# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
J.Dutasta
;
? # Address for author 1
;
;
? # Footnote for author 1
;
J.Vachon
;
? # Address 2
;
;
? # Footnote 2
;
S.Harthong '' ''
C.Aronica '' ''
N.Vanthuyne '' ''
C.Roussel '' ''
_publ_contact_author_address     
;
Chemical Crystallography Laboratory,
Department of Chemistry,
University of Nowhere,
Nowhere, NO1 4T, UK.
;
_publ_contact_author_email       dutasta@ens-lyon.fr
_publ_contact_author_fax         '+44 1865 000000'

_publ_contact_author_phone       '+44 1865 000000'
_publ_contact_author_name        J.Dutasta

#looking for refcif

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_contact_letter             
;
Please consider this CIF submission for
publication as a Short Format Paper in Acta
Crystallographica E.
;
_publ_requested_category         EO # choose from: FI FM FO CI CM CO AD
_publ_requested_coeditor_name    'Prof William Clegg'

_publ_section_title              
# Title of paper - generally just the systematic or trivial name
; ?
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 783436'
#TrackingRef 'CCDC 783436.cif'

_audit_creation_date             11-04-07
_audit_creation_method           CRYSTALS_ver_14.11

_oxford_structure_analysis_title 1
_chemical_name_systematic        ?
_chemical_melting_point          ?

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   14.3380(10)
_cell_length_b                   34.567(3)
_cell_length_c                   18.529(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.020(10)
_cell_angle_gamma                90
_cell_volume                     8826.7(14)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C90 H90 N12 O24 P6 S1
# Dc = 1.46 Fooo = 3488.00 Mu = 20.74 M = 1941.68
# Found Formula = C96 H124 O10 P4 S2
# Dc = 1.22 FOOO = 3488.00 Mu = 16.86 M = 1626.06

_chemical_formula_sum            'C96 H124 O10 P4 S2'
_chemical_formula_moiety         'C96 H124 O10 P4 S2'
_chemical_compound_source        ?
_chemical_formula_weight         1626.06

_cell_measurement_reflns_used    5802
_cell_measurement_theta_min      3.4497
_cell_measurement_theta_max      66.7112
_cell_measurement_temperature    110

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.132
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_max          0.444

_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    1.686

# Sheldrick geometric approximatio 0.62 0.80
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      110
_diffrn_reflns_number            64964
_reflns_number_total             15413
_diffrn_reflns_av_R_equivalents  0.063
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 15413
# Theoretical number of reflections is about 31347

_diffrn_reflns_theta_min         3.466
_diffrn_reflns_theta_max         67.347
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        67.347
_diffrn_measured_fraction_theta_full 0.984

_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              40
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   4.63
_oxford_diffrn_Wilson_scale      0.36

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.37
_refine_diff_density_max         1.21

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         15406
_refine_ls_number_restraints     2369
_refine_ls_number_parameters     1009
_oxford_refine_ls_R_factor_ref   0.1591
_refine_ls_wR_factor_ref         0.2950
_refine_ls_goodness_of_fit_ref   1.0720
_refine_ls_shift/su_max          0.0048619
_refine_ls_shift/su_mean         0.0001094

# The values computed from all data
_oxford_reflns_number_all        15406
_refine_ls_R_factor_all          0.1591
_refine_ls_wR_factor_all         0.2950

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                10766
_refine_ls_R_factor_gt           0.1298
_refine_ls_wR_factor_gt          0.2574

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.216E+04 0.335E+04 0.169E+04 407.
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Oxford Diffraction, (2002). CrysAlis RED.

