# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2018

####################################################################### 
# 
# 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_stu8482
_database_code_depnum_ccdc_archive 'CCDC 1826204'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50.50 H104 F1.50 I1.50 N4 O3.49 S0.50'
_chemical_formula_iupac          ?
_chemical_formula_weight         1058.28

_chemical_melting_point          ?

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

_cell_length_a                   25.112(2)
_cell_length_b                   18.588(2)
_cell_length_c                   12.3475(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.627(5)
_cell_angle_gamma                90
_cell_volume                     5735.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7417
_cell_measurement_theta_min      2.9628
_cell_measurement_theta_max      65.4434
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256

_exptl_absorpt_coefficient_mu    7.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            53824
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         67.15
_diffrn_reflns_theta_full        67.15
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14

_refine_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.

Two molecules were found in the asymmetric unit. The second anion 
was found and refined as a mixture of iodine (50%) and triflate (50%).
;

_reflns_number_total             9794
_reflns_number_gt                5956
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.2049
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         9794
_refine_ls_number_parameters     611
_refine_ls_number_restraints     69
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.198
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00139(9)

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'
I I -0.3257 6.8362 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL--2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1A 0.07860(2) 0.34988(2) 0.57488(4) 0.0384(2) Uani d . . . 1.0 . .
N N1A 0.1233(3) 0.7564(3) 0.2364(5) 0.0402(16) Uani d . . . 1.0 . .
N N2A 0.1043(3) 0.5579(3) 0.4108(5) 0.0341(15) Uani d . . . 1.0 . .
O O1A 0.1307(2) 0.8188(3) 0.1935(5) 0.0509(15) Uani d . . . 1.0 . .
C C1A 0.1726(3) 0.7105(4) 0.2571(6) 0.0385(19) Uani d . . . 1.0 . .
C C2A 0.1568(3) 0.6336(4) 0.2832(6) 0.0389(19) Uani d . . . 1.0 . .
H H201 0.1421 0.6092 0.2154 0.047 Uiso calc U . R 1.0 . .
H H202 0.189 0.6067 0.3132 0.047 Uiso calc U . R 1.0 . .
C C3A 0.1154(3) 0.6326(4) 0.3648(7) 0.0371(19) Uani d . . . 1.0 . .
H H3A 0.1285 0.6644 0.427 0.044 Uiso calc U . R 1.0 . .
C C4A 0.0644(3) 0.6663(4) 0.3080(6) 0.0345(18) Uani d . . . 1.0 . .
H H401 0.0345 0.6598 0.3538 0.041 Uiso calc U . R 1.0 . .
H H402 0.0548 0.6418 0.2376 0.041 Uiso calc U . R 1.0 . .
C C5A 0.0729(3) 0.7468(4) 0.2882(7) 0.0359(18) Uani d . . . 1.0 . .
C C6A 0.2020(3) 0.7111(4) 0.1549(6) 0.042(2) Uani d . . . 1.0 . .
H H601 0.1776 0.6957 0.0924 0.063 Uiso calc U . R 1.0 . .
H H602 0.2325 0.678 0.1644 0.063 Uiso calc U . R 1.0 . .
H H603 0.2149 0.7598 0.1422 0.063 Uiso calc U . R 1.0 . .
C C7A 0.2094(3) 0.7438(4) 0.3495(7) 0.043(2) Uani d . . . 1.0 . .
H H701 0.214 0.7952 0.3352 0.064 Uiso calc U . R 1.0 . .
H H702 0.2444 0.7199 0.3542 0.064 Uiso calc U . R 1.0 . .
H H703 0.1936 0.7377 0.4183 0.064 Uiso calc U . R 1.0 . .
C C8A 0.0744(3) 0.7887(4) 0.3959(7) 0.042(2) Uani d . . . 1.0 . .
H H801 0.1032 0.7697 0.4475 0.063 Uiso calc U . R 1.0 . .
H H802 0.0401 0.7834 0.4265 0.063 Uiso calc U . R 1.0 . .
H H803 0.081 0.8398 0.3824 0.063 Uiso calc U . R 1.0 . .
C C9A 0.0264(3) 0.7745(4) 0.2102(7) 0.044(2) Uani d . . . 1.0 . .
H H901 0.0288 0.8269 0.2044 0.066 Uiso calc U . R 1.0 . .
H H902 -0.0075 0.7615 0.2379 0.066 Uiso calc U . R 1.0 . .
H H903 0.0282 0.7529 0.1383 0.066 Uiso calc U . R 1.0 . .
C C10A 0.0759(3) 0.5107(4) 0.3255(7) 0.046(2) Uani d . . . 1.0 . .
H H10A 0.0741 0.4616 0.3535 0.069 Uiso calc U . R 1.0 . .
H H10B 0.0955 0.5108 0.2606 0.069 Uiso calc U . R 1.0 . .
H H10C 0.0396 0.529 0.3065 0.069 Uiso calc U . R 1.0 . .
C C11A 0.0700(3) 0.5657(4) 0.5044(6) 0.0351(18) Uani d . . . 1.0 . .
H H11A 0.0343 0.5824 0.4766 0.053 Uiso calc U . R 1.0 . .
H H11B 0.0865 0.6007 0.5569 0.053 Uiso calc U . R 1.0 . .
H H11C 0.0672 0.519 0.5403 0.053 Uiso calc U . R 1.0 . .
C C12A 0.1568(3) 0.5200(4) 0.4518(6) 0.0356(18) Uani d . . . 1.0 . .
H H12A 0.148 0.474 0.4865 0.043 Uiso calc U . R 1.0 . .
H H12B 0.1764 0.5082 0.3884 0.043 Uiso calc U . R 1.0 . .
C C13A 0.1936(3) 0.5630(4) 0.5326(7) 0.040(2) Uani d . . . 1.0 . .
H H13A 0.1726 0.5858 0.5869 0.048 Uiso calc U . R 1.0 . .
H H13B 0.2115 0.6014 0.4941 0.048 Uiso calc U . R 1.0 . .
C C14A 0.2356(3) 0.5128(4) 0.5899(7) 0.041(2) Uani d . . . 1.0 . .
H H14A 0.2173 0.4726 0.6237 0.049 Uiso calc U . R 1.0 . .
H H14B 0.2575 0.492 0.5353 0.049 Uiso calc U . R 1.0 . .
C C15A 0.2724(3) 0.5509(4) 0.6775(7) 0.046(2) Uani d . . . 1.0 . .
H H15A 0.2502 0.5769 0.7265 0.055 Uiso calc U . R 1.0 . .
H H15B 0.294 0.587 0.6422 0.055 Uiso calc U . R 1.0 . .
C C16A 0.3105(3) 0.5002(4) 0.7460(7) 0.045(2) Uani d . . . 1.0 . .
H H16A 0.2893 0.4607 0.7742 0.054 Uiso calc U . R 1.0 . .
H H16B 0.3357 0.4785 0.6984 0.054 Uiso calc U . R 1.0 . .
C C17A 0.3424(4) 0.5368(5) 0.8412(8) 0.054(2) Uani d . . . 1.0 . .
H H17A 0.366 0.5735 0.8126 0.065 Uiso calc U . R 1.0 . .
H H17B 0.3173 0.562 0.8853 0.065 Uiso calc U . R 1.0 . .
C C18A 0.3764(4) 0.4859(5) 0.9140(8) 0.059(3) Uani d . . . 1.0 . .
H H18A 0.4024 0.4618 0.8707 0.071 Uiso calc U . R 1.0 . .
H H18B 0.3531 0.4482 0.9409 0.071 Uiso calc U . R 1.0 . .
C C19A 0.4067(4) 0.5231(5) 1.0109(8) 0.068(3) Uani d . . . 1.0 . .
H H19A 0.4295 0.5611 0.9834 0.081 Uiso calc U . R 1.0 . .
H H19B 0.3805 0.547 1.0537 0.081 Uiso calc U . R 1.0 . .
C C20A 0.4416(4) 0.4746(5) 1.0858(8) 0.064(3) Uani d . . . 1.0 . .
H H20A 0.4684 0.4513 1.0438 0.077 Uiso calc U . R 1.0 . .
H H20B 0.4191 0.4363 1.1133 0.077 Uiso calc U . R 1.0 . .
C C21A 0.4705(4) 0.5142(5) 1.1824(8) 0.060(3) Uani d . . . 1.0 . .
H H21A 0.4436 0.5367 1.2251 0.072 Uiso calc U . R 1.0 . .
H H21B 0.4923 0.5534 1.1547 0.072 Uiso calc U . R 1.0 . .
C C22A 0.5071(4) 0.4661(5) 1.2580(7) 0.052(2) Uani d . . . 1.0 . .
H H22A 0.5333 0.4423 1.215 0.062 Uiso calc U . R 1.0 . .
H H22B 0.4852 0.4282 1.2883 0.062 Uiso calc U . R 1.0 . .
C C23A 0.5376(4) 0.5079(5) 1.3527(8) 0.053(2) Uani d . . . 1.0 . .
H H23A 0.5603 0.5449 1.3225 0.064 Uiso calc U . R 1.0 . .
H H23B 0.5115 0.5329 1.3946 0.064 Uiso calc U . R 1.0 . .
C C24A 0.5722(4) 0.4601(5) 1.4282(8) 0.066(3) Uani d . . . 1.0 . .
H H24A 0.5978 0.4342 1.3861 0.079 Uiso calc U . R 1.0 . .
H H24B 0.5494 0.4237 1.4599 0.079 Uiso calc U . R 1.0 . .
C C25A 0.6037(4) 0.5024(6) 1.5213(8) 0.074(3) Uani d . . . 1.0 . .
H H25A 0.6294 0.5345 1.4909 0.11 Uiso calc U . R 1.0 . .
H H25B 0.623 0.4686 1.572 0.11 Uiso calc U . R 1.0 . .
H H25C 0.5788 0.5309 1.5601 0.11 Uiso calc U . R 1.0 . .
N N1B 0.1095(3) 0.0273(3) 0.4952(5) 0.0383(16) Uani d . . . 1.0 . .
N N2B 0.1914(2) 0.2058(3) 0.3594(5) 0.0346(15) Uani d . . . 1.0 . .
O O1B 0.0839(2) -0.0252(3) 0.5384(5) 0.0491(15) Uani d . . . 1.0 . .
I I1B 0.24445(16) 0.43276(19) 0.2131(2) 0.0437(8) Uani d U P . 0.499(3) A 1
S S1B 0.2391(5) 0.4328(7) 0.2422(7) 0.0265(18) Uani d U P D 0.501(3) A 2
O O2B 0.1961(4) 0.4795(5) 0.2039(9) 0.040(3) Uani d U P D 0.501(3) A 2
O O3B 0.2528(5) 0.4311(6) 0.3554(8) 0.047(3) Uani d U P D 0.501(3) A 2
O O4B 0.2421(5) 0.3677(6) 0.1820(9) 0.051(3) Uani d U P D 0.501(3) A 2
F F1B 0.3007(5) 0.5520(6) 0.2411(10) 0.085(4) Uani d U P D 0.501(3) A 2
F F2B 0.2941(5) 0.4903(7) 0.0885(9) 0.082(4) Uani d U P D 0.501(3) A 2
F F3B 0.3434(4) 0.4497(6) 0.2292(9) 0.071(3) Uani d U P D 0.501(3) A 2
C C31B 0.2980(7) 0.4843(8) 0.1984(11) 0.049(4) Uani d U P D 0.501(3) A 2
C C1B 0.0850(3) 0.1000(4) 0.5043(6) 0.0378(19) Uani d . . . 1.0 . .
C C2B 0.1280(3) 0.1558(4) 0.4889(6) 0.0332(17) Uani d . . . 1.0 . .
H H211 0.1553 0.1544 0.5523 0.04 Uiso calc U . R 1.0 . .
H H212 0.1116 0.2043 0.4858 0.04 Uiso calc U . R 1.0 . .
C C3B 0.1551(3) 0.1430(4) 0.3851(7) 0.0378(19) Uani d . . . 1.0 . .
H H3B 0.1265 0.1382 0.3233 0.045 Uiso calc U . R 1.0 . .
C C4B 0.1846(3) 0.0711(4) 0.3984(6) 0.0357(18) Uani d . . . 1.0 . .
H H411 0.2113 0.0735 0.4629 0.043 Uiso calc U . R 1.0 . .
H H412 0.2041 0.0624 0.3337 0.043 Uiso calc U . R 1.0 . .
C C5B 0.1461(3) 0.0085(4) 0.4120(7) 0.0388(19) Uani d . . . 1.0 . .
C C6B 0.0351(3) 0.1073(4) 0.4235(7) 0.042(2) Uani d . . . 1.0 . .
H H611 0.0454 0.1057 0.349 0.062 Uiso calc U . R 1.0 . .
H H612 0.0174 0.1532 0.4355 0.062 Uiso calc U . R 1.0 . .
H H613 0.0104 0.0676 0.4342 0.062 Uiso calc U . R 1.0 . .
C C7B 0.0687(3) 0.1089(4) 0.6184(6) 0.042(2) Uani d . . . 1.0 . .
H H711 0.0398 0.0751 0.6296 0.064 Uiso calc U . R 1.0 . .
H H712 0.0563 0.1582 0.628 0.064 Uiso calc U . R 1.0 . .
H H713 0.0995 0.0991 0.6714 0.064 Uiso calc U . R 1.0 . .
C C8B 0.1128(4) -0.0111(4) 0.3055(7) 0.049(2) Uani d . . . 1.0 . .
H H811 0.0832 -0.0425 0.3211 0.074 Uiso calc U . R 1.0 . .
H H812 0.1354 -0.0362 0.2574 0.074 Uiso calc U . R 1.0 . .
H H813 0.0985 0.0329 0.2698 0.074 Uiso calc U . R 1.0 . .
C C9B 0.1796(3) -0.0561(4) 0.4548(7) 0.045(2) Uani d . . . 1.0 . .
H H911 0.1974 -0.0449 0.527 0.067 Uiso calc U . R 1.0 . .
H H912 0.2066 -0.0669 0.4048 0.067 Uiso calc U . R 1.0 . .
H H913 0.1563 -0.098 0.4599 0.067 Uiso calc U . R 1.0 . .
C C10B 0.2204(3) 0.1870(4) 0.2608(6) 0.0388(19) Uani d . . . 1.0 . .
H H10D 0.1945 0.1692 0.2023 0.058 Uiso calc U . R 1.0 . .
H H10E 0.2471 0.1497 0.2806 0.058 Uiso calc U . R 1.0 . .
H H10F 0.2381 0.2301 0.2359 0.058 Uiso calc U . R 1.0 . .
C C12B 0.2310(3) 0.2248(4) 0.4553(6) 0.0391(19) Uani d . . . 1.0 . .
H H12C 0.2446 0.1797 0.4906 0.047 Uiso calc U . R 1.0 . .
H H12D 0.212 0.2518 0.509 0.047 Uiso calc U . R 1.0 . .
C C11B 0.1567(3) 0.2703(4) 0.3276(7) 0.043(2) Uani d . . . 1.0 . .
H H11D 0.1793 0.3102 0.3074 0.064 Uiso calc U . R 1.0 . .
H H11E 0.1373 0.2848 0.3891 0.064 Uiso calc U . R 1.0 . .
H H11F 0.131 0.2578 0.2655 0.064 Uiso calc U . R 1.0 . .
C C13B 0.2785(3) 0.2694(5) 0.4268(6) 0.045(2) Uani d . . . 1.0 . .
H H13C 0.2656 0.3081 0.3756 0.054 Uiso calc U . R 1.0 . .
H H13D 0.3031 0.2384 0.3897 0.054 Uiso calc U . R 1.0 . .
C C14B 0.3089(3) 0.3031(4) 0.5274(7) 0.045(2) Uani d . . . 1.0 . .
H H14C 0.2832 0.3298 0.5681 0.054 Uiso calc U . R 1.0 . .
H H14D 0.3348 0.3384 0.5032 0.054 Uiso calc U . R 1.0 . .
C C15B 0.3397(3) 0.2491(4) 0.6059(7) 0.046(2) Uani d . . . 1.0 . .
H H15C 0.3137 0.2175 0.6381 0.056 Uiso calc U . R 1.0 . .
H H15D 0.3627 0.2185 0.5643 0.056 Uiso calc U . R 1.0 . .
C C16B 0.3742(3) 0.2869(4) 0.6969(6) 0.0406(19) Uani d . . . 1.0 . .
H H16C 0.3999 0.3187 0.6642 0.049 Uiso calc U . R 1.0 . .
H H16D 0.351 0.3176 0.7379 0.049 Uiso calc U . R 1.0 . .
C C17B 0.4050(4) 0.2359(4) 0.7754(7) 0.047(2) Uani d . . . 1.0 . .
H H17C 0.4286 0.2055 0.7347 0.057 Uiso calc U . R 1.0 . .
H H17D 0.3794 0.2038 0.8078 0.057 Uiso calc U . R 1.0 . .
C C18B 0.4391(3) 0.2749(4) 0.8669(6) 0.0415(19) Uani d . . . 1.0 . .
H H18C 0.4645 0.3069 0.8339 0.05 Uiso calc U . R 1.0 . .
H H18D 0.4153 0.3057 0.9064 0.05 Uiso calc U . R 1.0 . .
C C19B 0.4705(3) 0.2264(4) 0.9486(7) 0.048(2) Uani d . . . 1.0 . .
H H19C 0.4452 0.1944 0.982 0.057 Uiso calc U . R 1.0 . .
H H19D 0.4945 0.1956 0.9094 0.057 Uiso calc U . R 1.0 . .
C C20B 0.5037(3) 0.2664(4) 1.0379(7) 0.045(2) Uani d . . . 1.0 . .
H H20C 0.4797 0.297 1.0771 0.054 Uiso calc U . R 1.0 . .
H H20D 0.5289 0.2985 1.0043 0.054 Uiso calc U . R 1.0 . .
C C21B 0.5355(3) 0.2182(4) 1.1196(7) 0.044(2) Uani d . . . 1.0 . .
H H21C 0.5104 0.1867 1.1546 0.052 Uiso calc U . R 1.0 . .
H H21D 0.5592 0.187 1.0806 0.052 Uiso calc U . R 1.0 . .
C C22B 0.5692(3) 0.2595(5) 1.2071(7) 0.047(2) Uani d . . . 1.0 . .
H H22C 0.5948 0.29 1.1717 0.056 Uiso calc U . R 1.0 . .
H H22D 0.5455 0.292 1.2439 0.056 Uiso calc U . R 1.0 . .
C C23B 0.6003(4) 0.2137(4) 1.2925(7) 0.049(2) Uani d . . . 1.0 . .
H H23C 0.5747 0.1849 1.3306 0.059 Uiso calc U . R 1.0 . .
H H23D 0.623 0.1797 1.2558 0.059 Uiso calc U . R 1.0 . .
C C24B 0.6352(4) 0.2560(5) 1.3754(8) 0.063(3) Uani d . . . 1.0 . .
H H24C 0.6129 0.292 1.4092 0.076 Uiso calc U . R 1.0 . .
H H24D 0.6623 0.2825 1.338 0.076 Uiso calc U . R 1.0 . .
C C25B 0.6637(4) 0.2094(6) 1.4644(8) 0.065(3) Uani d . . . 1.0 . .
H H25D 0.6373 0.1803 1.4982 0.097 Uiso calc U . R 1.0 . .
H H25E 0.6828 0.2402 1.5196 0.097 Uiso calc U . R 1.0 . .
H H25F 0.6892 0.1777 1.4328 0.097 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A O1A . 1.297(8) ?
N1A C5A . 1.484(10) ?
N1A C1A . 1.505(10) ?
N2A C10A . 1.497(9) ?
N2A C11A . 1.514(9) ?
N2A C3A . 1.536(9) ?
N2A C12A . 1.537(9) ?
C1A C6A . 1.523(10) ?
C1A C2A . 1.526(10) ?
C1A C7A . 1.528(11) ?
C2A C3A . 1.518(11) ?
C2A H201 . 0.99 ?
C2A H202 . 0.99 ?
C3A C4A . 1.532(10) ?
C3A H3A . 1.0 ?
C4A C5A . 1.534(9) ?
C4A H401 . 0.99 ?
C4A H402 . 0.99 ?
C5A C9A . 1.527(10) ?
C5A C8A . 1.539(11) ?
C6A H601 . 0.98 ?
C6A H602 . 0.98 ?
C6A H603 . 0.98 ?
C7A H701 . 0.98 ?
C7A H702 . 0.98 ?
C7A H703 . 0.98 ?
C8A H801 . 0.98 ?
C8A H802 . 0.98 ?
C8A H803 . 0.98 ?
C9A H901 . 0.98 ?
C9A H902 . 0.98 ?
C9A H903 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C10A H10C . 0.98 ?
C11A H11A . 0.98 ?
C11A H11B . 0.98 ?
C11A H11C . 0.98 ?
C12A C13A . 1.520(10) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C13A C14A . 1.529(10) ?
C13A H13A . 0.99 ?
C13A H13B . 0.99 ?
C14A C15A . 1.526(11) ?
C14A H14A . 0.99 ?
C14A H14B . 0.99 ?
C15A C16A . 1.536(10) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A C17A . 1.518(11) ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
C17A C18A . 1.511(11) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C18A C19A . 1.520(12) ?
C18A H18A . 0.99 ?
C18A H18B . 0.99 ?
C19A C20A . 1.508(11) ?
C19A H19A . 0.99 ?
C19A H19B . 0.99 ?
C20A C21A . 1.524(12) ?
C20A H20A . 0.99 ?
C20A H20B . 0.99 ?
C21A C22A . 1.532(11) ?
C21A H21A . 0.99 ?
C21A H21B . 0.99 ?
C22A C23A . 1.543(12) ?
C22A H22A . 0.99 ?
C22A H22B . 0.99 ?
C23A C24A . 1.502(12) ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C24A C25A . 1.545(12) ?
C24A H24A . 0.99 ?
C24A H24B . 0.99 ?
C25A H25A . 0.98 ?
C25A H25B . 0.98 ?
C25A H25C . 0.98 ?
N1B O1B . 1.311(8) ?
N1B C5B . 1.486(10) ?
N1B C1B . 1.493(9) ?
N2B C11B . 1.511(9) ?
N2B C12B . 1.512(9) ?
N2B C10B . 1.519(9) ?
N2B C3B . 1.533(9) ?
S1B O3B . 1.406(11) ?
S1B O4B . 1.425(12) ?
S1B O2B . 1.429(12) ?
S1B C31B . 1.89(2) ?
F1B C31B . 1.364(13) ?
F2B C31B . 1.356(13) ?
F3B C31B . 1.332(13) ?
C1B C7B . 1.514(11) ?
