# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            '[2]pseudorotaxane Ph2IMPh-COOMe BF4'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H54 B F4 N3 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         931.76

_chemical_melting_point          ?

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

_cell_length_a                   21.6481(7)
_cell_length_b                   18.6880(6)
_cell_length_c                   24.7513(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.2109(14)
_cell_angle_gamma                90
_cell_volume                     9335.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9104
_cell_measurement_theta_min      4.1355
_cell_measurement_theta_max      66.1046
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3920

_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            134334
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             13817
_reflns_number_gt                11633
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1557
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.087
_refine_ls_number_reflns         13817
_refine_ls_number_parameters     1264
_refine_ls_number_restraints     224
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0703P)²+10.9532P] 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         1.347
_refine_diff_density_min         -0.557
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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
O O101 0.17792(13) -0.23192(13) 0.96269(10) 0.0692(7) Uani d . . . 1.0 . .
O O102 0.16066(13) -0.34951(13) 0.95447(9) 0.0656(6) Uani d . . . 1.0 . .
N N101 0.24614(9) -0.27073(10) 0.70329(8) 0.0259(4) Uani d . . . 1.0 . .
H H10A 0.2821 -0.2554 0.7311 0.031 Uiso calc U . R 1.0 . .
N N102 0.14792(9) -0.30974(10) 0.65933(8) 0.0281(4) Uani d . . . 1.0 . .
H H10B 0.1073 -0.3249 0.6527 0.034 Uiso calc U . R 1.0 . .
C C101 0.28279(13) -0.21959(13) 0.57648(11) 0.0351(6) Uani d . . . 1.0 . .
H H10C 0.2387 -0.2104 0.551 0.042 Uiso calc U . R 1.0 . .
C C102 0.33573(14) -0.19557(14) 0.56252(12) 0.0418(7) Uani d . . . 1.0 . .
H H10D 0.3278 -0.1706 0.5272 0.05 Uiso calc U . R 1.0 . .
C C103 0.39987(14) -0.20786(15) 0.59969(12) 0.0444(7) Uani d . . . 1.0 . .
H H10E 0.436 -0.19 0.5905 0.053 Uiso calc U . R 1.0 . .
C C104 0.41182(13) -0.24601(16) 0.65018(12) 0.0432(7) Uani d . . . 1.0 . .
H H10F 0.456 -0.2552 0.6754 0.052 Uiso calc U . R 1.0 . .
C C105 0.35929(12) -0.27079(14) 0.66392(11) 0.0335(6) Uani d . . . 1.0 . .
H H10G 0.3675 -0.2975 0.6985 0.04 Uiso calc U . R 1.0 . .
C C106 0.29421(11) -0.25695(12) 0.62754(10) 0.0265(5) Uani d . . . 1.0 . .
C C107 0.13847(12) -0.32266(13) 0.55716(10) 0.0316(6) Uani d . . . 1.0 . .
C C108 0.16811(14) -0.36095(14) 0.52499(11) 0.0384(6) Uani d . . . 1.0 . .
H H10H 0.214 -0.3719 0.5412 0.046 Uiso calc U . R 1.0 . .
C C109 0.13091(16) -0.38319(16) 0.46931(12) 0.0492(8) Uani d . . . 1.0 . .
H H10I 0.1515 -0.4094 0.4476 0.059 Uiso calc U . R 1.0 . .
C C110 0.06449(17) -0.36774(18) 0.44523(12) 0.0571(9) Uani d . . . 1.0 . .
H H11A 0.0391 -0.3831 0.407 0.069 Uiso calc U . R 1.0 . .
C C111 0.03505(15) -0.32976(19) 0.47704(13) 0.0577(9) Uani d . . . 1.0 . .
H H11B -0.0109 -0.3193 0.4606 0.069 Uiso calc U . R 1.0 . .
C C112 0.07141(13) -0.30659(16) 0.53266(11) 0.0430(7) Uani d . . . 1.0 . .
H H11C 0.0506 -0.2798 0.5539 0.052 Uiso calc U . R 1.0 . .
C C113 0.23938(11) -0.27766(12) 0.64589(9) 0.0262(5) Uani d . . . 1.0 . .
C C114 0.17609(11) -0.30276(12) 0.61756(10) 0.0271(5) Uani d . . . 1.0 . .
C C115 0.19081(11) -0.29036(12) 0.71079(10) 0.0265(5) Uani d . . . 1.0 . .
C C116 0.18146(11) -0.28989(13) 0.76640(10) 0.0275(5) Uani d . . . 1.0 . .
C C117 0.20287(12) -0.23043(14) 0.80246(11) 0.0334(6) Uani d . . . 1.0 . .
H H11D 0.2204 -0.19 0.7897 0.04 Uiso calc U . R 1.0 . .
C C118 0.19845(12) -0.23052(14) 0.85670(11) 0.0368(6) Uani d . . . 1.0 . .
H H11E 0.2122 -0.1897 0.881 0.044 Uiso calc U . R 1.0 . .
C C119 0.17397(12) -0.28992(14) 0.87580(11) 0.0359(6) Uani d . . . 1.0 . .
C C120 0.15136(12) -0.34864(14) 0.83949(11) 0.0360(6) Uani d . . . 1.0 . .
H H12A 0.1337 -0.3889 0.8523 0.043 Uiso calc U . R 1.0 . .
C C121 0.15458(12) -0.34851(13) 0.78433(10) 0.0311(5) Uani d . . . 1.0 . .
H H12B 0.1385 -0.3882 0.7592 0.037 Uiso calc U . R 1.0 . .
C C122 0.17125(14) -0.28570(17) 0.93535(13) 0.0467(7) Uani d . . . 1.0 . .
C C123 0.1585(2) -0.3479(2) 1.01308(15) 0.0871(13) Uani d . . . 1.0 . .
H H12C 0.1506 -0.3964 1.0243 0.131 Uiso calc U . R 1.0 . .
H H12D 0.1227 -0.3163 1.0136 0.131 Uiso calc U . R 1.0 . .
H H12E 0.2009 -0.3301 1.0404 0.131 Uiso calc U . R 1.0 . .
O O103 0.27795(8) -0.11597(9) 0.71667(7) 0.0373(4) Uani d . . . 1.0 . .
O O104 0.36067(8) -0.21602(9) 0.79535(7) 0.0341(4) Uani d . . . 1.0 . .
O O105 0.31560(9) -0.35335(10) 0.80901(8) 0.0451(5) Uani d . . . 1.0 . .
O O106 0.23719(8) -0.45332(9) 0.70609(7) 0.0375(4) Uani d . . . 1.0 . .
O O107 0.11277(9) -0.46757(10) 0.63931(8) 0.0425(4) Uani d . . . 1.0 . .
O O108 0.02071(9) -0.36449(11) 0.64458(9) 0.0506(5) Uani d . . . 1.0 . .
O O109 0.02901(13) -0.22156(12) 0.66159(12) 0.0752(7) Uani d . . . 1.0 . .
O O110 0.14933(9) -0.13068(10) 0.66281(8) 0.0418(4) Uani d . . . 1.0 . .
C C124 0.18292(14) -0.09264(14) 0.63427(11) 0.0391(6) Uani d . . . 1.0 . .
C C125 0.15288(16) -0.06052(17) 0.58091(12) 0.0519(8) Uani d . . . 1.0 . .
H H12F 0.1065 -0.066 0.5609 0.062 Uiso calc U . R 1.0 . .
C C126 0.18967(18) -0.02030(18) 0.55605(13) 0.0607(9) Uani d . . . 1.0 . .
