA,H3FB), C4F(H4FA,H4FB), C5F(H5FA,H5FB),
  C6F(H6FA,H6FB), C8F(H8FA,H8FB), C6G(H6GA,H6GB), C5G(H5GA,H5GB), C4G(H4GA,
 H4GB), C3G(H3GA,H3GB), C8G(H8GA,H8GB), C3H(H3HA,H3HB), C4H(H4HA,H4HB),
 C5H(H5HA,H5HB), C6H(H6HA,H6HB), C8H(H8HA,H8HB), C1T(H1TA,H1TB), C2T(H2TA,H2TB),
  C3T(H3TA,H3TB), C5T(H5TA,H5TB), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C9T(H9TA,
 H9TB), C10T(H10A,H10B), C11T(H11A,H11B), C13T(H13A,H13B), C14T(H14A,H14B),
 C14T(H14C,H14D), C15T(H15A,H15B), C15Y(H15C,H15D)
7.c Idealised Me refined as rotating group:
 C4T(H4TA,H4TB,H4TC), C8T(H8TA,H8TB,H8TC), C12T(H12A,H12B,H12C), C16T(H16A,
 H16B,H16C), C16Y(H16D,H16E,H16F), C1SA(H1SA,H1SB,H1SC), C1SB(H1SF,H1SG,H1SH),
 C2S(H2SA,H2SB,H2SC)
7.d Idealised tetrahedral OH refined as rotating group:
 O1SA(H1SD), O1SB(H1SE), O2S(H2S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C7A C 0.25703(15) 0.88799(14) 0.27302(17) 0.0383(6) Uani 1 1 d D U . . .
C2A C 0.21909(17) 0.86064(15) 0.37385(16) 0.0396(7) Uani 1 1 d D U . . .
H2A H 0.209151 0.813810 0.368677 0.048 Uiso 1 1 calc R . . . .
C1A C 0.29345(17) 0.86957(15) 0.37544(17) 0.0433(7) Uani 1 1 d D U . . .
H1A H 0.302737 0.914542 0.389801 0.052 Uiso 1 1 calc R . . . .
C6A C 0.3253(2) 0.82413(19) 0.42268(18) 0.0536(9) Uani 1 1 d D U . . .
H6AA H 0.374045 0.829322 0.422621 0.064 Uiso 1 1 calc R . . . .
H6AB H 0.314497 0.778912 0.412154 0.064 Uiso 1 1 calc R . . . .
C5A C 0.2963(3) 0.8428(3) 0.4877(2) 0.0715(13) Uani 1 1 d D U . . .
H5AA H 0.312569 0.812260 0.520422 0.086 Uiso 1 1 calc R . . . .
H5AB H 0.312219 0.886224 0.499407 0.086 Uiso 1 1 calc R . . . .
C4A C 0.2203(3) 0.8426(3) 0.48834(19) 0.0696(12) Uani 1 1 d D U . . .
H4AA H 0.204828 0.858779 0.530207 0.084 Uiso 1 1 calc R . . . .
H4AB H 0.204569 0.797736 0.483839 0.084 Uiso 1 1 calc R . . . .
C3A C 0.1890(2) 0.8836(2) 0.43536(18) 0.0564(9) Uani 1 1 d D U . . .
H3AA H 0.140297 0.877752 0.434692 0.068 Uiso 1 1 calc R . . . .
H3AB H 0.198793 0.929745 0.442185 0.068 Uiso 1 1 calc R . . . .
N2A N 0.20326(13) 0.89397(13) 0.31361(14) 0.0384(6) Uani 1 1 d D U . . .
N1A N 0.31005(13) 0.86521(13) 0.30808(14) 0.0393(6) Uani 1 1 d D U . . .
O1A O 0.25782(12) 0.90155(12) 0.21633(13) 0.0468(6) Uani 1 1 d D U . . .
C8A C 0.37689(17) 0.87385(17) 0.2851(2) 0.0490(9) Uani 1 1 d D U . . .
H8AA H 0.375539 0.894268 0.242401 0.059 Uiso 1 1 calc R . . . .
H8AB H 0.400974 0.903104 0.314230 0.059 Uiso 1 1 calc R . . . .
C7B C 0.47232(15) 0.80602(15) 0.31099(18) 0.0412(7) Uani 1 1 d D U . . .
C1B C 0.41250(15) 0.77649(16) 0.22151(16) 0.0401(7) Uani 1 1 d D U . . .
H1B H 0.434463 0.802933 0.187737 0.048 Uiso 1 1 calc R . . . .
C2B C 0.45903(15) 0.72202(15) 0.23954(15) 0.0364(6) Uani 1 1 d D U . . .
H2B H 0.433653 0.689963 0.265379 0.044 Uiso 1 1 calc R . . . .
C3B C 0.48377(18) 0.6890(2) 0.17974(17) 0.0487(8) Uani 1 1 d D U . . .
H3BA H 0.514808 0.653807 0.190776 0.058 Uiso 1 1 calc R . . . .
H3BB H 0.506950 0.719992 0.151727 0.058 Uiso 1 1 calc R . . . .
C4B C 0.4219(2) 0.6619(2) 0.14621(17) 0.0524(9) Uani 1 1 d D U . . .
H4BA H 0.435346 0.643236 0.104733 0.063 Uiso 1 1 calc R . . . .
H4BB H 0.403347 0.626789 0.172575 0.063 Uiso 1 1 calc R . . . .
C5B C 0.36792(19) 0.7121(2) 0.13452(17) 0.0513(8) Uani 1 1 d D U . . .
H5BA H 0.328050 0.690092 0.117753 0.062 Uiso 1 1 calc R . . . .
H5BB H 0.383438 0.742511 0.101425 0.062 Uiso 1 1 calc R . . . .
C6B C 0.34862(16) 0.75025(18) 0.19447(16) 0.0421(7) Uani 1 1 d D U . . .
H6BA H 0.318103 0.785784 0.183311 0.051 Uiso 1 1 calc R . . . .
H6BB H 0.326501 0.721916 0.225887 0.051 Uiso 1 1 calc R . . . .
N1B N 0.41206(13) 0.81379(13) 0.28077(15) 0.0414(6) Uani 1 1 d D U . . .
N2B N 0.50483(12) 0.75575(13) 0.28197(14) 0.0385(6) Uani 1 1 d D U . . .
O1B O 0.49312(12) 0.83902(11) 0.35527(14) 0.0494(6) Uani 1 1 d D U . . .
C8B C 0.56084(14) 0.72580(15) 0.31348(17) 0.0381(6) Uani 1 1 d D U . . .
H8BA H 0.580218 0.757207 0.343675 0.046 Uiso 1 1 calc R . . . .
H8BB H 0.594927 0.716086 0.280919 0.046 Uiso 1 1 calc R . . . .
C7C C 0.55538(13) 0.60774(14) 0.31954(14) 0.0322(6) Uani 1 1 d D U . . .
C2C C 0.49288(14) 0.66029(13) 0.39542(14) 0.0315(6) Uani 1 1 d D U . . .
H2C H 0.449484 0.662675 0.372541 0.038 Uiso 1 1 calc R . . . .
C1C C 0.50374(14) 0.59121(13) 0.41653(13) 0.0308(5) Uani 1 1 d D U . . .
H1C H 0.542421 0.590033 0.446318 0.037 Uiso 1 1 calc R . . . .
C6C C 0.44356(15) 0.56579(14) 0.45135(14) 0.0333(6) Uani 1 1 d D U . . .
H6CA H 0.451129 0.520918 0.465371 0.040 Uiso 1 1 calc R . . . .
H6CB H 0.404278 0.566698 0.423097 0.040 Uiso 1 1 calc R . . . .
C5C C 0.43277(17) 0.60996(15) 0.50956(15) 0.0399(7) Uani 1 1 d D U . . .
H5CA H 0.391197 0.597337 0.531249 0.048 Uiso 1 1 calc R . . . .
H5CB H 0.469619 0.603590 0.540076 0.048 Uiso 1 1 calc R . . . .
C4C C 0.42888(19) 0.68144(16) 0.49179(17) 0.0438(7) Uani 1 1 d D U . . .
H4CA H 0.425747 0.707340 0.531322 0.053 Uiso 1 1 calc R . . . .
H4CB H 0.388171 0.689068 0.466574 0.053 Uiso 1 1 calc R . . . .
C3C C 0.48955(17) 0.70405(15) 0.45282(16) 0.0395(7) Uani 1 1 d D U . . .
H3CA H 0.484054 0.749367 0.439347 0.047 Uiso 1 1 calc R . . . .
H3CB H 0.530508 0.700451 0.478555 0.047 Uiso 1 1 calc R . . . .
N2C N 0.54611(12) 0.66710(12) 0.34814(12) 0.0339(5) Uani 1 1 d D U . . .
N1C N 0.52358(11) 0.56223(11) 0.35605(12) 0.0303(5) Uani 1 1 d D U . . .
O1C O 0.58680(10) 0.59771(12) 0.27074(11) 0.0396(5) Uani 1 1 d D U . . .
C8C C 0.53955(14) 0.49477(14) 0.34935(15) 0.0326(6) Uani 1 1 d D U . . .
H8CA H 0.563363 0.479837 0.387896 0.039 Uiso 1 1 calc R . . . .
H8CB H 0.569148 0.488777 0.312151 0.039 Uiso 1 1 calc R . . . .
C7D C 0.46960(14) 0.40198(13) 0.37519(14) 0.0312(5) Uani 1 1 d D U . . .
C1D C 0.44560(14) 0.45128(14) 0.27969(13) 0.0319(6) Uani 1 1 d D U . . .
H1D H 0.473539 0.425226 0.249950 0.038 Uiso 1 1 calc R . . . .
C2D C 0.38690(14) 0.41077(13) 0.30043(13) 0.0290(5) Uani 1 1 d D U . . .
H2D H 0.354967 0.439140 0.323626 0.035 Uiso 1 1 calc R . . . .
C3D C 0.35220(16) 0.38293(16) 0.24276(14) 0.0378(7) Uani 1 1 d D U . . .
H3DA H 0.314534 0.355517 0.255982 0.045 Uiso 1 1 calc R . . . .
H3DB H 0.383232 0.356732 0.217027 0.045 Uiso 1 1 calc R . . . .
C4D C 0.32761(16) 0.44128(19) 0.20429(14) 0.0420(7) Uani 1 1 d D U . . .
H4DA H 0.305747 0.425924 0.164839 0.050 Uiso 1 1 calc R . . . .
H4DB H 0.294202 0.464828 0.229781 0.050 Uiso 1 1 calc R . . . .
C5D C 0.38384(19) 0.4875(2) 0.18633(16) 0.0501(9) Uani 1 1 d D U . . .
H5DA H 0.365017 0.525091 0.163762 0.060 Uiso 1 1 calc R . . . .
H5DB H 0.414556 0.465426 0.156697 0.060 Uiso 1 1 calc R . . . .