Oxford Diffraction, (2006). Gemini User Manual.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
P1 P 0.66112(13) 0.77988(6) 0.15386(11) 0.0628 1.0000 Uani . . . . . .
O2 O 0.7332(3) 0.74890(14) 0.1363(3) 0.0573 1.0000 Uani . . . . . .
C3 C 0.7841(5) 0.75152(18) 0.0813(4) 0.0512 1.0000 Uani . U . . . .
C4 C 0.7388(4) 0.74373(17) 0.0075(4) 0.0482 1.0000 Uani . U . . . .
C5 C 0.7933(4) 0.74697(17) -0.0438(4) 0.0494 1.0000 Uani . U . . . .
C6 C 0.8915(4) 0.75639(18) -0.0215(4) 0.0512 1.0000 Uani . U . . . .
C7 C 0.9340(5) 0.76182(19) 0.0548(4) 0.0552 1.0000 Uani . U . . . .
C8 C 0.8811(5) 0.75981(19) 0.1078(4) 0.0548 1.0000 Uani . U . . . .
O9 O 1.0338(3) 0.76960(14) 0.0824(3) 0.0598 1.0000 Uani . . . . . .
P10 P 1.06951(12) 0.81370(6) 0.08488(11) 0.0609 1.0000 Uani . . . . . .
O11 O 1.0868(3) 0.81945(14) 0.0040(3) 0.0591 1.0000 Uani . . . . . .
C12 C 1.0104(4) 0.8321(2) -0.0578(4) 0.0549 1.0000 Uani . U . . . .
C13 C 1.0061(4) 0.8702(2) -0.0754(4) 0.0550 1.0000 Uani . U . . . .
C14 C 0.9349(4) 0.88292(19) -0.1371(4) 0.0531 1.0000 Uani . U . . . .
O15 O 0.9338(3) 0.92234(13) -0.1550(3) 0.0568 1.0000 Uani . . . . . .
P16 P 0.86216(11) 0.95204(5) -0.13164(11) 0.0545 1.0000 Uani . . . . . .
O17 O 0.7633(3) 0.94957(12) -0.1981(3) 0.0566 1.0000 Uani . . . . . .
C18 C 0.6930(4) 0.92221(19) -0.1976(4) 0.0583 1.0000 Uani . U . . . .
C19 C 0.6127(5) 0.9336(2) -0.1781(5) 0.0661 1.0000 Uani . U . . . .
C20 C 0.5387(5) 0.9072(2) -0.1795(5) 0.0649 1.0000 Uani . U . . . .
O21 O 0.4566(3) 0.92018(14) -0.1635(4) 0.0765 1.0000 Uani . . . . . .
P22 P 0.44488(13) 0.91441(6) -0.07986(17) 0.0795 1.0000 Uani . . . . . .
O23 O 0.4013(3) 0.87174(13) -0.0815(3) 0.0706 1.0000 Uani . . . . . .
C24 C 0.4602(4) 0.83877(19) -0.0672(5) 0.0595 1.0000 Uani . U . . . .
C25 C 0.4884(4) 0.82141(19) -0.1243(4) 0.0557 1.0000 Uani . U . . . .
C26 C 0.5421(4) 0.78729(17) -0.1080(4) 0.0506 1.0000 Uani . U . . . .
C27 C 0.5688(4) 0.77076(18) -0.0369(4) 0.0492 1.0000 Uani . U . . . .
C28 C 0.6285(4) 0.73402(17) -0.0170(4) 0.0511 1.0000 Uani D U . . . .
C29 C 0.6030(5) 0.70294(17) -0.0783(4) 0.0622 1.0000 Uani D U . . . .
C30 C 0.6488(8) 0.6638(2) -0.0511(6) 0.1024 1.0000 Uani D U . . . .
C31 C 0.6127(10) 0.6336(3) -0.1145(6) 0.1654 1.0000 Uani D U . . . .
C32 C 0.5514(12) 0.6033(4) -0.0886(6) 0.2296 1.0000 Uani D U . . . .
C33 C 0.4873(9) 0.5806(4) -0.1580(8) 0.2632 1.0000 Uani D U . . . .
C34 C 0.5485(10) 0.5683(5) -0.2102(9) 0.2858 1.0000 Uani D U . . . .
C35 C 0.5066(16) 0.5298(3) -0.2490(9) 0.3039 1.0000 Uani D U . . . .
C36 C 0.4630(14) 0.5372(5) -0.3330(9) 0.3103 1.0000 Uani D U . . . .
C37 C 0.4136(13) 0.5769(4) -0.3438(9) 0.3142 1.0000 Uani D U . . . .
C38 C 0.3038(12) 0.5713(5) -0.3771(13) 0.3086 1.0000 Uani D U . . . .
C39 C 0.2640(13) 0.6056(6) -0.4312(11) 0.2823 1.0000 Uani D U . . . .
C40 C 0.5399(4) 0.78987(18) 0.0179(4) 0.0511 1.0000 Uani . U . . . .
C41 C 0.4838(4) 0.8236(2) 0.0032(4) 0.0578 1.0000 Uani . U . . . .
O42 O 0.5602(3) 0.77527(14) 0.0910(2) 0.0543 1.0000 Uani . . . . . .
C43 C 0.4643(5) 0.8405(2) -0.2015(4) 0.0662 1.0000 Uani D U . . . .
C44 C 0.5443(5) 0.8692(2) -0.2031(4) 0.0614 1.0000 Uani . U . . . .
C45 C 0.6278(4) 0.85858(19) -0.2245(4) 0.0566 1.0000 Uani . U . . . .
C46 C 0.7020(5) 0.88425(19) -0.2236(4) 0.0570 1.0000 Uani . U . . . .
C47 C 0.7896(5) 0.87356(19) -0.2479(4) 0.0571 1.0000 Uani D U . . . .
C48 C 0.8680(4) 0.85741(19) -0.1821(4) 0.0514 1.0000 Uani . U . . . .
C49 C 0.8769(5) 0.81880(19) -0.1605(4) 0.0518 1.0000 Uani . U . . . .
C50 C 0.9452(4) 0.80473(19) -0.0999(4) 0.0520 1.0000 Uani . U . . . .
C51 C 0.9511(5) 0.76217(19) -0.0767(4) 0.0557 1.0000 Uani . U . . . .
C52 C 0.9243(6) 0.7346(2) -0.1429(5) 0.0733 1.0000 Uani . U . . . .
C53 C 0.9431(7) 0.6926(3) -0.1204(7) 0.0985 1.0000 Uani D U . . . .
C54 C 1.0321(9) 0.6747(3) -0.1350(9) 0.1330 1.0000 Uani D U . . . .
C55 C 1.0415(10) 0.6317(3) -0.1101(10) 0.1536 1.0000 Uani D U . . . .
C56 C 1.1416(10) 0.6181(4) -0.1167(10) 0.1707 1.0000 Uani D U . . . .
C57 C 1.1687(12) 0.5772(4) -0.0849(11) 0.1873 1.0000 Uani D U . . . .
C58 C 1.2582(12) 0.5596(4) -0.1040(11) 0.2001 1.0000 Uani D U . . . .
C59 C 1.2763(12) 0.5167(4) -0.0788(11) 0.2001 1.0000 Uani D U . . . .