H H12G 0.1684 0.0022 0.5196 0.073 Uiso calc U . R 1.0 . .
C C127 0.25657(17) -0.01309(17) 0.58412(13) 0.0538(8) Uani d . . . 1.0 . .
H H12H 0.2816 0.0143 0.567 0.065 Uiso calc U . R 1.0 . .
C C128 0.28802(15) -0.04552(14) 0.63735(12) 0.0426(7) Uani d . . . 1.0 . .
H H12I 0.3346 -0.0409 0.6564 0.051 Uiso calc U . R 1.0 . .
C C129 0.25154(13) -0.08478(13) 0.66295(11) 0.0361(6) Uani d . . . 1.0 . .
C C130 0.34717(13) -0.10384(14) 0.74755(12) 0.0418(6) Uani d . . . 1.0 . .
H H13A 0.3561 -0.0519 0.7534 0.05 Uiso calc U . R 1.0 . .
H H13B 0.3733 -0.1231 0.7253 0.05 Uiso calc U . R 1.0 . .
C C131 0.36595(14) -0.14065(14) 0.80443(12) 0.0411(6) Uani d . . . 1.0 . .
H H13C 0.412 -0.128 0.8289 0.049 Uiso calc U . R 1.0 . .
H H13D 0.3363 -0.1252 0.8247 0.049 Uiso calc U . R 1.0 . .
C C132 0.38342(14) -0.25391(15) 0.84842(11) 0.0435(7) Uani d . . . 1.0 . .
H H13E 0.3551 -0.2424 0.8709 0.052 Uiso calc U . R 1.0 . .
H H13F 0.4293 -0.2391 0.8715 0.052 Uiso calc U . R 1.0 . .
C C133 0.38167(14) -0.33190(15) 0.83751(12) 0.0461(7) Uani d . . . 1.0 . .
H H13G 0.408 -0.3433 0.8132 0.055 Uiso calc U . R 1.0 . .
H H13H 0.4011 -0.3579 0.8747 0.055 Uiso calc U . R 1.0 . .
C C134 0.30673(14) -0.42906(14) 0.80445(12) 0.0435(7) Uani d . . . 1.0 . .
H H13I 0.2652 -0.4413 0.8105 0.052 Uiso calc U . R 1.0 . .
H H13J 0.3437 -0.452 0.8359 0.052 Uiso calc U . R 1.0 . .
C C135 0.30377(13) -0.45964(15) 0.74787(12) 0.0431(7) Uani d . . . 1.0 . .
H H13K 0.3349 -0.4337 0.7338 0.052 Uiso calc U . R 1.0 . .
H H13L 0.3171 -0.5106 0.7529 0.052 Uiso calc U . R 1.0 . .
C C136 0.22515(14) -0.48742(13) 0.65459(12) 0.0383(6) Uani d . . . 1.0 . .
C C137 0.27434(17) -0.51425(15) 0.63668(14) 0.0506(8) Uani d . . . 1.0 . .
H H13M 0.3195 -0.5087 0.6609 0.061 Uiso calc U . R 1.0 . .
C C138 0.2587(2) -0.54867(17) 0.58441(16) 0.0636(9) Uani d . . . 1.0 . .
H H13N 0.2929 -0.5663 0.5725 0.076 Uiso calc U . R 1.0 . .
C C139 0.1938(2) -0.55751(17) 0.54956(15) 0.0670(10) Uani d . . . 1.0 . .
H H13O 0.1832 -0.5818 0.5136 0.08 Uiso calc U . R 1.0 . .
C C140 0.14271(18) -0.53110(16) 0.56620(13) 0.0561(8) Uani d . . . 1.0 . .
H H14A 0.0977 -0.5376 0.5418 0.067 Uiso calc U . R 1.0 . .
C C141 0.15863(15) -0.49547(13) 0.61858(12) 0.0410(7) Uani d . . . 1.0 . .
C C142 0.04534(14) -0.46896(16) 0.60078(14) 0.0524(8) Uani d . . . 1.0 . .
H H14B 0.0314 -0.5188 0.5891 0.063 Uiso calc U . R 1.0 . .
H H14C 0.0401 -0.4409 0.5655 0.063 Uiso calc U . R 1.0 . .
C C143 0.00399(15) -0.43771(18) 0.63114(16) 0.0602(9) Uani d . . . 1.0 . .
H H14D -0.0434 -0.4416 0.6062 0.072 Uiso calc U . R 1.0 . .
H H14E 0.011 -0.4647 0.6673 0.072 Uiso calc U . R 1.0 . .
C C144 -0.02608(15) -0.3277(2) 0.66215(16) 0.0620(9) Uani d . . . 1.0 . .
H H14F -0.0402 -0.3589 0.6878 0.074 Uiso calc U . R 1.0 . .
H H14G -0.0657 -0.3162 0.6277 0.074 Uiso calc U . R 1.0 . .
C C145 0.00180(17) -0.2625(2) 0.69243(18) 0.0725(11) Uani d . . . 1.0 . .
H H14H -0.0334 -0.2349 0.6998 0.087 Uiso calc U . R 1.0 . .
H H14I 0.0362 -0.2745 0.7303 0.087 Uiso calc U . R 1.0 . .
C C146 0.05214(16) -0.15153(18) 0.68618(16) 0.0610(9) Uani d . . . 1.0 . .
H H14J 0.0866 -0.1568 0.7253 0.073 Uiso calc U . R 1.0 . .
H H14K 0.0149 -0.1236 0.6897 0.073 Uiso calc U . R 1.0 . .
C C147 0.08025(13) -0.11361(16) 0.64688(14) 0.0494(7) Uani d . . . 1.0 . .
H H14L 0.0559 -0.1283 0.6063 0.059 Uiso calc U . R 1.0 . .
H H14M 0.0749 -0.0613 0.6497 0.059 Uiso calc U . R 1.0 . .
O O203 0.83888(8) -0.34808(9) 0.83152(8) 0.0382(4) Uani d . . . 1.0 . .
O O204 0.94778(10) -0.25852(12) 0.81514(12) 0.0679(7) Uani d . . . 1.0 . .
O O205 0.97593(9) -0.12303(10) 0.87360(9) 0.0466(5) Uani d . . . 1.0 . .
O O206 0.87719(9) -0.01860(10) 0.86541(7) 0.0396(4) Uani d . . . 1.0 . .
O O207 0.75561(8) -0.03182(9) 0.79098(7) 0.0360(4) Uani d . . . 1.0 . .
O O208 0.68381(9) -0.12858(9) 0.68279(8) 0.0416(4) Uani d . . . 1.0 . .
O O209 0.63382(8) -0.26447(9) 0.69320(7) 0.0336(4) Uani d . . . 1.0 . .
O O210 0.71286(8) -0.36767(9) 0.77133(7) 0.0339(4) Uani d . . . 1.0 . .
C C224 0.73551(12) -0.39513(12) 0.82625(10) 0.0310(5) Uani d . . . 1.0 . .
C C225 0.69690(14) -0.43343(13) 0.85014(11) 0.0365(6) Uani d . . . 1.0 . .
H H22F 0.6515 -0.4418 0.828 0.044 Uiso calc U . R 1.0 . .
C C226 0.72414(15) -0.45956(14) 0.90608(12) 0.0435(7) Uani d . . . 1.0 . .
H H22G 0.6977 -0.4867 0.9219 0.052 Uiso calc U . R 1.0 . .
C C227 0.78922(16) -0.44630(15) 0.93867(12) 0.0478(7) Uani d . . . 1.0 . .
H H22H 0.8074 -0.4631 0.9775 0.057 Uiso calc U . R 1.0 . .