C6D C 0.42289(16) 0.51096(16) 0.24517(14) 0.0368(6) Uani 1 1 d D U . . .
H6DA H 0.461384 0.537205 0.231843 0.044 Uiso 1 1 calc R . . . .
H6DB H 0.394226 0.537368 0.273149 0.044 Uiso 1 1 calc R . . . .
N1D N 0.48019(12) 0.45680(11) 0.34073(12) 0.0303(5) Uani 1 1 d D U . . .
N2D N 0.41883(12) 0.36850(11) 0.34688(12) 0.0312(5) Uani 1 1 d D U . . .
O1D O 0.50110(12) 0.38591(11) 0.42314(11) 0.0411(5) Uani 1 1 d D U . . .
C8D C 0.38562(15) 0.31620(13) 0.37939(15) 0.0338(6) Uani 1 1 d D U . . .
H8DA H 0.415960 0.298625 0.412155 0.041 Uiso 1 1 calc R . . . .
H8DB H 0.376908 0.281559 0.348092 0.041 Uiso 1 1 calc R . . . .
C7E C 0.26378(15) 0.32007(13) 0.38081(15) 0.0329(6) Uani 1 1 d D U . . .
C2E C 0.31521(14) 0.38994(13) 0.45089(13) 0.0308(5) Uani 1 1 d D U . . .
H2E H 0.319306 0.429363 0.423843 0.037 Uiso 1 1 calc R . . . .
C1E C 0.24326(15) 0.38183(13) 0.46978(14) 0.0347(6) Uani 1 1 d D U . . .
H1E H 0.240608 0.347805 0.503412 0.042 Uiso 1 1 calc R . . . .
C6E C 0.21599(17) 0.44398(15) 0.49738(16) 0.0390(7) Uani 1 1 d D U . . .
H6EA H 0.168818 0.438706 0.509168 0.047 Uiso 1 1 calc R . . . .
H6EB H 0.219617 0.479261 0.465852 0.047 Uiso 1 1 calc R . . . .
C5E C 0.25782(19) 0.45898(17) 0.55675(15) 0.0434(7) Uani 1 1 d D U . . .
H5EA H 0.244383 0.501355 0.573957 0.052 Uiso 1 1 calc R . . . .
H5EB H 0.248605 0.426232 0.589879 0.052 Uiso 1 1 calc R . . . .
C4E C 0.33226(18) 0.45998(17) 0.54310(15) 0.0413(7) Uani 1 1 d D U . . .
H4EA H 0.356332 0.465733 0.583854 0.050 Uiso 1 1 calc R . . . .
H4EB H 0.342408 0.497483 0.515680 0.050 Uiso 1 1 calc R . . . .
C3E C 0.35785(17) 0.39857(16) 0.51009(14) 0.0391(6) Uani 1 1 d D U . . .
H3EA H 0.405027 0.403440 0.498170 0.047 Uiso 1 1 calc R . . . .
H3EB H 0.353418 0.360989 0.538777 0.047 Uiso 1 1 calc R . . . .
N2E N 0.32361(12) 0.33321(11) 0.41003(12) 0.0317(5) Uani 1 1 d D U . . .
N1E N 0.21600(13) 0.35579(12) 0.41088(14) 0.0359(5) Uani 1 1 d D U . . .
O1E O 0.25520(12) 0.28319(10) 0.33582(12) 0.0414(5) Uani 1 1 d D U . . .
C8E C 0.14647(15) 0.33974(15) 0.40582(18) 0.0400(7) Uani 1 1 d D U . . .
H8EA H 0.129756 0.325957 0.448079 0.048 Uiso 1 1 calc R . . . .
H8EB H 0.140938 0.303389 0.375783 0.048 Uiso 1 1 calc R . . . .
C7F C 0.05431(16) 0.41629(14) 0.41827(17) 0.0399(7) Uani 1 1 d D U . . .
C1F C 0.09685(15) 0.40594(15) 0.31590(17) 0.0399(7) Uani 1 1 d D U . . .
H1F H 0.069615 0.369936 0.298229 0.048 Uiso 1 1 calc R . . . .
C2F C 0.05427(15) 0.46609(15) 0.31907(16) 0.0385(6) Uani 1 1 d D U . . .
H2F H 0.083677 0.503959 0.326956 0.046 Uiso 1 1 calc R . . . .
C3F C 0.01952(18) 0.4754(2) 0.25564(19) 0.0503(8) Uani 1 1 d D U . . .
H3FA H -0.009921 0.513428 0.257204 0.060 Uiso 1 1 calc R . . . .
H3FB H -0.007408 0.437086 0.244909 0.060 Uiso 1 1 calc R . . . .
C4F C 0.0748(2) 0.4853(2) 0.20579(18) 0.0555(10) Uani 1 1 d D U . . .
H4FA H 0.054536 0.488543 0.162909 0.067 Uiso 1 1 calc R . . . .
H4FB H 0.097643 0.526436 0.214716 0.067 Uiso 1 1 calc R . . . .
C5F C 0.1261(2) 0.4311(2) 0.20519(18) 0.0531(9) Uani 1 1 d D U . . .
H5FA H 0.162383 0.442688 0.175547 0.064 Uiso 1 1 calc R . . . .
H5FB H 0.105024 0.391346 0.188923 0.064 Uiso 1 1 calc R . . . .
C6F C 0.15555(17) 0.41764(18) 0.27157(17) 0.0432(7) Uani 1 1 d D U . . .
H6FA H 0.184654 0.379342 0.270240 0.052 Uiso 1 1 calc R . . . .
H6FB H 0.181864 0.454913 0.286450 0.052 Uiso 1 1 calc R . . . .
N1F N 0.10818(13) 0.39417(12) 0.38360(14) 0.0381(6) Uani 1 1 d D U . . .
N2F N 0.01616(13) 0.45307(13) 0.37721(15) 0.0413(6) Uani 1 1 d D U . . .
O1F O 0.04267(13) 0.40517(11) 0.47444(13) 0.0486(6) Uani 1 1 d D U . . .
C8F C -0.03387(16) 0.49613(16) 0.4028(2) 0.0445(8) Uani 1 1 d D U . . .
H8FA H -0.073205 0.494431 0.374621 0.053 Uiso 1 1 calc R . . . .
H8FB H -0.047519 0.479990 0.445238 0.053 Uiso 1 1 calc R . . . .
C7G C -0.02777(13) 0.60687(15) 0.36200(15) 0.0347(6) Uani 1 1 d D U . . .
C2G C 0.04700(15) 0.58383(14) 0.44236(14) 0.0345(6) Uani 1 1 d D U . . .
H2G H 0.086078 0.569990 0.416461 0.041 Uiso 1 1 calc R . . . .
C1G C 0.03962(15) 0.65624(14) 0.43612(13) 0.0322(6) Uani 1 1 d D U . . .
H1G H 0.006527 0.671393 0.468285 0.039 Uiso 1 1 calc R . . . .
C6G C 0.10465(15) 0.68948(15) 0.44867(14) 0.0347(6) Uani 1 1 d D U . . .
H6GA H 0.099444 0.736663 0.444757 0.042 Uiso 1 1 calc R . . . .
H6GB H 0.138474 0.675082 0.417589 0.042 Uiso 1 1 calc R . . . .
C5G C 0.12565(19) 0.67149(17) 0.51684(16) 0.0445(8) Uani 1 1 d D U . . .
H5GA H 0.170654 0.688543 0.524943 0.053 Uiso 1 1 calc R . . . .
H5GB H 0.095062 0.692195 0.547514 0.053 Uiso 1 1 calc R . . . .
C4G C 0.1257(2) 0.59887(18) 0.52854(17) 0.0487(8) Uani 1 1 d D U . . .
H4GA H 0.135597 0.590728 0.574105 0.058 Uiso 1 1 calc R . . . .
H4GB H 0.161513 0.579090 0.502932 0.058 Uiso 1 1 calc R . . . .
C3G C 0.0596(2) 0.56616(17) 0.51147(16) 0.0464(8) Uani 1 1 d D U . . .
H3GA H 0.062970 0.518929 0.516503 0.056 Uiso 1 1 calc R . . . .
H3GB H 0.023459 0.582209 0.539132 0.056 Uiso 1 1 calc R . . . .
N2G N -0.01366(13) 0.56280(13) 0.40938(14) 0.0379(6) Uani 1 1 d D U . . .
N1G N 0.00993(12) 0.66063(12) 0.37258(12) 0.0316(5) Uani 1 1 d D U . . .
O1G O -0.06747(11) 0.59959(12) 0.31838(13) 0.0440(5) Uani 1 1 d D U . . .
C8G C -0.00886(14) 0.72165(14) 0.34463(15) 0.0335(6) Uani 1 1 d D U . . .
H8GA H -0.043201 0.714468 0.311664 0.040 Uiso 1 1 calc R . . . .
H8GB H -0.027937 0.749777 0.378027 0.040 Uiso 1 1 calc R . . . .
C7H C 0.06029(14) 0.81706(14) 0.32780(14) 0.0331(6) Uani 1 1 d D U . . .
C1H C 0.06965(15) 0.73731(14) 0.25160(13) 0.0333(6) Uani 1 1 d D U . . .
H1H H 0.034050 0.750218 0.220994 0.040 Uiso 1 1 calc R . . . .
C2H C 0.12726(15) 0.78378(15) 0.24434(14) 0.0356(6) Uani 1 1 d D U . . .
H2H H 0.166365 0.766102 0.267791 0.043 Uiso 1 1 calc R . . . .
C3H C 0.1449(2) 0.7900(2) 0.17421(17) 0.0551(10) Uani 1 1 d D U . . .
H3HA H 0.181210 0.821415 0.168251 0.066 Uiso 1 1 calc R . . . .
H3HB H 0.106039 0.804285 0.149185 0.066 Uiso 1 1 calc R . . . .
C4H C 0.1671(2) 0.7222(2) 0.1530(2) 0.0639(12) Uani 1 1 d D U . . .
H4HA H 0.177214 0.723013 0.106745 0.077 Uiso 1 1 calc R . . . .
H4HB H 0.208318 0.710616 0.175866 0.077 Uiso 1 1 calc R . . . .
C5H C 0.1143(2) 0.6700(2) 0.16582(18) 0.0572(10) Uani 1 1 d D U . . .
H5HA H 0.132947 0.627363 0.154943 0.069 Uiso 1 1 calc R . . . .
H5HB H 0.075736 0.677665 0.137649 0.069 Uiso 1 1 calc R . . . .
C6H C 0.09058(17) 0.66915(16) 0.23621(15) 0.0402(7) Uani 1 1 d D U . . .
H6HA H 0.052841 0.639212 0.241446 0.048 Uiso 1 1 calc R . . . .
H6HB H 0.126906 0.655299 0.264811 0.048 Uiso 1 1 calc R . . . .
N1H N 0.04759(12) 0.75293(11) 0.31619(11) 0.0298(5) Uani 1 1 d D U . . .