C60 C 1.3635(12) 0.5011(4) -0.1030(11) 0.2023 1.0000 Uani D U . . . .
C61 C 1.3749(11) 0.4576(4) -0.0870(9) 0.2015 1.0000 Uani D U . . . .
C62 C 1.4702(11) 0.4401(5) -0.0965(11) 0.2006 1.0000 Uani D U . . . .
C63 C 0.7671(7) 0.8475(2) -0.3182(4) 0.0781 1.0000 Uani D U . . . .
C64 C 0.8505(9) 0.8457(3) -0.3532(6) 0.1086 1.0000 Uani D U . . . .
C65 C 0.8656(11) 0.8870(3) -0.3834(8) 0.1586 1.0000 Uani D U . . . .
C66 C 0.9252(11) 0.8843(3) -0.4405(8) 0.2053 1.0000 Uani D U . . . .
C67 C 0.9470(10) 0.9262(4) -0.4635(7) 0.2378 1.0000 Uani D U . . . .
C68 C 0.8709(13) 0.9381(5) -0.5375(10) 0.2811 1.0000 Uani D U . . . .
C69 C 0.9044(14) 0.9770(5) -0.5646(11) 0.3083 1.0000 Uani D U . . . .
C70 C 0.8465(16) 0.9846(5) -0.6464(9) 0.3453 1.0000 Uani D U . . . .
C71 C 0.7468(12) 1.0006(6) -0.6467(12) 0.3687 1.0000 Uani D U . . . .
C72 C 0.7259(15) 1.0368(7) -0.6960(11) 0.3793 1.0000 Uani D U . . . .
C73 C 0.798(2) 1.0687(5) -0.6588(17) 0.4173 1.0000 Uani D U . . . .
C74 C 0.4440(6) 0.8120(2) -0.2674(4) 0.0779 1.0000 Uani D U . . . .
C75 C 0.4077(8) 0.8334(3) -0.3406(5) 0.1027 1.0000 Uani D U . . . .
C76 C 0.3898(9) 0.8058(3) -0.4085(5) 0.1230 1.0000 Uani D U . . . .
C77 C 0.3487(11) 0.8282(4) -0.4825(5) 0.1439 1.0000 Uani D U . . . .
C78 C 0.3447(10) 0.7998(4) -0.5475(6) 0.1393 1.0000 Uani D U . . . .
C79 C 0.2800(10) 0.7636(4) -0.5527(7) 0.1396 1.0000 Uani D U . . . .
C80 C 0.2587(10) 0.7448(4) -0.6307(7) 0.1384 1.0000 Uani D U . . . .
C81 C 0.1996(10) 0.7072(4) -0.6400(9) 0.1560 1.0000 Uani D U . . . .
C82 C 0.1812(12) 0.6803(4) -0.7095(8) 0.1699 1.0000 Uani D U . . . .
C83 C 0.1351(13) 0.7069(5) -0.7749(8) 0.1860 1.0000 Uani D U . . . .
C84 C 0.1239(12) 0.6819(5) -0.8470(10) 0.2178 1.0000 Uani D U . . . .
C85 C 0.3414(6) 0.9429(2) -0.0803(7) 0.0962 1.0000 Uani . U . . . .
C86 C 0.3500(7) 0.9764(2) -0.0432(7) 0.1005 1.0000 Uani . U . . . .
C87 C 0.2671(7) 0.9992(3) -0.0446(8) 0.1079 1.0000 Uani . U . . . .
C88 C 0.1804(7) 0.9866(3) -0.0878(8) 0.1102 1.0000 Uani . U . . . .
C89 C 0.1691(6) 0.9538(3) -0.1277(8) 0.1096 1.0000 Uani . U . . . .
C90 C 0.2487(6) 0.9313(3) -0.1252(8) 0.1059 1.0000 Uani . U . . . .
S91 S 0.5568(2) 0.92338(9) -0.0033(2) 0.1252 1.0000 Uani . . . . . .
O92 O 0.8508(3) 0.94575(13) -0.0552(3) 0.0595 1.0000 Uani . . . . . .
C93 C 0.9100(5) 0.9970(2) -0.1515(5) 0.0649 1.0000 Uani . U . . . .
C94 C 0.9326(5) 1.0251(2) -0.0967(5) 0.0712 1.0000 Uani . U . . . .
C95 C 0.9685(6) 1.0608(2) -0.1094(6) 0.0821 1.0000 Uani . U . . . .
C96 C 0.9840(7) 1.0676(3) -0.1783(6) 0.0897 1.0000 Uani . U . . . .
C97 C 0.9669(8) 1.0391(3) -0.2328(6) 0.0968 1.0000 Uani . U . . . .
C98 C 0.9255(7) 1.0040(3) -0.2204(5) 0.0867 1.0000 Uani . U . . . .
O99 O 0.9931(3) 0.84415(10) 0.1106(3) 0.0506 1.0000 Uani . . . . . .
C100 C 1.1900(5) 0.8114(3) 0.1434(5) 0.0761 1.0000 Uani . U . . . .
C101 C 1.2592(6) 0.7896(3) 0.1252(6) 0.0852 1.0000 Uani . U . . . .
C102 C 1.3560(6) 0.7897(3) 0.1705(6) 0.0912 1.0000 Uani . U . . . .
C103 C 1.3787(7) 0.8112(4) 0.2330(6) 0.1057 1.0000 Uani . U . . . .
C104 C 1.3089(7) 0.8338(4) 0.2525(6) 0.1087 1.0000 Uani . U . . . .
C105 C 1.2133(7) 0.8334(4) 0.2064(6) 0.0971 1.0000 Uani . U . . . .
C106 C 0.7083(5) 0.8270(3) 0.1462(6) 0.0844 1.0000 Uani . U . . . .
C107 C 0.7320(6) 0.8397(2) 0.0806(7) 0.0880 1.0000 Uani . U . . . .
C108 C 0.7656(7) 0.8774(3) 0.0788(8) 0.1098 1.0000 Uani . U . . . .
C109 C 0.7729(9) 0.9007(4) 0.1401(9) 0.1337 1.0000 Uani . U . . . .
C110 C 0.7550(10) 0.8909(4) 0.2014(10) 0.1393 1.0000 Uani . U . . . .
C111 C 0.7191(8) 0.8522(3) 0.2039(8) 0.1177 1.0000 Uani . U . . . .
S112 S 0.64099(17) 0.76653(11) 0.24829(13) 0.1068 1.0000 Uani . . . . . .
H51 H 0.7637 0.7429 -0.0935 0.0609 1.0000 Uiso R . . . . .
H81 H 0.9096 0.7639 0.1581 0.0682 1.0000 Uiso R . . . . .
H131 H 1.0498 0.8872 -0.0480 0.0685 1.0000 Uiso R . . . . .
H191 H 0.6081 0.9590 -0.1637 0.0830 1.0000 Uiso R . . . . .
H261 H 0.5612 0.7750 -0.1457 0.0621 1.0000 Uiso R . . . . .
H281 H 0.6130 0.7236 0.0264 0.0642 1.0000 Uiso R . . . . .
H291 H 0.6240 0.7111 -0.1204 0.0777 1.0000 Uiso R . . . . .
H292 H 0.5343 0.7001 -0.0930 0.0780 1.0000 Uiso R . . . . .
H301 H 0.7180 0.6658 -0.0367 0.1280 1.0000 Uiso R . . . . .
H302 H 0.6284 0.6559 -0.0081 0.1281 1.0000 Uiso R . . . . .