C1B C2B . 1.523(10) ?
C1B C6B . 1.530(10) ?
C2B C3B . 1.527(11) ?
C2B H211 . 0.99 ?
C2B H212 . 0.99 ?
C3B C4B . 1.528(10) ?
C3B H3B . 1.0 ?
C4B C5B . 1.533(10) ?
C4B H411 . 0.99 ?
C4B H412 . 0.99 ?
C5B C9B . 1.531(10) ?
C5B C8B . 1.532(11) ?
C6B H611 . 0.98 ?
C6B H612 . 0.98 ?
C6B H613 . 0.98 ?
C7B H711 . 0.98 ?
C7B H712 . 0.98 ?
C7B H713 . 0.98 ?
C8B H811 . 0.98 ?
C8B H812 . 0.98 ?
C8B H813 . 0.98 ?
C9B H911 . 0.98 ?
C9B H912 . 0.98 ?
C9B H913 . 0.98 ?
C10B H10D . 0.98 ?
C10B H10E . 0.98 ?
C10B H10F . 0.98 ?
C12B C13B . 1.522(11) ?
C12B H12C . 0.99 ?
C12B H12D . 0.99 ?
C11B H11D . 0.98 ?
C11B H11E . 0.98 ?
C11B H11F . 0.98 ?
C13B C14B . 1.528(11) ?
C13B H13C . 0.99 ?
C13B H13D . 0.99 ?
C14B C15B . 1.548(11) ?
C14B H14C . 0.99 ?
C14B H14D . 0.99 ?
C15B C16B . 1.521(10) ?
C15B H15C . 0.99 ?
C15B H15D . 0.99 ?
C16B C17B . 1.513(11) ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
C17B C18B . 1.531(11) ?
C17B H17C . 0.99 ?
C17B H17D . 0.99 ?
C18B C19B . 1.516(11) ?
C18B H18C . 0.99 ?
C18B H18D . 0.99 ?
C19B C20B . 1.512(11) ?
C19B H19C . 0.99 ?
C19B H19D . 0.99 ?
C20B C21B . 1.515(11) ?
C20B H20C . 0.99 ?
C20B H20D . 0.99 ?
C21B C22B . 1.515(10) ?
C21B H21C . 0.99 ?
C21B H21D . 0.99 ?
C22B C23B . 1.511(11) ?
C22B H22C . 0.99 ?
C22B H22D . 0.99 ?
C23B C24B . 1.503(11) ?
C23B H23C . 0.99 ?
C23B H23D . 0.99 ?
C24B C25B . 1.522(12) ?
C24B H24C . 0.99 ?
C24B H24D . 0.99 ?
C25B H25D . 0.98 ?
C25B H25E . 0.98 ?
C25B H25F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A N1A C5A . . 116.5(6) ?
O1A N1A C1A . . 115.4(6) ?
C5A N1A C1A . . 125.5(6) ?
C10A N2A C11A . . 109.0(6) ?
C10A N2A C3A . . 111.1(6) ?
C11A N2A C3A . . 109.5(6) ?
C10A N2A C12A . . 107.2(6) ?
C11A N2A C12A . . 109.0(6) ?
C3A N2A C12A . . 110.9(6) ?
N1A C1A C6A . . 108.3(6) ?
N1A C1A C2A . . 109.9(7) ?
C6A C1A C2A . . 109.8(6) ?
N1A C1A C7A . . 109.0(6) ?
C6A C1A C7A . . 107.9(7) ?
C2A C1A C7A . . 111.9(6) ?
C3A C2A C1A . . 111.1(6) ?
C3A C2A H201 . . 109.4 ?
C1A C2A H201 . . 109.4 ?
C3A C2A H202 . . 109.4 ?
C1A C2A H202 . . 109.4 ?
H201 C2A H202 . . 108.0 ?
C2A C3A C4A . . 106.7(6) ?
C2A C3A N2A . . 114.7(6) ?
C4A C3A N2A . . 111.4(6) ?
C2A C3A H3A . . 107.9 ?
C4A C3A H3A . . 107.9 ?
N2A C3A H3A . . 107.9 ?
C3A C4A C5A . . 110.4(6) ?
C3A C4A H401 . . 109.6 ?
C5A C4A H401 . . 109.6 ?
C3A C4A H402 . . 109.6 ?
C5A C4A H402 . . 109.6 ?
H401 C4A H402 . . 108.1 ?
N1A C5A C9A . . 108.6(6) ?
N1A C5A C4A . . 108.9(6) ?
C9A C5A C4A . . 108.7(6) ?
N1A C5A C8A . . 111.2(6) ?
C9A C5A C8A . . 109.1(6) ?
C4A C5A C8A . . 110.4(7) ?
C1A C6A H601 . . 109.5 ?
C1A C6A H602 . . 109.5 ?
H601 C6A H602 . . 109.5 ?
C1A C6A H603 . . 109.5 ?
H601 C6A H603 . . 109.5 ?
H602 C6A H603 . . 109.5 ?
C1A C7A H701 . . 109.5 ?
C1A C7A H702 . . 109.5 ?
H701 C7A H702 . . 109.5 ?
C1A C7A H703 . . 109.5 ?
H701 C7A H703 . . 109.5 ?
H702 C7A H703 . . 109.5 ?
C5A C8A H801 . . 109.5 ?
C5A C8A H802 . . 109.5 ?
H801 C8A H802 . . 109.5 ?
C5A C8A H803 . . 109.5 ?
H801 C8A H803 . . 109.5 ?
H802 C8A H803 . . 109.5 ?
C5A C9A H901 . . 109.5 ?
C5A C9A H902 . . 109.5 ?
H901 C9A H902 . . 109.5 ?
C5A C9A H903 . . 109.5 ?
H901 C9A H903 . . 109.5 ?
H902 C9A H903 . . 109.5 ?
N2A C10A H10A . . 109.5 ?
N2A C10A H10B . . 109.5 ?
H10A C10A H10B . . 109.5 ?
N2A C10A H10C . . 109.5 ?
H10A C10A H10C . . 109.5 ?
H10B C10A H10C . . 109.5 ?
N2A C11A H11A . . 109.5 ?
N2A C11A H11B . . 109.5 ?
H11A C11A H11B . . 109.5 ?
N2A C11A H11C . . 109.5 ?
H11A C11A H11C . . 109.5 ?
H11B C11A H11C . . 109.5 ?
C13A C12A N2A . . 114.9(6) ?
C13A C12A H12A . . 108.5 ?
N2A C12A H12A . . 108.5 ?
C13A C12A H12B . . 108.5 ?
N2A C12A H12B . . 108.5 ?
H12A C12A H12B . . 107.5 ?
C12A C13A C14A . . 109.3(6) ?
C12A C13A H13A . . 109.8 ?
C14A C13A H13A . . 109.8 ?
C12A C13A H13B . . 109.8 ?
C14A C13A H13B . . 109.8 ?
H13A C13A H13B . . 108.3 ?
C15A C14A C13A . . 112.8(6) ?
C15A C14A H14A . . 109.0 ?
C13A C14A H14A . . 109.0 ?
C15A C14A H14B . . 109.0 ?
C13A C14A H14B . . 109.0 ?
H14A C14A H14B . . 107.8 ?
C14A C15A C16A . . 114.0(7) ?
C14A C15A H15A . . 108.8 ?
C16A C15A H15A . . 108.8 ?
C14A C15A H15B . . 108.8 ?
C16A C15A H15B . . 108.8 ?
H15A C15A H15B . . 107.7 ?
C17A C16A C15A . . 113.9(7) ?
C17A C16A H16A . . 108.8 ?
C15A C16A H16A . . 108.8 ?
C17A C16A H16B . . 108.8 ?
C15A C16A H16B . . 108.8 ?
H16A C16A H16B . . 107.7 ?
C18A C17A C16A . . 113.9(7) ?
C18A C17A H17A . . 108.8 ?
C16A C17A H17A . . 108.8 ?
C18A C17A H17B . . 108.8 ?
C16A C17A H17B . . 108.8 ?
H17A C17A H17B . . 107.7 ?
C17A C18A C19A . . 113.1(8) ?
C17A C18A H18A . . 109.0 ?
C19A C18A H18A . . 109.0 ?
C17A C18A H18B . . 109.0 ?
C19A C18A H18B . . 109.0 ?
H18A C18A H18B . . 107.8 ?
C20A C19A C18A . . 115.3(8) ?
C20A C19A H19A . . 108.5 ?
C18A C19A H19A . . 108.5 ?
C20A C19A H19B . . 108.5 ?
C18A C19A H19B . . 108.5 ?
H19A C19A H19B . . 107.5 ?
C19A C20A C21A . . 113.3(8) ?
C19A C20A H20A . . 108.9 ?
C21A C20A H20A . . 108.9 ?
C19A C20A H20B . . 108.9 ?
C21A C20A H20B . . 108.9 ?
H20A C20A H20B . . 107.7 ?
C20A C21A C22A . . 114.0(8) ?
C20A C21A H21A . . 108.8 ?
C22A C21A H21A . . 108.8 ?
C20A C21A H21B . . 108.8 ?
C22A C21A H21B . . 108.8 ?
H21A C21A H21B . . 107.6 ?
C21A C22A C23A . . 113.1(7) ?
C21A C22A H22A . . 109.0 ?
C23A C22A H22A . . 109.0 ?
C21A C22A H22B . . 109.0 ?
C23A C22A H22B . . 109.0 ?
H22A C22A H22B . . 107.8 ?
C24A C23A C22A . . 112.8(7) ?
C24A C23A H23A . . 109.0 ?
C22A C23A H23A . . 109.0 ?
C24A C23A H23B . . 109.0 ?
C22A C23A H23B . . 109.0 ?
H23A C23A H23B . . 107.8 ?
C23A C24A C25A . . 112.5(8) ?
C23A C24A H24A . . 109.1 ?
C25A C24A H24A . . 109.1 ?
C23A C24A H24B . . 109.1 ?
C25A C24A H24B . . 109.1 ?
H24A C24A H24B . . 107.8 ?
C24A C25A H25A . . 109.5 ?
C24A C25A H25B . . 109.5 ?
H25A C25A H25B . . 109.5 ?
C24A C25A H25C . . 109.5 ?
H25A C25A H25C . . 109.5 ?
H25B C25A H25C . . 109.5 ?
O1B N1B C5B . . 117.8(6) ?
O1B N1B C1B . . 115.0(6) ?
C5B N1B C1B . . 123.5(6) ?
C11B N2B C12B . . 109.7(6) ?
C11B N2B C10B . . 106.4(6) ?
C12B N2B C10B . . 110.5(6) ?
C11B N2B C3B . . 108.6(6) ?
C12B N2B C3B . . 112.0(6) ?
C10B N2B C3B . . 109.4(6) ?
O3B S1B O4B . . 118.7(10) ?
O3B S1B O2B . . 116.5(9) ?
O4B S1B O2B . . 114.8(10) ?
O3B S1B C31B . . 100.0(10) ?
O4B S1B C31B . . 101.5(8) ?
O2B S1B C31B . . 100.7(9) ?
F3B C31B F2B . . 107.5(12) ?
F3B C31B F1B . . 109.1(12) ?
F2B C31B F1B . . 107.9(12) ?
F3B C31B S1B . . 110.3(11) ?
F2B C31B S1B . . 110.3(11) ?
F1B C31B S1B . . 111.6(11) ?
N1B C1B C7B . . 108.6(6) ?
N1B C1B C2B . . 107.8(6) ?
C7B C1B C2B . . 107.5(6) ?
N1B C1B C6B . . 110.4(6) ?
C7B C1B C6B . . 108.5(7) ?
C2B C1B C6B . . 113.8(6) ?
C1B C2B C3B . . 112.2(6) ?
C1B C2B H211 . . 109.2 ?
C3B C2B H211 . . 109.2 ?
C1B C2B H212 . . 109.2 ?
C3B C2B H212 . . 109.2 ?
H211 C2B H212 . . 107.9 ?
C2B C3B C4B . . 107.3(6) ?
C2B C3B N2B . . 112.2(6) ?
C4B C3B N2B . . 113.3(6) ?
C2B C3B H3B . . 107.9 ?
C4B C3B H3B . . 107.9 ?
N2B C3B H3B . . 107.9 ?
C3B C4B C5B . . 111.8(6) ?
C3B C4B H411 . . 109.3 ?
C5B C4B H411 . . 109.3 ?
C3B C4B H412 . . 109.3 ?
C5B C4B H412 . . 109.3 ?
H411 C4B H412 . . 107.9 ?
N1B C5B C9B . . 107.7(6) ?
N1B C5B C8B . . 109.0(7) ?
C9B C5B C8B . . 110.2(7) ?
N1B C5B C4B . . 109.7(6) ?
C9B C5B C4B . . 107.6(6) ?
C8B C5B C4B . . 112.5(7) ?
C1B C6B H611 . . 109.5 ?
C1B C6B H612 . . 109.5 ?
H611 C6B H612 . . 109.5 ?
C1B C6B H613 . . 109.5 ?
H611 C6B H613 . . 109.5 ?
H612 C6B H613 . . 109.5 ?
C1B C7B H711 . . 109.5 ?
C1B C7B H712 . . 109.5 ?
H711 C7B H712 . . 109.5 ?
C1B C7B H713 . . 109.5 ?
H711 C7B H713 . . 109.5 ?
H712 C7B H713 . . 109.5 ?
C5B C8B H811 . . 109.5 ?
C5B C8B H812 . . 109.5 ?
H811 C8B H812 . . 109.5 ?
C5B C8B H813 . . 109.5 ?
H811 C8B H813 . . 109.5 ?
H812 C8B H813 . . 109.5 ?
C5B C9B H911 . . 109.5 ?
C5B C9B H912 . . 109.5 ?
H911 C9B H912 . . 109.5 ?
C5B C9B H913 . . 109.5 ?
H911 C9B H913 . . 109.5 ?
H912 C9B H913 . . 109.5 ?
N2B C10B H10D . . 109.5 ?
N2B C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
N2B C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
H10E C10B H10F . . 109.5 ?
N2B C12B C13B . . 114.6(6) ?
N2B C12B H12C . . 108.6 ?
C13B C12B H12C . . 108.6 ?
N2B C12B H12D . . 108.6 ?
C13B C12B H12D . . 108.6 ?
H12C C12B H12D . . 107.6 ?
N2B C11B H11D . . 109.5 ?
N2B C11B H11E . . 109.5 ?
H11D C11B H11E . . 109.5 ?
N2B C11B H11F . . 109.5 ?
H11D C11B H11F . . 109.5 ?
H11E C11B H11F . . 109.5 ?
C12B C13B C14B . . 112.1(7) ?
C12B C13B H13C . . 109.2 ?
C14B C13B H13C . . 109.2 ?
C12B C13B H13D . . 109.2 ?
C14B C13B H13D . . 109.2 ?
H13C C13B H13D . . 107.9 ?
C13B C14B C15B . . 115.0(7) ?
C13B C14B H14C . . 108.5 ?
C15B C14B H14C . . 108.5 ?
C13B C14B H14D . . 108.5 ?
C15B C14B H14D . . 108.5 ?
H14C C14B H14D . . 107.5 ?
C16B C15B C14B . . 112.1(7) ?
C16B C15B H15C . . 109.2 ?
C14B C15B H15C . . 109.2 ?
C16B C15B H15D . . 109.2 ?
C14B C15B H15D . . 109.2 ?
H15C C15B H15D . . 107.9 ?
C17B C16B C15B . . 113.8(7) ?
C17B C16B H16C . . 108.8 ?
C15B C16B H16C . . 108.8 ?
C17B C16B H16D . . 108.8 ?
C15B C16B H16D . . 108.8 ?
H16C C16B H16D . . 107.7 ?
C16B C17B C18B . . 113.0(7) ?
C16B C17B H17C . . 109.0 ?
C18B C17B H17C . . 109.0 ?
C16B C17B H17D . . 109.0 ?
C18B C17B H17D . . 109.0 ?
H17C C17B H17D . . 107.8 ?
C19B C18B C17B . . 115.2(7) ?
C19B C18B H18C . . 108.5 ?
C17B C18B H18C . . 108.5 ?
C19B C18B H18D . . 108.5 ?
C17B C18B H18D . . 108.5 ?
H18C C18B H18D . . 107.5 ?
C20B C19B C18B . . 114.0(7) ?
C20B C19B H19C . . 108.8 ?
C18B C19B H19C . . 108.8 ?
C20B C19B H19D . . 108.8 ?
C18B C19B H19D . . 108.8 ?
H19C C19B H19D . . 107.7 ?
C19B C20B C21B . . 114.3(7) ?
C19B C20B H20C . . 108.7 ?
C21B C20B H20C . . 108.7 ?
C19B C20B H20D . . 108.7 ?
C21B C20B H20D . . 108.7 ?
H20C C20B H20D . . 107.6 ?
C22B C21B C20B . . 113.4(7) ?
C22B C21B H21C . . 108.9 ?
C20B C21B H21C . . 108.9 ?
C22B C21B H21D . . 108.9 ?
C20B C21B H21D . . 108.9 ?
H21C C21B H21D . . 107.7 ?
C23B C22B C21B . . 115.2(7) ?
C23B C22B H22C . . 108.5 ?
C21B C22B H22C . . 108.5 ?
C23B C22B H22D . . 108.5 ?
C21B C22B H22D . . 108.5 ?
H22C C22B H22D . . 107.5 ?
C24B C23B C22B . . 114.0(7) ?
C24B C23B H23C . . 108.8 ?
C22B C23B H23C . . 108.8 ?
C24B C23B H23D . . 108.8 ?
C22B C23B H23D . . 108.8 ?
H23C C23B H23D . . 107.6 ?
C23B C24B C25B . . 113.3(8) ?
C23B C24B H24C . . 108.9 ?
C25B C24B H24C . . 108.9 ?
C23B C24B H24D . . 108.9 ?
C25B C24B H24D . . 108.9 ?
H24C C24B H24D . . 107.7 ?
C24B C25B H25D . . 109.5 ?
C24B C25B H25E . . 109.5 ?
H25D C25B H25E . . 109.5 ?
C24B C25B H25F . . 109.5 ?
H25D C25B H25F . . 109.5 ?
H25E C25B H25F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1A N1A C1A C6A . . . . -47.5(9) ?
C5A N1A C1A C6A . . . . 151.5(7) ?
O1A N1A C1A C2A . . . . -167.5(6) ?
C5A N1A C1A C2A . . . . 31.6(10) ?
O1A N1A C1A C7A . . . . 69.6(8) ?
C5A N1A C1A C7A . . . . -91.3(8) ?
N1A C1A C2A C3A . . . . -46.0(9) ?
C6A C1A C2A C3A . . . . -165.0(7) ?
C7A C1A C2A C3A . . . . 75.2(9) ?
C1A C2A C3A C4A . . . . 66.2(8) ?
C1A C2A C3A N2A . . . . -169.9(6) ?
C10A N2A C3A C2A . . . . -69.2(8) ?
C11A N2A C3A C2A . . . . 170.3(6) ?
C12A N2A C3A C2A . . . . 49.9(8) ?
C10A N2A C3A C4A . . . . 52.2(9) ?
C11A N2A C3A C4A . . . . -68.3(8) ?
C12A N2A C3A C4A . . . . 171.3(6) ?
C2A C3A C4A C5A . . . . -68.2(8) ?
N2A C3A C4A C5A . . . . 165.9(6) ?
O1A N1A C5A C9A . . . . 47.7(8) ?
C1A N1A C5A C9A . . . . -151.5(7) ?
O1A N1A C5A C4A . . . . 165.9(6) ?
C1A N1A C5A C4A . . . . -33.3(10) ?
O1A N1A C5A C8A . . . . -72.3(8) ?
C1A N1A C5A C8A . . . . 88.5(8) ?
C3A C4A C5A N1A . . . . 49.4(8) ?
C3A C4A C5A C9A . . . . 167.5(7) ?
C3A C4A C5A C8A . . . . -72.8(8) ?
C10A N2A C12A C13A . . . . 175.0(7) ?
C11A N2A C12A C13A . . . . -67.1(8) ?
C3A N2A C12A C13A . . . . 53.5(9) ?
N2A C12A C13A C14A . . . . 164.4(6) ?
C12A C13A C14A C15A . . . . -176.7(7) ?
C13A C14A C15A C16A . . . . 172.9(7) ?
C14A C15A C16A C17A . . . . -173.3(8) ?
C15A C16A C17A C18A . . . . 175.2(8) ?
C16A C17A C18A C19A . . . . -178.1(9) ?
C17A C18A C19A C20A . . . . -179.6(9) ?
C18A C19A C20A C21A . . . . -179.2(10) ?
C19A C20A C21A C22A . . . . -178.7(9) ?
C20A C21A C22A C23A . . . . 177.8(9) ?
C21A C22A C23A C24A . . . . 178.4(9) ?
C22A C23A C24A C25A . . . . 178.6(9) ?
O3B S1B C31B F3B . . . . 59.2(11) ?
O4B S1B C31B F3B . . . . -63.0(11) ?
O2B S1B C31B F3B . . . . 178.8(9) ?
O3B S1B C31B F2B . . . . 177.7(10) ?
O4B S1B C31B F2B . . . . 55.5(11) ?
O2B S1B C31B F2B . . . . -62.7(11) ?
O3B S1B C31B F1B . . . . -62.3(11) ?
O4B S1B C31B F1B . . . . 175.5(10) ?
O2B S1B C31B F1B . . . . 57.3(11) ?
O1B N1B C1B C7B . . . . 43.8(9) ?
C5B N1B C1B C7B . . . . -158.3(7) ?
O1B N1B C1B C2B . . . . 160.1(6) ?
C5B N1B C1B C2B . . . . -42.1(9) ?
O1B N1B C1B C6B . . . . -75.1(8) ?
C5B N1B C1B C6B . . . . 82.8(9) ?
N1B C1B C2B C3B . . . . 52.2(8) ?
C7B C1B C2B C3B . . . . 169.1(6) ?
C6B C1B C2B C3B . . . . -70.6(8) ?
C1B C2B C3B C4B . . . . -64.6(8) ?
C1B C2B C3B N2B . . . . 170.3(6) ?
C11B N2B C3B C2B . . . . -68.7(8) ?
C12B N2B C3B C2B . . . . 52.6(8) ?
C10B N2B C3B C2B . . . . 175.5(6) ?
C11B N2B C3B C4B . . . . 169.6(6) ?
C12B N2B C3B C4B . . . . -69.1(8) ?
C10B N2B C3B C4B . . . . 53.8(8) ?
C2B C3B C4B C5B . . . . 61.6(8) ?
N2B C3B C4B C5B . . . . -174.0(6) ?
O1B N1B C5B C9B . . . . -45.4(9) ?
C1B N1B C5B C9B . . . . 157.4(7) ?
O1B N1B C5B C8B . . . . 74.1(8) ?
C1B N1B C5B C8B . . . . -83.1(8) ?
O1B N1B C5B C4B . . . . -162.2(6) ?
C1B N1B C5B C4B . . . . 40.5(10) ?
C3B C4B C5B N1B . . . . -48.2(9) ?
C3B C4B C5B C9B . . . . -165.0(7) ?
C3B C4B C5B C8B . . . . 73.4(9) ?
C11B N2B C12B C13B . . . . -77.3(8) ?
C10B N2B C12B C13B . . . . 39.8(9) ?
C3B N2B C12B C13B . . . . 162.0(7) ?
N2B C12B C13B C14B . . . . 165.2(7) ?
C12B C13B C14B C15B . . . . 68.8(10) ?
C13B C14B C15B C16B . . . . 173.3(7) ?
C14B C15B C16B C17B . . . . -179.9(7) ?
C15B C16B C17B C18B . . . . -179.4(7) ?
C16B C17B C18B C19B . . . . 179.6(7) ?
C17B C18B C19B C20B . . . . -180.0(7) ?
C18B C19B C20B C21B . . . . -179.7(7) ?
C19B C20B C21B C22B . . . . 178.9(8) ?
C20B C21B C22B C23B . . . . 178.2(8) ?
C21B C22B C23B C24B . . . . 177.5(8) ?
C22B C23B C24B C25B . . . . 176.6(8) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4A H401 I1A 3_566 0.99 3.06 4.012(8) 161.5 ?
C11A H11B O1A 4_576 0.98 2.44 3.417(9) 176.2 ?
C12A H12B S1B . 0.99 2.87 3.828(12) 161.9 ?
C12A H12B O2B . 0.99 2.44 3.393(13) 161.9 ?
C12A H12B O3B . 0.99 2.46 3.244(13) 135.7 ?
C13A H13A O1A 4_576 0.99 2.50 3.448(10) 160.3 ?
C6B H613 O1B 3_556 0.98 2.55 3.426(10) 149.0 ?
C9B H911 O2B 4_566 0.98 2.50 3.379(13) 148.6 ?
C12B H12C O4B 4_566 0.99 2.53 3.274(13) 131.9 ?
C11B H11D O4B . 0.98 2.55 3.445(14) 151.5 ?
C11B H11E I1A . 0.98 3.09 4.066(8) 172.9 ?
C13B H13C S1B . 0.99 2.88 3.866(13) 172.1 ?
C13B H13C O3B . 0.99 2.32 3.180(14) 144.8 ?