C C228 0.82899(14) -0.40816(14) 0.91519(12) 0.0426(7) Uani d . . . 1.0 . .
H H22I 0.8742 -0.3992 0.9379 0.051 Uiso calc U . R 1.0 . .
C C229 0.80261(13) -0.38357(13) 0.85904(11) 0.0340(6) Uani d . . . 1.0 . .
C C230 0.90845(13) -0.36263(15) 0.85273(13) 0.0447(7) Uani d . . . 1.0 . .
H H23A 0.9161 -0.4149 0.8566 0.054 Uiso calc U . R 1.0 . .
H H23B 0.93 -0.3406 0.8914 0.054 Uiso calc U . R 1.0 . .
C C231 0.93730(16) -0.33242(17) 0.81103(15) 0.0557(8) Uani d . . . 1.0 . .
H H23C 0.9801 -0.3564 0.8175 0.067 Uiso calc U . R 1.0 . .
H H23D 0.9072 -0.3439 0.7711 0.067 Uiso calc U . R 1.0 . .
C C232 1.00798(17) -0.2388(2) 0.8510(2) 0.0810(12) Uani d . . . 1.0 . .
H H23E 1.0416 -0.2638 0.8395 0.097 Uiso calc U . R 1.0 . .
H H23F 1.0138 -0.2546 0.8908 0.097 Uiso calc U . R 1.0 . .
C C233 1.02038(15) -0.15896(19) 0.85185(16) 0.0619(9) Uani d . . . 1.0 . .
H H23G 1.0668 -0.1484 0.8769 0.074 Uiso calc U . R 1.0 . .
H H23H 1.0133 -0.142 0.8122 0.074 Uiso calc U . R 1.0 . .
C C234 0.98795(14) -0.04796(17) 0.88011(14) 0.0535(8) Uani d . . . 1.0 . .
H H23I 0.9803 -0.0262 0.8418 0.064 Uiso calc U . R 1.0 . .
H H23J 1.0347 -0.0393 0.9052 0.064 Uiso calc U . R 1.0 . .
C C235 0.94319(14) -0.01430(15) 0.90641(12) 0.0472(7) Uani d . . . 1.0 . .
H H23K 0.9466 -0.0397 0.9425 0.057 Uiso calc U . R 1.0 . .
H H23L 0.9558 0.0363 0.9161 0.057 Uiso calc U . R 1.0 . .
C C236 0.82801(14) 0.01208(13) 0.88080(11) 0.0375(6) Uani d . . . 1.0 . .
C C237 0.83941(17) 0.05076(15) 0.93137(12) 0.0499(8) Uani d . . . 1.0 . .
H H23M 0.8832 0.0564 0.9586 0.06 Uiso calc U . R 1.0 . .
C C238 0.7855(2) 0.08163(16) 0.94206(14) 0.0598(9) Uani d . . . 1.0 . .
H H23N 0.7932 0.1091 0.9762 0.072 Uiso calc U . R 1.0 . .
C C239 0.72276(19) 0.07225(18) 0.90388(14) 0.0586(8) Uani d . . . 1.0 . .
H H23O 0.6866 0.0921 0.9119 0.07 Uiso calc U . R 1.0 . .
C C240 0.71097(16) 0.03404(15) 0.85342(13) 0.0482(7) Uani d . . . 1.0 . .
H H24A 0.6668 0.0279 0.827 0.058 Uiso calc U . R 1.0 . .
C C241 0.76323(13) 0.00441(13) 0.84094(11) 0.0364(6) Uani d . . . 1.0 . .
C C242 0.69200(12) -0.02318(14) 0.74485(11) 0.0391(6) Uani d . . . 1.0 . .
H H24B 0.6802 0.0282 0.7396 0.047 Uiso calc U . R 1.0 . .
H H24C 0.6574 -0.0484 0.755 0.047 Uiso calc U . R 1.0 . .
C C243 0.69517(14) -0.05329(13) 0.68978(11) 0.0394(6) Uani d . . . 1.0 . .
H H24D 0.6618 -0.0285 0.6566 0.047 Uiso calc U . R 1.0 . .
H H24E 0.7394 -0.0427 0.6884 0.047 Uiso calc U . R 1.0 . .
C C244 0.61706(14) -0.14668(15) 0.65426(12) 0.0448(7) Uani d . . . 1.0 . .
H H24F 0.5983 -0.1188 0.618 0.054 Uiso calc U . R 1.0 . .
H H24G 0.5915 -0.1353 0.6792 0.054 Uiso calc U . R 1.0 . .
C C245 0.61230(14) -0.22428(15) 0.64090(11) 0.0436(7) Uani d . . . 1.0 . .
H H24H 0.5659 -0.2369 0.6175 0.052 Uiso calc U . R 1.0 . .
H H24I 0.6402 -0.236 0.618 0.052 Uiso calc U . R 1.0 . .
C C246 0.62812(14) -0.33966(13) 0.68224(11) 0.0397(6) Uani d . . . 1.0 . .
H H24J 0.6591 -0.3545 0.6631 0.048 Uiso calc U . R 1.0 . .
H H24K 0.5825 -0.3514 0.6561 0.048 Uiso calc U . R 1.0 . .
C C247 0.64403(13) -0.37874(14) 0.73826(11) 0.0384(6) Uani d . . . 1.0 . .
H H24L 0.6166 -0.3603 0.7597 0.046 Uiso calc U . R 1.0 . .
H H24M 0.6348 -0.4304 0.731 0.046 Uiso calc U . R 1.0 . .
O O201 0.87228(14) -0.10854(13) 0.56408(10) 0.0723(7) Uani d . . . 1.0 . .
O O202 0.84150(11) -0.22280(12) 0.54501(8) 0.0554(6) Uani d . . . 1.0 . .
N N201 0.84285(9) -0.17401(10) 0.84122(8) 0.0257(4) Uani d . . . 1.0 . .
H H20A 0.884 -0.1592 0.8508 0.031 Uiso calc U . R 1.0 . .
N N202 0.74569(9) -0.21196(10) 0.79095(8) 0.0248(4) Uani d . . . 1.0 . .
H H20B 0.7112 -0.2266 0.7613 0.03 Uiso calc U . R 1.0 . .
C C201 0.81082(14) -0.12412(14) 0.97021(11) 0.0375(6) Uani d . . . 1.0 . .
H H20C 0.7656 -0.1113 0.9512 0.045 Uiso calc U . R 1.0 . .
C C202 0.84415(16) -0.10352(15) 1.02727(12) 0.0470(7) Uani d . . . 1.0 . .
H H20D 0.8214 -0.0774 1.0473 0.056 Uiso calc U . R 1.0 . .
C C203 0.90996(16) -0.12065(16) 1.05512(11) 0.0500(8) Uani d . . . 1.0 . .
H H20E 0.9328 -0.1059 1.094 0.06 Uiso calc U . R 1.0 . .
C C204 0.94243(15) -0.15934(16) 1.02612(12) 0.0482(7) Uani d . . . 1.0 . .
H H20F 0.9878 -0.1713 1.0452 0.058 Uiso calc U . R 1.0 . .
C C205 0.90956(13) -0.18105(14) 0.96944(11) 0.0376(6) Uani d . . . 1.0 . .
H H20G 0.9324 -0.2081 0.95 0.045 Uiso calc U . R 1.0 . .
C C206 0.84317(12) -0.16330(12) 0.94081(10) 0.0282(5) Uani d . . . 1.0 . .
C C207 0.69028(11) -0.22866(12) 0.86169(10) 0.0267(5) Uani d . . . 1.0 . .
C C208 0.69868(12) -0.26677(13) 0.91199(10) 0.0303(5) Uani d . . . 1.0 . .