H311 H 0.5838 0.6461 -0.1617 0.2052 1.0000 Uiso R . . . . .
H312 H 0.6665 0.6173 -0.1170 0.2051 1.0000 Uiso R . . . . .
H321 H 0.5055 0.6191 -0.0721 0.2810 1.0000 Uiso R . . . . .
H322 H 0.5843 0.5853 -0.0491 0.2812 1.0000 Uiso R . . . . .
H331 H 0.4422 0.5974 -0.1930 0.3252 1.0000 Uiso R . . . . .
H332 H 0.4528 0.5591 -0.1436 0.3251 1.0000 Uiso R . . . . .
H361 H 0.5092 0.5471 -0.3570 0.3870 1.0000 Uiso R . . . . .
H362 H 0.4281 0.5158 -0.3613 0.3871 1.0000 Uiso R . . . . .
H371 H 0.4422 0.6016 -0.3493 0.3991 1.0000 Uiso R . . . . .
H372 H 0.3990 0.5753 -0.2962 0.3991 1.0000 Uiso R . . . . .
H381 H 0.2521 0.5664 -0.3553 0.3831 1.0000 Uiso R . . . . .
H382 H 0.3107 0.5498 -0.4081 0.3830 1.0000 Uiso R . . . . .
H411 H 0.4640 0.8357 0.0405 0.0728 1.0000 Uiso R . . . . .
H431 H 0.4062 0.8560 -0.2070 0.0821 1.0000 Uiso R . . . . .
H451 H 0.6338 0.8332 -0.2385 0.0697 1.0000 Uiso R . . . . .
H471 H 0.8152 0.8973 -0.2623 0.0711 1.0000 Uiso R . . . . .
H491 H 0.8329 0.8017 -0.1890 0.0632 1.0000 Uiso R . . . . .
H511 H 1.0176 0.7571 -0.0503 0.0702 1.0000 Uiso R . . . . .
H521 H 0.9639 0.7409 -0.1750 0.0907 1.0000 Uiso R . . . . .
H522 H 0.8573 0.7379 -0.1699 0.0907 1.0000 Uiso R . . . . .
H531 H 0.9493 0.6906 -0.0684 0.1192 1.0000 Uiso R . . . . .
H532 H 0.8889 0.6774 -0.1472 0.1194 1.0000 Uiso R . . . . .
H541 H 1.0890 0.6889 -0.1080 0.1622 1.0000 Uiso R . . . . .
H542 H 1.0244 0.6754 -0.1887 0.1621 1.0000 Uiso R . . . . .
H551 H 1.0401 0.6296 -0.0586 0.1850 1.0000 Uiso R . . . . .
H552 H 0.9893 0.6162 -0.1417 0.1849 1.0000 Uiso R . . . . .
H561 H 1.1904 0.6363 -0.0899 0.2071 1.0000 Uiso R . . . . .
H562 H 1.1391 0.6183 -0.1693 0.2071 1.0000 Uiso R . . . . .
H571 H 1.1856 0.5791 -0.0305 0.2272 1.0000 Uiso R . . . . .
H572 H 1.1124 0.5607 -0.1024 0.2269 1.0000 Uiso R . . . . .
H581 H 1.3159 0.5746 -0.0791 0.2391 1.0000 Uiso R . . . . .
H582 H 1.2473 0.5610 -0.1581 0.2390 1.0000 Uiso R . . . . .
H591 H 1.2901 0.5152 -0.0248 0.2391 1.0000 Uiso R . . . . .
H592 H 1.2204 0.5010 -0.1019 0.2391 1.0000 Uiso R . . . . .
H601 H 1.4211 0.5148 -0.0754 0.2431 1.0000 Uiso R . . . . .
H602 H 1.3536 0.5049 -0.1560 0.2431 1.0000 Uiso R . . . . .
H611 H 1.3756 0.4546 -0.0355 0.2431 1.0000 Uiso R . . . . .
H612 H 1.3195 0.4443 -0.1186 0.2430 1.0000 Uiso R . . . . .
H621 H 1.4867 0.4173 -0.0643 0.3090 1.0000 Uiso R . . . . .
H622 H 1.5227 0.4590 -0.0825 0.3091 1.0000 Uiso R . . . . .
H623 H 1.4590 0.4326 -0.1486 0.3090 1.0000 Uiso R . . . . .
H631 H 0.7122 0.8581 -0.3557 0.0950 1.0000 Uiso R . . . . .
H632 H 0.7520 0.8219 -0.3047 0.0950 1.0000 Uiso R . . . . .
H641 H 0.9070 0.8376 -0.3157 0.1343 1.0000 Uiso R . . . . .
H642 H 0.8358 0.8274 -0.3942 0.1337 1.0000 Uiso R . . . . .
H651 H 0.9025 0.9024 -0.3418 0.1930 1.0000 Uiso R . . . . .
H652 H 0.8031 0.8990 -0.4063 0.1929 1.0000 Uiso R . . . . .
H661 H 0.9869 0.8717 -0.4174 0.2460 1.0000 Uiso R . . . . .
H662 H 0.8887 0.8692 -0.4831 0.2462 1.0000 Uiso R . . . . .
H671 H 1.0101 0.9273 -0.4728 0.2830 1.0000 Uiso R . . . . .
H672 H 0.9448 0.9445 -0.4243 0.2830 1.0000 Uiso R . . . . .
H681 H 0.8091 0.9406 -0.5271 0.3340 1.0000 Uiso R . . . . .
H682 H 0.8670 0.9183 -0.5750 0.3341 1.0000 Uiso R . . . . .
H691 H 0.8927 0.9980 -0.5340 0.3671 1.0000 Uiso R . . . . .
H692 H 0.9720 0.9766 -0.5627 0.3670 1.0000 Uiso R . . . . .
H701 H 0.8797 1.0023 -0.6710 0.4079 1.0000 Uiso R . . . . .
H702 H 0.8361 0.9602 -0.6729 0.4081 1.0000 Uiso R . . . . .
H711 H 0.7372 0.9985 -0.5973 0.4321 1.0000 Uiso R . . . . .
H712 H 0.6957 0.9873 -0.6830 0.4321 1.0000 Uiso R . . . . .
H721 H 0.6842 1.0402 -0.7456 0.4380 1.0000 Uiso R . . . . .
H722 H 0.7030 1.0529 -0.6619 0.4379 1.0000 Uiso R . . . . .
H741 H 0.5019 0.7979 -0.2657 0.0940 1.0000 Uiso R . . . . .
H742 H 0.3954 0.7942 -0.2610 0.0941 1.0000 Uiso R . . . . .
H751 H 0.4557 0.8521 -0.3438 0.1280 1.0000 Uiso R . . . . .
H752 H 0.3478 0.8468 -0.3423 0.1277 1.0000 Uiso R . . . . .
H761 H 0.4516 0.7945 -0.4088 0.1513 1.0000 Uiso R . . . . .
H762 H 0.3451 0.7855 -0.4045 0.1510 1.0000 Uiso R . . . . .
H771 H 0.3908 0.8501 -0.4846 0.1752 1.0000 Uiso R . . . . .
H772 H 0.2843 0.8379 -0.4858 0.1751 1.0000 Uiso R . . . . .
H781 H 0.3251 0.8140 -0.5942 0.1701 1.0000 Uiso R . . . . .