####################################################################### 
# 
# 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_stu8415
_database_code_depnum_ccdc_archive 'CCDC 1826205'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H54 I N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         537.61

_chemical_melting_point          ?

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

_cell_length_a                   25.2916(14)
_cell_length_b                   18.5641(9)
_cell_length_c                   12.4789(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.978(4)
_cell_angle_gamma                90
_cell_volume                     5851.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9137
_cell_measurement_theta_min      2.9542
_cell_measurement_theta_max      64.1965
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280

_exptl_absorpt_coefficient_mu    8.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison,
Wisconsin, USA.'
;
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.72

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine--focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            81597
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         66.82
_diffrn_reflns_theta_full        66.82
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.307 0.413 0.255 22 5 ' '
2 0.693 0.913 0.245 22 5 ' '
3 0.307 0.087 0.755 22 5 ' '
4 0.693 0.587 0.745 22 5 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
A badly disordered solvent molecule (probably one water molecule) was 
found in the asymmetrical unit and could not be satisfactorily refined.
The program SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18) was 
therefore used to remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule. 
;

_reflns_number_total             10306
_reflns_number_gt                7400
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1560
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         10306
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+10.8398P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.479
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.1-----1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX2 v.2014.1-----1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 v.2014.1-----1 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1A 1.23672(2) -0.07082(2) 0.69026(4) 0.04466(14) Uani d . . . 1 . .
O O1A 1.1312(2) 0.3161(2) 0.6801(4) 0.0500(13) Uani d . . . 1 . .
N N1A 1.1245(2) 0.2537(3) 0.7239(4) 0.0372(12) Uani d . . . 1 . .
N N2A 1.1083(2) 0.0558(3) 0.9033(4) 0.0387(13) Uani d . . . 1 . .
C C1A 1.1735(3) 0.2088(3) 0.7400(5) 0.0372(14) Uani d . . . 1 . .
C C2A 1.1587(3) 0.1307(3) 0.7693(5) 0.0400(15) Uani d . . . 1 . .
H H201 1.1444 0.1053 0.7043 0.048 Uiso calc U . R 1 . .
H H202 1.1908 0.1048 0.7969 0.048 Uiso calc U . R 1 . .
C C3A 1.1177(3) 0.1304(3) 0.8538(5) 0.0370(15) Uani d . . . 1 . .
H H3A 1.131 0.1629 0.9132 0.044 Uiso calc U . R 1 . .
C C4A 1.0677(3) 0.1640(3) 0.8040(5) 0.0359(14) Uani d . . . 1 . .
H H401 1.0385 0.1579 0.8531 0.043 Uiso calc U . R 1 . .
H H402 1.0576 0.1389 0.736 0.043 Uiso calc U . R 1 . .
C C5A 1.0754(3) 0.2443(3) 0.7815(5) 0.0366(15) Uani d . . . 1 . .
C C6A 1.2011(3) 0.2071(4) 0.6348(6) 0.0484(18) Uani d . . . 1 . .
H H601 1.1769 0.1877 0.5781 0.073 Uiso calc U . R 1 . .
H H602 1.2326 0.1764 0.6427 0.073 Uiso calc U . R 1 . .
H H603 1.2117 0.2561 0.6158 0.073 Uiso calc U . R 1 . .
C C7A 1.2103(3) 0.2429(4) 0.8266(6) 0.0443(16) Uani d . . . 1 . .
H H701 1.2148 0.2942 0.8108 0.066 Uiso calc U . R 1 . .
H H702 1.2448 0.2189 0.8281 0.066 Uiso calc U . R 1 . .
H H703 1.1949 0.2377 0.8966 0.066 Uiso calc U . R 1 . .
C C8A 1.0289(3) 0.2710(4) 0.7098(6) 0.0446(16) Uani d . . . 1 . .
H H801 1.03 0.3237 0.7057 0.067 Uiso calc U . R 1 . .
H H802 0.9957 0.2558 0.7397 0.067 Uiso calc U . R 1 . .
H H803 1.0313 0.2508 0.6377 0.067 Uiso calc U . R 1 . .
C C9A 1.0776(3) 0.2868(3) 0.8873(5) 0.0402(15) Uani d . . . 1 . .
H H901 1.1065 0.2683 0.9349 0.06 Uiso calc U . R 1 . .
H H902 1.0439 0.2814 0.922 0.06 Uiso calc U . R 1 . .
H H903 1.0837 0.3379 0.8724 0.06 Uiso calc U . R 1 . .
C C10A 1.0730(3) 0.0637(3) 0.9956(5) 0.0389(15) Uani d . . . 1 . .
H H10A 1.0372 0.0763 0.9684 0.058 Uiso calc U . R 1 . .
H H10B 1.0868 0.1019 1.0436 0.058 Uiso calc U . R 1 . .
H H10C 1.0721 0.0182 1.0352 0.058 Uiso calc U . R 1 . .
C C11A 1.0820(4) 0.0060(4) 0.8212(6) 0.056(2) Uani d . . . 1 . .
H H11A 1.0773 -0.0416 0.8533 0.084 Uiso calc U . R 1 . .
H H11B 1.1042 0.0016 0.7595 0.084 Uiso calc U . R 1 . .
H H11C 1.0474 0.0256 0.7974 0.084 Uiso calc U . R 1 . .
C C12A 1.1599(3) 0.0192(3) 0.9433(6) 0.0412(16) Uani d . . . 1 . .
H H12A 1.1509 -0.0264 0.979 0.049 Uiso calc U . R 1 . .
H H12B 1.1802 0.0067 0.8802 0.049 Uiso calc U . R 1 . .
C C13A 1.1952(3) 0.0628(3) 1.0201(6) 0.0422(16) Uani d . . . 1 . .
H H13A 1.1734 0.0883 1.0717 0.051 Uiso calc U . R 1 . .
H H13B 1.2147 0.0993 0.9798 0.051 Uiso calc U . R 1 . .
C C14A 1.2347(3) 0.0132(4) 1.0811(6) 0.0480(18) Uani d . . . 1 . .
H H14A 1.2149 -0.0254 1.1162 0.058 Uiso calc U . R 1 . .
H H14B 1.2576 -0.0098 1.0291 0.058 Uiso calc U . R 1 . .
C C15A 1.2697(3) 0.0522(4) 1.1661(7) 0.055(2) Uani d . . . 1 . .
H H15A 1.2468 0.0799 1.2131 0.066 Uiso calc U . R 1 . .
H H15B 1.2924 0.087 1.1299 0.066 Uiso calc U . R 1 . .
C C16A 1.3051(3) 0.0018(4) 1.2362(7) 0.0524(19) Uani d . . . 1 . .
H H16A 1.2828 -0.0366 1.265 0.063 Uiso calc U . R 1 . .
H H16B 1.3309 -0.0215 1.1903 0.063 Uiso calc U . R 1 . .
C C17A 1.3352(3) 0.0383(4) 1.3291(7) 0.061(2) Uani d . . . 1 . .
H H17A 1.3096 0.0648 1.3716 0.074 Uiso calc U . R 1 . .
H H17B 1.3596 0.0741 1.2999 0.074 Uiso calc U . R 1 . .
C C18A 1.3674(3) -0.0128(4) 1.4047(8) 0.062(2) Uani d . . . 1 . .
H H18A 1.3432 -0.0492 1.4329 0.074 Uiso calc U . R 1 . .
H H18B 1.3937 -0.0385 1.3627 0.074 Uiso calc U . R 1 . .
C C19A 1.3963(4) 0.0246(4) 1.4984(8) 0.067(2) Uani d . . . 1 . .
H H19A 1.4195 0.0621 1.4697 0.081 Uiso calc U . R 1 . .
H H19B 1.3698 0.0492 1.5411 0.081 Uiso calc U . R 1 . .
C C20A 1.4297(4) -0.0234(4) 1.5730(7) 0.061(2) Uani d . . . 1 . .
H H20A 1.4549 -0.0506 1.5302 0.073 Uiso calc U . R 1 . .
H H20B 1.4063 -0.0587 1.6066 0.073 Uiso calc U . R 1 . .
C C21A 1.4607(4) 0.0178(4) 1.6607(7) 0.065(2) Uani d . . . 1 . .
H H21A 1.4838 0.0529 1.6262 0.078 Uiso calc U . R 1 . .
H H21B 1.4352 0.0456 1.7019 0.078 Uiso calc U . R 1 . .
C C22A 1.4944(4) -0.0262(4) 1.7384(7) 0.062(2) Uani d . . . 1 . .
H H22A 1.5202 -0.0536 1.6977 0.075 Uiso calc U . R 1 . .
H H22B 1.4715 -0.0615 1.7732 0.075 Uiso calc U . R 1 . .
C C23A 1.5243(4) 0.0169(4) 1.8248(7) 0.070(3) Uani d . . . 1 . .
H H23A 1.5461 0.0535 1.7898 0.084 Uiso calc U . R 1 . .
H H23B 1.4983 0.043 1.867 0.084 Uiso calc U . R 1 . .
C C24A 1.5597(4) -0.0264(4) 1.9008(7) 0.066(2) Uani d . . . 1 . .
H H24A 1.5857 -0.0524 1.8587 0.079 Uiso calc U . R 1 . .
H H24B 1.5379 -0.0629 1.9359 0.079 Uiso calc U . R 1 . .
C C25A 1.5896(4) 0.0172(5) 1.9875(9) 0.083(3) Uani d . . . 1 . .
H H25A 1.6115 0.0535 1.9522 0.099 Uiso calc U . R 1 . .
H H25B 1.5635 0.0436 2.029 0.099 Uiso calc U . R 1 . .
C C26A 1.6248(4) -0.0252(6) 2.0644(9) 0.085(3) Uani d . . . 1 . .
H H26A 1.6035 -0.0604 2.1017 0.127 Uiso calc U . R 1 . .
H H26B 1.6421 0.0075 2.1169 0.127 Uiso calc U . R 1 . .
H H26C 1.6517 -0.0503 2.0249 0.127 Uiso calc U . R 1 . .
I I1B 0.92505(2) 0.14843(2) 0.92962(3) 0.03567(13) Uani d . . . 1 . .
O O1B 1.08401(19) 0.0256(2) 0.5340(4) 0.0464(12) Uani d . . . 1 . .
N N1B 1.1066(2) -0.0277(2) 0.4887(4) 0.0342(12) Uani d . . . 1 . .
N N2B 1.18329(19) -0.2094(2) 0.3425(4) 0.0306(11) Uani d . . . 1 . .
C C1B 1.1425(2) -0.0100(3) 0.4012(5) 0.0328(13) Uani d . . . 1 . .
C C2B 1.1787(3) -0.0741(3) 0.3799(5) 0.0328(13) Uani d . . . 1 . .
H H211 1.1966 -0.0657 0.3123 0.039 Uiso calc U . R 1 . .
H H212 1.2063 -0.0778 0.4388 0.039 Uiso calc U . R 1 . .
C C3B 1.1482(2) -0.1448(3) 0.3712(5) 0.0300(13) Uani d . . . 1 . .
H H3B 1.1197 -0.1395 0.3132 0.036 Uiso calc U . R 1 . .
C C4B 1.1221(2) -0.1579(3) 0.4760(5) 0.0294(13) Uani d . . . 1 . .
H H411 1.1496 -0.1586 0.5354 0.035 Uiso calc U . R 1 . .
H H412 1.1046 -0.2056 0.4733 0.035 Uiso calc U . R 1 . .
C C5B 1.0809(2) -0.0997(3) 0.4986(5) 0.0322(13) Uani d . . . 1 . .
C C6B 1.1096(3) 0.0122(3) 0.2996(5) 0.0419(16) Uani d . . . 1 . .
H H611 1.0961 -0.031 0.2623 0.063 Uiso calc U . R 1 . .
H H612 1.1319 0.0395 0.2522 0.063 Uiso calc U . R 1 . .
H H613 1.0798 0.0422 0.3197 0.063 Uiso calc U . R 1 . .
C C7B 1.1775(3) 0.0529(3) 0.4406(6) 0.0393(15) Uani d . . . 1 . .
H H711 1.1554 0.0953 0.4518 0.059 Uiso calc U . R 1 . .
H H712 1.2032 0.064 0.3868 0.059 Uiso calc U . R 1 . .
H H713 1.1964 0.0397 0.5083 0.059 Uiso calc U . R 1 . .
C C8B 1.0321(3) -0.1042(4) 0.4208(6) 0.0419(16) Uani d . . . 1 . .
H H811 1.0086 -0.0634 0.4331 0.063 Uiso calc U . R 1 . .
H H812 1.0133 -0.1494 0.4326 0.063 Uiso calc U . R 1 . .
H H813 1.0433 -0.1026 0.3468 0.063 Uiso calc U . R 1 . .
C C9B 1.0645(3) -0.1090(4) 0.6139(6) 0.0437(17) Uani d . . . 1 . .
H H911 1.0951 -0.1002 0.6636 0.065 Uiso calc U . R 1 . .
H H912 1.0515 -0.1582 0.6239 0.065 Uiso calc U . R 1 . .
H H913 1.0364 -0.0746 0.6283 0.065 Uiso calc U . R 1 . .
C C10B 1.2126(3) -0.1913(3) 0.2452(5) 0.0356(14) Uani d . . . 1 . .
H H10D 1.2275 -0.2354 0.2159 0.053 Uiso calc U . R 1 . .
H H10E 1.2413 -0.1575 0.2648 0.053 Uiso calc U . R 1 . .
H H10F 1.1882 -0.1692 0.1912 0.053 Uiso calc U . R 1 . .
C C11B 1.1482(3) -0.2727(3) 0.3119(5) 0.0339(14) Uani d . . . 1 . .
H H11D 1.1241 -0.2593 0.2511 0.051 Uiso calc U . R 1 . .
H H11E 1.1276 -0.2863 0.3731 0.051 Uiso calc U . R 1 . .
H H11F 1.1701 -0.3135 0.2915 0.051 Uiso calc U . R 1 . .
C C12B 1.2216(3) -0.2295(3) 0.4368(5) 0.0352(14) Uani d . . . 1 . .
H H12C 1.2359 -0.1847 0.4702 0.042 Uiso calc U . R 1 . .
H H12D 1.2017 -0.2552 0.4913 0.042 Uiso calc U . R 1 . .
C C13B 1.2678(2) -0.2766(3) 0.4065(5) 0.0375(15) Uani d . . . 1 . .
H H13C 1.2543 -0.3165 0.36 0.045 Uiso calc U . R 1 . .
H H13D 1.2924 -0.2476 0.3648 0.045 Uiso calc U . R 1 . .
C C14B 1.2979(3) -0.3078(4) 0.5042(5) 0.0410(16) Uani d . . . 1 . .
H H14C 1.3237 -0.3435 0.4796 0.049 Uiso calc U . R 1 . .
H H14D 1.2725 -0.3339 0.5478 0.049 Uiso calc U . R 1 . .
C C15B 1.3274(3) -0.2527(3) 0.5756(5) 0.0383(15) Uani d . . . 1 . .
H H15C 1.3014 -0.2197 0.6065 0.046 Uiso calc U . R 1 . .
H H15D 1.3507 -0.2235 0.5313 0.046 Uiso calc U . R 1 . .
C C16B 1.3608(2) -0.2882(3) 0.6667(5) 0.0349(14) Uani d . . . 1 . .
H H16C 1.3371 -0.3176 0.7097 0.042 Uiso calc U . R 1 . .
H H16D 1.3863 -0.3214 0.6347 0.042 Uiso calc U . R 1 . .
C C17B 1.3914(3) -0.2373(3) 0.7415(5) 0.0356(14) Uani d . . . 1 . .
H H17C 1.3663 -0.2041 0.7746 0.043 Uiso calc U . R 1 . .
H H17D 1.4157 -0.2081 0.6997 0.043 Uiso calc U . R 1 . .
C C18B 1.4233(3) -0.2775(3) 0.8299(5) 0.0360(14) Uani d . . . 1 . .
H H18C 1.3988 -0.3076 0.8701 0.043 Uiso calc U . R 1 . .
H H18D 1.4485 -0.3102 0.7961 0.043 Uiso calc U . R 1 . .
C C19B 1.4544(3) -0.2291(3) 0.9094(5) 0.0377(14) Uani d . . . 1 . .
H H19C 1.4789 -0.1987 0.8698 0.045 Uiso calc U . R 1 . .
H H19D 1.4294 -0.1968 0.9445 0.045 Uiso calc U . R 1 . .
C C20B 1.4859(3) -0.2716(3) 0.9950(5) 0.0365(14) Uani d . . . 1 . .
H H20C 1.5107 -0.3039 0.9594 0.044 Uiso calc U . R 1 . .
H H20D 1.4612 -0.3022 1.0338 0.044 Uiso calc U . R 1 . .
C C21B 1.5174(3) -0.2250(3) 1.0763(5) 0.0358(14) Uani d . . . 1 . .
H H21C 1.5417 -0.1938 1.0375 0.043 Uiso calc U . R 1 . .
H H21D 1.4925 -0.1933 1.1129 0.043 Uiso calc U . R 1 . .
C C22B 1.5493(3) -0.2684(3) 1.1603(5) 0.0351(14) Uani d . . . 1 . .
H H22C 1.5751 -0.2989 1.1241 0.042 Uiso calc U . R 1 . .
H H22D 1.5252 -0.3006 1.1979 0.042 Uiso calc U . R 1 . .
C C23B 1.5791(3) -0.2207(3) 1.2425(5) 0.0388(15) Uani d . . . 1 . .
H H23C 1.5531 -0.1912 1.2799 0.047 Uiso calc U . R 1 . .
H H23D 1.6023 -0.1875 1.2045 0.047 Uiso calc U . R 1 . .
C C24B 1.6128(3) -0.2632(4) 1.3262(6) 0.0418(16) Uani d . . . 1 . .
H H24C 1.59 -0.2981 1.3619 0.05 Uiso calc U . R 1 . .
H H24D 1.64 -0.2908 1.2893 0.05 Uiso calc U . R 1 . .
C C25B 1.6399(3) -0.2152(4) 1.4104(6) 0.0471(17) Uani d . . . 1 . .
H H25C 1.6641 -0.1821 1.3747 0.056 Uiso calc U . R 1 . .
H H25D 1.6127 -0.1856 1.4439 0.056 Uiso calc U . R 1 . .
C C26B 1.6712(3) -0.2557(4) 1.4977(6) 0.0544(19) Uani d . . . 1 . .
H H26D 1.6475 -0.2879 1.5348 0.082 Uiso calc U . R 1 . .
H H26E 1.6874 -0.2213 1.5491 0.082 Uiso calc U . R 1 . .
H H26F 1.699 -0.2841 1.4657 0.082 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A N1A . 1.296(6) ?
N1A C5A . 1.478(9) ?
N1A C1A . 1.498(9) ?
N2A C10A . 1.501(8) ?
N2A C11A . 1.509(9) ?
N2A C12A . 1.530(9) ?
N2A C3A . 1.541(7) ?
C1A C6A . 1.519(9) ?
C1A C7A . 1.527(9) ?
C1A C2A . 1.546(8) ?
C2A C3A . 1.517(9) ?
C2A H201 . 0.99 ?
C2A H202 . 0.99 ?
C3A C4A . 1.514(9) ?
C3A H3A . 1.0 ?
C4A C5A . 1.531(8) ?
C4A H401 . 0.99 ?
C4A H402 . 0.99 ?
C5A C8A . 1.523(10) ?
C5A C9A . 1.535(9) ?
C6A H601 . 0.98 ?
C6A H602 . 0.98 ?
C6A H603 . 0.98 ?
C7A H701 . 0.98 ?
C7A H702 . 0.98 ?
C7A H703 . 0.98 ?
C8A H801 . 0.98 ?
C8A H802 . 0.98 ?
C8A H803 . 0.98 ?
C9A H901 . 0.98 ?
C9A H902 . 0.98 ?
C9A H903 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C10A H10C . 0.98 ?
C11A H11A . 0.98 ?
C11A H11B . 0.98 ?
C11A H11C . 0.98 ?
C12A C13A . 1.512(10) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C13A C14A . 1.531(10) ?
C13A H13A . 0.99 ?
C13A H13B . 0.99 ?
C14A C15A . 1.527(11) ?
C14A H14A . 0.99 ?
C14A H14B . 0.99 ?
C15A C16A . 1.536(11) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A C17A . 1.512(12) ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
C17A C18A . 1.541(11) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C18A C19A . 1.514(13) ?
C18A H18A . 0.99 ?
C18A H18B . 0.99 ?
C19A C20A . 1.513(12) ?
C19A H19A . 0.99 ?
C19A H19B . 0.99 ?
C20A C21A . 1.519(12) ?
C20A H20A . 0.99 ?
C20A H20B . 0.99 ?
C21A C22A . 1.498(12) ?
C21A H21A . 0.99 ?
C21A H21B . 0.99 ?
C22A C23A . 1.513(13) ?
C22A H22A . 0.99 ?
C22A H22B . 0.99 ?