N2H N 0.10169(13) 0.83875(12) 0.27936(13) 0.0356(5) Uani 1 1 d D U . . .
O1H O 0.03878(13) 0.84882(11) 0.37199(13) 0.0466(6) Uani 1 1 d D U . . .
C8H C 0.13687(16) 0.89877(14) 0.28774(18) 0.0396(7) Uani 1 1 d D U . . .
H8HA H 0.110397 0.926636 0.316328 0.048 Uiso 1 1 calc R . . . .
H8HB H 0.139524 0.920546 0.245806 0.048 Uiso 1 1 calc R . . . .
N1T N 0.76786(12) 0.60555(11) 0.23420(12) 0.0312(5) Uani 1 1 d . U . . .
C1T C 0.73839(16) 0.66616(15) 0.26364(16) 0.0395(7) Uani 1 1 d D U . . .
H1TA H 0.727449 0.696377 0.228683 0.047 Uiso 1 1 calc R . . . .
H1TB H 0.696320 0.654381 0.284894 0.047 Uiso 1 1 calc R . . . .
C2T C 0.78061(19) 0.70062(16) 0.31069(18) 0.0450(8) Uani 1 1 d D U . . .
H2TA H 0.793937 0.669982 0.344493 0.054 Uiso 1 1 calc R . . . .
H2TB H 0.821398 0.715334 0.288916 0.054 Uiso 1 1 calc R . . . .
C3T C 0.7484(2) 0.7567(2) 0.3410(2) 0.0563(9) Uani 1 1 d D U . . .
H3TA H 0.730392 0.784273 0.306587 0.068 Uiso 1 1 calc R . . . .
H3TB H 0.710254 0.740743 0.366073 0.068 Uiso 1 1 calc R . . . .
C4T C 0.7889(3) 0.79756(18) 0.3831(2) 0.0581(10) Uani 1 1 d D U . . .
H4TA H 0.828115 0.812467 0.359926 0.087 Uiso 1 1 calc GR . . . .
H4TB H 0.802704 0.772676 0.420540 0.087 Uiso 1 1 calc GR . . . .
H4TC H 0.762701 0.834729 0.396966 0.087 Uiso 1 1 calc GR . . . .
C5T C 0.82726(16) 0.62302(17) 0.19533(17) 0.0407(7) Uani 1 1 d D U . . .
H5TA H 0.863106 0.636038 0.224869 0.049 Uiso 1 1 calc R . . . .
H5TB H 0.815961 0.661031 0.169042 0.049 Uiso 1 1 calc R . . . .
C6T C 0.85409(18) 0.57119(18) 0.15145(18) 0.0466(8) Uani 1 1 d D U . . .
H6TA H 0.823729 0.566033 0.114707 0.056 Uiso 1 1 calc R . . . .
H6TB H 0.855369 0.529810 0.174794 0.056 Uiso 1 1 calc R . . . .
C7T C 0.92336(18) 0.5867(2) 0.12679(18) 0.0510(9) Uani 1 1 d D U . . .
H7TA H 0.923735 0.631302 0.110275 0.061 Uiso 1 1 calc R . . . .
H7TB H 0.954990 0.584530 0.162827 0.061 Uiso 1 1 calc R . . . .
C8T C 0.9463(2) 0.5424(3) 0.0753(2) 0.0651(11) Uani 1 1 d D U . . .
H8TA H 0.915141 0.544081 0.039456 0.098 Uiso 1 1 calc GR . . . .
H8TB H 0.948316 0.498354 0.091915 0.098 Uiso 1 1 calc GR . . . .
H8TC H 0.990331 0.555569 0.060760 0.098 Uiso 1 1 calc GR . . . .
C9T C 0.78654(16) 0.55772(16) 0.28615(16) 0.0381(6) Uani 1 1 d D U . . .
H9TA H 0.826068 0.574534 0.308587 0.046 Uiso 1 1 calc R . . . .
H9TB H 0.799690 0.516985 0.265227 0.046 Uiso 1 1 calc R . . . .
C10T C 0.73399(17) 0.54209(16) 0.33625(16) 0.0407(7) Uani 1 1 d D U . . .
H10A H 0.714082 0.582544 0.352158 0.049 Uiso 1 1 calc R . . . .
H10B H 0.698390 0.516117 0.316478 0.049 Uiso 1 1 calc R . . . .
C11T C 0.7635(2) 0.50560(18) 0.39111(15) 0.0469(8) Uani 1 1 d D U . . .
H11A H 0.794152 0.534373 0.414408 0.056 Uiso 1 1 calc R . . . .
H11B H 0.789824 0.469349 0.373978 0.056 Uiso 1 1 calc R . . . .
C12T C 0.7135(2) 0.4795(2) 0.43739(19) 0.0567(10) Uani 1 1 d D U . . .
H12A H 0.685854 0.447372 0.415952 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.685567 0.514665 0.453018 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.736543 0.459435 0.473431 0.085 Uiso 1 1 calc GR . . . .
C13T C 0.71365(16) 0.57319(16) 0.19373(16) 0.0401(7) Uani 1 1 d D U . . .
H13A H 0.731639 0.532625 0.176071 0.048 Uiso 1 1 calc R . . . .
H13B H 0.676181 0.561826 0.222035 0.048 Uiso 1 1 calc R . . . .
C14T C 0.68750(19) 0.6133(2) 0.13932(19) 0.0525(9) Uani 1 1 d D U . . .
H14A H 0.671679 0.655020 0.156326 0.063 Uiso 0.545(12) 1 calc R . P A 1
H14B H 0.724105 0.622324 0.109176 0.063 Uiso 0.545(12) 1 calc R . P A 1
H14C H 0.724961 0.634635 0.117347 0.063 Uiso 0.455(12) 1 calc R . P A 2
H14D H 0.658011 0.647262 0.156397 0.063 Uiso 0.455(12) 1 calc R . P A 2
C15T C 0.6342(5) 0.5826(8) 0.1053(5) 0.064(4) Uani 0.545(12) 1 d D U P A 1
H15A H 0.598703 0.573136 0.136468 0.077 Uiso 0.545(12) 1 calc R . P A 1
H15B H 0.650868 0.540816 0.089362 0.077 Uiso 0.545(12) 1 calc R . P A 1
C16T C 0.6042(4) 0.6162(5) 0.0518(4) 0.064(3) Uani 0.545(12) 1 d D U P A 1
H16A H 0.636743 0.620489 0.017296 0.096 Uiso 0.545(12) 1 calc GR . P A 1
H16B H 0.589834 0.659046 0.065522 0.096 Uiso 0.545(12) 1 calc GR . P A 1
H16C H 0.565921 0.591791 0.036399 0.096 Uiso 0.545(12) 1 calc GR . P A 1
C15Y C 0.6491(7) 0.5720(7) 0.0913(8) 0.057(4) Uani 0.455(12) 1 d D U P A 2
H15C H 0.638655 0.600469 0.054731 0.069 Uiso 0.455(12) 1 calc R . P A 2
H15D H 0.680639 0.539415 0.075214 0.069 Uiso 0.455(12) 1 calc R . P A 2
C16Y C 0.5874(5) 0.5372(6) 0.1065(8) 0.084(4) Uani 0.455(12) 1 d D U P A 2
H16D H 0.575575 0.509072 0.070747 0.125 Uiso 0.455(12) 1 calc GR . P A 2
H16E H 0.551608 0.568218 0.113816 0.125 Uiso 0.455(12) 1 calc GR . P A 2
H16F H 0.593978 0.511265 0.144998 0.125 Uiso 0.455(12) 1 calc GR . P A 2
C1SA C 0.5072(3) 0.2561(3) 0.5245(3) 0.0730(16) Uani 0.857(7) 1 d D U P B 1
H1SA H 0.516277 0.244178 0.568878 0.110 Uiso 0.857(7) 1 calc GR . P B 1
H1SB H 0.506334 0.217300 0.497960 0.110 Uiso 0.857(7) 1 calc GR . P B 1
H1SC H 0.464278 0.277895 0.521945 0.110 Uiso 0.857(7) 1 calc GR . P B 1
O1SA O 0.55775(19) 0.29812(16) 0.50223(17) 0.0593(10) Uani 0.857(7) 1 d D U P B
1
H1SD H 0.541972 0.323078 0.474624 0.089 Uiso 0.857(7) 1 calc GR . P B 1
O1SB O 0.4772(8) 0.1991(7) 0.4770(6) 0.034(4) Uani 0.143(7) 1 d D U P B 2
H1SE H 0.513978 0.213050 0.489592 0.051 Uiso 0.143(7) 1 calc GR . P B 2
C1SB C 0.4305(13) 0.2068(10) 0.5247(14) 0.052(7) Uani 0.143(7) 1 d D U P B 2
H1SF H 0.453012 0.215299 0.565314 0.078 Uiso 0.143(7) 1 calc GR . P B 2
H1SG H 0.404018 0.167515 0.528494 0.078 Uiso 0.143(7) 1 calc GR . P B 2
H1SH H 0.401543 0.243083 0.514196 0.078 Uiso 0.143(7) 1 calc GR . P B 2
C2S C 0.7309(3) 0.3035(2) 0.4904(3) 0.0704(13) Uani 1 1 d D U . . .
H2SA H 0.725794 0.334207 0.455266 0.106 Uiso 1 1 calc GR . . . .
H2SB H 0.721714 0.259922 0.474859 0.106 Uiso 1 1 calc GR . . . .
H2SC H 0.776312 0.305515 0.506769 0.106 Uiso 1 1 calc GR . . . .
O2S O 0.6875(2) 0.3185(3) 0.53811(18) 0.1007(16) Uani 1 1 d D U . . .