H782 H 0.4092 0.7894 -0.5402 0.1702 1.0000 Uiso R . . . . .
H791 H 0.2190 0.7728 -0.5478 0.1701 1.0000 Uiso R . . . . .
H792 H 0.3083 0.7452 -0.5139 0.1700 1.0000 Uiso R . . . . .
H801 H 0.2254 0.7627 -0.6695 0.1619 1.0000 Uiso R . . . . .
H802 H 0.3203 0.7379 -0.6378 0.1622 1.0000 Uiso R . . . . .
H811 H 0.1361 0.7156 -0.6387 0.1860 1.0000 Uiso R . . . . .
H812 H 0.2288 0.6912 -0.5973 0.1861 1.0000 Uiso R . . . . .
H821 H 0.2427 0.6722 -0.7152 0.1971 1.0000 Uiso R . . . . .
H822 H 0.1423 0.6578 -0.7066 0.1970 1.0000 Uiso R . . . . .
H831 H 0.1728 0.7298 -0.7773 0.2161 1.0000 Uiso R . . . . .
H832 H 0.0742 0.7147 -0.7680 0.2161 1.0000 Uiso R . . . . .
H841 H 0.0746 0.6933 -0.8868 0.3300 1.0000 Uiso R . . . . .
H842 H 0.1830 0.6803 -0.8610 0.3300 1.0000 Uiso R . . . . .
H843 H 0.1040 0.6562 -0.8377 0.3300 1.0000 Uiso R . . . . .
H861 H 0.4104 0.9848 -0.0162 0.1250 1.0000 Uiso R . . . . .
H871 H 0.2731 1.0216 -0.0169 0.1342 1.0000 Uiso R . . . . .
H881 H 0.1256 1.0012 -0.0895 0.1391 1.0000 Uiso R . . . . .
H891 H 0.1091 0.9463 -0.1572 0.1359 1.0000 Uiso R . . . . .
H901 H 0.2420 0.9085 -0.1529 0.1300 1.0000 Uiso R . . . . .
H941 H 0.9223 1.0203 -0.0510 0.0882 1.0000 Uiso R . . . . .
H951 H 0.9838 1.0795 -0.0728 0.1013 1.0000 Uiso R . . . . .
H961 H 1.0049 1.0914 -0.1884 0.1118 1.0000 Uiso R . . . . .
H971 H 0.9802 1.0441 -0.2778 0.1192 1.0000 Uiso R . . . . .
H981 H 0.9107 0.9855 -0.2578 0.1060 1.0000 Uiso R . . . . .
H1011 H 1.2419 0.7741 0.0834 0.1039 1.0000 Uiso R . . . . .
H1021 H 1.4020 0.7753 0.1562 0.1121 1.0000 Uiso R . . . . .
H1031 H 1.4421 0.8117 0.2625 0.1310 1.0000 Uiso R . . . . .
H1041 H 1.3261 0.8481 0.2966 0.1342 1.0000 Uiso R . . . . .
H1051 H 1.1670 0.8488 0.2188 0.1181 1.0000 Uiso R . . . . .
H1111 H 0.7009 0.8446 0.2454 0.1439 1.0000 Uiso R . . . . .
H1071 H 0.7261 0.8233 0.0412 0.1080 1.0000 Uiso R . . . . .
H1081 H 0.7818 0.8862 0.0372 0.1351 1.0000 Uiso R . . . . .
H1091 H 0.7917 0.9261 0.1370 0.1642 1.0000 Uiso R . . . . .
H1101 H 0.7660 0.9080 0.2417 0.1700 1.0000 Uiso R . . . . .
H341 H 0.5644 0.5876 -0.2423 0.3561 1.0000 Uiso R . . . . .
H342 H 0.6065 0.5605 -0.1723 0.3561 1.0000 Uiso R . . . . .
H351 H 0.5558 0.5113 -0.2511 0.3801 1.0000 Uiso R . . . . .
H352 H 0.4596 0.5182 -0.2273 0.3800 1.0000 Uiso R . . . . .
H391 H 0.2006 0.6017 -0.4616 0.3501 1.0000 Uiso R . . . . .
H392 H 0.3058 0.6091 -0.4615 0.3501 1.0000 Uiso R . . . . .
H393 H 0.2658 0.6277 -0.4013 0.3501 1.0000 Uiso R . . . . .
H731 H 0.7883 1.0914 -0.6888 0.4936 1.0000 Uiso R . . . . .
H732 H 0.8604 1.0583 -0.6557 0.4936 1.0000 Uiso R . . . . .
H733 H 0.7940 1.0749 -0.6098 0.4936 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0405(9) 0.0831(13) 0.0636(11) -0.0013(9) 0.0120(8) -0.0014(8)
O2 0.048(2) 0.064(3) 0.057(2) 0.014(2) 0.010(2) 0.001(2)
C3 0.0442(18) 0.044(3) 0.062(2) 0.012(2) 0.0090(17) 0.007(2)
C4 0.0418(15) 0.037(2) 0.064(2) 0.007(2) 0.0114(14) 0.0043(17)
C5 0.0408(17) 0.040(3) 0.066(2) 0.004(2) 0.0121(16) 0.006(2)
C6 0.0381(17) 0.045(3) 0.0685(19) 0.005(2) 0.0113(15) 0.011(2)
C7 0.040(2) 0.051(3) 0.070(2) 0.006(3) 0.0072(16) 0.009(2)
C8 0.0445(19) 0.050(3) 0.063(2) 0.013(2) 0.0050(16) 0.007(2)
O9 0.030(2) 0.068(3) 0.075(3) 0.010(2) 0.005(2) 0.0088(19)
P10 0.0325(8) 0.0678(11) 0.0747(12) 0.0043(9) 0.0020(8) 0.0062(7)
O11 0.0227(18) 0.070(3) 0.075(3) 0.010(2) -0.0012(18) 0.0075(19)
C12 0.031(2) 0.057(2) 0.072(3) 0.003(2) 0.006(2) 0.001(2)
C13 0.032(2) 0.0571(19) 0.070(3) 0.002(2) 0.0042(18) -0.004(2)
C14 0.036(2) 0.052(2) 0.066(3) 0.002(2) 0.0050(18) -0.0050(19)
O15 0.034(2) 0.053(2) 0.077(3) 0.001(2) 0.004(2) -0.0061(18)
P16 0.0332(8) 0.0465(9) 0.0759(11) 0.0055(7) 0.0020(7) -0.0057(6)
O17 0.035(2) 0.046(2) 0.078(3) 0.010(2) -0.003(2) -0.0022(17)
C18 0.034(2) 0.045(2) 0.083(4) 0.010(2) -0.006(2) -0.0058(19)
C19 0.034(2) 0.046(2) 0.105(4) 0.010(3) -0.003(2) -0.0006(17)
C20 0.032(2) 0.050(2) 0.100(4) 0.015(3) -0.001(2) 0.0005(18)
O21 0.031(2) 0.053(3) 0.137(5) 0.022(3) 0.009(3) 0.0051(19)
P22 0.0339(9) 0.0474(10) 0.147(2) -0.0019(11) 0.0077(11) 0.0059(7)
O23 0.032(2) 0.049(3) 0.120(4) 0.008(3) 0.005(2) 0.0063(19)
C24 0.034(3) 0.044(3) 0.093(2) 0.004(2) 0.005(2) 0.003(2)
C25 0.031(2) 0.046(2) 0.0816(19) 0.0084(17) 0.0018(19) -0.0042(17)