C23A C24A . 1.504(13) ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C24A C25A . 1.521(13) ?
C24A H24A . 0.99 ?
C24A H24B . 0.99 ?
C25A C26A . 1.498(15) ?
C25A H25A . 0.99 ?
C25A H25B . 0.99 ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
O1B N1B . 1.288(6) ?
N1B C1B . 1.493(8) ?
N1B C5B . 1.495(8) ?
N2B C10B . 1.493(8) ?
N2B C11B . 1.510(8) ?
N2B C12B . 1.531(8) ?
N2B C3B . 1.544(7) ?
C1B C7B . 1.531(8) ?
C1B C2B . 1.533(8) ?
C1B C6B . 1.535(9) ?
C2B C3B . 1.523(8) ?
C2B H211 . 0.99 ?
C2B H212 . 0.99 ?
C3B C4B . 1.515(8) ?
C3B H3B . 1.0 ?
C4B C5B . 1.538(8) ?
C4B H411 . 0.99 ?
C4B H412 . 0.99 ?
C5B C9B . 1.528(10) ?
C5B C8B . 1.532(9) ?
C6B H611 . 0.98 ?
C6B H612 . 0.98 ?
C6B H613 . 0.98 ?
C7B H711 . 0.98 ?
C7B H712 . 0.98 ?
C7B H713 . 0.98 ?
C8B H811 . 0.98 ?
C8B H812 . 0.98 ?
C8B H813 . 0.98 ?
C9B H911 . 0.98 ?
C9B H912 . 0.98 ?
C9B H913 . 0.98 ?
C10B H10D . 0.98 ?
C10B H10E . 0.98 ?
C10B H10F . 0.98 ?
C11B H11D . 0.98 ?
C11B H11E . 0.98 ?
C11B H11F . 0.98 ?
C12B C13B . 1.523(8) ?
C12B H12C . 0.99 ?
C12B H12D . 0.99 ?
C13B C14B . 1.517(9) ?
C13B H13C . 0.99 ?
C13B H13D . 0.99 ?
C14B C15B . 1.527(9) ?
C14B H14C . 0.99 ?
C14B H14D . 0.99 ?
C15B C16B . 1.531(9) ?
C15B H15C . 0.99 ?
C15B H15D . 0.99 ?
C16B C17B . 1.512(9) ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
C17B C18B . 1.527(9) ?
C17B H17C . 0.99 ?
C17B H17D . 0.99 ?
C18B C19B . 1.524(9) ?
C18B H18C . 0.99 ?
C18B H18D . 0.99 ?
C19B C20B . 1.520(9) ?
C19B H19C . 0.99 ?
C19B H19D . 0.99 ?
C20B C21B . 1.525(8) ?
C20B H20C . 0.99 ?
C20B H20D . 0.99 ?
C21B C22B . 1.521(9) ?
C21B H21C . 0.99 ?
C21B H21D . 0.99 ?
C22B C23B . 1.523(9) ?
C22B H22C . 0.99 ?
C22B H22D . 0.99 ?
C23B C24B . 1.533(9) ?
C23B H23C . 0.99 ?
C23B H23D . 0.99 ?
C24B C25B . 1.514(10) ?
C24B H24C . 0.99 ?
C24B H24D . 0.99 ?
C25B C26B . 1.512(10) ?
C25B H25C . 0.99 ?
C25B H25D . 0.99 ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A N1A C5A . . 116.2(5) ?
O1A N1A C1A . . 115.4(5) ?
C5A N1A C1A . . 125.4(5) ?
C10A N2A C11A . . 108.8(5) ?
C10A N2A C12A . . 108.9(5) ?
C11A N2A C12A . . 106.8(5) ?
C10A N2A C3A . . 109.2(5) ?
C11A N2A C3A . . 110.5(5) ?
C12A N2A C3A . . 112.5(5) ?
N1A C1A C6A . . 108.1(5) ?
N1A C1A C7A . . 109.5(5) ?
C6A C1A C7A . . 109.3(6) ?
N1A C1A C2A . . 110.2(5) ?
C6A C1A C2A . . 108.2(5) ?
C7A C1A C2A . . 111.5(5) ?
C3A C2A C1A . . 110.5(5) ?
C3A C2A H201 . . 109.5 ?
C1A C2A H201 . . 109.5 ?
C3A C2A H202 . . 109.5 ?
C1A C2A H202 . . 109.5 ?
H201 C2A H202 . . 108.1 ?
C4A C3A C2A . . 107.5(5) ?
C4A C3A N2A . . 113.1(5) ?
C2A C3A N2A . . 114.0(5) ?
C4A C3A H3A . . 107.3 ?
C2A C3A H3A . . 107.3 ?
N2A C3A H3A . . 107.3 ?
C3A C4A C5A . . 111.4(5) ?
C3A C4A H401 . . 109.4 ?
C5A C4A H401 . . 109.4 ?
C3A C4A H402 . . 109.4 ?
C5A C4A H402 . . 109.4 ?
H401 C4A H402 . . 108.0 ?
N1A C5A C8A . . 108.5(5) ?
N1A C5A C4A . . 108.8(5) ?
C8A C5A C4A . . 108.8(5) ?
N1A C5A C9A . . 111.3(5) ?
C8A C5A C9A . . 109.3(6) ?
C4A C5A C9A . . 110.0(5) ?
C1A C6A H601 . . 109.5 ?
C1A C6A H602 . . 109.5 ?
H601 C6A H602 . . 109.5 ?
C1A C6A H603 . . 109.5 ?
H601 C6A H603 . . 109.5 ?
H602 C6A H603 . . 109.5 ?
C1A C7A H701 . . 109.5 ?
C1A C7A H702 . . 109.5 ?
H701 C7A H702 . . 109.5 ?
C1A C7A H703 . . 109.5 ?
H701 C7A H703 . . 109.5 ?
H702 C7A H703 . . 109.5 ?
C5A C8A H801 . . 109.5 ?
C5A C8A H802 . . 109.5 ?
H801 C8A H802 . . 109.5 ?
C5A C8A H803 . . 109.5 ?
H801 C8A H803 . . 109.5 ?
H802 C8A H803 . . 109.5 ?
C5A C9A H901 . . 109.5 ?
C5A C9A H902 . . 109.5 ?
H901 C9A H902 . . 109.5 ?
C5A C9A H903 . . 109.5 ?
H901 C9A H903 . . 109.5 ?
H902 C9A H903 . . 109.5 ?
N2A C10A H10A . . 109.5 ?
N2A C10A H10B . . 109.5 ?
H10A C10A H10B . . 109.5 ?
N2A C10A H10C . . 109.5 ?
H10A C10A H10C . . 109.5 ?
H10B C10A H10C . . 109.5 ?
N2A C11A H11A . . 109.5 ?
N2A C11A H11B . . 109.5 ?
H11A C11A H11B . . 109.5 ?
N2A C11A H11C . . 109.5 ?
H11A C11A H11C . . 109.5 ?
H11B C11A H11C . . 109.5 ?
C13A C12A N2A . . 115.8(5) ?
C13A C12A H12A . . 108.3 ?
N2A C12A H12A . . 108.3 ?
C13A C12A H12B . . 108.3 ?
N2A C12A H12B . . 108.3 ?
H12A C12A H12B . . 107.4 ?
C12A C13A C14A . . 110.1(5) ?
C12A C13A H13A . . 109.6 ?
C14A C13A H13A . . 109.6 ?
C12A C13A H13B . . 109.6 ?
C14A C13A H13B . . 109.6 ?
H13A C13A H13B . . 108.2 ?
C15A C14A C13A . . 113.6(6) ?
C15A C14A H14A . . 108.8 ?
C13A C14A H14A . . 108.8 ?
C15A C14A H14B . . 108.8 ?
C13A C14A H14B . . 108.8 ?
H14A C14A H14B . . 107.7 ?
C14A C15A C16A . . 114.0(6) ?
C14A C15A H15A . . 108.7 ?
C16A C15A H15A . . 108.7 ?
C14A C15A H15B . . 108.7 ?
C16A C15A H15B . . 108.7 ?
H15A C15A H15B . . 107.6 ?
C17A C16A C15A . . 114.8(6) ?
C17A C16A H16A . . 108.6 ?
C15A C16A H16A . . 108.6 ?
C17A C16A H16B . . 108.6 ?
C15A C16A H16B . . 108.6 ?
H16A C16A H16B . . 107.5 ?
C16A C17A C18A . . 115.1(6) ?
C16A C17A H17A . . 108.5 ?
C18A C17A H17A . . 108.5 ?
C16A C17A H17B . . 108.5 ?
C18A C17A H17B . . 108.5 ?
H17A C17A H17B . . 107.5 ?
C19A C18A C17A . . 114.2(7) ?
C19A C18A H18A . . 108.7 ?
C17A C18A H18A . . 108.7 ?
C19A C18A H18B . . 108.7 ?
C17A C18A H18B . . 108.7 ?
H18A C18A H18B . . 107.6 ?
C20A C19A C18A . . 115.9(7) ?
C20A C19A H19A . . 108.3 ?
C18A C19A H19A . . 108.3 ?
C20A C19A H19B . . 108.3 ?
C18A C19A H19B . . 108.3 ?
H19A C19A H19B . . 107.4 ?
C19A C20A C21A . . 113.5(7) ?
C19A C20A H20A . . 108.9 ?
C21A C20A H20A . . 108.9 ?
C19A C20A H20B . . 108.9 ?
C21A C20A H20B . . 108.9 ?
H20A C20A H20B . . 107.7 ?
C22A C21A C20A . . 116.6(7) ?
C22A C21A H21A . . 108.2 ?
C20A C21A H21A . . 108.2 ?
C22A C21A H21B . . 108.2 ?
C20A C21A H21B . . 108.2 ?
H21A C21A H21B . . 107.3 ?
C21A C22A C23A . . 114.8(7) ?
C21A C22A H22A . . 108.6 ?
C23A C22A H22A . . 108.6 ?
C21A C22A H22B . . 108.6 ?
C23A C22A H22B . . 108.6 ?
H22A C22A H22B . . 107.5 ?
C24A C23A C22A . . 115.2(7) ?
C24A C23A H23A . . 108.5 ?
C22A C23A H23A . . 108.5 ?
C24A C23A H23B . . 108.5 ?
C22A C23A H23B . . 108.5 ?
H23A C23A H23B . . 107.5 ?
C23A C24A C25A . . 115.0(8) ?
C23A C24A H24A . . 108.5 ?
C25A C24A H24A . . 108.5 ?
C23A C24A H24B . . 108.5 ?
C25A C24A H24B . . 108.5 ?
H24A C24A H24B . . 107.5 ?
C26A C25A C24A . . 115.7(8) ?
C26A C25A H25A . . 108.4 ?
C24A C25A H25A . . 108.4 ?
C26A C25A H25B . . 108.4 ?
C24A C25A H25B . . 108.4 ?
H25A C25A H25B . . 107.4 ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
O1B N1B C1B . . 116.9(5) ?
O1B N1B C5B . . 116.5(5) ?
C1B N1B C5B . . 122.7(5) ?
C10B N2B C11B . . 106.2(5) ?
C10B N2B C12B . . 111.0(5) ?
C11B N2B C12B . . 110.2(4) ?
C10B N2B C3B . . 109.2(4) ?
C11B N2B C3B . . 109.0(4) ?
C12B N2B C3B . . 111.1(4) ?
N1B C1B C7B . . 107.2(5) ?
N1B C1B C2B . . 110.3(5) ?
C7B C1B C2B . . 107.9(5) ?
N1B C1B C6B . . 109.8(5) ?
C7B C1B C6B . . 109.9(5) ?
C2B C1B C6B . . 111.6(5) ?
C3B C2B C1B . . 112.2(5) ?
C3B C2B H211 . . 109.2 ?
C1B C2B H211 . . 109.2 ?
C3B C2B H212 . . 109.2 ?
C1B C2B H212 . . 109.2 ?
H211 C2B H212 . . 107.9 ?
C4B C3B C2B . . 108.6(5) ?
C4B C3B N2B . . 110.9(4) ?
C2B C3B N2B . . 113.0(5) ?
C4B C3B H3B . . 108.1 ?
C2B C3B H3B . . 108.1 ?
N2B C3B H3B . . 108.1 ?
C3B C4B C5B . . 112.1(5) ?
C3B C4B H411 . . 109.2 ?
C5B C4B H411 . . 109.2 ?
C3B C4B H412 . . 109.2 ?
C5B C4B H412 . . 109.2 ?
H411 C4B H412 . . 107.9 ?
N1B C5B C9B . . 108.6(5) ?
N1B C5B C8B . . 109.7(5) ?
C9B C5B C8B . . 110.1(5) ?
N1B C5B C4B . . 108.1(5) ?
C9B C5B C4B . . 108.2(5) ?
C8B C5B C4B . . 112.1(5) ?
C1B C6B H611 . . 109.5 ?
C1B C6B H612 . . 109.5 ?
H611 C6B H612 . . 109.5 ?
C1B C6B H613 . . 109.5 ?
H611 C6B H613 . . 109.5 ?
H612 C6B H613 . . 109.5 ?
C1B C7B H711 . . 109.5 ?
C1B C7B H712 . . 109.5 ?
H711 C7B H712 . . 109.5 ?
C1B C7B H713 . . 109.5 ?
H711 C7B H713 . . 109.5 ?
H712 C7B H713 . . 109.5 ?
C5B C8B H811 . . 109.5 ?
C5B C8B H812 . . 109.5 ?
H811 C8B H812 . . 109.5 ?
C5B C8B H813 . . 109.5 ?
H811 C8B H813 . . 109.5 ?
H812 C8B H813 . . 109.5 ?
C5B C9B H911 . . 109.5 ?
C5B C9B H912 . . 109.5 ?
H911 C9B H912 . . 109.5 ?
C5B C9B H913 . . 109.5 ?
H911 C9B H913 . . 109.5 ?
H912 C9B H913 . . 109.5 ?
N2B C10B H10D . . 109.5 ?
N2B C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
N2B C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
H10E C10B H10F . . 109.5 ?
N2B C11B H11D . . 109.5 ?
N2B C11B H11E . . 109.5 ?
H11D C11B H11E . . 109.5 ?
N2B C11B H11F . . 109.5 ?
H11D C11B H11F . . 109.5 ?
H11E C11B H11F . . 109.5 ?
C13B C12B N2B . . 114.4(5) ?
C13B C12B H12C . . 108.7 ?
N2B C12B H12C . . 108.7 ?
C13B C12B H12D . . 108.7 ?
N2B C12B H12D . . 108.7 ?
H12C C12B H12D . . 107.6 ?
C14B C13B C12B . . 112.2(6) ?
C14B C13B H13C . . 109.2 ?
C12B C13B H13C . . 109.2 ?
C14B C13B H13D . . 109.2 ?
C12B C13B H13D . . 109.2 ?
H13C C13B H13D . . 107.9 ?
C13B C14B C15B . . 114.9(5) ?
C13B C14B H14C . . 108.5 ?
C15B C14B H14C . . 108.5 ?
C13B C14B H14D . . 108.5 ?
C15B C14B H14D . . 108.5 ?
H14C C14B H14D . . 107.5 ?
C14B C15B C16B . . 112.3(5) ?
C14B C15B H15C . . 109.1 ?
C16B C15B H15C . . 109.1 ?
C14B C15B H15D . . 109.1 ?
C16B C15B H15D . . 109.1 ?
H15C C15B H15D . . 107.9 ?
C17B C16B C15B . . 115.8(5) ?
C17B C16B H16C . . 108.3 ?
C15B C16B H16C . . 108.3 ?
C17B C16B H16D . . 108.3 ?
C15B C16B H16D . . 108.3 ?
H16C C16B H16D . . 107.4 ?
C16B C17B C18B . . 112.1(5) ?
C16B C17B H17C . . 109.2 ?
C18B C17B H17C . . 109.2 ?
C16B C17B H17D . . 109.2 ?
C18B C17B H17D . . 109.2 ?
H17C C17B H17D . . 107.9 ?
C19B C18B C17B . . 114.7(5) ?
C19B C18B H18C . . 108.6 ?
C17B C18B H18C . . 108.6 ?
C19B C18B H18D . . 108.6 ?
C17B C18B H18D . . 108.6 ?
H18C C18B H18D . . 107.6 ?
C20B C19B C18B . . 112.7(5) ?
C20B C19B H19C . . 109.1 ?
C18B C19B H19C . . 109.1 ?
C20B C19B H19D . . 109.1 ?
C18B C19B H19D . . 109.1 ?
H19C C19B H19D . . 107.8 ?
C19B C20B C21B . . 114.2(5) ?
C19B C20B H20C . . 108.7 ?
C21B C20B H20C . . 108.7 ?
C19B C20B H20D . . 108.7 ?
C21B C20B H20D . . 108.7 ?
H20C C20B H20D . . 107.6 ?
C22B C21B C20B . . 113.5(5) ?
C22B C21B H21C . . 108.9 ?
C20B C21B H21C . . 108.9 ?
C22B C21B H21D . . 108.9 ?
C20B C21B H21D . . 108.9 ?
H21C C21B H21D . . 107.7 ?
C21B C22B C23B . . 112.5(5) ?
C21B C22B H22C . . 109.1 ?
C23B C22B H22C . . 109.1 ?
C21B C22B H22D . . 109.1 ?
C23B C22B H22D . . 109.1 ?
H22C C22B H22D . . 107.8 ?
C22B C23B C24B . . 113.4(5) ?
C22B C23B H23C . . 108.9 ?
C24B C23B H23C . . 108.9 ?
C22B C23B H23D . . 108.9 ?
C24B C23B H23D . . 108.9 ?
H23C C23B H23D . . 107.7 ?
C25B C24B C23B . . 112.7(6) ?
C25B C24B H24C . . 109.0 ?
C23B C24B H24C . . 109.0 ?
C25B C24B H24D . . 109.0 ?
C23B C24B H24D . . 109.0 ?
H24C C24B H24D . . 107.8 ?
C26B C25B C24B . . 114.1(6) ?
C26B C25B H25C . . 108.7 ?
C24B C25B H25C . . 108.7 ?
C26B C25B H25D . . 108.7 ?
C24B C25B H25D . . 108.7 ?
H25C C25B H25D . . 107.6 ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1A N1A C1A C6A . . . . -49.7(7) ?
C5A N1A C1A C6A . . . . 150.5(6) ?
O1A N1A C1A C7A . . . . 69.2(7) ?
C5A N1A C1A C7A . . . . -90.6(7) ?
O1A N1A C1A C2A . . . . -167.8(5) ?
C5A N1A C1A C2A . . . . 32.4(8) ?
N1A C1A C2A C3A . . . . -45.4(7) ?
C6A C1A C2A C3A . . . . -163.4(6) ?
C7A C1A C2A C3A . . . . 76.3(7) ?
C1A C2A C3A C4A . . . . 64.7(7) ?
C1A C2A C3A N2A . . . . -169.1(5) ?
C10A N2A C3A C4A . . . . -64.7(7) ?
C11A N2A C3A C4A . . . . 55.0(7) ?
C12A N2A C3A C4A . . . . 174.3(5) ?
C10A N2A C3A C2A . . . . 172.2(6) ?
C11A N2A C3A C2A . . . . -68.1(8) ?
C12A N2A C3A C2A . . . . 51.2(7) ?
C2A C3A C4A C5A . . . . -67.6(6) ?
N2A C3A C4A C5A . . . . 165.7(5) ?
O1A N1A C5A C8A . . . . 48.2(7) ?
C1A N1A C5A C8A . . . . -152.1(6) ?
O1A N1A C5A C4A . . . . 166.5(5) ?
C1A N1A C5A C4A . . . . -33.9(8) ?
O1A N1A C5A C9A . . . . -72.1(7) ?
C1A N1A C5A C9A . . . . 87.5(7) ?
C3A C4A C5A N1A . . . . 49.3(7) ?
C3A C4A C5A C8A . . . . 167.4(5) ?
C3A C4A C5A C9A . . . . -72.9(7) ?
C10A N2A C12A C13A . . . . -67.5(6) ?
C11A N2A C12A C13A . . . . 175.1(5) ?
C3A N2A C12A C13A . . . . 53.7(7) ?
N2A C12A C13A C14A . . . . 161.5(5) ?
C12A C13A C14A C15A . . . . -176.1(6) ?
C13A C14A C15A C16A . . . . 173.6(6) ?
C14A C15A C16A C17A . . . . -173.1(7) ?
C15A C16A C17A C18A . . . . 175.5(7) ?
C16A C17A C18A C19A . . . . -178.8(7) ?
C17A C18A C19A C20A . . . . -178.3(7) ?
C18A C19A C20A C21A . . . . 175.9(8) ?
C19A C20A C21A C22A . . . . 179.5(8) ?
C20A C21A C22A C23A . . . . -179.7(7) ?
C21A C22A C23A C24A . . . . -177.9(7) ?
C22A C23A C24A C25A . . . . -180.0(8) ?
C23A C24A C25A C26A . . . . 179.5(8) ?
O1B N1B C1B C7B . . . . 45.4(7) ?
C5B N1B C1B C7B . . . . -157.6(5) ?
O1B N1B C1B C2B . . . . 162.6(5) ?
C5B N1B C1B C2B . . . . -40.3(8) ?
O1B N1B C1B C6B . . . . -73.9(6) ?
C5B N1B C1B C6B . . . . 83.1(6) ?
N1B C1B C2B C3B . . . . 46.9(7) ?
C7B C1B C2B C3B . . . . 163.8(5) ?
C6B C1B C2B C3B . . . . -75.4(7) ?
C1B C2B C3B C4B . . . . -60.2(7) ?
C1B C2B C3B N2B . . . . 176.3(5) ?
C10B N2B C3B C4B . . . . -174.2(5) ?
C11B N2B C3B C4B . . . . 70.2(6) ?
C12B N2B C3B C4B . . . . -51.4(6) ?
C10B N2B C3B C2B . . . . -52.0(7) ?
C11B N2B C3B C2B . . . . -167.6(5) ?
C12B N2B C3B C2B . . . . 70.8(6) ?
C2B C3B C4B C5B . . . . 63.4(6) ?
N2B C3B C4B C5B . . . . -171.8(5) ?
O1B N1B C5B C9B . . . . -43.4(7) ?
C1B N1B C5B C9B . . . . 159.5(5) ?
O1B N1B C5B C8B . . . . 76.9(7) ?
C1B N1B C5B C8B . . . . -80.2(7) ?
O1B N1B C5B C4B . . . . -160.6(5) ?
C1B N1B C5B C4B . . . . 42.2(7) ?
C3B C4B C5B N1B . . . . -52.0(7) ?
C3B C4B C5B C9B . . . . -169.4(5) ?
C3B C4B C5B C8B . . . . 69.0(7) ?
C10B N2B C12B C13B . . . . -41.1(7) ?
C11B N2B C12B C13B . . . . 76.2(6) ?
C3B N2B C12B C13B . . . . -162.9(5) ?
N2B C12B C13B C14B . . . . -168.0(5) ?
C12B C13B C14B C15B . . . . -66.8(8) ?
C13B C14B C15B C16B . . . . -174.8(6) ?
C14B C15B C16B C17B . . . . -180.0(6) ?
C15B C16B C17B C18B . . . . 179.8(5) ?
C16B C17B C18B C19B . . . . -179.0(5) ?
C17B C18B C19B C20B . . . . -179.4(5) ?
C18B C19B C20B C21B . . . . -179.8(5) ?
C19B C20B C21B C22B . . . . -179.1(6) ?
C20B C21B C22B C23B . . . . -178.3(6) ?
C21B C22B C23B C24B . . . . -178.3(6) ?
C22B C23B C24B C25B . . . . -177.1(6) ?
C23B C24B C25B C26B . . . . 176.8(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_stu8568
_database_code_depnum_ccdc_archive 'CCDC 1826207'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H60 Cl N2 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         496.22