H H20H 0.742 -0.2748 0.9394 0.036 Uiso calc U . R 1.0 . .
C C209 0.64431(13) -0.29312(14) 0.92237(11) 0.0373(6) Uani d . . . 1.0 . .
H H20I 0.6504 -0.3189 0.957 0.045 Uiso calc U . R 1.0 . .
C C210 0.58123(13) -0.28210(15) 0.88254(12) 0.0409(7) Uani d . . . 1.0 . .
H H21A 0.5441 -0.3015 0.8892 0.049 Uiso calc U . R 1.0 . .
C C211 0.57221(13) -0.24296(16) 0.83306(12) 0.0429(7) Uani d . . . 1.0 . .
H H21B 0.5287 -0.2346 0.806 0.051 Uiso calc U . R 1.0 . .
C C212 0.62613(12) -0.21582(14) 0.82266(11) 0.0352(6) Uani d . . . 1.0 . .
H H21C 0.6196 -0.1883 0.7888 0.042 Uiso calc U . R 1.0 . .
C C213 0.80999(11) -0.18191(12) 0.87946(9) 0.0249(5) Uani d . . . 1.0 . .
C C214 0.74768(11) -0.20644(12) 0.84730(9) 0.0248(5) Uani d . . . 1.0 . .
C C215 0.80320(11) -0.19202(12) 0.78789(9) 0.0251(5) Uani d . . . 1.0 . .
C C216 0.81899(11) -0.18825(13) 0.73542(10) 0.0275(5) Uani d . . . 1.0 . .
C C217 0.85286(12) -0.12892(13) 0.72617(10) 0.0306(5) Uani d . . . 1.0 . .
H H21D 0.8686 -0.0932 0.7552 0.037 Uiso calc U . R 1.0 . .
C C218 0.86350(13) -0.12214(14) 0.67481(11) 0.0353(6) Uani d . . . 1.0 . .
H H21E 0.886 -0.0813 0.6683 0.042 Uiso calc U . R 1.0 . .
C C219 0.84133(13) -0.17485(14) 0.63256(11) 0.0350(6) Uani d . . . 1.0 . .
C C220 0.80908(13) -0.23530(14) 0.64249(11) 0.0361(6) Uani d . . . 1.0 . .
H H22A 0.795 -0.272 0.6141 0.043 Uiso calc U . R 1.0 . .
C C221 0.79769(12) -0.24175(13) 0.69369(10) 0.0324(6) Uani d . . . 1.0 . .
H H22B 0.7754 -0.2826 0.7004 0.039 Uiso calc U . R 1.0 . .
C C222 0.85339(15) -0.16396(16) 0.57757(12) 0.0456(7) Uani d . . . 1.0 . .
C C223 0.8528(2) -0.2149(2) 0.49073(14) 0.0754(11) Uani d . . . 1.0 . .
H H22C 0.8429 -0.2603 0.4694 0.113 Uiso calc U . R 1.0 . .
H H22D 0.8992 -0.2019 0.499 0.113 Uiso calc U . R 1.0 . .
H H22E 0.8238 -0.1773 0.4673 0.113 Uiso calc U . R 1.0 . .
B B1 0.49454(19) 0.0262(2) 0.26539(19) 0.0705(12) Uani d U . D 1.0 . .
F F1 0.55109(9) -0.01220(13) 0.28303(10) 0.0861(7) Uani d U . D 1.0 . .
F F2A 0.44571(16) -0.0222(2) 0.2380(2) 0.0917(15) Uani d U P D 0.619(5) A 1
F F3A 0.4808(4) 0.0697(5) 0.2985(3) 0.214(5) Uani d U P D 0.619(5) A 1
F F4A 0.4993(2) 0.06707(19) 0.2158(2) 0.0952(15) Uani d U P D 0.619(5) A 1
F F2B 0.4575(2) -0.0031(3) 0.3012(3) 0.084(2) Uani d U P D 0.381(5) A 2
F F3B 0.4528(4) 0.0356(6) 0.2156(3) 0.128(4) Uani d U P D 0.381(5) A 2
F F4B 0.5145(4) 0.0893(3) 0.2958(4) 0.118(4) Uani d U P D 0.381(5) A 2
B B2 1.01969(16) 0.0387(2) 0.75670(14) 0.0505(9) Uani d U . D 1.0 . .
F F5 0.95953(8) 0.00643(10) 0.73561(9) 0.0685(5) Uani d U . D 1.0 . .
F F6A 1.0647(3) -0.0131(3) 0.7841(3) 0.0821(17) Uani d U P D 0.619(5) A 1
F F7A 1.0368(3) 0.0756(5) 0.7195(2) 0.137(3) Uani d U P D 0.619(5) A 1
F F8A 1.0114(2) 0.0845(2) 0.79896(15) 0.0876(15) Uani d U P D 0.619(5) A 1
F F6B 1.0658(5) 0.0172(9) 0.8038(4) 0.157(6) Uani d U P D 0.381(5) A 2
F F7B 1.0443(4) 0.0272(6) 0.7110(4) 0.112(4) Uani d U P D 0.381(5) A 2
F F8B 1.0142(5) 0.1097(4) 0.7564(8) 0.199(7) Uani d U P D 0.381(5) A 2
N N1S 1.01086(19) 0.1089(3) 0.52097(18) 0.131(2) Uani d . . . 1.0 . .
C C1S 0.98789(18) 0.0763(3) 0.5468(2) 0.0847(14) Uani d . . . 1.0 . .
C C2S 0.95858(19) 0.0357(2) 0.5798(2) 0.0861(13) Uani d . . . 1.0 . .
H H2SA 0.955 -0.0145 0.5674 0.129 Uiso calc U . R 1.0 . .
H H2SB 0.9143 0.0546 0.5737 0.129 Uiso calc U . R 1.0 . .
H H2SC 0.9862 0.0389 0.621 0.129 Uiso calc U . R 1.0 . .
N N2S 0.5033(3) 0.1016(5) 0.4842(3) 0.156(3) Uani d . . . 1.0 . .
C C3S 0.5242(3) 0.0623(6) 0.4588(3) 0.136(4) Uani d . . . 1.0 . .
C C4S 0.5507(3) 0.0130(4) 0.4268(3) 0.149(3) Uani d . . . 1.0 . .
H H4SA 0.5951 0.0287 0.43 0.224 Uiso calc U . R 1.0 . .
H H4SB 0.5215 0.0125 0.386 0.224 Uiso calc U . R 1.0 . .
H H4SC 0.5532 -0.0353 0.443 0.224 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
O101 C122 . 1.191(4) ?
O102 C122 . 1.333(4) ?
O102 C123 . 1.468(4) ?
N101 C115 . 1.329(3) ?
N101 C113 . 1.380(3) ?
N101 H10A . 0.88 ?
N102 C115 . 1.327(3) ?
N102 C114 . 1.383(3) ?
N102 H10B . 0.88 ?
C101 C106 . 1.386(3) ?
C101 C102 . 1.386(4) ?
C101 H10C . 0.95 ?
C102 C103 . 1.379(4) ?
C102 H10D . 0.95 ?
C103 C104 . 1.380(4) ?
C103 H10E . 0.95 ?
C104 C105 . 1.379(4) ?
C104 H10F . 0.95 ?
C105 C106 . 1.394(3) ?
C105 H10G . 0.95 ?
C106 C113 . 1.468(3) ?
C107 C112 . 1.389(4) ?
C107 C108 . 1.388(4) ?
C107 C114 . 1.468(3) ?
C108 C109 . 1.385(4) ?