C26 0.039(3) 0.041(2) 0.068(2) 0.0042(18) 0.007(2) -0.0054(18)
C27 0.033(2) 0.044(2) 0.067(2) 0.0041(16) 0.008(2) -0.0042(17)
C28 0.0437(16) 0.044(2) 0.064(3) 0.0056(15) 0.0125(17) -0.0005(16)
C29 0.055(3) 0.049(2) 0.082(3) -0.005(2) 0.018(3) -0.010(2)
C30 0.125(4) 0.052(2) 0.127(5) -0.006(3) 0.029(4) 0.015(3)
C31 0.215(5) 0.070(3) 0.195(5) -0.050(4) 0.031(5) 0.001(4)
C32 0.268(5) 0.125(5) 0.266(5) -0.047(4) 0.022(5) -0.075(4)
C33 0.304(5) 0.155(5) 0.292(6) -0.078(5) 0.017(5) -0.078(5)
C34 0.334(5) 0.176(6) 0.309(5) -0.098(5) 0.025(5) -0.049(6)
C35 0.353(5) 0.186(5) 0.321(5) -0.106(4) 0.007(6) -0.050(5)
C36 0.355(5) 0.197(6) 0.323(5) -0.107(5) -0.001(6) -0.037(5)
C37 0.350(4) 0.207(6) 0.329(6) -0.110(5) -0.001(6) -0.027(5)
C38 0.349(4) 0.207(6) 0.322(7) -0.123(6) 0.014(7) -0.035(6)
C39 0.315(6) 0.221(8) 0.295(8) -0.129(6) 0.056(7) 0.007(7)
C40 0.031(2) 0.049(2) 0.069(2) 0.002(2) 0.008(2) -0.0019(18)
C41 0.030(2) 0.053(3) 0.087(2) -0.002(2) 0.011(2) 0.0011(19)
O42 0.036(2) 0.068(3) 0.057(2) -0.001(2) 0.0103(18) -0.0030(19)
C43 0.041(2) 0.056(2) 0.0865(19) 0.0167(16) -0.008(2) -0.0092(19)
C44 0.039(2) 0.049(2) 0.083(3) 0.018(2) -0.006(2) -0.0041(16)
C45 0.039(2) 0.045(2) 0.070(3) 0.011(2) -0.011(2) -0.0049(16)
C46 0.0390(18) 0.048(2) 0.071(3) 0.009(2) -0.0080(19) -0.0053(15)
C47 0.0513(19) 0.052(3) 0.059(2) 0.0031(17) -0.0003(15) -0.0100(18)
C48 0.039(2) 0.0507(19) 0.060(2) 0.0008(18) 0.0061(17) -0.0036(17)
C49 0.042(3) 0.0501(19) 0.060(3) 0.000(2) 0.0086(18) -0.003(2)
C50 0.036(2) 0.0525(16) 0.065(3) 0.0022(16) 0.0105(17) 0.0015(16)
C51 0.041(2) 0.0523(17) 0.073(2) 0.0035(16) 0.015(2) 0.007(2)
C52 0.080(3) 0.060(2) 0.091(3) -0.012(2) 0.042(3) -0.007(2)
C53 0.120(4) 0.059(2) 0.127(5) -0.012(3) 0.053(4) 0.004(3)
C54 0.139(4) 0.091(4) 0.186(6) 0.002(4) 0.073(4) 0.032(3)
C55 0.170(4) 0.090(4) 0.210(6) 0.005(5) 0.068(5) 0.043(4)
C56 0.164(4) 0.115(4) 0.234(6) 0.002(5) 0.056(5) 0.054(4)
C57 0.180(5) 0.126(5) 0.245(6) 0.009(5) 0.039(5) 0.066(4)
C58 0.180(5) 0.142(4) 0.261(6) -0.003(5) 0.033(5) 0.076(4)
C59 0.183(5) 0.135(4) 0.262(6) -0.015(5) 0.026(5) 0.070(4)
C60 0.182(5) 0.142(4) 0.259(6) -0.028(6) 0.019(5) 0.071(4)
C61 0.184(5) 0.139(4) 0.248(7) -0.038(6) 0.004(6) 0.069(5)
C62 0.184(5) 0.144(6) 0.238(8) -0.042(7) -0.002(7) 0.072(5)
C63 0.089(3) 0.068(4) 0.064(3) -0.007(2) -0.003(2) -0.009(3)
C64 0.134(4) 0.108(4) 0.088(4) -0.032(3) 0.037(3) -0.020(4)
C65 0.204(5) 0.141(5) 0.147(5) -0.019(4) 0.075(4) -0.073(5)
C66 0.250(5) 0.216(5) 0.185(5) -0.017(4) 0.118(4) -0.085(5)
C67 0.283(5) 0.251(5) 0.211(5) 0.029(5) 0.119(4) -0.097(5)
C68 0.320(5) 0.281(6) 0.249(6) 0.041(5) 0.090(5) -0.072(5)
C69 0.352(5) 0.303(6) 0.266(5) 0.079(5) 0.077(5) -0.075(6)
C70 0.385(5) 0.342(6) 0.283(5) 0.092(5) 0.051(6) -0.071(5)
C71 0.392(4) 0.365(6) 0.315(6) 0.089(6) 0.040(6) -0.048(6)
C72 0.399(5) 0.366(6) 0.327(7) 0.094(6) 0.024(7) -0.058(5)
C73 0.457(6) 0.378(7) 0.353(9) 0.093(8) 0.004(8) -0.082(7)
C74 0.058(3) 0.074(3) 0.083(2) 0.011(2) -0.013(3) -0.021(3)
C75 0.086(4) 0.112(5) 0.087(2) 0.026(2) -0.016(4) -0.025(4)
C76 0.115(4) 0.145(5) 0.086(2) 0.016(3) -0.010(4) 0.008(5)
C77 0.141(5) 0.192(5) 0.085(2) 0.032(3) 0.008(4) 0.026(5)
C78 0.139(5) 0.186(5) 0.089(3) 0.034(4) 0.027(4) 0.015(4)
C79 0.122(4) 0.176(5) 0.132(4) 0.027(4) 0.052(5) 0.030(4)
C80 0.114(4) 0.164(5) 0.148(5) 0.013(4) 0.054(5) 0.032(4)
C81 0.118(5) 0.167(5) 0.186(4) 0.019(4) 0.047(5) 0.029(4)
C82 0.134(5) 0.165(5) 0.201(5) 0.008(4) 0.029(5) 0.031(5)
C83 0.158(5) 0.178(6) 0.196(5) 0.001(4) 0.005(6) 0.038(6)
C84 0.217(6) 0.197(8) 0.204(5) -0.007(6) -0.001(8) 0.086(8)
C85 0.047(2) 0.048(3) 0.193(5) 0.006(3) 0.030(3) 0.007(3)
C86 0.060(3) 0.055(3) 0.186(5) 0.003(3) 0.034(4) 0.014(3)
C87 0.075(3) 0.056(3) 0.198(5) 0.017(3) 0.047(4) 0.025(3)
C88 0.061(2) 0.066(3) 0.212(6) 0.031(4) 0.053(3) 0.023(3)
C89 0.045(2) 0.068(3) 0.219(5) 0.026(4) 0.042(4) 0.009(3)
C90 0.045(3) 0.055(3) 0.212(5) 0.011(3) 0.026(3) 0.006(2)
S91 0.0776(16) 0.0814(17) 0.208(4) -0.0189(19) 0.024(2) 0.0072(13)
O92 0.041(2) 0.053(2) 0.084(3) 0.001(2) 0.016(2) 0.0005(19)
C93 0.042(3) 0.058(3) 0.085(3) 0.006(2) 0.000(3) -0.011(3)
C94 0.058(3) 0.055(3) 0.096(3) 0.002(2) 0.013(3) -0.010(3)