_chemical_melting_point          ?

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

_cell_length_a                   23.7688(8)
_cell_length_b                   9.2641(3)
_cell_length_c                   14.0543(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.476(2)
_cell_angle_gamma                90
_cell_volume                     3043.12(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      3.7824
_cell_measurement_theta_max      68.2761
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.054
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108

_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           ' Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            28180
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_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_number_total             5221
_reflns_number_gt                4073
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1258
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_number_reflns         5221
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+3.8445P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.1.1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.05973(3) -0.84842(7) -0.06870(5) 0.02281(18) Uani d . . . 1 . .
N N1 0.15813(9) -0.3463(2) 0.11813(15) 0.0135(5) Uani d . . . 1 . .
N N2 0.11338(9) 0.0189(2) 0.28258(16) 0.0116(5) Uani d . . . 1 . .
O O1 0.17871(8) -0.4574(2) 0.08106(14) 0.0193(4) Uani d . . . 1 . .
O O2 0.17516(11) -0.7622(2) 0.07597(17) 0.0286(5) Uani d . . . 1 . .
H H2C 0.1752(14) -0.674(4) 0.078(2) 0.033(10) Uiso d . . . 1 . .
H H2D 0.1422(18) -0.783(4) 0.036(3) 0.057(13) Uiso d . . . 1 . .
O O3 0.04081(10) -1.1865(2) -0.05578(17) 0.0256(5) Uani d . . . 1 . .
H H3A 0.0466(15) -1.095(4) -0.060(3) 0.040(11) Uiso d . . . 1 . .
H H3B 0.0159(16) -1.192(4) -0.023(3) 0.044(12) Uiso d . . . 1 . .
C C1 0.11743(11) -0.3758(3) 0.18527(19) 0.0145(6) Uani d . . . 1 . .
C C2 0.09106(11) -0.2344(3) 0.2137(2) 0.0147(6) Uani d . . . 1 . .
H H2A 0.0616 -0.201 0.1591 0.018 Uiso calc U . R 1 . .
H H2B 0.0721 -0.2523 0.2697 0.018 Uiso calc U . R 1 . .
C C3 0.13602(11) -0.1168(3) 0.23976(18) 0.0120(6) Uani d . . . 1 . .
H H3 0.1677 -0.1571 0.2892 0.014 Uiso calc U . R 1 . .
C C4 0.16011(11) -0.0829(3) 0.14934(19) 0.0140(6) Uani d . . . 1 . .
H H4A 0.1866 0.0002 0.1625 0.017 Uiso calc U . R 1 . .
H H4B 0.1284 -0.0548 0.0967 0.017 Uiso calc U . R 1 . .
C C5 0.19195(11) -0.2109(3) 0.11614(19) 0.0140(6) Uani d . . . 1 . .
C C6 0.06924(12) -0.4717(3) 0.1316(2) 0.0211(6) Uani d . . . 1 . .
H H6A 0.0494 -0.4211 0.0739 0.032 Uiso calc U . R 1 . .
H H6B 0.0421 -0.4934 0.1744 0.032 Uiso calc U . R 1 . .
H H6C 0.0855 -0.5619 0.1122 0.032 Uiso calc U . R 1 . .
C C7 0.14989(12) -0.4562(3) 0.2730(2) 0.0200(6) Uani d . . . 1 . .
H H7A 0.1658 -0.5457 0.2517 0.03 Uiso calc U . R 1 . .
H H7B 0.1237 -0.4794 0.3172 0.03 Uiso calc U . R 1 . .
H H7C 0.181 -0.3953 0.3064 0.03 Uiso calc U . R 1 . .
C C8 0.19792(12) -0.1849(3) 0.0113(2) 0.0199(6) Uani d . . . 1 . .
H H8A 0.2198 -0.2639 -0.0106 0.03 Uiso calc U . R 1 . .
H H8B 0.2179 -0.0933 0.0066 0.03 Uiso calc U . R 1 . .
H H8C 0.1598 -0.1806 -0.0295 0.03 Uiso calc U . R 1 . .
C C9 0.25101(11) -0.2333(3) 0.1801(2) 0.0210(7) Uani d . . . 1 . .
H H9A 0.2467 -0.2421 0.2479 0.031 Uiso calc U . R 1 . .
H H9B 0.2756 -0.1505 0.1731 0.031 Uiso calc U . R 1 . .
H H9C 0.2684 -0.3215 0.1601 0.031 Uiso calc U . R 1 . .
C C10 0.06344(11) 0.0838(3) 0.21472(19) 0.0153(6) Uani d . . . 1 . .
H H10A 0.0326 0.0124 0.2006 0.023 Uiso calc U . R 1 . .
H H10B 0.0756 0.1123 0.1544 0.023 Uiso calc U . R 1 . .
H H10C 0.0496 0.1688 0.245 0.023 Uiso calc U . R 1 . .
C C11 0.09361(12) -0.0189(3) 0.37520(19) 0.0161(6) Uani d . . . 1 . .
H H11A 0.0809 0.0687 0.404 0.024 Uiso calc U . R 1 . .
H H11B 0.1253 -0.0627 0.4204 0.024 Uiso calc U . R 1 . .
H H11C 0.0618 -0.0876 0.3615 0.024 Uiso calc U . R 1 . .
C C12 0.15944(11) 0.1352(3) 0.30321(19) 0.0154(6) Uani d . . . 1 . .
H H12A 0.1663 0.1737 0.2406 0.018 Uiso calc U . R 1 . .
H H12B 0.1445 0.2155 0.3379 0.018 Uiso calc U . R 1 . .
C C13 0.21633(11) 0.0874(3) 0.3621(2) 0.0180(6) Uani d . . . 1 . .
H H13A 0.2348 0.018 0.3239 0.022 Uiso calc U . R 1 . .
H H13B 0.2098 0.0379 0.4215 0.022 Uiso calc U . R 1 . .
C C14 0.25613(13) 0.2179(3) 0.3898(2) 0.0266(7) Uani d . . . 1 . .
H H14A 0.2357 0.2894 0.4233 0.032 Uiso calc U . R 1 . .
H H14B 0.2899 0.185 0.4366 0.032 Uiso calc U . R 1 . .
C C15 0.27711(13) 0.2939(3) 0.3062(2) 0.0272(7) Uani d . . . 1 . .
H H15A 0.2434 0.33 0.2605 0.033 Uiso calc U . R 1 . .
H H15B 0.3001 0.3788 0.3324 0.033 Uiso calc U . R 1 . .
C C16 0.31280(13) 0.2025(3) 0.2499(2) 0.0253(7) Uani d . . . 1 . .
H H16A 0.288 0.1286 0.2125 0.03 Uiso calc U . R 1 . .
H H16B 0.3427 0.1516 0.296 0.03 Uiso calc U . R 1 . .
C C17 0.34118(13) 0.2916(3) 0.1809(2) 0.0277(7) Uani d . . . 1 . .
H H17A 0.3113 0.3477 0.138 0.033 Uiso calc U . R 1 . .
H H17B 0.3677 0.3612 0.219 0.033 Uiso calc U . R 1 . .
C C18 0.37409(13) 0.2029(3) 0.1186(2) 0.0280(7) Uani d . . . 1 . .
H H18A 0.3468 0.1409 0.0751 0.034 Uiso calc U . R 1 . .
H H18B 0.401 0.1387 0.1611 0.034 Uiso calc U . R 1 . .
C C19 0.40775(13) 0.2926(3) 0.0575(2) 0.0277(7) Uani d . . . 1 . .
H H19A 0.3814 0.3626 0.0191 0.033 Uiso calc U . R 1 . .
H H19B 0.4372 0.3484 0.1013 0.033 Uiso calc U . R 1 . .
C C20 0.43686(13) 0.2050(3) -0.0110(2) 0.0300(7) Uani d . . . 1 . .
H H20A 0.4631 0.135 0.0275 0.036 Uiso calc U . R 1 . .
H H20B 0.4074 0.1493 -0.0547 0.036 Uiso calc U . R 1 . .
C C21 0.47049(13) 0.2940(3) -0.0719(2) 0.0290(7) Uani d . . . 1 . .
H H21A 0.444 0.3619 -0.112 0.035 Uiso calc U . R 1 . .
H H21B 0.4993 0.3521 -0.0283 0.035 Uiso calc U . R 1 . .
C C22 0.50083(14) 0.2050(3) -0.1377(2) 0.0307(8) Uani d . . . 1 . .
H H22A 0.472 0.1465 -0.1809 0.037 Uiso calc U . R 1 . .
H H22B 0.5274 0.1375 -0.0974 0.037 Uiso calc U . R 1 . .
C C23 0.53445(13) 0.2931(3) -0.1997(2) 0.0298(8) Uani d . . . 1 . .
H H23A 0.5078 0.3592 -0.2411 0.036 Uiso calc U . R 1 . .
H H23B 0.5628 0.3531 -0.1567 0.036 Uiso calc U . R 1 . .
C C24 0.56550(13) 0.2028(3) -0.2637(2) 0.0296(7) Uani d . . . 1 . .
H H24A 0.5375 0.1381 -0.3035 0.035 Uiso calc U . R 1 . .
H H24B 0.5939 0.1413 -0.222 0.035 Uiso calc U . R 1 . .
C C25 0.59599(13) 0.2898(3) -0.3304(2) 0.0304(8) Uani d . . . 1 . .
H H25A 0.6253 0.3512 -0.2906 0.036 Uiso calc U . R 1 . .
H H25B 0.568 0.3544 -0.3702 0.036 Uiso calc U . R 1 . .
C C26 0.62477(14) 0.1979(4) -0.3972(2) 0.0346(8) Uani d . . . 1 . .
H H26A 0.6532 0.1342 -0.3574 0.042 Uiso calc U . R 1 . .
H H26B 0.5956 0.1355 -0.4364 0.042 Uiso calc U . R 1 . .
C C27 0.65439(15) 0.2853(4) -0.4642(3) 0.0464(10) Uani d . . . 1 . .
H H27A 0.6267 0.3499 -0.5032 0.07 Uiso calc U . R 1 . .
H H27B 0.6706 0.2202 -0.5071 0.07 Uiso calc U . R 1 . .
H H27C 0.6851 0.3427 -0.426 0.07 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 O1 . 1.289(3) ?
N1 C5 . 1.493(3) ?
N1 C1 . 1.494(3) ?
N2 C11 . 1.504(3) ?
N2 C10 . 1.506(3) ?
N2 C12 . 1.526(3) ?
N2 C3 . 1.533(3) ?
O2 H2C . 0.82(4) ?
O2 H2D . 0.90(4) ?
O3 H3A . 0.86(4) ?
O3 H3B . 0.81(4) ?
C1 C7 . 1.524(4) ?
C1 C6 . 1.535(4) ?
C1 C2 . 1.536(4) ?
C2 C3 . 1.523(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.519(4) ?
C3 H3 . 1.0 ?
C4 C5 . 1.525(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C8 . 1.525(4) ?
C5 C9 . 1.537(4) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.517(4) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.541(4) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.529(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.519(4) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.521(4) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.517(4) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.522(4) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.518(4) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.517(4) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.516(4) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.522(4) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.515(4) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.516(4) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.519(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.511(5) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 N1 C5 . . 114.7(2) ?
O1 N1 C1 . . 116.5(2) ?
C5 N1 C1 . . 125.3(2) ?
C11 N2 C10 . . 107.9(2) ?
C11 N2 C12 . . 109.1(2) ?
C10 N2 C12 . . 107.13(19) ?
C11 N2 C3 . . 109.61(19) ?
C10 N2 C3 . . 111.79(19) ?
C12 N2 C3 . . 111.27(19) ?
H2C O2 H2D . . 103.(3) ?
H3A O3 H3B . . 104.(3) ?
N1 C1 C7 . . 108.0(2) ?
N1 C1 C6 . . 107.9(2) ?
C7 C1 C6 . . 109.7(2) ?
N1 C1 C2 . . 110.5(2) ?
C7 C1 C2 . . 112.1(2) ?
C6 C1 C2 . . 108.5(2) ?
C3 C2 C1 . . 111.8(2) ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2B . . 109.3 ?
C1 C2 H2B . . 109.3 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 107.6(2) ?
C4 C3 N2 . . 111.8(2) ?
C2 C3 N2 . . 113.6(2) ?
C4 C3 H3 . . 107.9 ?
C2 C3 H3 . . 107.9 ?
N2 C3 H3 . . 107.9 ?
C3 C4 C5 . . 112.3(2) ?
C3 C4 H4A . . 109.2 ?
C5 C4 H4A . . 109.2 ?
C3 C4 H4B . . 109.2 ?
C5 C4 H4B . . 109.2 ?
H4A C4 H4B . . 107.9 ?
N1 C5 C4 . . 110.4(2) ?
N1 C5 C8 . . 107.2(2) ?
C4 C5 C8 . . 108.1(2) ?
N1 C5 C9 . . 108.2(2) ?
C4 C5 C9 . . 112.2(2) ?
C8 C5 C9 . . 110.5(2) ?
C1 C6 H6A . . 109.5 ?
C1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C1 C7 H7A . . 109.5 ?
C1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C5 C9 H9A . . 109.5 ?
C5 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C5 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N2 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N2 C11 H11A . . 109.5 ?
N2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
N2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 N2 . . 115.8(2) ?
C13 C12 H12A . . 108.3 ?
N2 C12 H12A . . 108.3 ?
C13 C12 H12B . . 108.3 ?
N2 C12 H12B . . 108.3 ?
H12A C12 H12B . . 107.4 ?
C12 C13 C14 . . 110.7(2) ?
C12 C13 H13A . . 109.5 ?
C14 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 108.1 ?
C15 C14 C13 . . 116.0(2) ?
C15 C14 H14A . . 108.3 ?
C13 C14 H14A . . 108.3 ?
C15 C14 H14B . . 108.3 ?
C13 C14 H14B . . 108.3 ?
H14A C14 H14B . . 107.4 ?
C16 C15 C14 . . 115.8(3) ?
C16 C15 H15A . . 108.3 ?
C14 C15 H15A . . 108.3 ?
C16 C15 H15B . . 108.3 ?
C14 C15 H15B . . 108.3 ?
H15A C15 H15B . . 107.4 ?
C15 C16 C17 . . 112.6(2) ?
C15 C16 H16A . . 109.1 ?
C17 C16 H16A . . 109.1 ?
C15 C16 H16B . . 109.1 ?
C17 C16 H16B . . 109.1 ?
H16A C16 H16B . . 107.8 ?
C18 C17 C16 . . 114.1(2) ?
C18 C17 H17A . . 108.7 ?
C16 C17 H17A . . 108.7 ?
C18 C17 H17B . . 108.7 ?
C16 C17 H17B . . 108.7 ?
H17A C17 H17B . . 107.6 ?
C17 C18 C19 . . 114.1(3) ?
C17 C18 H18A . . 108.7 ?
C19 C18 H18A . . 108.7 ?
C17 C18 H18B . . 108.7 ?
C19 C18 H18B . . 108.7 ?
H18A C18 H18B . . 107.6 ?
C20 C19 C18 . . 114.4(3) ?
C20 C19 H19A . . 108.7 ?
C18 C19 H19A . . 108.7 ?
C20 C19 H19B . . 108.7 ?
C18 C19 H19B . . 108.7 ?
H19A C19 H19B . . 107.6 ?
C21 C20 C19 . . 114.5(3) ?
C21 C20 H20A . . 108.6 ?
C19 C20 H20A . . 108.6 ?
C21 C20 H20B . . 108.6 ?
C19 C20 H20B . . 108.6 ?
H20A C20 H20B . . 107.6 ?
C22 C21 C20 . . 114.0(3) ?
C22 C21 H21A . . 108.7 ?
C20 C21 H21A . . 108.7 ?
C22 C21 H21B . . 108.7 ?
C20 C21 H21B . . 108.7 ?
H21A C21 H21B . . 107.6 ?
C21 C22 C23 . . 114.6(3) ?
C21 C22 H22A . . 108.6 ?
C23 C22 H22A . . 108.6 ?
C21 C22 H22B . . 108.6 ?
C23 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.6 ?
C24 C23 C22 . . 114.0(3) ?
C24 C23 H23A . . 108.7 ?
C22 C23 H23A . . 108.7 ?
C24 C23 H23B . . 108.7 ?
C22 C23 H23B . . 108.7 ?
H23A C23 H23B . . 107.6 ?
C23 C24 C25 . . 114.4(3) ?
C23 C24 H24A . . 108.7 ?
C25 C24 H24A . . 108.7 ?
C23 C24 H24B . . 108.7 ?
C25 C24 H24B . . 108.7 ?
H24A C24 H24B . . 107.6 ?
C24 C25 C26 . . 113.8(3) ?
C24 C25 H25A . . 108.8 ?
C26 C25 H25A . . 108.8 ?
C24 C25 H25B . . 108.8 ?
C26 C25 H25B . . 108.8 ?
H25A C25 H25B . . 107.7 ?
C27 C26 C25 . . 113.5(3) ?
C27 C26 H26A . . 108.9 ?
C25 C26 H26A . . 108.9 ?
C27 C26 H26B . . 108.9 ?
C25 C26 H26B . . 108.9 ?
H26A C26 H26B . . 107.7 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 N1 C1 C7 . . . . 63.9(3) ?
C5 N1 C1 C7 . . . . -93.8(3) ?
O1 N1 C1 C6 . . . . -54.6(3) ?
C5 N1 C1 C6 . . . . 147.7(2) ?
O1 N1 C1 C2 . . . . -173.1(2) ?
C5 N1 C1 C2 . . . . 29.2(3) ?
N1 C1 C2 C3 . . . . -45.0(3) ?
C7 C1 C2 C3 . . . . 75.6(3) ?
C6 C1 C2 C3 . . . . -163.1(2) ?
C1 C2 C3 C4 . . . . 64.1(3) ?
C1 C2 C3 N2 . . . . -171.6(2) ?
C11 N2 C3 C4 . . . . -176.3(2) ?
C10 N2 C3 C4 . . . . 64.1(3) ?
C12 N2 C3 C4 . . . . -55.6(3) ?
C11 N2 C3 C2 . . . . 61.7(3) ?
C10 N2 C3 C2 . . . . -57.8(3) ?
C12 N2 C3 C2 . . . . -177.6(2) ?
C2 C3 C4 C5 . . . . -64.6(3) ?
N2 C3 C4 C5 . . . . 170.1(2) ?
O1 N1 C5 C4 . . . . 172.7(2) ?
C1 N1 C5 C4 . . . . -29.3(3) ?
O1 N1 C5 C8 . . . . 55.1(3) ?
C1 N1 C5 C8 . . . . -146.9(2) ?
O1 N1 C5 C9 . . . . -64.2(3) ?
C1 N1 C5 C9 . . . . 93.9(3) ?
C3 C4 C5 N1 . . . . 45.5(3) ?
C3 C4 C5 C8 . . . . 162.5(2) ?
C3 C4 C5 C9 . . . . -75.3(3) ?
C11 N2 C12 C13 . . . . 69.8(3) ?
C10 N2 C12 C13 . . . . -173.7(2) ?
C3 N2 C12 C13 . . . . -51.3(3) ?
N2 C12 C13 C14 . . . . -172.2(2) ?
C12 C13 C14 C15 . . . . -67.2(3) ?
C13 C14 C15 C16 . . . . -61.7(4) ?
C14 C15 C16 C17 . . . . -169.3(3) ?
C15 C16 C17 C18 . . . . -176.3(3) ?
C16 C17 C18 C19 . . . . -173.7(3) ?
C17 C18 C19 C20 . . . . -175.3(3) ?
C18 C19 C20 C21 . . . . -180.0(3) ?
C19 C20 C21 C22 . . . . 178.2(3) ?
C20 C21 C22 C23 . . . . 179.7(3) ?
C21 C22 C23 C24 . . . . 178.9(3) ?
C22 C23 C24 C25 . . . . 176.3(3) ?
C23 C24 C25 C26 . . . . -177.5(3) ?
C24 C25 C26 C27 . . . . 179.2(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2C O1 . 0.82(4) 2.01(4) 2.826(3) 177.(3) ?
O2 H2D Cl1 . 0.90(4) 2.31(4) 3.205(3) 177.(4) ?
O3 H3A Cl1 . 0.86(4) 2.31(4) 3.174(2) 178.(3) ?
O3 H3B Cl1 3_535 0.81(4) 2.43(4) 3.224(3) 167.(4) ?
C2 H2A Cl1 3_545 0.99 2.97 3.864(3) 151.2 ?
C7 H7B Cl1 4_546 0.98 2.88 3.815(3) 159.0 ?
C11 H11A Cl1 4_556 0.98 2.68 3.617(3) 160.1 ?
C11 H11B O1 4_556 0.98 2.39 3.222(3) 142.6 ?
C11 H11C O3 4_546 0.98 2.49 3.226(3) 131.9 ?
C12 H12A O2 1_565 0.99 2.43 3.417(4) 171.5 ?
C12 H12B Cl1 4_556 0.99 2.87 3.783(3) 153.0 ?
C13 H13B O1 4_556 0.99 2.59 3.567(3) 167.4 ?

####################################################################### 
# 
# 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_stu8481
_database_code_depnum_ccdc_archive 'CCDC 1826206'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52.55 H108 F1.63 I1.46 N4 O3.63 S0.54'
_chemical_formula_iupac          ?
_chemical_formula_weight         1087.66

_chemical_melting_point          ?

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

_cell_length_a                   25.5688(10)
_cell_length_b                   18.6362(7)
_cell_length_c                   12.5354(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.716(2)
_cell_angle_gamma                90
_cell_volume                     5960.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.9363
_cell_measurement_theta_max      68.3759
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2324

_exptl_absorpt_coefficient_mu    6.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.65

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            72002
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
Two molecules were found in the asymmetric unit. The second anion 
was found and refined as a mixture of iodine (46%) and triflate (54%).
;