C108 H10H . 0.95 ?
C109 C110 . 1.373(5) ?
C109 H10I . 0.95 ?
C110 C111 . 1.376(5) ?
C110 H11A . 0.95 ?
C111 C112 . 1.385(4) ?
C111 H11B . 0.95 ?
C112 H11C . 0.95 ?
C113 C114 . 1.376(3) ?
C115 C116 . 1.462(3) ?
C116 C121 . 1.387(3) ?
C116 C117 . 1.395(3) ?
C117 C118 . 1.380(4) ?
C117 H11D . 0.95 ?
C118 C119 . 1.385(4) ?
C118 H11E . 0.95 ?
C119 C120 . 1.390(4) ?
C119 C122 . 1.498(4) ?
C120 C121 . 1.392(3) ?
C120 H12A . 0.95 ?
C121 H12B . 0.95 ?
C123 H12C . 0.98 ?
C123 H12D . 0.98 ?
C123 H12E . 0.98 ?
O103 C129 . 1.373(3) ?
O103 C130 . 1.433(3) ?
O104 C132 . 1.415(3) ?
O104 C131 . 1.424(3) ?
O105 C133 . 1.405(3) ?
O105 C134 . 1.427(3) ?
O106 C136 . 1.363(3) ?
O106 C135 . 1.443(3) ?
O107 C141 . 1.374(3) ?
O107 C142 . 1.426(3) ?
O108 C144 . 1.417(4) ?
O108 C143 . 1.424(4) ?
O109 C145 . 1.357(4) ?
O109 C146 . 1.454(4) ?
O110 C124 . 1.380(3) ?
O110 C147 . 1.438(3) ?
C124 C125 . 1.381(4) ?
C124 C129 . 1.403(4) ?
C125 C126 . 1.390(4) ?
C125 H12F . 0.95 ?
C126 C127 . 1.368(5) ?
C126 H12G . 0.95 ?
C127 C128 . 1.385(4) ?
C127 H12H . 0.95 ?
C128 C129 . 1.388(4) ?
C128 H12I . 0.95 ?
C130 C131 . 1.485(4) ?
C130 H13A . 0.99 ?
C130 H13B . 0.99 ?
C131 H13C . 0.99 ?
C131 H13D . 0.99 ?
C132 C133 . 1.480(4) ?
C132 H13E . 0.99 ?
C132 H13F . 0.99 ?
C133 H13G . 0.99 ?
C133 H13H . 0.99 ?
C134 C135 . 1.492(4) ?
C134 H13I . 0.99 ?
C134 H13J . 0.99 ?
C135 H13K . 0.99 ?
C135 H13L . 0.99 ?
C136 C137 . 1.387(4) ?
C136 C141 . 1.401(4) ?
C137 C138 . 1.373(5) ?
C137 H13M . 0.95 ?
C138 C139 . 1.366(5) ?
C138 H13N . 0.95 ?
C139 C140 . 1.402(5) ?
C139 H13O . 0.95 ?
C140 C141 . 1.386(4) ?
C140 H14A . 0.95 ?
C142 C143 . 1.481(5) ?
C142 H14B . 0.99 ?
C142 H14C . 0.99 ?
C143 H14D . 0.99 ?
C143 H14E . 0.99 ?
C144 C145 . 1.443(5) ?
C144 H14F . 0.99 ?
C144 H14G . 0.99 ?
C145 H14H . 0.99 ?
C145 H14I . 0.99 ?
C146 C147 . 1.499(4) ?
C146 H14J . 0.99 ?
C146 H14K . 0.99 ?
C147 H14L . 0.99 ?
C147 H14M . 0.99 ?
O203 C229 . 1.381(3) ?
O203 C230 . 1.430(3) ?
O204 C232 . 1.336(4) ?
O204 C231 . 1.397(4) ?
O205 C234 . 1.425(4) ?
O205 C233 . 1.429(4) ?
O206 C236 . 1.378(3) ?
O206 C235 . 1.424(3) ?
O207 C241 . 1.366(3) ?
O207 C242 . 1.445(3) ?
O208 C244 . 1.401(3) ?
O208 C243 . 1.428(3) ?
O209 C245 . 1.421(3) ?
O209 C246 . 1.428(3) ?
O210 C224 . 1.367(3) ?
O210 C247 . 1.432(3) ?
C224 C225 . 1.385(4) ?
C224 C229 . 1.401(4) ?
C225 C226 . 1.383(4) ?
C225 H22F . 0.95 ?
C226 C227 . 1.369(4) ?
C226 H22G . 0.95 ?
C227 C228 . 1.396(4) ?
C227 H22H . 0.95 ?
C228 C229 . 1.376(4) ?
C228 H22I . 0.95 ?
C230 C231 . 1.497(4) ?
C230 H23A . 0.99 ?
C230 H23B . 0.99 ?
C231 H23C . 0.99 ?
C231 H23D . 0.99 ?
C232 C233 . 1.516(5) ?
C232 H23E . 0.99 ?
C232 H23F . 0.99 ?
C233 H23G . 0.99 ?
C233 H23H . 0.99 ?
C234 C235 . 1.488(4) ?
C234 H23I . 0.99 ?
C234 H23J . 0.99 ?
C235 H23K . 0.99 ?
C235 H23L . 0.99 ?
C236 C237 . 1.388(4) ?
C236 C241 . 1.400(4) ?
C237 C238 . 1.409(5) ?
C237 H23M . 0.95 ?
C238 C239 . 1.357(5) ?
C238 H23N . 0.95 ?
C239 C240 . 1.380(4) ?
C239 H23O . 0.95 ?
C240 C241 . 1.391(4) ?
C240 H24A . 0.95 ?
C242 C243 . 1.499(4) ?
C242 H24B . 0.99 ?
C242 H24C . 0.99 ?
C243 H24D . 0.99 ?
C243 H24E . 0.99 ?
C244 C245 . 1.483(4) ?
C244 H24F . 0.99 ?
C244 H24G . 0.99 ?
C245 H24H . 0.99 ?
C245 H24I . 0.99 ?
C246 C247 . 1.493(4) ?
C246 H24J . 0.99 ?
C246 H24K . 0.99 ?
C247 H24L . 0.99 ?
C247 H24M . 0.99 ?
O201 C222 . 1.204(4) ?
O202 C222 . 1.332(3) ?
O202 C223 . 1.457(3) ?
N201 C215 . 1.331(3) ?
N201 C213 . 1.382(3) ?
N201 H20A . 0.88 ?
N202 C215 . 1.328(3) ?
N202 C214 . 1.384(3) ?
N202 H20B . 0.88 ?
C201 C206 . 1.387(4) ?
C201 C202 . 1.388(4) ?
C201 H20C . 0.95 ?
C202 C203 . 1.377(4) ?
C202 H20D . 0.95 ?
C203 C204 . 1.377(4) ?
C203 H20E . 0.95 ?
C204 C205 . 1.384(4) ?
C204 H20F . 0.95 ?
C205 C206 . 1.393(4) ?
C205 H20G . 0.95 ?
C206 C213 . 1.467(3) ?
C207 C208 . 1.388(3) ?
C207 C212 . 1.396(3) ?
C207 C214 . 1.471(3) ?
C208 C209 . 1.383(3) ?
C208 H20H . 0.95 ?
C209 C210 . 1.380(4) ?
C209 H20I . 0.95 ?
C210 C211 . 1.378(4) ?
C210 H21A . 0.95 ?
C211 C212 . 1.380(4) ?
C211 H21B . 0.95 ?
C212 H21C . 0.95 ?
C213 C214 . 1.373(3) ?
C215 C216 . 1.459(3) ?