H2S H 0.650664 0.301436 0.530543 0.151 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.2610(5) 0.6160(5) 0.3255(5) 0.065(2) Uani 0.293(4) 1 d D U P C 1
O1XA O 0.2429(10) 0.6810(7) 0.3318(11) 0.063(4) Uani 0.293(4) 1 d D U P C 1
O2XA O 0.2539(9) 0.5947(10) 0.2601(7) 0.084(4) Uani 0.293(4) 1 d D U P C 1
O3XA O 0.3287(6) 0.6082(9) 0.3409(9) 0.092(4) Uani 0.293(4) 1 d D U P C 1
O4XA O 0.2168(9) 0.5755(9) 0.3610(9) 0.090(4) Uani 0.293(4) 1 d D U P C 1
Cl1C Cl 0.2663(6) 0.6036(6) 0.3586(6) 0.063(2) Uani 0.221(4) 1 d D U P D 3
O1XC O 0.1993(7) 0.6012(11) 0.3372(12) 0.085(4) Uani 0.221(4) 1 d D U P D 3
O2XC O 0.3107(10) 0.6343(11) 0.3154(10) 0.093(4) Uani 0.221(4) 1 d D U P D 3
O3XC O 0.2708(11) 0.6347(9) 0.4197(8) 0.072(4) Uani 0.221(4) 1 d D U P D 3
O4XC O 0.2852(10) 0.5372(7) 0.3610(13) 0.073(4) Uani 0.221(4) 1 d D U P D 3
Cl1B Cl 0.2687(5) 0.6248(4) 0.3536(6) 0.0554(18) Uani 0.250(4) 1 d D U P E 2
O1XB O 0.2318(12) 0.6810(9) 0.3407(14) 0.065(5) Uani 0.250(4) 1 d D U P E 2
O2XB O 0.3355(5) 0.6354(8) 0.3317(8) 0.057(3) Uani 0.250(4) 1 d D U P E 2
O3XB O 0.2387(10) 0.5749(9) 0.3176(10) 0.098(4) Uani 0.250(4) 1 d D U P E 2
O4XB O 0.2675(12) 0.6086(10) 0.4201(7) 0.088(5) Uani 0.250(4) 1 d D U P E 2
Cl1D Cl 0.2598(5) 0.5974(5) 0.3350(7) 0.059(2) Uani 0.237(4) 1 d D U P F 4
O1XD O 0.1927(6) 0.5767(8) 0.3444(9) 0.055(3) Uani 0.237(4) 1 d D U P F 4
O2XD O 0.2724(11) 0.6050(12) 0.2681(8) 0.079(5) Uani 0.237(4) 1 d D U P F 4
O3XD O 0.3028(8) 0.5502(9) 0.3611(12) 0.077(5) Uani 0.237(4) 1 d D U P F 4
O4XD O 0.2683(11) 0.6570(8) 0.3667(11) 0.091(4) Uani 0.237(4) 1 d D U P F 4


_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
C7A N2A 1.385(4) . ?
C7A N1A 1.382(4) . ?
C7A O1A 1.221(4) . ?
C2A H2A 1.0000 . ?
C2A C1A 1.513(5) . ?
C2A C3A 1.503(5) . ?
C2A N2A 1.475(4) . ?
C1A H1A 1.0000 . ?
C1A C6A 1.512(5) . ?
C1A N1A 1.454(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C5A 1.534(6) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C4A 1.534(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.536(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
N2A C8H 1.449(4) . ?
N1A C8A 1.444(4) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A N1B 1.439(4) . ?
C7B N1B 1.381(4) . ?
C7B N2B 1.376(4) . ?
C7B O1B 1.228(4) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.519(4) . ?
C1B C6B 1.511(4) . ?
C1B N1B 1.464(5) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.514(5) . ?
C2B N2B 1.462(4) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.539(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.528(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.536(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
N2B C8B 1.450(4) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B N2C 1.451(4) . ?
C7C N2C 1.385(4) . ?
C7C N1C 1.376(4) . ?
C7C O1C 1.221(4) . ?
C2C H2C 1.0000 . ?
C2C C1C 1.519(4) . ?
C2C C3C 1.510(4) . ?
C2C N2C 1.469(4) . ?
C1C H1C 1.0000 . ?
C1C C6C 1.513(4) . ?
C1C N1C 1.459(4) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C5C 1.542(4) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C4C 1.534(5) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C3C 1.546(5) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
N1C C8C 1.446(4) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C N1D 1.446(4) . ?
C7D N1D 1.366(4) . ?
C7D N2D 1.374(4) . ?
C7D O1D 1.235(4) . ?
C1D H1D 1.0000 . ?
C1D C2D 1.518(4) . ?
C1D C6D 1.508(4) . ?
C1D N1D 1.462(4) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.512(4) . ?
C2D N2D 1.461(4) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.539(5) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.534(5) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.543(4) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
N2D C8D 1.448(4) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D N2E 1.451(4) . ?
C7E N2E 1.382(4) . ?
C7E N1E 1.371(4) . ?
C7E O1E 1.228(4) . ?
C2E H2E 1.0000 . ?
C2E C1E 1.515(4) . ?
C2E C3E 1.521(4) . ?
C2E N2E 1.467(3) . ?
C1E H1E 1.0000 . ?
C1E C6E 1.519(4) . ?
C1E N1E 1.456(4) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C6E C5E 1.536(5) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C4E 1.530(5) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C3E 1.541(4) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
N1E C8E 1.447(4) . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
C8E N1F 1.448(4) . ?
C7F N1F 1.386(4) . ?
C7F N2F 1.385(4) . ?
C7F O1F 1.222(4) . ?
C1F H1F 1.0000 . ?
C1F C2F 1.519(4) . ?
C1F C6F 1.525(5) . ?
C1F N1F 1.458(5) . ?
C2F H2F 1.0000 . ?
C2F C3F 1.515(5) . ?
C2F N2F 1.466(4) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.543(6) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C4F C5F 1.530(5) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C6F 1.538(5) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
N2F C8F 1.452(4) . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C8F N2G 1.452(4) . ?
C7G N2G 1.381(4) . ?
C7G N1G 1.370(4) . ?
C7G O1G 1.225(4) . ?
C2G H2G 1.0000 . ?
C2G C1G 1.518(4) . ?
C2G C3G 1.516(4) . ?
C2G N2G 1.473(4) . ?
C1G H1G 1.0000 . ?
C1G C6G 1.507(4) . ?
C1G N1G 1.463(4) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C6G C5G 1.536(4) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C4G 1.530(5) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C4G C3G 1.540(6) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
N1G C8G 1.448(4) . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
C8G N1H 1.441(4) . ?
C7H N1H 1.379(4) . ?
C7H N2H 1.390(4) . ?
C7H O1H 1.217(4) . ?
C1H H1H 1.0000 . ?
C1H C2H 1.520(4) . ?
C1H C6H 1.514(4) . ?
C1H N1H 1.461(3) . ?
C2H H2H 1.0000 . ?
C2H C3H 1.518(4) . ?
C2H N2H 1.453(4) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3H C4H 1.545(6) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C4H C5H 1.544(5) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C5H C6H 1.551(4) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
N2H C8H 1.447(4) . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
N1T C1T 1.524(4) . ?
N1T C5T 1.495(4) . ?
N1T C9T 1.522(4) . ?
N1T C13T 1.540(4) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.487(5) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.478(5) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.473(6) . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.517(5) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.525(5) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.492(6) . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.528(4) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C10T C11T 1.501(5) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C11T C12T 1.501(5) . ?
C12T H12A 0.9800 . ?
C12T H12B 0.9800 . ?
C12T H12C 0.9800 . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C13T C14T 1.508(5) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C14T H14C 0.9900 . ?
C14T H14D 0.9900 . ?
C14T C15T 1.440(12) . ?
C14T C15Y 1.534(16) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C15T C16T 1.454(14) . ?
C16T H16A 0.9800 . ?
C16T H16B 0.9800 . ?
C16T H16C 0.9800 . ?
C15Y H15C 0.9900 . ?
C15Y H15D 0.9900 . ?
C15Y C16Y 1.475(15) . ?
C16Y H16D 0.9800 . ?
C16Y H16E 0.9800 . ?
C16Y H16F 0.9800 . ?
C1SA H1SA 0.9800 . ?
C1SA H1SB 0.9800 . ?
C1SA H1SC 0.9800 . ?
C1SA O1SA 1.421(7) . ?
O1SA H1SD 0.8400 . ?
O1SB H1SE 0.8400 . ?
O1SB C1SB 1.384(18) . ?
C1SB H1SF 0.9800 . ?
C1SB H1SG 0.9800 . ?
C1SB H1SH 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S O2S 1.365(7) . ?
O2S H2S 0.8400 . ?
Cl1A O1XA 1.407(11) . ?
Cl1A O2XA 1.446(11) . ?
Cl1A O3XA 1.413(11) . ?
Cl1A O4XA 1.435(12) . ?
Cl1C O1XC 1.425(12) . ?
Cl1C O2XC 1.425(12) . ?
Cl1C O3XC 1.437(12) . ?
Cl1C O4XC 1.435(12) . ?
Cl1B O1XB 1.412(11) . ?
Cl1B O2XB 1.442(11) . ?
Cl1B O3XB 1.420(12) . ?
Cl1B O4XB 1.434(12) . ?
Cl1D O1XD 1.435(11) . ?
Cl1D O2XD 1.434(12) . ?
Cl1D O3XD 1.420(12) . ?
Cl1D O4XD 1.416(12) . ?

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
N1A C7A N2A 108.2(3) . . ?
O1A C7A N2A 125.9(3) . . ?
O1A C7A N1A 125.9(3) . . ?
C1A C2A H2A 108.7 . . ?
C3A C2A H2A 108.7 . . ?
C3A C2A C1A 110.1(3) . . ?
N2A C2A H2A 108.7 . . ?
N2A C2A C1A 100.1(3) . . ?
N2A C2A C3A 119.8(3) . . ?
C2A C1A H1A 107.9 . . ?
C6A C1A C2A 111.1(3) . . ?
C6A C1A H1A 107.9 . . ?
N1A C1A C2A 101.5(3) . . ?
N1A C1A H1A 107.9 . . ?
N1A C1A C6A 119.9(3) . . ?
C1A C6A H6AA 110.7 . . ?
C1A C6A H6AB 110.7 . . ?
C1A C6A C5A 105.1(3) . . ?
H6AA C6A H6AB 108.8 . . ?
C5A C6A H6AA 110.7 . . ?
C5A C6A H6AB 110.7 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C4A C5A C6A 112.9(3) . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C5A C4A H4AA 108.8 . . ?
C5A C4A H4AB 108.8 . . ?
C5A C4A C3A 113.9(4) . . ?
H4AA C4A H4AB 107.7 . . ?
C3A C4A H4AA 108.8 . . ?
C3A C4A H4AB 108.8 . . ?
C2A C3A C4A 106.1(3) . . ?
C2A C3A H3AA 110.5 . . ?
C2A C3A H3AB 110.5 . . ?
C4A C3A H3AA 110.5 . . ?
C4A C3A H3AB 110.5 . . ?
H3AA C3A H3AB 108.7 . . ?
C7A N2A C2A 108.3(2) . . ?
C7A N2A C8H 120.1(3) . . ?
C8H N2A C2A 123.6(3) . . ?
C7A N1A C1A 108.4(3) . . ?
C7A N1A C8A 120.2(3) . . ?
C8A N1A C1A 122.1(3) . . ?
N1A C8A H8AA 109.2 . . ?
N1A C8A H8AB 109.2 . . ?
H8AA C8A H8AB 107.9 . . ?
N1B C8A N1A 112.0(3) . . ?
N1B C8A H8AA 109.2 . . ?
N1B C8A H8AB 109.2 . . ?
N2B C7B N1B 107.8(3) . . ?
O1B C7B N1B 125.6(3) . . ?
O1B C7B N2B 126.5(3) . . ?
C2B C1B H1B 108.2 . . ?
C6B C1B H1B 108.2 . . ?
C6B C1B C2B 110.6(3) . . ?
N1B C1B H1B 108.2 . . ?
N1B C1B C2B 100.8(2) . . ?
N1B C1B C6B 120.3(3) . . ?