_reflns_number_total             10496
_reflns_number_gt                8895
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1117
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.089
_refine_ls_number_reflns         10496
_refine_ls_number_parameters     628
_refine_ls_number_restraints     69
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+14.8059P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
I I -0.3257 6.8362 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1A 0.92382(2) 0.35082(2) 0.42844(2) 0.03392(9) Uani d . . . 1.0 . .
N N1A 0.87882(15) 0.75432(18) 0.7711(3) 0.0367(8) Uani d . . . 1.0 . .
N N2A 0.89518(14) 0.55742(17) 0.5928(3) 0.0329(8) Uani d . . . 1.0 . .
O O1A 0.87256(14) 0.81628(17) 0.8140(3) 0.0538(9) Uani d . . . 1.0 . .
C C1A 0.92765(17) 0.7448(2) 0.7151(3) 0.0325(9) Uani d . . . 1.0 . .
C C2A 0.93525(17) 0.6648(2) 0.6927(3) 0.0324(9) Uani d . . . 1.0 . .
H H201 0.9644 0.6587 0.6453 0.039 Uiso calc U . R 1.0 . .
H H202 0.9447 0.6395 0.7607 0.039 Uiso calc U . R 1.0 . .
C C3A 0.88587(17) 0.6317(2) 0.6401(3) 0.0304(9) Uani d . . . 1.0 . .
H H3A 0.873 0.664 0.5803 0.036 Uiso calc U . R 1.0 . .
C C4A 0.84497(17) 0.6322(2) 0.7235(3) 0.0318(9) Uani d . . . 1.0 . .
H H401 0.8589 0.6063 0.7882 0.038 Uiso calc U . R 1.0 . .
H H402 0.8131 0.6068 0.6947 0.038 Uiso calc U . R 1.0 . .
C C5A 0.83068(17) 0.7098(2) 0.7537(3) 0.0339(10) Uani d . . . 1.0 . .
C C6A 0.97325(18) 0.7717(2) 0.7885(4) 0.0424(11) Uani d . . . 1.0 . .
H H601 0.9705 0.8239 0.7967 0.064 Uiso calc U . R 1.0 . .
H H602 1.0064 0.76 0.7574 0.064 Uiso calc U . R 1.0 . .
H H603 0.9722 0.7487 0.8587 0.064 Uiso calc U . R 1.0 . .
C C7A 0.92599(19) 0.7878(2) 0.6102(4) 0.0396(11) Uani d . . . 1.0 . .
H H701 0.8981 0.769 0.5607 0.059 Uiso calc U . R 1.0 . .
H H702 0.9597 0.7835 0.5779 0.059 Uiso calc U . R 1.0 . .
H H703 0.9191 0.8384 0.6252 0.059 Uiso calc U . R 1.0 . .
C C8A 0.79455(19) 0.7447(2) 0.6673(4) 0.0412(11) Uani d . . . 1.0 . .
H H801 0.7913 0.796 0.6824 0.062 Uiso calc U . R 1.0 . .
H H802 0.7599 0.7221 0.6662 0.062 Uiso calc U . R 1.0 . .
H H803 0.8092 0.7383 0.5975 0.062 Uiso calc U . R 1.0 . .
C C9A 0.8032(2) 0.7087(3) 0.8575(4) 0.0477(12) Uani d . . . 1.0 . .
H H901 0.8273 0.6906 0.9152 0.072 Uiso calc U . R 1.0 . .
H H902 0.7724 0.6774 0.8495 0.072 Uiso calc U . R 1.0 . .
H H903 0.7921 0.7575 0.8747 0.072 Uiso calc U . R 1.0 . .
C C10A 0.93006(18) 0.5650(2) 0.5008(3) 0.0355(10) Uani d . . . 1.0 . .
H H10A 0.9652 0.58 0.528 0.053 Uiso calc U . R 1.0 . .
H H10B 0.9153 0.6011 0.4506 0.053 Uiso calc U . R 1.0 . .
H H10C 0.9323 0.5188 0.464 0.053 Uiso calc U . R 1.0 . .
C C11A 0.9222(2) 0.5086(2) 0.6736(4) 0.0457(12) Uani d . . . 1.0 . .
H H11A 0.9262 0.4609 0.642 0.068 Uiso calc U . R 1.0 . .
H H11B 0.9013 0.5047 0.7361 0.068 Uiso calc U . R 1.0 . .
H H11C 0.9568 0.5281 0.6955 0.068 Uiso calc U . R 1.0 . .
C C12A 0.84439(19) 0.5214(2) 0.5524(4) 0.0386(10) Uani d . . . 1.0 . .
H H12A 0.8241 0.5097 0.6148 0.046 Uiso calc U . R 1.0 . .
H H12B 0.8532 0.4754 0.5182 0.046 Uiso calc U . R 1.0 . .
C C13A 0.80932(18) 0.5642(2) 0.4732(4) 0.0375(10) Uani d . . . 1.0 . .
H H13A 0.8308 0.5868 0.4196 0.045 Uiso calc U . R 1.0 . .
H H13B 0.7915 0.6028 0.5113 0.045 Uiso calc U . R 1.0 . .
C C14A 0.76849(19) 0.5148(2) 0.4172(4) 0.0417(11) Uani d . . . 1.0 . .
H H14A 0.7867 0.4747 0.3835 0.05 Uiso calc U . R 1.0 . .
H H14B 0.7462 0.4942 0.4712 0.05 Uiso calc U . R 1.0 . .
C C15A 0.7338(2) 0.5530(3) 0.3323(4) 0.0467(12) Uani d . . . 1.0 . .
H H15A 0.7563 0.5784 0.2832 0.056 Uiso calc U . R 1.0 . .
H H15B 0.7126 0.5895 0.3673 0.056 Uiso calc U . R 1.0 . .
C C16A 0.6971(2) 0.5031(3) 0.2673(4) 0.0489(12) Uani d . . . 1.0 . .
H H16A 0.7181 0.4639 0.238 0.059 Uiso calc U . R 1.0 . .
H H16B 0.6725 0.4811 0.3155 0.059 Uiso calc U . R 1.0 . .
C C17A 0.6659(2) 0.5391(3) 0.1763(4) 0.0566(14) Uani d . . . 1.0 . .
H H17A 0.6905 0.564 0.1308 0.068 Uiso calc U . R 1.0 . .
H H17B 0.6431 0.5759 0.206 0.068 Uiso calc U . R 1.0 . .
C C18A 0.6320(3) 0.4880(3) 0.1063(5) 0.0677(17) Uani d . . . 1.0 . .
H H18A 0.6063 0.4645 0.1508 0.081 Uiso calc U . R 1.0 . .
H H18B 0.6545 0.4501 0.0783 0.081 Uiso calc U . R 1.0 . .
C C19A 0.6025(3) 0.5259(3) 0.0125(5) 0.0767(19) Uani d . . . 1.0 . .
H H19A 0.5796 0.5631 0.0413 0.092 Uiso calc U . R 1.0 . .
H H19B 0.6284 0.5506 -0.03 0.092 Uiso calc U . R 1.0 . .
C C20A 0.5689(3) 0.4771(3) -0.0619(5) 0.0761(19) Uani d . . . 1.0 . .
H H20A 0.5912 0.4387 -0.0893 0.091 Uiso calc U . R 1.0 . .
H H20B 0.5416 0.4541 -0.0209 0.091 Uiso calc U . R 1.0 . .
C C21A 0.5427(3) 0.5178(3) -0.1555(5) 0.0725(18) Uani d . . . 1.0 . .
H H21A 0.521 0.5565 -0.1274 0.087 Uiso calc U . R 1.0 . .
H H21B 0.5703 0.5406 -0.1959 0.087 Uiso calc U . R 1.0 . .
C C22A 0.5085(3) 0.4725(3) -0.2318(5) 0.0690(17) Uani d . . . 1.0 . .
H H22A 0.4824 0.4468 -0.1911 0.083 Uiso calc U . R 1.0 . .
H H22B 0.5306 0.4361 -0.265 0.083 Uiso calc U . R 1.0 . .
C C23A 0.4801(3) 0.5164(3) -0.3194(5) 0.0642(16) Uani d . . . 1.0 . .
H H23A 0.4594 0.5542 -0.2858 0.077 Uiso calc U . R 1.0 . .
H H23B 0.5064 0.5407 -0.3614 0.077 Uiso calc U . R 1.0 . .
C C24A 0.4437(2) 0.4733(3) -0.3948(5) 0.0624(15) Uani d . . . 1.0 . .
H H24A 0.4647 0.4371 -0.431 0.075 Uiso calc U . R 1.0 . .
H H24B 0.4185 0.4472 -0.3524 0.075 Uiso calc U . R 1.0 . .
C C25A 0.4135(3) 0.5174(3) -0.4788(5) 0.0698(17) Uani d . . . 1.0 . .
H H25A 0.4387 0.5427 -0.5222 0.084 Uiso calc U . R 1.0 . .
H H25B 0.3931 0.5543 -0.4426 0.084 Uiso calc U . R 1.0 . .
C C26A 0.3761(3) 0.4741(4) -0.5532(6) 0.083(2) Uani d . . . 1.0 . .
H H26A 0.396 0.4384 -0.5912 0.125 Uiso calc U . R 1.0 . .
H H26B 0.3579 0.5064 -0.6051 0.125 Uiso calc U . R 1.0 . .
H H26C 0.3503 0.4498 -0.5113 0.125 Uiso calc U . R 1.0 . .
I I1B 0.76365(12) 0.42995(18) 0.8024(2) 0.0487(8) Uani d U P . 0.456(2) A 1
S S1B 0.7652(3) 0.4352(5) 0.7809(7) 0.0269(11) Uani d U P D 0.544(2) A 2
O O2B 0.8093(2) 0.4806(3) 0.8123(5) 0.0501(16) Uani d U P D 0.544(2) A 2
O O3B 0.7663(2) 0.3663(3) 0.8310(5) 0.0449(15) Uani d U P D 0.544(2) A 2
O O4B 0.7531(3) 0.4338(3) 0.6670(5) 0.0548(17) Uani d U P D 0.544(2) A 2
F F2B 0.6654(2) 0.4446(4) 0.8016(6) 0.081(2) Uani d U P D 0.544(2) A 2
F F1B 0.7143(3) 0.4809(5) 0.9374(5) 0.095(2) Uani d U P D 0.544(2) A 2
F F3B 0.7048(3) 0.5464(4) 0.7922(7) 0.108(3) Uani d U P D 0.544(2) A 2
C C31B 0.7103(4) 0.4784(5) 0.8294(7) 0.058(3) Uani d U P D 0.544(2) A 2
N N1B 0.89447(14) 0.02702(18) 0.5113(3) 0.0347(8) Uani d . . . 1.0 . .
N N2B 0.81524(12) 0.20643(17) 0.6526(3) 0.0261(7) Uani d . . . 1.0 . .
O O1B 0.91841(14) -0.02574(17) 0.4706(3) 0.0578(10) Uani d . . . 1.0 . .
C C1B 0.85873(17) 0.0088(2) 0.5960(3) 0.0336(10) Uani d . . . 1.0 . .
C C2B 0.82143(16) 0.0719(2) 0.6137(3) 0.0293(9) Uani d . . . 1.0 . .
H H211 0.7947 0.0745 0.5531 0.035 Uiso calc U . R 1.0 . .
H H212 0.803 0.0634 0.6797 0.035 Uiso calc U . R 1.0 . .
C C3B 0.85060(15) 0.1430(2) 0.6235(3) 0.0259(8) Uani d . . . 1.0 . .
H H3B 0.8789 0.138 0.682 0.031 Uiso calc U . R 1.0 . .
C C4B 0.87676(16) 0.1564(2) 0.5199(3) 0.0286(9) Uani d . . . 1.0 . .
H H411 0.8935 0.2044 0.5227 0.034 Uiso calc U . R 1.0 . .
H H412 0.8499 0.1561 0.4594 0.034 Uiso calc U . R 1.0 . .
C C5B 0.91815(16) 0.0994(2) 0.5013(3) 0.0329(9) Uani d . . . 1.0 . .
C C6B 0.8906(2) -0.0109(3) 0.6995(4) 0.0484(12) Uani d . . . 1.0 . .
H H611 0.9195 -0.0427 0.683 0.073 Uiso calc U . R 1.0 . .
H H612 0.8679 -0.0355 0.748 0.073 Uiso calc U . R 1.0 . .
H H613 0.9048 0.0328 0.7338 0.073 Uiso calc U . R 1.0 . .
C C7B 0.82535(19) -0.0555(2) 0.5572(4) 0.0421(11) Uani d . . . 1.0 . .
H H711 0.8093 -0.0455 0.4857 0.063 Uiso calc U . R 1.0 . .
H H712 0.7978 -0.064 0.6066 0.063 Uiso calc U . R 1.0 . .
H H713 0.8476 -0.0982 0.5545 0.063 Uiso calc U . R 1.0 . .
C C8B 0.96686(18) 0.1065(3) 0.5781(4) 0.0448(12) Uani d . . . 1.0 . .
H H811 0.9563 0.107 0.6519 0.067 Uiso calc U . R 1.0 . .
H H812 0.9852 0.1512 0.5634 0.067 Uiso calc U . R 1.0 . .
H H813 0.9903 0.0657 0.5684 0.067 Uiso calc U . R 1.0 . .
C C9B 0.93395(19) 0.1079(3) 0.3864(4) 0.0440(12) Uani d . . . 1.0 . .
H H911 0.9623 0.0743 0.3734 0.066 Uiso calc U . R 1.0 . .
H H912 0.946 0.1571 0.3755 0.066 Uiso calc U . R 1.0 . .
H H913 0.9037 0.0978 0.3366 0.066 Uiso calc U . R 1.0 . .
C C10B 0.78711(17) 0.1879(2) 0.7501(3) 0.0342(10) Uani d . . . 1.0 . .
H H10D 0.8118 0.1663 0.8039 0.051 Uiso calc U . R 1.0 . .
H H10E 0.759 0.1536 0.7309 0.051 Uiso calc U . R 1.0 . .
H H10F 0.7721 0.2315 0.7793 0.051 Uiso calc U . R 1.0 . .
C C11B 0.84961(17) 0.2696(2) 0.6822(3) 0.0333(9) Uani d . . . 1.0 . .
H H11D 0.828 0.3091 0.7064 0.05 Uiso calc U . R 1.0 . .
H H11E 0.8678 0.285 0.6197 0.05 Uiso calc U . R 1.0 . .
H H11F 0.8754 0.256 0.7399 0.05 Uiso calc U . R 1.0 . .
C C12B 0.77638(17) 0.2259(2) 0.5589(3) 0.0341(10) Uani d . . . 1.0 . .
H H12C 0.7953 0.2522 0.5046 0.041 Uiso calc U . R 1.0 . .
H H12D 0.7624 0.1811 0.5255 0.041 Uiso calc U . R 1.0 . .
C C13B 0.73056(18) 0.2717(3) 0.5910(3) 0.0405(11) Uani d . . . 1.0 . .
H H13C 0.7439 0.3107 0.6391 0.049 Uiso calc U . R 1.0 . .
H H13D 0.7064 0.2418 0.6307 0.049 Uiso calc U . R 1.0 . .
C C14B 0.70076(19) 0.3043(3) 0.4933(4) 0.0416(11) Uani d . . . 1.0 . .
H H14C 0.6754 0.3397 0.5181 0.05 Uiso calc U . R 1.0 . .
H H14D 0.726 0.3305 0.4512 0.05 Uiso calc U . R 1.0 . .
C C15B 0.67115(17) 0.2510(2) 0.4198(3) 0.0378(10) Uani d . . . 1.0 . .
H H15C 0.6966 0.2188 0.3876 0.045 Uiso calc U . R 1.0 . .
H H15D 0.6483 0.221 0.4627 0.045 Uiso calc U . R 1.0 . .