C216 C221 . 1.391(3) ?
C216 C217 . 1.393(3) ?
C217 C218 . 1.377(3) ?
C217 H21D . 0.95 ?
C218 C219 . 1.390(4) ?
C218 H21E . 0.95 ?
C219 C220 . 1.396(4) ?
C219 C222 . 1.490(4) ?
C220 C221 . 1.381(3) ?
C220 H22A . 0.95 ?
C221 H22B . 0.95 ?
C223 H22C . 0.98 ?
C223 H22D . 0.98 ?
C223 H22E . 0.98 ?
B1 F3B . 1.250(7) ?
B1 F3A . 1.265(6) ?
B1 F1 . 1.348(4) ?
B1 F2A . 1.369(5) ?
B1 F4B . 1.382(7) ?
B1 F4A . 1.481(6) ?
B1 F2B . 1.498(7) ?
B2 F6B . 1.295(9) ?
B2 F7A . 1.307(5) ?
B2 F8B . 1.333(8) ?
B2 F5 . 1.356(3) ?
B2 F6A . 1.367(6) ?
B2 F8A . 1.412(5) ?
B2 F7B . 1.430(7) ?
N1S C1S . 1.121(6) ?
C1S C2S . 1.421(7) ?
C2S H2SA . 0.98 ?
C2S H2SB . 0.98 ?
C2S H2SC . 0.98 ?
N2S C3S . 1.158(12) ?
C3S C4S . 1.461(11) ?
C4S H4SA . 0.98 ?
C4S H4SB . 0.98 ?
C4S H4SC . 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
C122 O102 C123 . . 113.8(3) ?
C115 N101 C113 . . 110.64(19) ?
C115 N101 H10A . . 124.7 ?
C113 N101 H10A . . 124.7 ?
C115 N102 C114 . . 110.31(19) ?
C115 N102 H10B . . 124.8 ?
C114 N102 H10B . . 124.8 ?
C106 C101 C102 . . 120.0(2) ?
C106 C101 H10C . . 120.0 ?
C102 C101 H10C . . 120.0 ?
C103 C102 C101 . . 120.2(2) ?
C103 C102 H10D . . 119.9 ?
C101 C102 H10D . . 119.9 ?
C104 C103 C102 . . 120.2(2) ?
C104 C103 H10E . . 119.9 ?
C102 C103 H10E . . 119.9 ?
C103 C104 C105 . . 119.7(3) ?
C103 C104 H10F . . 120.1 ?
C105 C104 H10F . . 120.1 ?
C104 C105 C106 . . 120.6(2) ?
C104 C105 H10G . . 119.7 ?
C106 C105 H10G . . 119.7 ?
C101 C106 C105 . . 119.2(2) ?
C101 C106 C113 . . 121.2(2) ?
C105 C106 C113 . . 119.5(2) ?
C112 C107 C108 . . 119.2(2) ?
C112 C107 C114 . . 119.8(2) ?
C108 C107 C114 . . 120.9(2) ?
C109 C108 C107 . . 120.2(3) ?
C109 C108 H10H . . 119.9 ?
C107 C108 H10H . . 119.9 ?
C110 C109 C108 . . 120.6(3) ?
C110 C109 H10I . . 119.7 ?
C108 C109 H10I . . 119.7 ?
C109 C110 C111 . . 119.3(3) ?
C109 C110 H11A . . 120.4 ?
C111 C110 H11A . . 120.4 ?
C110 C111 C112 . . 121.1(3) ?
C110 C111 H11B . . 119.5 ?
C112 C111 H11B . . 119.5 ?
C111 C112 C107 . . 119.7(3) ?
C111 C112 H11C . . 120.2 ?
C107 C112 H11C . . 120.2 ?
C114 C113 N101 . . 105.8(2) ?
C114 C113 C106 . . 134.4(2) ?
N101 C113 C106 . . 119.8(2) ?
C113 C114 N102 . . 106.1(2) ?
C113 C114 C107 . . 133.5(2) ?
N102 C114 C107 . . 120.3(2) ?
N102 C115 N101 . . 107.13(19) ?
N102 C115 C116 . . 128.2(2) ?
N101 C115 C116 . . 124.7(2) ?
C121 C116 C117 . . 120.3(2) ?
C121 C116 C115 . . 120.9(2) ?
C117 C116 C115 . . 118.7(2) ?
C118 C117 C116 . . 119.8(2) ?
C118 C117 H11D . . 120.1 ?
C116 C117 H11D . . 120.1 ?
C117 C118 C119 . . 120.2(2) ?
C117 C118 H11E . . 119.9 ?
C119 C118 H11E . . 119.9 ?
C118 C119 C120 . . 120.0(2) ?
C118 C119 C122 . . 116.7(2) ?
C120 C119 C122 . . 123.2(3) ?
C119 C120 C121 . . 120.1(2) ?
C119 C120 H12A . . 119.9 ?
C121 C120 H12A . . 119.9 ?
C116 C121 C120 . . 119.4(2) ?
C116 C121 H12B . . 120.3 ?
C120 C121 H12B . . 120.3 ?
O101 C122 O102 . . 123.7(3) ?
O101 C122 C119 . . 124.3(3) ?
O102 C122 C119 . . 112.0(3) ?
O102 C123 H12C . . 109.5 ?
O102 C123 H12D . . 109.5 ?
H12C C123 H12D . . 109.5 ?
O102 C123 H12E . . 109.5 ?
H12C C123 H12E . . 109.5 ?
H12D C123 H12E . . 109.5 ?
C129 O103 C130 . . 116.0(2) ?
C132 O104 C131 . . 111.56(19) ?
C133 O105 C134 . . 114.0(2) ?
C136 O106 C135 . . 115.8(2) ?
C141 O107 C142 . . 116.5(2) ?
C144 O108 C143 . . 112.9(2) ?
C145 O109 C146 . . 115.2(3) ?
C124 O110 C147 . . 115.7(2) ?
O110 C124 C125 . . 124.1(3) ?
O110 C124 C129 . . 116.9(2) ?
C125 C124 C129 . . 119.0(3) ?
C124 C125 C126 . . 120.8(3) ?
C124 C125 H12F . . 119.6 ?
C126 C125 H12F . . 119.6 ?
C127 C126 C125 . . 120.0(3) ?
C127 C126 H12G . . 120.0 ?
C125 C126 H12G . . 120.0 ?
C126 C127 C128 . . 120.4(3) ?
C126 C127 H12H . . 119.8 ?
C128 C127 H12H . . 119.8 ?
C127 C128 C129 . . 120.0(3) ?
C127 C128 H12I . . 120.0 ?
C129 C128 H12I . . 120.0 ?
O103 C129 C128 . . 124.1(2) ?
O103 C129 C124 . . 116.1(2) ?
C128 C129 C124 . . 119.8(2) ?
O103 C130 C131 . . 107.9(2) ?
O103 C130 H13A . . 110.1 ?
C131 C130 H13A . . 110.1 ?
O103 C130 H13B . . 110.1 ?
C131 C130 H13B . . 110.1 ?
H13A C130 H13B . . 108.4 ?
O104 C131 C130 . . 109.2(2) ?
O104 C131 H13C . . 109.8 ?
C130 C131 H13C . . 109.8 ?
O104 C131 H13D . . 109.8 ?
C130 C131 H13D . . 109.8 ?
H13C C131 H13D . . 108.3 ?
O104 C132 C133 . . 110.3(2) ?
O104 C132 H13E . . 109.6 ?
C133 C132 H13E . . 109.6 ?
O104 C132 H13F . . 109.6 ?