C1B C2B H2B 108.3 . . ?
C3B C2B C1B 109.7(3) . . ?
C3B C2B H2B 108.3 . . ?
N2B C2B C1B 100.6(2) . . ?
N2B C2B H2B 108.3 . . ?
N2B C2B C3B 120.8(3) . . ?
C2B C3B H3BA 110.5 . . ?
C2B C3B H3BB 110.5 . . ?
C2B C3B C4B 106.0(3) . . ?
H3BA C3B H3BB 108.7 . . ?
C4B C3B H3BA 110.5 . . ?
C4B C3B H3BB 110.5 . . ?
C3B C4B H4BA 108.8 . . ?
C3B C4B H4BB 108.8 . . ?
H4BA C4B H4BB 107.7 . . ?
C5B C4B C3B 113.8(3) . . ?
C5B C4B H4BA 108.8 . . ?
C5B C4B H4BB 108.8 . . ?
C4B C5B H5BA 108.8 . . ?
C4B C5B H5BB 108.8 . . ?
C4B C5B C6B 113.7(3) . . ?
H5BA C5B H5BB 107.7 . . ?
C6B C5B H5BA 108.8 . . ?
C6B C5B H5BB 108.8 . . ?
C1B C6B C5B 106.1(3) . . ?
C1B C6B H6BA 110.5 . . ?
C1B C6B H6BB 110.5 . . ?
C5B C6B H6BA 110.5 . . ?
C5B C6B H6BB 110.5 . . ?
H6BA C6B H6BB 108.7 . . ?
C8A N1B C1B 121.0(3) . . ?
C7B N1B C8A 120.5(3) . . ?
C7B N1B C1B 108.8(3) . . ?
C7B N2B C2B 109.4(2) . . ?
C7B N2B C8B 119.8(3) . . ?
C8B N2B C2B 124.3(3) . . ?
N2B C8B H8BA 108.4 . . ?
N2B C8B H8BB 108.4 . . ?
N2B C8B N2C 115.4(2) . . ?
H8BA C8B H8BB 107.5 . . ?
N2C C8B H8BA 108.4 . . ?
N2C C8B H8BB 108.4 . . ?
N1C C7C N2C 108.0(2) . . ?
O1C C7C N2C 125.8(3) . . ?
O1C C7C N1C 126.2(3) . . ?
C1C C2C H2C 108.2 . . ?
C3C C2C H2C 108.2 . . ?
C3C C2C C1C 110.1(2) . . ?
N2C C2C H2C 108.2 . . ?
N2C C2C C1C 100.5(2) . . ?
N2C C2C C3C 120.8(2) . . ?
C2C C1C H1C 108.5 . . ?
C6C C1C C2C 110.8(2) . . ?
C6C C1C H1C 108.5 . . ?
N1C C1C C2C 100.2(2) . . ?
N1C C1C H1C 108.5 . . ?
N1C C1C C6C 119.7(2) . . ?
C1C C6C H6CA 110.4 . . ?
C1C C6C H6CB 110.4 . . ?
C1C C6C C5C 106.7(2) . . ?
H6CA C6C H6CB 108.6 . . ?
C5C C6C H6CA 110.4 . . ?
C5C C6C H6CB 110.4 . . ?
C6C C5C H5CA 109.0 . . ?
C6C C5C H5CB 109.0 . . ?
H5CA C5C H5CB 107.8 . . ?
C4C C5C C6C 113.1(3) . . ?
C4C C5C H5CA 109.0 . . ?
C4C C5C H5CB 109.0 . . ?
C5C C4C H4CA 109.1 . . ?
C5C C4C H4CB 109.1 . . ?
C5C C4C C3C 112.5(3) . . ?
H4CA C4C H4CB 107.8 . . ?
C3C C4C H4CA 109.1 . . ?
C3C C4C H4CB 109.1 . . ?
C2C C3C C4C 105.8(2) . . ?
C2C C3C H3CA 110.6 . . ?
C2C C3C H3CB 110.6 . . ?
C4C C3C H3CA 110.6 . . ?
C4C C3C H3CB 110.6 . . ?
H3CA C3C H3CB 108.7 . . ?
C8B N2C C2C 124.7(2) . . ?
C7C N2C C8B 120.4(3) . . ?
C7C N2C C2C 107.8(2) . . ?
C7C N1C C1C 109.1(2) . . ?
C7C N1C C8C 120.6(2) . . ?
C8C N1C C1C 123.1(2) . . ?
N1C C8C H8CA 109.5 . . ?
N1C C8C H8CB 109.5 . . ?
N1C C8C N1D 110.9(2) . . ?
H8CA C8C H8CB 108.0 . . ?
N1D C8C H8CA 109.5 . . ?
N1D C8C H8CB 109.5 . . ?
N1D C7D N2D 108.1(2) . . ?
O1D C7D N1D 125.1(3) . . ?
O1D C7D N2D 126.8(3) . . ?
C2D C1D H1D 108.6 . . ?
C6D C1D H1D 108.6 . . ?
C6D C1D C2D 110.9(2) . . ?
N1D C1D H1D 108.6 . . ?
N1D C1D C2D 99.6(2) . . ?
N1D C1D C6D 120.0(2) . . ?
C1D C2D H2D 108.4 . . ?
C3D C2D C1D 110.2(2) . . ?
C3D C2D H2D 108.4 . . ?
N2D C2D C1D 100.4(2) . . ?
N2D C2D H2D 108.4 . . ?
N2D C2D C3D 120.4(2) . . ?
C2D C3D H3DA 110.7 . . ?
C2D C3D H3DB 110.7 . . ?
C2D C3D C4D 105.5(2) . . ?
H3DA C3D H3DB 108.8 . . ?
C4D C3D H3DA 110.7 . . ?
C4D C3D H3DB 110.7 . . ?
C3D C4D H4DA 109.1 . . ?
C3D C4D H4DB 109.1 . . ?
H4DA C4D H4DB 107.8 . . ?
C5D C4D C3D 112.5(3) . . ?
C5D C4D H4DA 109.1 . . ?
C5D C4D H4DB 109.1 . . ?
C4D C5D H5DA 109.1 . . ?
C4D C5D H5DB 109.1 . . ?
C4D C5D C6D 112.4(3) . . ?
H5DA C5D H5DB 107.9 . . ?
C6D C5D H5DA 109.1 . . ?
C6D C5D H5DB 109.1 . . ?
C1D C6D C5D 106.2(3) . . ?
C1D C6D H6DA 110.5 . . ?
C1D C6D H6DB 110.5 . . ?
C5D C6D H6DA 110.5 . . ?
C5D C6D H6DB 110.5 . . ?
H6DA C6D H6DB 108.7 . . ?
C8C N1D C1D 123.2(2) . . ?
C7D N1D C8C 121.3(2) . . ?
C7D N1D C1D 108.8(2) . . ?
C7D N2D C2D 108.2(2) . . ?
C7D N2D C8D 121.5(3) . . ?
C8D N2D C2D 124.1(2) . . ?
N2D C8D H8DA 108.5 . . ?
N2D C8D H8DB 108.5 . . ?
N2D C8D N2E 115.1(2) . . ?
H8DA C8D H8DB 107.5 . . ?
N2E C8D H8DA 108.5 . . ?
N2E C8D H8DB 108.5 . . ?
N1E C7E N2E 107.7(2) . . ?
O1E C7E N2E 126.0(3) . . ?
O1E C7E N1E 126.3(3) . . ?
C1E C2E H2E 108.6 . . ?
C1E C2E C3E 110.0(2) . . ?
C3E C2E H2E 108.6 . . ?
N2E C2E H2E 108.6 . . ?
N2E C2E C1E 100.0(2) . . ?
N2E C2E C3E 120.4(2) . . ?
C2E C1E H1E 108.3 . . ?
C2E C1E C6E 110.6(2) . . ?
C6E C1E H1E 108.3 . . ?
N1E C1E C2E 100.5(2) . . ?
N1E C1E H1E 108.3 . . ?
N1E C1E C6E 120.1(3) . . ?
C1E C6E H6EA 110.5 . . ?
C1E C6E H6EB 110.5 . . ?
C1E C6E C5E 106.4(3) . . ?
H6EA C6E H6EB 108.6 . . ?
C5E C6E H6EA 110.5 . . ?
C5E C6E H6EB 110.5 . . ?
C6E C5E H5EA 109.0 . . ?
C6E C5E H5EB 109.0 . . ?
H5EA C5E H5EB 107.8 . . ?
C4E C5E C6E 113.0(3) . . ?
C4E C5E H5EA 109.0 . . ?
C4E C5E H5EB 109.0 . . ?
C5E C4E H4EA 108.8 . . ?
C5E C4E H4EB 108.8 . . ?
C5E C4E C3E 113.7(3) . . ?
H4EA C4E H4EB 107.7 . . ?
C3E C4E H4EA 108.8 . . ?
C3E C4E H4EB 108.8 . . ?
C2E C3E C4E 105.9(3) . . ?
C2E C3E H3EA 110.6 . . ?
C2E C3E H3EB 110.6 . . ?
C4E C3E H3EA 110.6 . . ?
C4E C3E H3EB 110.6 . . ?
H3EA C3E H3EB 108.7 . . ?
C8D N2E C2E 123.6(2) . . ?
C7E N2E C8D 120.7(2) . . ?
C7E N2E C2E 108.5(2) . . ?
C7E N1E C1E 109.0(2) . . ?
C7E N1E C8E 121.6(3) . . ?
C8E N1E C1E 121.0(3) . . ?
N1E C8E H8EA 109.4 . . ?
N1E C8E H8EB 109.4 . . ?
N1E C8E N1F 111.2(2) . . ?
H8EA C8E H8EB 108.0 . . ?
N1F C8E H8EA 109.4 . . ?
N1F C8E H8EB 109.4 . . ?
N2F C7F N1F 107.1(3) . . ?
O1F C7F N1F 126.3(3) . . ?
O1F C7F N2F 126.6(3) . . ?
C2F C1F H1F 108.7 . . ?
C2F C1F C6F 109.6(3) . . ?
C6F C1F H1F 108.7 . . ?
N1F C1F H1F 108.7 . . ?
N1F C1F C2F 100.6(3) . . ?
N1F C1F C6F 119.8(3) . . ?
C1F C2F H2F 108.6 . . ?
C3F C2F C1F 109.2(3) . . ?
C3F C2F H2F 108.6 . . ?
N2F C2F C1F 100.4(3) . . ?
N2F C2F H2F 108.6 . . ?
N2F C2F C3F 120.6(3) . . ?
C2F C3F H3FA 110.5 . . ?
C2F C3F H3FB 110.5 . . ?
C2F C3F C4F 106.0(3) . . ?
H3FA C3F H3FB 108.7 . . ?
C4F C3F H3FA 110.5 . . ?
C4F C3F H3FB 110.5 . . ?
C3F C4F H4FA 108.9 . . ?
C3F C4F H4FB 108.9 . . ?