C C16B 0.63771(17) 0.2876(2) 0.3310(3) 0.0364(10) Uani d . . . 1.0 . .
H H16C 0.6127 0.32 0.364 0.044 Uiso calc U . R 1.0 . .
H H16D 0.6608 0.3177 0.2892 0.044 Uiso calc U . R 1.0 . .
C C17B 0.60698(16) 0.2376(2) 0.2546(3) 0.0346(10) Uani d . . . 1.0 . .
H H17C 0.6317 0.2051 0.221 0.042 Uiso calc U . R 1.0 . .
H H17D 0.5833 0.2078 0.2956 0.042 Uiso calc U . R 1.0 . .
C C18B 0.57486(17) 0.2775(2) 0.1679(3) 0.0362(10) Uani d . . . 1.0 . .
H H18C 0.5987 0.308 0.1283 0.043 Uiso calc U . R 1.0 . .
H H18D 0.5501 0.3098 0.2022 0.043 Uiso calc U . R 1.0 . .
C C19B 0.54386(18) 0.2300(2) 0.0885(3) 0.0365(10) Uani d . . . 1.0 . .
H H19C 0.5201 0.1992 0.1278 0.044 Uiso calc U . R 1.0 . .
H H19D 0.5685 0.1981 0.0532 0.044 Uiso calc U . R 1.0 . .
C C20B 0.51165(17) 0.2717(2) 0.0033(3) 0.0344(10) Uani d . . . 1.0 . .
H H20C 0.4869 0.3032 0.0388 0.041 Uiso calc U . R 1.0 . .
H H20D 0.5355 0.303 -0.0351 0.041 Uiso calc U . R 1.0 . .
C C21B 0.48093(18) 0.2253(2) -0.0776(3) 0.0371(10) Uani d . . . 1.0 . .
H H21C 0.5058 0.1944 -0.114 0.044 Uiso calc U . R 1.0 . .
H H21D 0.4575 0.1935 -0.0391 0.044 Uiso calc U . R 1.0 . .
C C22B 0.44832(18) 0.2670(2) -0.1611(3) 0.0372(10) Uani d . . . 1.0 . .
H H22C 0.423 0.2971 -0.1248 0.045 Uiso calc U . R 1.0 . .
H H22D 0.4716 0.2996 -0.1986 0.045 Uiso calc U . R 1.0 . .
C C23B 0.41862(18) 0.2205(2) -0.2428(3) 0.0384(10) Uani d . . . 1.0 . .
H H23C 0.396 0.1872 -0.2048 0.046 Uiso calc U . R 1.0 . .
H H23D 0.4441 0.191 -0.2797 0.046 Uiso calc U . R 1.0 . .
C C24B 0.38475(19) 0.2609(3) -0.3262(4) 0.0422(11) Uani d . . . 1.0 . .
H H24C 0.358 0.2885 -0.2899 0.051 Uiso calc U . R 1.0 . .
H H24D 0.4069 0.2957 -0.3623 0.051 Uiso calc U . R 1.0 . .
C C25B 0.3575(2) 0.2129(3) -0.4097(4) 0.0506(13) Uani d . . . 1.0 . .
H H25C 0.3842 0.1838 -0.4437 0.061 Uiso calc U . R 1.0 . .
H H25D 0.3342 0.1794 -0.3737 0.061 Uiso calc U . R 1.0 . .
C C26B 0.3253(2) 0.2529(3) -0.4960(4) 0.0602(15) Uani d . . . 1.0 . .
H H26D 0.2966 0.2783 -0.4641 0.09 Uiso calc U . R 1.0 . .
H H26E 0.3108 0.2187 -0.5495 0.09 Uiso calc U . R 1.0 . .
H H26F 0.3476 0.2875 -0.5303 0.09 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A O1A . 1.288(4) ?
N1A C1A . 1.482(6) ?
N1A C5A . 1.489(6) ?
N2A C11A . 1.497(5) ?
N2A C10A . 1.510(5) ?
N2A C12A . 1.520(6) ?
N2A C3A . 1.531(5) ?
C1A C6A . 1.523(6) ?
C1A C2A . 1.532(5) ?
C1A C7A . 1.539(6) ?
C2A C3A . 1.517(6) ?
C2A H201 . 0.99 ?
C2A H202 . 0.99 ?
C3A C4A . 1.526(6) ?
C3A H3A . 1.0 ?
C4A C5A . 1.546(6) ?
C4A H401 . 0.99 ?
C4A H402 . 0.99 ?
C5A C9A . 1.519(6) ?
C5A C8A . 1.523(6) ?
C6A H601 . 0.98 ?
C6A H602 . 0.98 ?
C6A H603 . 0.98 ?
C7A H701 . 0.98 ?
C7A H702 . 0.98 ?
C7A H703 . 0.98 ?
C8A H801 . 0.98 ?
C8A H802 . 0.98 ?
C8A H803 . 0.98 ?
C9A H901 . 0.98 ?
C9A H902 . 0.98 ?
C9A H903 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C10A H10C . 0.98 ?
C11A H11A . 0.98 ?
C11A H11B . 0.98 ?
C11A H11C . 0.98 ?
C12A C13A . 1.520(6) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C13A C14A . 1.528(6) ?
C13A H13A . 0.99 ?
C13A H13B . 0.99 ?
C14A C15A . 1.517(7) ?
C14A H14A . 0.99 ?
C14A H14B . 0.99 ?
C15A C16A . 1.519(6) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A C17A . 1.507(7) ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
C17A C18A . 1.527(7) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C18A C19A . 1.527(8) ?
C18A H18A . 0.99 ?
C18A H18B . 0.99 ?
C19A C20A . 1.526(8) ?
C19A H19A . 0.99 ?
C19A H19B . 0.99 ?
C20A C21A . 1.515(8) ?
C20A H20A . 0.99 ?
C20A H20B . 0.99 ?
C21A C22A . 1.511(8) ?
C21A H21A . 0.99 ?
C21A H21B . 0.99 ?
C22A C23A . 1.517(8) ?
C22A H22A . 0.99 ?
C22A H22B . 0.99 ?
C23A C24A . 1.514(8) ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C24A C25A . 1.509(8) ?
C24A H24A . 0.99 ?
C24A H24B . 0.99 ?
C25A C26A . 1.523(9) ?
C25A H25A . 0.99 ?
C25A H25B . 0.99 ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
S1B O3B . 1.428(9) ?
S1B O4B . 1.441(10) ?
S1B O2B . 1.443(9) ?
S1B C31B . 1.763(13) ?
F2B C31B . 1.335(9) ?
F1B C31B . 1.352(10) ?
F3B C31B . 1.354(10) ?
N1B O1B . 1.281(4) ?
N1B C1B . 1.485(6) ?
N1B C5B . 1.487(5) ?
N2B C10B . 1.498(5) ?
N2B C11B . 1.502(5) ?
N2B C12B . 1.532(5) ?
N2B C3B . 1.546(5) ?
C1B C6B . 1.531(6) ?
C1B C7B . 1.531(6) ?
C1B C2B . 1.540(5) ?
C2B C3B . 1.521(5) ?
C2B H211 . 0.99 ?
C2B H212 . 0.99 ?
C3B C4B . 1.519(5) ?
C3B H3B . 1.0 ?
C4B C5B . 1.529(5) ?
C4B H411 . 0.99 ?
C4B H412 . 0.99 ?
C5B C9B . 1.529(6) ?
C5B C8B . 1.530(6) ?
C6B H611 . 0.98 ?
C6B H612 . 0.98 ?
C6B H613 . 0.98 ?
C7B H711 . 0.98 ?
C7B H712 . 0.98 ?
C7B H713 . 0.98 ?
C8B H811 . 0.98 ?
C8B H812 . 0.98 ?
C8B H813 . 0.98 ?
C9B H911 . 0.98 ?
C9B H912 . 0.98 ?
C9B H913 . 0.98 ?
C10B H10D . 0.98 ?
C10B H10E . 0.98 ?
C10B H10F . 0.98 ?
C11B H11D . 0.98 ?
C11B H11E . 0.98 ?
C11B H11F . 0.98 ?
C12B C13B . 1.525(6) ?
C12B H12C . 0.99 ?
C12B H12D . 0.99 ?
C13B C14B . 1.526(6) ?
C13B H13C . 0.99 ?
C13B H13D . 0.99 ?
C14B C15B . 1.522(6) ?
C14B H14C . 0.99 ?
C14B H14D . 0.99 ?
C15B C16B . 1.520(6) ?
C15B H15C . 0.99 ?
C15B H15D . 0.99 ?
C16B C17B . 1.518(6) ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
C17B C18B . 1.515(6) ?
C17B H17C . 0.99 ?
C17B H17D . 0.99 ?
C18B C19B . 1.518(6) ?
C18B H18C . 0.99 ?
C18B H18D . 0.99 ?
C19B C20B . 1.520(6) ?
C19B H19C . 0.99 ?
C19B H19D . 0.99 ?
C20B C21B . 1.513(6) ?
C20B H20C . 0.99 ?
C20B H20D . 0.99 ?
C21B C22B . 1.511(6) ?
C21B H21C . 0.99 ?
C21B H21D . 0.99 ?
C22B C23B . 1.510(6) ?
C22B H22C . 0.99 ?
C22B H22D . 0.99 ?
C23B C24B . 1.515(6) ?
C23B H23C . 0.99 ?
C23B H23D . 0.99 ?
C24B C25B . 1.513(6) ?
C24B H24C . 0.99 ?
C24B H24D . 0.99 ?
C25B C26B . 1.512(7) ?
C25B H25C . 0.99 ?
C25B H25D . 0.99 ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A N1A C1A . . 115.9(4) ?
O1A N1A C5A . . 115.9(3) ?
C1A N1A C5A . . 125.3(3) ?
C11A N2A C10A . . 107.7(3) ?
C11A N2A C12A . . 107.7(3) ?
C10A N2A C12A . . 108.7(3) ?
C11A N2A C3A . . 111.4(3) ?
C10A N2A C3A . . 109.0(3) ?
C12A N2A C3A . . 112.2(3) ?
N1A C1A C6A . . 108.0(3) ?
N1A C1A C2A . . 108.9(3) ?
C6A C1A C2A . . 109.3(3) ?
N1A C1A C7A . . 111.4(3) ?
C6A C1A C7A . . 108.8(4) ?
C2A C1A C7A . . 110.3(3) ?
C3A C2A C1A . . 111.3(3) ?
C3A C2A H201 . . 109.4 ?
C1A C2A H201 . . 109.4 ?
C3A C2A H202 . . 109.4 ?
C1A C2A H202 . . 109.4 ?
H201 C2A H202 . . 108.0 ?
C2A C3A C4A . . 106.8(3) ?
C2A C3A N2A . . 112.9(3) ?
C4A C3A N2A . . 113.6(3) ?
C2A C3A H3A . . 107.8 ?
C4A C3A H3A . . 107.8 ?
N2A C3A H3A . . 107.8 ?
C3A C4A C5A . . 110.8(3) ?
C3A C4A H401 . . 109.5 ?
C5A C4A H401 . . 109.5 ?
C3A C4A H402 . . 109.5 ?
C5A C4A H402 . . 109.5 ?
H401 C4A H402 . . 108.1 ?
N1A C5A C9A . . 107.8(4) ?
N1A C5A C8A . . 108.9(4) ?
C9A C5A C8A . . 108.8(4) ?
N1A C5A C4A . . 110.6(3) ?
C9A C5A C4A . . 109.1(4) ?
C8A C5A C4A . . 111.5(3) ?
C1A C6A H601 . . 109.5 ?
C1A C6A H602 . . 109.5 ?
H601 C6A H602 . . 109.5 ?
C1A C6A H603 . . 109.5 ?
H601 C6A H603 . . 109.5 ?
H602 C6A H603 . . 109.5 ?
C1A C7A H701 . . 109.5 ?
C1A C7A H702 . . 109.5 ?
H701 C7A H702 . . 109.5 ?
C1A C7A H703 . . 109.5 ?
H701 C7A H703 . . 109.5 ?
H702 C7A H703 . . 109.5 ?
C5A C8A H801 . . 109.5 ?
C5A C8A H802 . . 109.5 ?
H801 C8A H802 . . 109.5 ?
C5A C8A H803 . . 109.5 ?
H801 C8A H803 . . 109.5 ?
H802 C8A H803 . . 109.5 ?
C5A C9A H901 . . 109.5 ?
C5A C9A H902 . . 109.5 ?
H901 C9A H902 . . 109.5 ?
C5A C9A H903 . . 109.5 ?
H901 C9A H903 . . 109.5 ?
H902 C9A H903 . . 109.5 ?
N2A C10A H10A . . 109.5 ?
N2A C10A H10B . . 109.5 ?
H10A C10A H10B . . 109.5 ?
N2A C10A H10C . . 109.5 ?
H10A C10A H10C . . 109.5 ?
H10B C10A H10C . . 109.5 ?
N2A C11A H11A . . 109.5 ?
N2A C11A H11B . . 109.5 ?
H11A C11A H11B . . 109.5 ?
N2A C11A H11C . . 109.5 ?
H11A C11A H11C . . 109.5 ?
H11B C11A H11C . . 109.5 ?
N2A C12A C13A . . 116.1(3) ?
N2A C12A H12A . . 108.3 ?
C13A C12A H12A . . 108.3 ?
N2A C12A H12B . . 108.3 ?
C13A C12A H12B . . 108.3 ?
H12A C12A H12B . . 107.4 ?
C12A C13A C14A . . 109.9(4) ?
C12A C13A H13A . . 109.7 ?
C14A C13A H13A . . 109.7 ?
C12A C13A H13B . . 109.7 ?
C14A C13A H13B . . 109.7 ?
H13A C13A H13B . . 108.2 ?
C15A C14A C13A . . 113.0(4) ?
C15A C14A H14A . . 109.0 ?
C13A C14A H14A . . 109.0 ?
C15A C14A H14B . . 109.0 ?
C13A C14A H14B . . 109.0 ?
H14A C14A H14B . . 107.8 ?
C14A C15A C16A . . 113.7(4) ?
C14A C15A H15A . . 108.8 ?
C16A C15A H15A . . 108.8 ?
C14A C15A H15B . . 108.8 ?
C16A C15A H15B . . 108.8 ?
H15A C15A H15B . . 107.7 ?
C17A C16A C15A . . 114.3(4) ?
C17A C16A H16A . . 108.7 ?
C15A C16A H16A . . 108.7 ?
C17A C16A H16B . . 108.7 ?
C15A C16A H16B . . 108.7 ?
H16A C16A H16B . . 107.6 ?
C16A C17A C18A . . 114.3(4) ?
C16A C17A H17A . . 108.7 ?
C18A C17A H17A . . 108.7 ?
C16A C17A H17B . . 108.7 ?
C18A C17A H17B . . 108.7 ?
H17A C17A H17B . . 107.6 ?
C17A C18A C19A . . 112.8(5) ?
C17A C18A H18A . . 109.0 ?
C19A C18A H18A . . 109.0 ?
C17A C18A H18B . . 109.0 ?
C19A C18A H18B . . 109.0 ?
H18A C18A H18B . . 107.8 ?
C20A C19A C18A . . 115.2(5) ?
C20A C19A H19A . . 108.5 ?
C18A C19A H19A . . 108.5 ?
C20A C19A H19B . . 108.5 ?
C18A C19A H19B . . 108.5 ?
H19A C19A H19B . . 107.5 ?
C21A C20A C19A . . 112.3(5) ?
C21A C20A H20A . . 109.1 ?
C19A C20A H20A . . 109.1 ?
C21A C20A H20B . . 109.1 ?
C19A C20A H20B . . 109.1 ?
H20A C20A H20B . . 107.9 ?
C22A C21A C20A . . 114.8(5) ?
C22A C21A H21A . . 108.6 ?
C20A C21A H21A . . 108.6 ?
C22A C21A H21B . . 108.6 ?
C20A C21A H21B . . 108.6 ?
H21A C21A H21B . . 107.5 ?
C21A C22A C23A . . 112.8(5) ?
C21A C22A H22A . . 109.0 ?
C23A C22A H22A . . 109.0 ?
C21A C22A H22B . . 109.0 ?
C23A C22A H22B . . 109.0 ?