C95 0.069(4) 0.057(3) 0.115(4) 0.001(3) 0.016(3) -0.016(3)
C96 0.075(4) 0.070(3) 0.115(4) 0.018(3) 0.011(4) -0.023(3)
C97 0.099(4) 0.087(4) 0.101(4) 0.017(3) 0.020(4) -0.028(4)
C98 0.088(4) 0.077(3) 0.089(3) 0.006(3) 0.013(3) -0.024(3)
O99 0.038(2) 0.0225(17) 0.075(3) 0.0001(17) -0.0113(19) 0.0020(15)
C100 0.036(2) 0.101(4) 0.083(3) 0.008(3) 0.003(3) -0.003(3)
C101 0.046(3) 0.104(4) 0.096(4) 0.008(3) 0.002(3) 0.009(3)
C102 0.044(2) 0.122(5) 0.098(4) 0.017(3) 0.003(3) 0.014(3)
C103 0.056(3) 0.154(5) 0.094(4) 0.009(4) -0.001(3) -0.006(3)
C104 0.073(3) 0.164(5) 0.076(4) -0.013(4) 0.000(3) -0.008(4)
C105 0.060(3) 0.140(5) 0.086(4) -0.008(3) 0.012(3) -0.006(3)
C106 0.038(3) 0.069(3) 0.138(4) -0.013(3) 0.012(3) 0.007(3)
C107 0.047(3) 0.058(3) 0.149(4) 0.010(3) 0.010(3) 0.010(3)
C108 0.069(4) 0.062(3) 0.183(5) 0.009(3) 0.007(4) 0.000(3)
C109 0.096(4) 0.077(4) 0.198(5) -0.015(3) -0.010(5) -0.009(4)
C110 0.115(5) 0.091(4) 0.182(5) -0.038(4) -0.009(5) -0.012(4)
C111 0.089(4) 0.095(4) 0.151(4) -0.035(3) 0.002(4) -0.008(4)
S112 0.0574(12) 0.202(3) 0.0619(12) 0.0160(15) 0.0175(10) 0.0073(16)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.136(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . O2 . 1.583(5) yes
P1 . O42 . 1.596(4) yes
P1 . C106 . 1.784(9) yes
P1 . S112 . 1.907(3) yes
O2 . C3 . 1.411(8) yes
C3 . C4 . 1.368(9) yes
C3 . C8 . 1.370(9) yes
C4 . C5 . 1.391(9) yes
C4 . C28 . 1.558(8) yes
C5 . C6 . 1.392(9) yes
C5 . H51 . 0.912 no
C6 . C7 . 1.389(10) yes
C6 . C51 . 1.518(9) yes
C7 . C8 . 1.398(10) yes
C7 . O9 . 1.406(8) yes
C8 . H81 . 0.920 no
O9 . P10 . 1.605(5) yes
P10 . O11 . 1.597(5) yes
P10 . O99 . 1.681(4) yes
P10 . C100 . 1.771(7) yes
O11 . C12 . 1.418(7) yes
C12 . C13 . 1.356(9) yes
C12 . C50 . 1.405(9) yes
C13 . C14 . 1.376(9) yes
C13 . H131 . 0.904 no
C14 . O15 . 1.401(8) yes
C14 . C48 . 1.398(9) yes
O15 . P16 . 1.594(5) yes
P16 . O17 . 1.603(4) yes
P16 . O92 . 1.485(5) yes
P16 . C93 . 1.779(7) yes
O17 . C18 . 1.383(7) yes
C18 . C19 . 1.357(10) yes
C18 . C46 . 1.416(10) yes
C19 . C20 . 1.394(9) yes
C19 . H191 . 0.927 no
C20 . O21 . 1.367(9) yes
C20 . C44 . 1.394(10) yes
O21 . P22 . 1.616(7) yes
P22 . O23 . 1.599(5) yes
P22 . C85 . 1.780(8) yes
P22 . S91 . 1.851(4) yes
O23 . C24 . 1.399(7) yes
C24 . C25 . 1.372(10) yes
C24 . C41 . 1.359(10) yes
C25 . C26 . 1.395(9) yes
C25 . C43 . 1.526(10) yes
C26 . C27 . 1.390(9) yes
C26 . H261 . 0.923 no
C27 . C28 . 1.519(8) yes
C27 . C40 . 1.368(9) yes
C28 . C29 . 1.533(7) yes
C28 . H281 . 0.961 no
C29 . C30 . 1.528(7) yes
C29 . H291 . 0.954 no
C29 . H292 . 0.952 no
C30 . C31 . 1.549(8) yes
C30 . H301 . 0.956 no
C30 . H302 . 0.960 no
C31 . C32 . 1.526(9) yes
C31 . H311 . 0.963 no
C31 . H312 . 0.967 no
C32 . C33 . 1.569(8) yes
C32 . H321 . 0.968 no
C32 . H322 . 0.976 no
C33 . C34 . 1.535(9) yes
C33 . H331 . 0.971 no
C33 . H332 . 0.970 no
C34 . C35 . 1.552(5) yes
C34 . H341 . 0.964 no
C34 . H342 . 0.966 no
C35 . C36 . 1.530(9) yes
C35 . H351 . 0.961 no
C35 . H352 . 0.962 no
C36 . C37 . 1.532(9) yes
C36 . H361 . 0.957 no
C36 . H362 . 0.963 no
C37 . C38 . 1.536(9) yes
C37 . H371 . 0.965 no
C37 . H372 . 0.962 no
C38 . C39 . 1.553(9) yes
C38 . H381 . 0.954 no
C38 . H382 . 0.960 no
C39 . H391 . 0.938 no
C39 . H392 . 0.936 no
C39 . H393 . 0.941 no
C40 . C41 . 1.399(9) yes
C40 . O42 . 1.399(8) yes
C41 . H411 . 0.919 no
C43 . C44 . 1.520(9) yes
C43 . C74 . 1.533(8) yes
C43 . H431 . 0.971 no
C44 . C45 . 1.410(10) yes
C45 . C46 . 1.382(9) yes
C45 . H451 . 0.925 no
C46 . C47 . 1.493(10) yes
C47 . C48 . 1.518(9) yes
C47 . C63 . 1.543(7) yes
C47 . H471 . 0.965 no
C48 . C49 . 1.389(9) yes
C49 . C50 . 1.361(9) yes
C49 . H491 . 0.917 no
C50 . C51 . 1.528(9) yes
C51 . C52 . 1.517(10) yes
C51 . H511 . 0.960 no
C52 . C53 . 1.513(12) yes
C52 . H521 . 0.954 no
C52 . H522 . 0.959 no
C53 . C54 . 1.508(8) yes
C53 . H531 . 0.946 no
C53 . H532 . 0.955 no
C54 . C55 . 1.549(8) yes
C54 . H541 . 0.967 no
C54 . H542 . 0.971 no
C55 . C56 . 1.546(9) yes
C55 . H551 . 0.963 no
C55 . H552 . 0.975 no
C56 . C57 . 1.540(9) yes
C56 . H561 . 0.967 no
C56 . H562 . 0.967 no
C57 . C58 . 1.548(9) yes
C57 . H571 . 0.971 no
C57 . H572 . 0.970 no
C58 . C59 . 1.552(9) yes
C58 . H581 . 0.978 no
C58 . H582 . 0.971 no
C59 . C60 . 1.537(9) yes