C133 C132 H13F . . 109.6 ?
H13E C132 H13F . . 108.1 ?
O105 C133 C132 . . 109.1(2) ?
O105 C133 H13G . . 109.9 ?
C132 C133 H13G . . 109.9 ?
O105 C133 H13H . . 109.9 ?
C132 C133 H13H . . 109.9 ?
H13G C133 H13H . . 108.3 ?
O105 C134 C135 . . 114.4(2) ?
O105 C134 H13I . . 108.7 ?
C135 C134 H13I . . 108.7 ?
O105 C134 H13J . . 108.7 ?
C135 C134 H13J . . 108.7 ?
H13I C134 H13J . . 107.6 ?
O106 C135 C134 . . 109.5(2) ?
O106 C135 H13K . . 109.8 ?
C134 C135 H13K . . 109.8 ?
O106 C135 H13L . . 109.8 ?
C134 C135 H13L . . 109.8 ?
H13K C135 H13L . . 108.2 ?
O106 C136 C137 . . 124.0(3) ?
O106 C136 C141 . . 116.7(2) ?
C137 C136 C141 . . 119.3(3) ?
C138 C137 C136 . . 120.9(3) ?
C138 C137 H13M . . 119.5 ?
C136 C137 H13M . . 119.5 ?
C139 C138 C137 . . 119.9(3) ?
C139 C138 H13N . . 120.0 ?
C137 C138 H13N . . 120.0 ?
C138 C139 C140 . . 120.8(3) ?
C138 C139 H13O . . 119.6 ?
C140 C139 H13O . . 119.6 ?
C141 C140 C139 . . 119.2(3) ?
C141 C140 H14A . . 120.4 ?
C139 C140 H14A . . 120.4 ?
O107 C141 C140 . . 124.2(3) ?
O107 C141 C136 . . 115.9(2) ?
C140 C141 C136 . . 119.8(3) ?
O107 C142 C143 . . 108.3(3) ?
O107 C142 H14B . . 110.0 ?
C143 C142 H14B . . 110.0 ?
O107 C142 H14C . . 110.0 ?
C143 C142 H14C . . 110.0 ?
H14B C142 H14C . . 108.4 ?
O108 C143 C142 . . 110.4(2) ?
O108 C143 H14D . . 109.6 ?
C142 C143 H14D . . 109.6 ?
O108 C143 H14E . . 109.6 ?
C142 C143 H14E . . 109.6 ?
H14D C143 H14E . . 108.1 ?
O108 C144 C145 . . 111.0(3) ?
O108 C144 H14F . . 109.4 ?
C145 C144 H14F . . 109.4 ?
O108 C144 H14G . . 109.4 ?
C145 C144 H14G . . 109.4 ?
H14F C144 H14G . . 108.0 ?
O109 C145 C144 . . 111.6(3) ?
O109 C145 H14H . . 109.3 ?
C144 C145 H14H . . 109.3 ?
O109 C145 H14I . . 109.3 ?
C144 C145 H14I . . 109.3 ?
H14H C145 H14I . . 108.0 ?
O109 C146 C147 . . 108.2(3) ?
O109 C146 H14J . . 110.0 ?
C147 C146 H14J . . 110.0 ?
O109 C146 H14K . . 110.0 ?
C147 C146 H14K . . 110.0 ?
H14J C146 H14K . . 108.4 ?
O110 C147 C146 . . 110.1(2) ?
O110 C147 H14L . . 109.6 ?
C146 C147 H14L . . 109.6 ?
O110 C147 H14M . . 109.6 ?
C146 C147 H14M . . 109.6 ?
H14L C147 H14M . . 108.2 ?
C229 O203 C230 . . 116.0(2) ?
C232 O204 C231 . . 114.5(3) ?
C234 O205 C233 . . 112.6(2) ?
C236 O206 C235 . . 117.1(2) ?
C241 O207 C242 . . 115.35(19) ?
C244 O208 C243 . . 113.6(2) ?
C245 O209 C246 . . 111.70(19) ?
C224 O210 C247 . . 116.04(19) ?
O210 C224 C225 . . 124.3(2) ?
O210 C224 C229 . . 116.2(2) ?
C225 C224 C229 . . 119.5(2) ?
C226 C225 C224 . . 120.4(3) ?
C226 C225 H22F . . 119.8 ?
C224 C225 H22F . . 119.8 ?
C227 C226 C225 . . 120.1(3) ?
C227 C226 H22G . . 120.0 ?
C225 C226 H22G . . 120.0 ?
C226 C227 C228 . . 120.4(3) ?
C226 C227 H22H . . 119.8 ?
C228 C227 H22H . . 119.8 ?
C229 C228 C227 . . 119.8(3) ?
C229 C228 H22I . . 120.1 ?
C227 C228 H22I . . 120.1 ?
C228 C229 O203 . . 123.8(2) ?
C228 C229 C224 . . 119.9(2) ?
O203 C229 C224 . . 116.3(2) ?
O203 C230 C231 . . 108.8(2) ?
O203 C230 H23A . . 109.9 ?
C231 C230 H23A . . 109.9 ?
O203 C230 H23B . . 109.9 ?
C231 C230 H23B . . 109.9 ?
H23A C230 H23B . . 108.3 ?
O204 C231 C230 . . 114.8(3) ?
O204 C231 H23C . . 108.6 ?
C230 C231 H23C . . 108.6 ?
O204 C231 H23D . . 108.6 ?
C230 C231 H23D . . 108.6 ?
H23C C231 H23D . . 107.5 ?
O204 C232 C233 . . 113.9(3) ?
O204 C232 H23E . . 108.8 ?
C233 C232 H23E . . 108.8 ?
O204 C232 H23F . . 108.8 ?
C233 C232 H23F . . 108.8 ?
H23E C232 H23F . . 107.7 ?
O205 C233 C232 . . 109.1(3) ?
O205 C233 H23G . . 109.9 ?
C232 C233 H23G . . 109.9 ?
O205 C233 H23H . . 109.9 ?
C232 C233 H23H . . 109.9 ?
H23G C233 H23H . . 108.3 ?
O205 C234 C235 . . 110.1(2) ?
O205 C234 H23I . . 109.6 ?
C235 C234 H23I . . 109.6 ?
O205 C234 H23J . . 109.6 ?
C235 C234 H23J . . 109.6 ?
H23I C234 H23J . . 108.1 ?
O206 C235 C234 . . 108.0(2) ?
O206 C235 H23K . . 110.1 ?
C234 C235 H23K . . 110.1 ?
O206 C235 H23L . . 110.1 ?
C234 C235 H23L . . 110.1 ?
H23K C235 H23L . . 108.4 ?
O206 C236 C237 . . 124.2(3) ?
O206 C236 C241 . . 116.1(2) ?
C237 C236 C241 . . 119.7(3) ?
C236 C237 C238 . . 119.6(3) ?
C236 C237 H23M . . 120.2 ?
C238 C237 H23M . . 120.2 ?
C239 C238 C237 . . 120.3(3) ?
C239 C238 H23N . . 119.8 ?
C237 C238 H23N . . 119.8 ?
C238 C239 C240 . . 120.5(3) ?
C238 C239 H23O . . 119.7 ?
C240 C239 H23O . . 119.7 ?
C239 C240 C241 . . 120.5(3) ?
C239 C240 H24A . . 119.7 ?
C241 C240 H24A . . 119.7 ?
O207 C241 C240 . . 123.8(3) ?
O207 C241 C236 . . 116.8(2) ?
C240 C241 C236 . . 119.4(3) ?
O207 C242 C243 . . 109.4(2) ?
O207 C242 H24B . . 109.8 ?