H22A C22A H22B . . 107.8 ?
C24A C23A C22A . . 114.3(5) ?
C24A C23A H23A . . 108.7 ?
C22A C23A H23A . . 108.7 ?
C24A C23A H23B . . 108.7 ?
C22A C23A H23B . . 108.7 ?
H23A C23A H23B . . 107.6 ?
C25A C24A C23A . . 114.4(5) ?
C25A C24A H24A . . 108.7 ?
C23A C24A H24A . . 108.7 ?
C25A C24A H24B . . 108.7 ?
C23A C24A H24B . . 108.7 ?
H24A C24A H24B . . 107.6 ?
C24A C25A C26A . . 114.3(5) ?
C24A C25A H25A . . 108.7 ?
C26A C25A H25A . . 108.7 ?
C24A C25A H25B . . 108.7 ?
C26A C25A H25B . . 108.7 ?
H25A C25A H25B . . 107.6 ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
O3B S1B O4B . . 114.6(7) ?
O3B S1B O2B . . 114.5(6) ?
O4B S1B O2B . . 113.2(7) ?
O3B S1B C31B . . 104.6(6) ?
O4B S1B C31B . . 103.0(6) ?
O2B S1B C31B . . 105.2(6) ?
F2B C31B F1B . . 106.6(8) ?
F2B C31B F3B . . 106.5(8) ?
F1B C31B F3B . . 108.2(9) ?
F2B C31B S1B . . 112.6(7) ?
F1B C31B S1B . . 110.6(7) ?
F3B C31B S1B . . 112.1(7) ?
O1B N1B C1B . . 116.1(3) ?
O1B N1B C5B . . 117.1(3) ?
C1B N1B C5B . . 122.8(3) ?
C10B N2B C11B . . 106.5(3) ?
C10B N2B C12B . . 111.0(3) ?
C11B N2B C12B . . 110.1(3) ?
C10B N2B C3B . . 109.6(3) ?
C11B N2B C3B . . 108.4(3) ?
C12B N2B C3B . . 111.1(3) ?
N1B C1B C6B . . 110.0(4) ?
N1B C1B C7B . . 107.9(3) ?
C6B C1B C7B . . 109.7(4) ?
N1B C1B C2B . . 110.1(3) ?
C6B C1B C2B . . 111.2(4) ?
C7B C1B C2B . . 107.8(4) ?
C3B C2B C1B . . 111.8(3) ?
C3B C2B H211 . . 109.2 ?
C1B C2B H211 . . 109.2 ?
C3B C2B H212 . . 109.2 ?
C1B C2B H212 . . 109.2 ?
H211 C2B H212 . . 107.9 ?
C4B C3B C2B . . 108.4(3) ?
C4B C3B N2B . . 111.9(3) ?
C2B C3B N2B . . 113.2(3) ?
C4B C3B H3B . . 107.7 ?
C2B C3B H3B . . 107.7 ?
N2B C3B H3B . . 107.7 ?
C3B C4B C5B . . 111.3(3) ?
C3B C4B H411 . . 109.4 ?
C5B C4B H411 . . 109.4 ?
C3B C4B H412 . . 109.4 ?
C5B C4B H412 . . 109.4 ?
H411 C4B H412 . . 108.0 ?
N1B C5B C4B . . 109.2(3) ?
N1B C5B C9B . . 107.9(3) ?
C4B C5B C9B . . 107.4(4) ?
N1B C5B C8B . . 110.1(4) ?
C4B C5B C8B . . 112.8(3) ?
C9B C5B C8B . . 109.3(4) ?
C1B C6B H611 . . 109.5 ?
C1B C6B H612 . . 109.5 ?
H611 C6B H612 . . 109.5 ?
C1B C6B H613 . . 109.5 ?
H611 C6B H613 . . 109.5 ?
H612 C6B H613 . . 109.5 ?
C1B C7B H711 . . 109.5 ?
C1B C7B H712 . . 109.5 ?
H711 C7B H712 . . 109.5 ?
C1B C7B H713 . . 109.5 ?
H711 C7B H713 . . 109.5 ?
H712 C7B H713 . . 109.5 ?
C5B C8B H811 . . 109.5 ?
C5B C8B H812 . . 109.5 ?
H811 C8B H812 . . 109.5 ?
C5B C8B H813 . . 109.5 ?
H811 C8B H813 . . 109.5 ?
H812 C8B H813 . . 109.5 ?
C5B C9B H911 . . 109.5 ?
C5B C9B H912 . . 109.5 ?
H911 C9B H912 . . 109.5 ?
C5B C9B H913 . . 109.5 ?
H911 C9B H913 . . 109.5 ?
H912 C9B H913 . . 109.5 ?
N2B C10B H10D . . 109.5 ?
N2B C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
N2B C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
H10E C10B H10F . . 109.5 ?
N2B C11B H11D . . 109.5 ?
N2B C11B H11E . . 109.5 ?
H11D C11B H11E . . 109.5 ?
N2B C11B H11F . . 109.5 ?
H11D C11B H11F . . 109.5 ?
H11E C11B H11F . . 109.5 ?
C13B C12B N2B . . 113.7(3) ?
C13B C12B H12C . . 108.8 ?
N2B C12B H12C . . 108.8 ?
C13B C12B H12D . . 108.8 ?
N2B C12B H12D . . 108.8 ?
H12C C12B H12D . . 107.7 ?
C12B C13B C14B . . 111.3(4) ?
C12B C13B H13C . . 109.4 ?
C14B C13B H13C . . 109.4 ?
C12B C13B H13D . . 109.4 ?
C14B C13B H13D . . 109.4 ?
H13C C13B H13D . . 108.0 ?
C15B C14B C13B . . 115.4(4) ?
C15B C14B H14C . . 108.4 ?
C13B C14B H14C . . 108.4 ?
C15B C14B H14D . . 108.4 ?
C13B C14B H14D . . 108.4 ?
H14C C14B H14D . . 107.5 ?
C16B C15B C14B . . 112.6(4) ?
C16B C15B H15C . . 109.1 ?
C14B C15B H15C . . 109.1 ?
C16B C15B H15D . . 109.1 ?
C14B C15B H15D . . 109.1 ?
H15C C15B H15D . . 107.8 ?
C17B C16B C15B . . 115.5(4) ?
C17B C16B H16C . . 108.4 ?
C15B C16B H16C . . 108.4 ?
C17B C16B H16D . . 108.4 ?
C15B C16B H16D . . 108.4 ?
H16C C16B H16D . . 107.5 ?
C18B C17B C16B . . 112.7(4) ?
C18B C17B H17C . . 109.1 ?
C16B C17B H17C . . 109.1 ?
C18B C17B H17D . . 109.1 ?
C16B C17B H17D . . 109.1 ?
H17C C17B H17D . . 107.8 ?
C17B C18B C19B . . 114.8(4) ?
C17B C18B H18C . . 108.6 ?
C19B C18B H18C . . 108.6 ?
C17B C18B H18D . . 108.6 ?
C19B C18B H18D . . 108.6 ?
H18C C18B H18D . . 107.5 ?
C18B C19B C20B . . 113.4(4) ?
C18B C19B H19C . . 108.9 ?
C20B C19B H19C . . 108.9 ?
C18B C19B H19D . . 108.9 ?
C20B C19B H19D . . 108.9 ?
H19C C19B H19D . . 107.7 ?
C21B C20B C19B . . 114.3(4) ?
C21B C20B H20C . . 108.7 ?
C19B C20B H20C . . 108.7 ?
C21B C20B H20D . . 108.7 ?
C19B C20B H20D . . 108.7 ?
H20C C20B H20D . . 107.6 ?
C22B C21B C20B . . 114.1(4) ?
C22B C21B H21C . . 108.7 ?
C20B C21B H21C . . 108.7 ?
C22B C21B H21D . . 108.7 ?
C20B C21B H21D . . 108.7 ?
H21C C21B H21D . . 107.6 ?
C23B C22B C21B . . 113.9(4) ?
C23B C22B H22C . . 108.8 ?
C21B C22B H22C . . 108.8 ?
C23B C22B H22D . . 108.8 ?
C21B C22B H22D . . 108.8 ?
H22C C22B H22D . . 107.7 ?
C22B C23B C24B . . 115.0(4) ?
C22B C23B H23C . . 108.5 ?
C24B C23B H23C . . 108.5 ?
C22B C23B H23D . . 108.5 ?
C24B C23B H23D . . 108.5 ?
H23C C23B H23D . . 107.5 ?
C25B C24B C23B . . 113.6(4) ?
C25B C24B H24C . . 108.8 ?
C23B C24B H24C . . 108.8 ?
C25B C24B H24D . . 108.8 ?
C23B C24B H24D . . 108.8 ?
H24C C24B H24D . . 107.7 ?
C26B C25B C24B . . 114.1(5) ?
C26B C25B H25C . . 108.7 ?
C24B C25B H25C . . 108.7 ?
C26B C25B H25D . . 108.7 ?
C24B C25B H25D . . 108.7 ?
H25C C25B H25D . . 107.6 ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1A N1A C1A C6A . . . . 48.0(5) ?
C5A N1A C1A C6A . . . . -152.3(4) ?
O1A N1A C1A C2A . . . . 166.7(4) ?
C5A N1A C1A C2A . . . . -33.6(5) ?
O1A N1A C1A C7A . . . . -71.4(5) ?
C5A N1A C1A C7A . . . . 88.3(5) ?
N1A C1A C2A C3A . . . . 50.0(4) ?
C6A C1A C2A C3A . . . . 167.8(4) ?
C7A C1A C2A C3A . . . . -72.6(5) ?
C1A C2A C3A C4A . . . . -67.9(4) ?
C1A C2A C3A N2A . . . . 166.6(3) ?
C11A N2A C3A C2A . . . . 52.3(5) ?
C10A N2A C3A C2A . . . . -66.4(4) ?
C12A N2A C3A C2A . . . . 173.2(3) ?
C11A N2A C3A C4A . . . . -69.5(5) ?
C10A N2A C3A C4A . . . . 171.9(3) ?
C12A N2A C3A C4A . . . . 51.4(4) ?
C2A C3A C4A C5A . . . . 64.5(4) ?
N2A C3A C4A C5A . . . . -170.4(3) ?
O1A N1A C5A C9A . . . . -49.5(5) ?
C1A N1A C5A C9A . . . . 150.8(4) ?
O1A N1A C5A C8A . . . . 68.4(5) ?
C1A N1A C5A C8A . . . . -91.3(5) ?
O1A N1A C5A C4A . . . . -168.7(3) ?
C1A N1A C5A C4A . . . . 31.6(5) ?
C3A C4A C5A N1A . . . . -45.0(4) ?
C3A C4A C5A C9A . . . . -163.4(4) ?
C3A C4A C5A C8A . . . . 76.4(5) ?
C11A N2A C12A C13A . . . . 176.9(4) ?
C10A N2A C12A C13A . . . . -66.7(4) ?
C3A N2A C12A C13A . . . . 53.9(5) ?
N2A C12A C13A C14A . . . . 164.5(4) ?
C12A C13A C14A C15A . . . . -176.8(4) ?
C13A C14A C15A C16A . . . . 173.5(4) ?
C14A C15A C16A C17A . . . . -174.7(4) ?
C15A C16A C17A C18A . . . . 176.0(5) ?
C16A C17A C18A C19A . . . . -177.9(6) ?
C17A C18A C19A C20A . . . . 178.5(6) ?
C18A C19A C20A C21A . . . . -177.5(6) ?
C19A C20A C21A C22A . . . . -179.6(6) ?
C20A C21A C22A C23A . . . . 175.7(6) ?
C21A C22A C23A C24A . . . . -177.7(6) ?
C22A C23A C24A C25A . . . . 177.3(5) ?
C23A C24A C25A C26A . . . . -178.8(6) ?
O3B S1B C31B F2B . . . . -62.3(9) ?
O4B S1B C31B F2B . . . . 57.8(9) ?
O2B S1B C31B F2B . . . . 176.6(7) ?
O3B S1B C31B F1B . . . . 56.8(9) ?
O4B S1B C31B F1B . . . . 176.9(7) ?
O2B S1B C31B F1B . . . . -64.2(9) ?
O3B S1B C31B F3B . . . . 177.6(7) ?
O4B S1B C31B F3B . . . . -62.3(8) ?
O2B S1B C31B F3B . . . . 56.6(9) ?
O1B N1B C1B C6B . . . . 73.5(5) ?
C5B N1B C1B C6B . . . . -83.2(5) ?
O1B N1B C1B C7B . . . . -46.2(5) ?
C5B N1B C1B C7B . . . . 157.2(4) ?
O1B N1B C1B C2B . . . . -163.6(4) ?
C5B N1B C1B C2B . . . . 39.7(5) ?
N1B C1B C2B C3B . . . . -47.3(4) ?
C6B C1B C2B C3B . . . . 74.9(5) ?
C7B C1B C2B C3B . . . . -164.8(3) ?
C1B C2B C3B C4B . . . . 61.1(4) ?
C1B C2B C3B N2B . . . . -174.2(3) ?
C10B N2B C3B C4B . . . . 175.4(3) ?
C11B N2B C3B C4B . . . . -68.8(4) ?
C12B N2B C3B C4B . . . . 52.4(4) ?
C10B N2B C3B C2B . . . . 52.6(4) ?
C11B N2B C3B C2B . . . . 168.4(3) ?
C12B N2B C3B C2B . . . . -70.4(4) ?
C2B C3B C4B C5B . . . . -63.7(4) ?
N2B C3B C4B C5B . . . . 170.9(3) ?
O1B N1B C5B C4B . . . . 161.7(4) ?
C1B N1B C5B C4B . . . . -41.9(5) ?
O1B N1B C5B C9B . . . . 45.2(5) ?
C1B N1B C5B C9B . . . . -158.3(4) ?
O1B N1B C5B C8B . . . . -74.0(5) ?
C1B N1B C5B C8B . . . . 82.5(4) ?
C3B C4B C5B N1B . . . . 51.7(4) ?
C3B C4B C5B C9B . . . . 168.5(3) ?
C3B C4B C5B C8B . . . . -71.0(5) ?
C10B N2B C12B C13B . . . . 40.8(5) ?
C11B N2B C12B C13B . . . . -76.9(4) ?
C3B N2B C12B C13B . . . . 163.0(4) ?
N2B C12B C13B C14B . . . . 166.3(4) ?
C12B C13B C14B C15B . . . . 67.6(6) ?
C13B C14B C15B C16B . . . . 173.8(4) ?
C14B C15B C16B C17B . . . . -179.9(4) ?
C15B C16B C17B C18B . . . . -179.6(4) ?
C16B C17B C18B C19B . . . . 179.3(4) ?
C17B C18B C19B C20B . . . . 179.4(4) ?
C18B C19B C20B C21B . . . . 179.3(4) ?
C19B C20B C21B C22B . . . . 179.1(4) ?
C20B C21B C22B C23B . . . . 178.8(4) ?
C21B C22B C23B C24B . . . . 178.8(4) ?
C22B C23B C24B C25B . . . . 177.4(4) ?
C23B C24B C25B C26B . . . . -177.6(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2A H201 I1A 3_766 0.99 3.06 4.010(4) 160.3 ?
C10A H10B O1A 4_575 0.98 2.50 3.478(5) 174.4 ?
C12A H12A O2B . 0.99 2.59 3.518(8) 156.8 ?
C12A H12A O4B . 0.99 2.42 3.257(8) 141.3 ?
C13A H13A O1A 4_575 0.99 2.52 3.461(5) 159.3 ?
C7B H711 O2B 4_565 0.98 2.49 3.373(8) 150.4 ?
C8B H813 O1B 3_756 0.98 2.53 3.387(6) 146.3 ?
C10B H10F O3B . 0.98 2.60 3.528(7) 157.6 ?
C11B H11D O3B . 0.98 2.53 3.432(7) 153.5 ?
C11B H11F I1A 4_566 0.98 3.27 4.172(4) 153.6 ?
C12B H12D O3B 4_565 0.99 2.60 3.330(7) 130.5 ?
C13B H13C I1B . 0.99 3.04 4.017(6) 168.9 ?
C13B H13C O4B . 0.99 2.33 3.208(8) 147.2 ?