H4FA C4F H4FB 107.7 . . ?
C5F C4F C3F 113.4(3) . . ?
C5F C4F H4FA 108.9 . . ?
C5F C4F H4FB 108.9 . . ?
C4F C5F H5FA 109.0 . . ?
C4F C5F H5FB 109.0 . . ?
C4F C5F C6F 112.8(3) . . ?
H5FA C5F H5FB 107.8 . . ?
C6F C5F H5FA 109.0 . . ?
C6F C5F H5FB 109.0 . . ?
C1F C6F C5F 106.2(3) . . ?
C1F C6F H6FA 110.5 . . ?
C1F C6F H6FB 110.5 . . ?
C5F C6F H6FA 110.5 . . ?
C5F C6F H6FB 110.5 . . ?
H6FA C6F H6FB 108.7 . . ?
C8E N1F C1F 121.9(3) . . ?
C7F N1F C8E 120.6(3) . . ?
C7F N1F C1F 109.3(3) . . ?
C7F N2F C2F 109.0(2) . . ?
C7F N2F C8F 119.9(3) . . ?
C8F N2F C2F 123.9(3) . . ?
N2F C8F H8FA 108.4 . . ?
N2F C8F H8FB 108.4 . . ?
H8FA C8F H8FB 107.5 . . ?
N2G C8F N2F 115.4(3) . . ?
N2G C8F H8FA 108.4 . . ?
N2G C8F H8FB 108.4 . . ?
N1G C7G N2G 108.1(3) . . ?
O1G C7G N2G 126.1(3) . . ?
O1G C7G N1G 125.8(3) . . ?
C1G C2G H2G 108.4 . . ?
C3G C2G H2G 108.4 . . ?
C3G C2G C1G 109.8(3) . . ?
N2G C2G H2G 108.4 . . ?
N2G C2G C1G 99.9(2) . . ?
N2G C2G C3G 121.1(3) . . ?
C2G C1G H1G 108.7 . . ?
C6G C1G C2G 110.7(2) . . ?
C6G C1G H1G 108.7 . . ?
N1G C1G C2G 100.4(2) . . ?
N1G C1G H1G 108.7 . . ?
N1G C1G C6G 119.2(2) . . ?
C1G C6G H6GA 110.3 . . ?
C1G C6G H6GB 110.3 . . ?
C1G C6G C5G 106.9(3) . . ?
H6GA C6G H6GB 108.6 . . ?
C5G C6G H6GA 110.3 . . ?
C5G C6G H6GB 110.3 . . ?
C6G C5G H5GA 109.0 . . ?
C6G C5G H5GB 109.0 . . ?
H5GA C5G H5GB 107.8 . . ?
C4G C5G C6G 112.9(3) . . ?
C4G C5G H5GA 109.0 . . ?
C4G C5G H5GB 109.0 . . ?
C5G C4G H4GA 108.9 . . ?
C5G C4G H4GB 108.9 . . ?
C5G C4G C3G 113.5(3) . . ?
H4GA C4G H4GB 107.7 . . ?
C3G C4G H4GA 108.9 . . ?
C3G C4G H4GB 108.9 . . ?
C2G C3G C4G 105.1(3) . . ?
C2G C3G H3GA 110.7 . . ?
C2G C3G H3GB 110.7 . . ?
C4G C3G H3GA 110.7 . . ?
C4G C3G H3GB 110.7 . . ?
H3GA C3G H3GB 108.8 . . ?
C8F N2G C2G 124.2(3) . . ?
C7G N2G C8F 120.5(3) . . ?
C7G N2G C2G 108.2(2) . . ?
C7G N1G C1G 108.9(2) . . ?
C7G N1G C8G 120.2(2) . . ?
C8G N1G C1G 122.0(2) . . ?
N1G C8G H8GA 109.5 . . ?
N1G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 108.1 . . ?
N1H C8G N1G 110.8(2) . . ?
N1H C8G H8GA 109.5 . . ?
N1H C8G H8GB 109.5 . . ?
N1H C7H N2H 107.3(2) . . ?
O1H C7H N1H 126.3(3) . . ?
O1H C7H N2H 126.4(3) . . ?
C2H C1H H1H 108.4 . . ?
C6H C1H H1H 108.4 . . ?
C6H C1H C2H 111.1(3) . . ?
N1H C1H H1H 108.4 . . ?
N1H C1H C2H 100.6(2) . . ?
N1H C1H C6H 119.4(2) . . ?
C1H C2H H2H 108.8 . . ?
C3H C2H C1H 109.3(3) . . ?
C3H C2H H2H 108.8 . . ?
N2H C2H C1H 100.2(2) . . ?
N2H C2H H2H 108.8 . . ?
N2H C2H C3H 120.4(3) . . ?
C2H C3H H3HA 110.6 . . ?
C2H C3H H3HB 110.6 . . ?
C2H C3H C4H 105.7(3) . . ?
H3HA C3H H3HB 108.7 . . ?
C4H C3H H3HA 110.6 . . ?
C4H C3H H3HB 110.6 . . ?
C3H C4H H4HA 109.0 . . ?
C3H C4H H4HB 109.0 . . ?
H4HA C4H H4HB 107.8 . . ?
C5H C4H C3H 113.0(3) . . ?
C5H C4H H4HA 109.0 . . ?
C5H C4H H4HB 109.0 . . ?
C4H C5H H5HA 109.0 . . ?
C4H C5H H5HB 109.0 . . ?
C4H C5H C6H 112.8(3) . . ?
H5HA C5H H5HB 107.8 . . ?
C6H C5H H5HA 109.0 . . ?
C6H C5H H5HB 109.0 . . ?
C1H C6H C5H 106.1(3) . . ?
C1H C6H H6HA 110.5 . . ?
C1H C6H H6HB 110.5 . . ?
C5H C6H H6HA 110.5 . . ?
C5H C6H H6HB 110.5 . . ?
H6HA C6H H6HB 108.7 . . ?
C8G N1H C1H 121.6(2) . . ?
C7H N1H C8G 120.7(2) . . ?
C7H N1H C1H 108.7(2) . . ?
C7H N2H C2H 109.1(2) . . ?
C7H N2H C8H 119.1(3) . . ?
C8H N2H C2H 124.4(2) . . ?
N2A C8H H8HA 108.3 . . ?
N2A C8H H8HB 108.3 . . ?
N2H C8H N2A 116.1(2) . . ?
N2H C8H H8HA 108.3 . . ?
N2H C8H H8HB 108.3 . . ?
H8HA C8H H8HB 107.4 . . ?
C1T N1T C13T 107.9(2) . . ?
C5T N1T C1T 109.4(2) . . ?
C5T N1T C9T 110.5(2) . . ?
C5T N1T C13T 112.1(2) . . ?
C9T N1T C1T 110.3(2) . . ?
C9T N1T C13T 106.5(2) . . ?
N1T C1T H1TA 108.2 . . ?
N1T C1T H1TB 108.2 . . ?
H1TA C1T H1TB 107.4 . . ?
C2T C1T N1T 116.3(3) . . ?
C2T C1T H1TA 108.2 . . ?
C2T C1T H1TB 108.2 . . ?
C1T C2T H2TA 108.7 . . ?
C1T C2T H2TB 108.7 . . ?
H2TA C2T H2TB 107.6 . . ?
C3T C2T C1T 114.4(3) . . ?
C3T C2T H2TA 108.7 . . ?
C3T C2T H2TB 108.7 . . ?
C2T C3T H3TA 107.8 . . ?
C2T C3T H3TB 107.8 . . ?
H3TA C3T H3TB 107.2 . . ?
C4T C3T C2T 117.9(4) . . ?
C4T C3T H3TA 107.8 . . ?
C4T C3T H3TB 107.8 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
N1T C5T H5TA 108.2 . . ?
N1T C5T H5TB 108.2 . . ?
N1T C5T C6T 116.4(3) . . ?
H5TA C5T H5TB 107.3 . . ?
C6T C5T H5TA 108.2 . . ?
C6T C5T H5TB 108.2 . . ?
C5T C6T H6TA 109.1 . . ?
C5T C6T H6TB 109.1 . . ?
C5T C6T C7T 112.5(3) . . ?
H6TA C6T H6TB 107.8 . . ?
C7T C6T H6TA 109.1 . . ?
C7T C6T H6TB 109.1 . . ?
C6T C7T H7TA 108.9 . . ?
C6T C7T H7TB 108.9 . . ?
H7TA C7T H7TB 107.7 . . ?
C8T C7T C6T 113.5(4) . . ?
C8T C7T H7TA 108.9 . . ?
C8T C7T H7TB 108.9 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
N1T C9T H9TA 108.0 . . ?
N1T C9T H9TB 108.0 . . ?
N1T C9T C10T 117.3(3) . . ?
H9TA C9T H9TB 107.2 . . ?
C10T C9T H9TA 108.0 . . ?
C10T C9T H9TB 108.0 . . ?
C9T C10T H10A 109.4 . . ?
C9T C10T H10B 109.4 . . ?
H10A C10T H10B 108.0 . . ?
C11T C10T C9T 111.0(3) . . ?
C11T C10T H10A 109.4 . . ?
C11T C10T H10B 109.4 . . ?
C10T C11T H11A 108.7 . . ?
C10T C11T H11B 108.7 . . ?
C10T C11T C12T 114.3(4) . . ?
H11A C11T H11B 107.6 . . ?
C12T C11T H11A 108.7 . . ?
C12T C11T H11B 108.7 . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12B 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
N1T C13T H13A 108.5 . . ?
N1T C13T H13B 108.5 . . ?
H13A C13T H13B 107.5 . . ?
C14T C13T N1T 115.0(3) . . ?
C14T C13T H13A 108.5 . . ?
C14T C13T H13B 108.5 . . ?
C13T C14T H14A 109.0 . . ?
C13T C14T H14B 109.0 . . ?
C13T C14T H14C 109.4 . . ?
C13T C14T H14D 109.4 . . ?
C13T C14T C15Y 111.3(6) . . ?
H14A C14T H14B 107.8 . . ?
H14C C14T H14D 108.0 . . ?
C15T C14T C13T 113.0(7) . . ?
C15T C14T H14A 109.0 . . ?
C15T C14T H14B 109.0 . . ?
C15Y C14T H14C 109.4 . . ?
C15Y C14T H14D 109.4 . . ?
C14T C15T H15A 107.6 . . ?
C14T C15T H15B 107.6 . . ?
C14T C15T C16T 118.7(11) . . ?
H15A C15T H15B 107.1 . . ?
C16T C15T H15A 107.6 . . ?
C16T C15T H15B 107.6 . . ?
C15T C16T H16A 109.5 . . ?
C15T C16T H16B 109.5 . . ?
C15T C16T H16C 109.5 . . ?
H16A C16T H16B 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?
C14T C15Y H15C 106.3 . . ?
C14T C15Y H15D 106.3 . . ?
H15C C15Y H15D 106.4 . . ?