C243 C242 H24B . . 109.8 ?
O207 C242 H24C . . 109.8 ?
C243 C242 H24C . . 109.8 ?
H24B C242 H24C . . 108.2 ?
O208 C243 C242 . . 114.7(2) ?
O208 C243 H24D . . 108.6 ?
C242 C243 H24D . . 108.6 ?
O208 C243 H24E . . 108.6 ?
C242 C243 H24E . . 108.6 ?
H24D C243 H24E . . 107.6 ?
O208 C244 C245 . . 108.9(2) ?
O208 C244 H24F . . 109.9 ?
C245 C244 H24F . . 109.9 ?
O208 C244 H24G . . 109.9 ?
C245 C244 H24G . . 109.9 ?
H24F C244 H24G . . 108.3 ?
O209 C245 C244 . . 109.9(2) ?
O209 C245 H24H . . 109.7 ?
C244 C245 H24H . . 109.7 ?
O209 C245 H24I . . 109.7 ?
C244 C245 H24I . . 109.7 ?
H24H C245 H24I . . 108.2 ?
O209 C246 C247 . . 109.3(2) ?
O209 C246 H24J . . 109.8 ?
C247 C246 H24J . . 109.8 ?
O209 C246 H24K . . 109.8 ?
C247 C246 H24K . . 109.8 ?
H24J C246 H24K . . 108.3 ?
O210 C247 C246 . . 107.6(2) ?
O210 C247 H24L . . 110.2 ?
C246 C247 H24L . . 110.2 ?
O210 C247 H24M . . 110.2 ?
C246 C247 H24M . . 110.2 ?
H24L C247 H24M . . 108.5 ?
C222 O202 C223 . . 114.5(3) ?
C215 N201 C213 . . 110.19(19) ?
C215 N201 H20A . . 124.9 ?
C213 N201 H20A . . 124.9 ?
C215 N202 C214 . . 110.41(18) ?
C215 N202 H20B . . 124.8 ?
C214 N202 H20B . . 124.8 ?
C206 C201 C202 . . 120.3(3) ?
C206 C201 H20C . . 119.8 ?
C202 C201 H20C . . 119.8 ?
C203 C202 C201 . . 120.5(3) ?
C203 C202 H20D . . 119.7 ?
C201 C202 H20D . . 119.7 ?
C202 C203 C204 . . 119.5(2) ?
C202 C203 H20E . . 120.3 ?
C204 C203 H20E . . 120.3 ?
C203 C204 C205 . . 120.6(3) ?
C203 C204 H20F . . 119.7 ?
C205 C204 H20F . . 119.7 ?
C204 C205 C206 . . 120.2(3) ?
C204 C205 H20G . . 119.9 ?
C206 C205 H20G . . 119.9 ?
C201 C206 C205 . . 118.8(2) ?
C201 C206 C213 . . 121.1(2) ?
C205 C206 C213 . . 119.9(2) ?
C208 C207 C212 . . 118.9(2) ?
C208 C207 C214 . . 120.9(2) ?
C212 C207 C214 . . 120.0(2) ?
C209 C208 C207 . . 120.3(2) ?
C209 C208 H20H . . 119.8 ?
C207 C208 H20H . . 119.8 ?
C210 C209 C208 . . 120.2(2) ?
C210 C209 H20I . . 119.9 ?
C208 C209 H20I . . 119.9 ?
C211 C210 C209 . . 120.0(2) ?
C211 C210 H21A . . 120.0 ?
C209 C210 H21A . . 120.0 ?
C210 C211 C212 . . 120.2(3) ?
C210 C211 H21B . . 119.9 ?
C212 C211 H21B . . 119.9 ?
C211 C212 C207 . . 120.3(2) ?
C211 C212 H21C . . 119.8 ?
C207 C212 H21C . . 119.8 ?
C214 C213 N201 . . 106.24(19) ?
C214 C213 C206 . . 133.6(2) ?
N201 C213 C206 . . 120.2(2) ?
C213 C214 N202 . . 105.96(19) ?
C213 C214 C207 . . 133.8(2) ?
N202 C214 C207 . . 120.14(19) ?
N202 C215 N201 . . 107.21(19) ?
N202 C215 C216 . . 126.2(2) ?
N201 C215 C216 . . 126.6(2) ?
C221 C216 C217 . . 120.2(2) ?
C221 C216 C215 . . 120.3(2) ?
C217 C216 C215 . . 119.4(2) ?
C218 C217 C216 . . 119.9(2) ?
C218 C217 H21D . . 120.0 ?
C216 C217 H21D . . 120.0 ?
C217 C218 C219 . . 120.1(2) ?
C217 C218 H21E . . 119.9 ?
C219 C218 H21E . . 119.9 ?
C218 C219 C220 . . 120.0(2) ?
C218 C219 C222 . . 117.6(2) ?
C220 C219 C222 . . 122.4(2) ?
C221 C220 C219 . . 119.9(2) ?
C221 C220 H22A . . 120.0 ?
C219 C220 H22A . . 120.0 ?
C220 C221 C216 . . 119.8(2) ?
C220 C221 H22B . . 120.1 ?
C216 C221 H22B . . 120.1 ?
O201 C222 O202 . . 123.6(3) ?
O201 C222 C219 . . 124.1(3) ?
O202 C222 C219 . . 112.4(2) ?
O202 C223 H22C . . 109.5 ?
O202 C223 H22D . . 109.5 ?
H22C C223 H22D . . 109.5 ?
O202 C223 H22E . . 109.5 ?
H22C C223 H22E . . 109.5 ?
H22D C223 H22E . . 109.5 ?
F3B B1 F1 . . 130.0(5) ?
F3A B1 F1 . . 122.1(5) ?
F3A B1 F2A . . 115.1(5) ?
F1 B1 F2A . . 104.9(4) ?
F3B B1 F4B . . 112.8(7) ?
F1 B1 F4B . . 102.1(5) ?
F3A B1 F4A . . 108.0(6) ?
F1 B1 F4A . . 102.5(3) ?
F2A B1 F4A . . 101.7(4) ?
F3B B1 F2B . . 106.5(6) ?
F1 B1 F2B . . 103.4(4) ?
F4B B1 F2B . . 96.9(5) ?
F6B B2 F8B . . 110.6(8) ?
F6B B2 F5 . . 121.9(6) ?
F7A B2 F5 . . 116.2(4) ?
F8B B2 F5 . . 111.7(5) ?
F7A B2 F6A . . 113.0(5) ?
F5 B2 F6A . . 106.8(4) ?
F7A B2 F8A . . 110.3(5) ?
F5 B2 F8A . . 101.1(3) ?
F6A B2 F8A . . 108.7(4) ?
F6B B2 F7B . . 106.2(6) ?
F8B B2 F7B . . 101.7(7) ?
F5 B2 F7B . . 102.1(4) ?
N1S C1S C2S . . 179.4(6) ?
C1S C2S H2SA . . 109.5 ?
C1S C2S H2SB . . 109.5 ?
H2SA C2S H2SB . . 109.5 ?
C1S C2S H2SC . . 109.5 ?
H2SA C2S H2SC . . 109.5 ?
H2SB C2S H2SC . . 109.5 ?
N2S C3S C4S . . 179.7(9) ?
C3S C4S H4SA . . 109.5 ?
C3S C4S H4SB . . 109.5 ?
H4SA C4S H4SB . . 109.5 ?
C3S C4S H4SC . . 109.5 ?
H4SA C4S H4SC . . 109.5 ?
H4SB C4S H4SC . . 109.5 ?

_database_code_depnum_ccdc_archive 'CCDC 990746'