C16Y C15Y C14T 124.1(13) . . ?
C16Y C15Y H15C 106.3 . . ?
C16Y C15Y H15D 106.3 . . ?
C15Y C16Y H16D 109.5 . . ?
C15Y C16Y H16E 109.5 . . ?
C15Y C16Y H16F 109.5 . . ?
H16D C16Y H16E 109.5 . . ?
H16D C16Y H16F 109.5 . . ?
H16E C16Y H16F 109.5 . . ?
H1SA C1SA H1SB 109.5 . . ?
H1SA C1SA H1SC 109.5 . . ?
H1SB C1SA H1SC 109.5 . . ?
O1SA C1SA H1SA 109.5 . . ?
O1SA C1SA H1SB 109.5 . . ?
O1SA C1SA H1SC 109.5 . . ?
C1SA O1SA H1SD 109.5 . . ?
C1SB O1SB H1SE 109.5 . . ?
O1SB C1SB H1SF 109.5 . . ?
O1SB C1SB H1SG 109.5 . . ?
O1SB C1SB H1SH 109.5 . . ?
H1SF C1SB H1SG 109.5 . . ?
H1SF C1SB H1SH 109.5 . . ?
H1SG C1SB H1SH 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O1XA Cl1A O2XA 110.9(12) . . ?
O1XA Cl1A O3XA 109.9(13) . . ?
O1XA Cl1A O4XA 110.7(12) . . ?
O3XA Cl1A O2XA 106.1(11) . . ?
O3XA Cl1A O4XA 114.6(13) . . ?
O4XA Cl1A O2XA 104.5(12) . . ?
O1XC Cl1C O2XC 114.5(14) . . ?
O1XC Cl1C O3XC 110.9(13) . . ?
O1XC Cl1C O4XC 103.2(13) . . ?
O2XC Cl1C O3XC 108.9(14) . . ?
O2XC Cl1C O4XC 106.6(13) . . ?
O4XC Cl1C O3XC 112.6(14) . . ?
O1XB Cl1B O2XB 107.8(12) . . ?
O1XB Cl1B O3XB 106.2(14) . . ?
O1XB Cl1B O4XB 111.8(14) . . ?
O3XB Cl1B O2XB 109.9(12) . . ?
O3XB Cl1B O4XB 109.7(13) . . ?
O4XB Cl1B O2XB 111.2(12) . . ?
O2XD Cl1D O1XD 109.6(12) . . ?
O3XD Cl1D O1XD 108.5(12) . . ?
O3XD Cl1D O2XD 110.2(14) . . ?
O4XD Cl1D O1XD 108.1(12) . . ?
O4XD Cl1D O2XD 109.8(14) . . ?
O4XD Cl1D O3XD 110.5(14) . . ?

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
C7A N2A C8H N2H 90.9(4) . . . . ?
C7A N1A C8A N1B -124.9(3) . . . . ?
C2A C1A C6A C5A -62.0(4) . . . . ?
C2A C1A N1A C7A 30.5(3) . . . . ?
C2A C1A N1A C8A 177.2(3) . . . . ?
C2A N2A C8H N2H -54.1(4) . . . . ?
C1A C2A C3A C4A -60.0(4) . . . . ?
C1A C2A N2A C7A 30.1(3) . . . . ?
C1A C2A N2A C8H 178.6(3) . . . . ?
C1A C6A C5A C4A 54.2(5) . . . . ?
C1A N1A C8A N1B 92.2(4) . . . . ?
C6A C1A N1A C7A 153.2(3) . . . . ?
C6A C1A N1A C8A -60.1(4) . . . . ?
C6A C5A C4A C3A -53.4(6) . . . . ?
C5A C4A C3A C2A 53.5(5) . . . . ?
C3A C2A C1A C6A 69.0(4) . . . . ?
C3A C2A C1A N1A -162.4(3) . . . . ?
C3A C2A N2A C7A 150.4(3) . . . . ?
C3A C2A N2A C8H -61.0(4) . . . . ?
N2A C7A N1A C1A -12.1(3) . . . . ?
N2A C7A N1A C8A -159.6(3) . . . . ?
N2A C2A C1A C6A -163.9(3) . . . . ?
N2A C2A C1A N1A -35.3(3) . . . . ?
N2A C2A C3A C4A -175.2(3) . . . . ?
N1A C7A N2A C2A -12.4(3) . . . . ?
N1A C7A N2A C8H -162.2(3) . . . . ?
N1A C1A C6A C5A -179.9(3) . . . . ?
N1A C8A N1B C7B -125.6(4) . . . . ?
N1A C8A N1B C1B 92.2(4) . . . . ?
O1A C7A N2A C2A 168.8(3) . . . . ?
O1A C7A N2A C8H 19.0(5) . . . . ?
O1A C7A N1A C1A 166.7(3) . . . . ?
O1A C7A N1A C8A 19.2(5) . . . . ?
C7B N2B C8B N2C 97.8(3) . . . . ?
C1B C2B C3B C4B -61.2(4) . . . . ?
C1B C2B N2B C7B 28.8(3) . . . . ?
C1B C2B N2B C8B -179.8(3) . . . . ?
C2B C1B C6B C5B -61.0(3) . . . . ?
C2B C1B N1B C8A 176.0(3) . . . . ?
C2B C1B N1B C7B 29.9(3) . . . . ?
C2B C3B C4B C5B 53.5(4) . . . . ?
C2B N2B C8B N2C -50.8(4) . . . . ?
C3B C2B N2B C7B 149.5(3) . . . . ?
C3B C2B N2B C8B -59.1(4) . . . . ?
C3B C4B C5B C6B -51.8(5) . . . . ?
C4B C5B C6B C1B 52.6(4) . . . . ?
C6B C1B C2B C3B 69.3(3) . . . . ?
C6B C1B C2B N2B -162.3(3) . . . . ?
C6B C1B N1B C8A -62.2(4) . . . . ?
C6B C1B N1B C7B 151.7(3) . . . . ?
N1B C7B N2B C2B -11.0(4) . . . . ?
N1B C7B N2B C8B -163.9(3) . . . . ?
N1B C1B C2B C3B -162.3(3) . . . . ?
N1B C1B C2B N2B -33.9(3) . . . . ?
N1B C1B C6B C5B -177.8(3) . . . . ?
N2B C7B N1B C8A -159.2(3) . . . . ?
N2B C7B N1B C1B -12.9(3) . . . . ?
N2B C2B C3B C4B -177.4(3) . . . . ?
N2B C8B N2C C7C 95.5(3) . . . . ?
N2B C8B N2C C2C -51.1(4) . . . . ?
O1B C7B N1B C8A 19.9(5) . . . . ?
O1B C7B N1B C1B 166.2(3) . . . . ?
O1B C7B N2B C2B 170.0(3) . . . . ?
O1B C7B N2B C8B 17.0(5) . . . . ?
C7C N1C C8C N1D -129.5(3) . . . . ?
C2C C1C C6C C5C -59.5(3) . . . . ?
C2C C1C N1C C7C 30.3(3) . . . . ?
C2C C1C N1C C8C -179.4(2) . . . . ?
C1C C2C C3C C4C -62.2(3) . . . . ?
C1C C2C N2C C8B -177.7(3) . . . . ?
C1C C2C N2C C7C 32.3(3) . . . . ?
C1C C6C C5C C4C 53.3(4) . . . . ?
C1C N1C C8C N1D 83.5(3) . . . . ?
C6C C1C N1C C7C 151.5(2) . . . . ?
C6C C1C N1C C8C -58.2(4) . . . . ?
C6C C5C C4C C3C -54.1(4) . . . . ?
C5C C4C C3C C2C 56.0(4) . . . . ?
C3C C2C C1C C6C 67.8(3) . . . . ?
C3C C2C C1C N1C -164.9(2) . . . . ?
C3C C2C N2C C8B -56.5(4) . . . . ?
C3C C2C N2C C7C 153.5(3) . . . . ?
N2C C7C N1C C1C -11.0(3) . . . . ?
N2C C7C N1C C8C -162.2(2) . . . . ?
N2C C2C C1C C6C -163.7(2) . . . . ?
N2C C2C C1C N1C -36.4(2) . . . . ?
N2C C2C C3C C4C -178.6(3) . . . . ?
N1C C7C N2C C8B -166.0(2) . . . . ?
N1C C7C N2C C2C -14.4(3) . . . . ?
N1C C1C C6C C5C -175.2(2) . . . . ?
N1C C8C N1D C7D -132.3(3) . . . . ?
N1C C8C N1D C1D 79.6(3) . . . . ?
O1C C7C N2C C8B 14.6(4) . . . . ?
O1C C7C N2C C2C 166.2(3) . . . . ?
O1C C7C N1C C1C 168.4(3) . . . . ?
O1C C7C N1C C8C 17.3(4) . . . . ?
C7D N2D C8D N2E 98.0(3) . . . . ?
C1D C2D C3D C4D -61.8(3) . . . . ?
C1D C2D N2D C7D 31.5(3) . . . . ?
C1D C2D N2D C8D -175.9(2) . . . . ?
C2D C1D C6D C5D -60.3(3) . . . . ?
C2D C1D N1D C8C -176.4(2) . . . . ?
C2D C1D N1D C7D 32.2(3) . . . . ?
C2D C3D C4D C5D 56.7(3) . . . . ?
C2D N2D C8D N2E -51.1(4) . . . . ?
C3D C2D N2D C7D 152.5(3) . . . . ?
C3D C2D N2D C8D -54.9(4) . . . . ?
C3D C4D C5D C6D -55.8(4) . . . . ?
C4D C5D C6D C1D 54.7(4) . . . . ?
C6D C1D C2D C3D 67.7(3) . . . . ?
C6D C1D C2D N2D -164.3(2) . . . . ?
C6D C1D N1D C8C -55.4(4) . . . . ?
C6D C1D N1D C7D 153.2(3) . . . . ?
N1D C7D N2D C2D -12.3(3) . . . . ?
N1D C7D N2D C8D -165.7(2) . . . . ?
N1D C1D C2D C3D -164.9(2) . . . . ?
N1D C1D C2D N2D -36.8(2) . . . . ?
N1D C1D C6D C5D -175.5(3) . . . . ?
N2D C7D N1D C8C -165.7(2) . . . . ?
N2D C7D N1D C1D -13.6(3) . . . . ?
N2D C2D C3D C4D -177.8(2) . . . . ?
N2D C8D N2E C7E 99.5(3) . . . . ?
N2D C8D N2E C2E -47.3(4) . . . . ?
O1D C7D N1D C8C 13.8(4) . . . . ?
O1D C7D N1D C1D 165.9(3) . . . . ?
O1D C7D N2D C2D 168.1(3) . . . . ?
O1D C7D N2D C8D 14.7(4) . . . . ?
C7E N1E C8E N1F -125.6(3) . . . . ?
C2E C1E C6E C5E -60.8(3) . . . . ?
C2E C1E N1E C7E 31.4(3) . . . . ?
C2E C1E N1E C8E 179.9(2) . . . . ?
C1E C2E C3E C4E -60.8(3) . . . . ?
C1E C2E N2E C8D -178.6(3) . . . . ?
C1E C2E N2E C7E 31.1(3) . . . . ?
C1E C6E C5E C4E 53.4(4) . . . . ?
C1E N1E C8E N1F 89.8(4) . . . . ?
C6E C1E N1E C7E 152.8(3) . . . . ?
C6E C1E N1E C8E -58.6(4) . . . . ?
C6E C5E C4E C3E -53.2(4) . . . . ?
C5E C4E C3E C2E 54.2(3) . . . . ?
C3E C2E C1E C6E 68.2(3) . . . . ?
C3E C2E C1E N1E -163.8(2) . . . . ?
C3E C2E N2E C8D -58.2(4) . . . . ?
C3E C2E N2E C7E 151.6(3) . . . . ?
N2E C7E N1E C1E -12.7(3) . . . . ?
N2E C7E N1E C8E -161.0(3) . . . . ?
N2E C2E C1E C6E -164.2(2) . . . . ?
N2E C2E C1E N1E -36.2(3) . . . . ?
N2E C2E C3E C4E -176.2(3) . . . . ?
N1E C7E N2E C8D -164.0(2) . . . . ?
N1E C7E N2E C2E -12.7(3) . . . . ?
N1E C1E C6E C5E -177.2(3) . . . . ?
N1E C8E N1F C7F -125.2(3) . . . . ?
N1E C8E N1F C1F 89.6(4) . . . . ?
O1E C7E N2E C8D 15.7(4) . . . . ?
O1E C7E N2E C2E 167.0(3) . . . . ?
O1E C7E N1E C1E 167.6(3) . . . . ?
O1E C7E N1E C8E 19.3(5) . . . . ?
C7F N2F C8F N2G 97.2(4) . . . . ?
C1F C2F C3F C4F -62.4(4) . . . . ?
C1F C2F N2F C7F 30.4(3) . . . . ?
C1F C2F N2F C8F -179.4(3) . . . . ?
C2F C1F C6F C5F -62.2(4) . . . . ?
C2F C1F N1F C8E 179.0(3) . . . . ?
C2F C1F N1F C7F 30.3(3) . . . . ?
C2F C3F C4F C5F 54.7(4) . . . . ?
C2F N2F C8F N2G -49.9(5) . . . . ?
C3F C2F N2F C7F 150.3(3) . . . . ?
C3F C2F N2F C8F -59.6(4) . . . . ?
C3F C4F C5F C6F -52.9(5) . . . . ?
C4F C5F C6F C1F 53.9(4) . . . . ?
C6F C1F C2F C3F 70.0(3) . . . . ?
C6F C1F C2F N2F -162.3(3) . . . . ?
C6F C1F N1F C8E -61.0(4) . . . . ?
C6F C1F N1F C7F 150.3(3) . . . . ?
N1F C7F N2F C2F -12.6(3) . . . . ?
N1F C7F N2F C8F -164.1(3) . . . . ?
N1F C1F C2F C3F -162.9(3) . . . . ?
N1F C1F C2F N2F -35.1(3) . . . . ?
N1F C1F C6F C5F -177.6(3) . . . . ?
N2F C7F N1F C8E -161.3(3) . . . . ?
N2F C7F N1F C1F -12.1(3) . . . . ?
N2F C2F C3F C4F -177.8(3) . . . . ?
N2F C8F N2G C7G 95.2(4) . . . . ?
N2F C8F N2G C2G -51.7(5) . . . . ?
O1F C7F N1F C8E 18.5(5) . . . . ?
O1F C7F N1F C1F 167.7(3) . . . . ?
O1F C7F N2F C2F 167.6(3) . . . . ?
O1F C7F N2F C8F 16.1(5) . . . . ?
C7G N1G C8G N1H -134.0(3) . . . . ?
C2G C1G C6G C5G -59.7(3) . . . . ?
C2G C1G N1G C7G 30.9(3) . . . . ?
C2G C1G N1G C8G 178.2(2) . . . . ?
C1G C2G C3G C4G -62.4(3) . . . . ?
C1G C2G N2G C8F -177.7(3) . . . . ?
C1G C2G N2G C7G 32.0(3) . . . . ?
C1G C6G C5G C4G 52.4(4) . . . . ?
C1G N1G C8G N1H 82.2(3) . . . . ?
C6G C1G N1G C7G 151.9(3) . . . . ?
C6G C1G N1G C8G -60.8(4) . . . . ?
C6G C5G C4G C3G -53.5(4) . . . . ?
C5G C4G C3G C2G 55.9(4) . . . . ?
C3G C2G C1G C6G 68.5(3) . . . . ?
C3G C2G C1G N1G -164.7(3) . . . . ?
C3G C2G N2G C8F -57.2(4) . . . . ?
C3G C2G N2G C7G 152.5(3) . . . . ?
N2G C7G N1G C1G -11.6(3) . . . . ?
N2G C7G N1G C8G -159.7(2) . . . . ?
N2G C2G C1G C6G -163.2(2) . . . . ?
N2G C2G C1G N1G -36.3(3) . . . . ?
N2G C2G C3G C4G -177.9(3) . . . . ?
N1G C7G N2G C8F -165.5(3) . . . . ?
N1G C7G N2G C2G -13.9(3) . . . . ?
N1G C1G C6G C5G -175.3(2) . . . . ?
N1G C8G N1H C7H -132.7(3) . . . . ?
N1G C8G N1H C1H 83.8(3) . . . . ?
O1G C7G N2G C8F 15.1(5) . . . . ?
O1G C7G N2G C2G 166.7(3) . . . . ?
O1G C7G N1G C1G 167.8(3) . . . . ?
O1G C7G N1G C8G 19.7(4) . . . . ?
C7H N2H C8H N2A 93.4(4) . . . . ?
C1H C2H C3H C4H -62.6(4) . . . . ?
C1H C2H N2H C7H 30.9(3) . . . . ?
C1H C2H N2H C8H -179.6(3) . . . . ?
C2H C1H C6H C5H -60.7(3) . . . . ?
C2H C1H N1H C8G 178.2(2) . . . . ?
C2H C1H N1H C7H 30.9(3) . . . . ?
C2H C3H C4H C5H 56.0(5) . . . . ?
C2H N2H C8H N2A -53.3(4) . . . . ?
C3H C2H N2H C7H 150.6(3) . . . . ?
C3H C2H N2H C8H -59.9(4) . . . . ?
C3H C4H C5H C6H -53.6(6) . . . . ?
C4H C5H C6H C1H 52.8(5) . . . . ?
C6H C1H C2H C3H 69.3(4) . . . . ?
C6H C1H C2H N2H -163.3(2) . . . . ?
C6H C1H N1H C8G -60.1(4) . . . . ?
C6H C1H N1H C7H 152.7(3) . . . . ?
N1H C7H N2H C2H -12.7(3) . . . . ?
N1H C7H N2H C8H -164.0(3) . . . . ?
N1H C1H C2H C3H -163.3(3) . . . . ?
N1H C1H C2H N2H -35.9(3) . . . . ?
N1H C1H C6H C5H -177.1(3) . . . . ?
N2H C7H N1H C8G -160.1(3) . . . . ?
N2H C7H N1H C1H -12.5(3) . . . . ?
N2H C2H C3H C4H -177.6(3) . . . . ?
O1H C7H N1H C8G 19.3(5) . . . . ?
O1H C7H N1H C1H 166.9(3) . . . . ?
O1H C7H N2H C2H 167.8(3) . . . . ?
O1H C7H N2H C8H 16.5(5) . . . . ?
N1T C1T C2T C3T -176.3(3) . . . . ?
N1T C5T C6T C7T -165.6(3) . . . . ?
N1T C9T C10T C11T -168.3(3) . . . . ?
N1T C13T C14T C15T -176.5(6) . . . . ?
N1T C13T C14T C15Y 164.2(7) . . . . ?
C1T N1T C5T C6T -167.4(3) . . . . ?
C1T N1T C9T C10T 50.3(4) . . . . ?
C1T N1T C13T C14T 61.0(3) . . . . ?
C1T C2T C3T C4T -173.8(3) . . . . ?
C5T N1T C1T C2T -64.6(3) . . . . ?
C5T N1T C9T C10T 171.4(3) . . . . ?
C5T N1T C13T C14T -59.6(4) . . . . ?
C5T C6T C7T C8T -170.3(3) . . . . ?
C9T N1T C1T C2T 57.2(3) . . . . ?
C9T N1T C5T C6T 70.9(4) . . . . ?
C9T N1T C13T C14T 179.5(3) . . . . ?
C9T C10T C11T C12T -171.0(3) . . . . ?
C13T N1T C1T C2T 173.2(3) . . . . ?
C13T N1T C5T C6T -47.8(4) . . . . ?
C13T N1T C9T C10T -66.6(3) . . . . ?
C13T C14T C15T C16T 179.8(7) . . . . ?
C13T C14T C15Y C16Y 63.6(14) . . . . ?

_shelx_SHELXL_version_number     2016/6
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
0 0 -1 0.1811 -0.0000 0.0000 -1.0000 -0.0074 -0.0363 -0.0635
0 0 1 0.2063 0.0000 -0.0000 1.0000 0.0074 0.0363 0.0635
-1 1 0 0.1863 -1.0000 1.0000 0.0000 0.0293 0.0873 -0.0532
1 -1 0 0.2162 1.0000 -1.0000 -0.0000 -0.0293 -0.0873 0.0532
-1 -1 0 0.1509 -1.0000 -1.0000 -0.0000 -0.1008 0.0333 -0.0072
1 1 0 0.1772 1.0000 1.0000 0.0000 0.1008 -0.0333 0.0072
0 1 1 0.2111 -0.0000 1.0000 1.0000 0.0725 0.0633 0.0405
0 1 0 0.2104 -0.0000 1.0000 0.0000 0.0650 0.0270 -0.0230
1 -1 1 0.2302 1.0000 -1.0000 1.0000 -0.0219 -0.0510 0.1167
1 0 0 0.2259 1.0000 0.0000 0.0000 0.0357 -0.0603 0.0302
3 -1 3 0.2386 3.0000 -1.0000 3.0000 0.0644 -0.0991 0.3042
1 1 2 0.2174 1.0000 1.0000 2.0000 0.1156 0.0393 0.1342
0 -1 0 0.2158 0.0000 -1.0000 -0.0000 -0.0650 -0.0270 0.0230
-1 1 -1 0.2280 -1.0000 1.0000 -1.0000 0.0219 0.0510 -0.1167
1 2 -1 0.2042 1.0000 2.0000 -1.0000 0.1584 -0.0425 -0.0794
0 -1 1 0.2373 0.0000 -1.0000 1.0000 -0.0576 0.0092 0.0865

_olex2_submission_special_instructions 'No special instructions were received'