C59 . H591 . 0.966 no
C59 . H592 . 0.966 no
C60 . C61 . 1.535(9) yes
C60 . H601 . 0.966 no
C60 . H602 . 0.962 no
C61 . C62 . 1.548(9) yes
C61 . H611 . 0.957 no
C61 . H612 . 0.962 no
C62 . H621 . 0.979 no
C62 . H622 . 0.975 no
C62 . H623 . 0.968 no
C63 . C64 . 1.511(13) yes
C63 . H631 . 0.966 no
C63 . H632 . 0.963 no
C64 . C65 . 1.570(8) yes
C64 . H641 . 0.952 no
C64 . H642 . 0.967 no
C65 . C66 . 1.536(8) yes
C65 . H651 . 0.965 no
C65 . H652 . 0.972 no
C66 . C67 . 1.565(9) yes
C66 . H661 . 0.973 no
C66 . H662 . 0.970 no
C67 . C68 . 1.555(9) yes
C67 . H671 . 0.966 no
C67 . H672 . 0.972 no
C68 . C69 . 1.556(9) yes
C68 . H681 . 0.962 no
C68 . H682 . 0.965 no
C69 . C70 . 1.536(9) yes
C69 . H691 . 0.965 no
C69 . H692 . 0.961 no
C70 . C71 . 1.532(9) yes
C70 . H701 . 0.964 no
C70 . H702 . 0.966 no
C71 . C72 . 1.530(9) yes
C71 . H711 . 0.965 no
C71 . H712 . 0.964 no
C72 . C73 . 1.538(9) yes
C72 . H721 . 0.956 no
C72 . H722 . 0.963 no
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C73 . H733 . 0.950 no
C74 . C75 . 1.506(11) yes
C74 . H741 . 0.955 no
C74 . H742 . 0.961 no
C75 . C76 . 1.542(8) yes
C75 . H751 . 0.958 no
C75 . H752 . 0.970 no
C76 . C77 . 1.543(8) yes
C76 . H761 . 0.970 no
C76 . H762 . 0.968 no
C77 . C78 . 1.544(9) yes
C77 . H771 . 0.976 no
C77 . H772 . 0.968 no
C78 . C79 . 1.543(9) yes
C78 . H781 . 0.967 no
C78 . H782 . 0.967 no
C79 . C80 . 1.537(9) yes
C79 . H791 . 0.960 no
C79 . H792 . 0.963 no
C80 . C81 . 1.535(9) yes
C80 . H801 . 0.968 no
C80 . H802 . 0.958 no
C81 . C82 . 1.550(9) yes
C81 . H811 . 0.961 no
C81 . H812 . 0.962 no
C82 . C83 . 1.519(9) yes
C82 . H821 . 0.958 no
C82 . H822 . 0.970 no
C83 . C84 . 1.562(9) yes
C83 . H831 . 0.968 no
C83 . H832 . 0.956 no
C84 . H841 . 0.955 no
C84 . H842 . 0.954 no
C84 . H843 . 0.963 no
C85 . C86 . 1.334(13) yes
C85 . C90 . 1.418(13) yes
C86 . C87 . 1.421(11) yes
C86 . H861 . 0.920 no
C87 . C88 . 1.352(15) yes
C87 . H871 . 0.920 no
C88 . C89 . 1.339(15) yes
C88 . H881 . 0.927 no
C89 . C90 . 1.372(11) yes
C89 . H891 . 0.921 no
C90 . H901 . 0.930 no
C93 . C94 . 1.378(11) yes
C93 . C98 . 1.375(12) yes
C94 . C95 . 1.381(10) yes
C94 . H941 . 0.913 no
C95 . C96 . 1.376(13) yes
C95 . H951 . 0.919 no
C96 . C97 . 1.381(14) yes
C96 . H961 . 0.913 no
C97 . C98 . 1.399(12) yes
C97 . H971 . 0.920 no
C98 . H981 . 0.923 no
C100 . C101 . 1.360(12) yes
C100 . C105 . 1.356(13) yes
C101 . C102 . 1.409(11) yes
C101 . H1011 . 0.917 no
C102 . C103 . 1.340(15) yes
C102 . H1021 . 0.921 no
C103 . C104 . 1.394(15) yes
C103 . H1031 . 0.922 no
C104 . C105 . 1.401(13) yes
C104 . H1041 . 0.928 no
C105 . H1051 . 0.928 no
C106 . C107 . 1.419(14) yes
C106 . C111 . 1.356(14) yes
C107 . C108 . 1.392(12) yes
C107 . H1071 . 0.910 no
C108 . C109 . 1.372(18) yes
C108 . H1081 . 0.916 no
C109 . C110 . 1.28(2) yes
C109 . H1091 . 0.925 no
C110 . C111 . 1.439(17) yes
C110 . H1101 . 0.929 no
C111 . H1111 . 0.916 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . P1 . O42 . 107.1(3) yes
O2 . P1 . C106 . 108.5(3) yes
O42 . P1 . C106 . 108.7(4) yes
O2 . P1 . S112 . 107.3(2) yes
O42 . P1 . S112 . 108.0(2) yes
C106 . P1 . S112 . 116.8(4) yes
P1 . O2 . C3 . 127.1(4) yes
O2 . C3 . C4 . 120.7(6) yes
O2 . C3 . C8 . 115.5(6) yes
C4 . C3 . C8 . 123.7(7) yes
C3 . C4 . C5 . 117.7(6) yes
C3 . C4 . C28 . 119.9(6) yes
C5 . C4 . C28 . 122.3(6) yes
C4 . C5 . C6 . 121.9(6) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . C7 . 117.2(6) yes
C5 . C6 . C51 . 122.8(6) yes
C7 . C6 . C51 . 119.9(6) yes
C6 . C7 . C8 . 122.4(6) yes
C6 . C7 . O9 . 120.8(6) yes
C8 . C7 . O9 . 116.7(6) yes
C7 . C8 . C3 . 116.9(7) yes
C7 . C8 . H81 . 121.9 no
C3 . C8 . H81 . 121.2 no
C7 . O9 . P10 . 118.5(4) yes
O9 . P10 . O11 . 102.9(3) yes
O9 . P10 . O99 . 112.0(2) yes
O11 . P10 . O99 . 118.1(2) yes
O9 . P10 . C100 . 103.0(4) yes
O11 . P10 . C100 . 101.7(3) yes
O99 . P10 . C100 . 117.2(4) yes
P10 . O11 . C12 . 120.7(4) yes
O11 . C12 . C13 . 117.9(6) yes
O11 . C12 . C50 . 119.3(6) yes
C13 . C12 . C50 . 122.8(6) yes
C12 . C13 . C14 . 118.9(6) yes
C12 . C13 . H131 . 121.0 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . O15 . 117.6(6) yes
C13 . C14 . C48 . 121.6(6) yes
O15 . C14 . C48 . 120.7(6) yes
C14 . O15 . P16 . 121.9(4) yes
O15 . P16 . O17 . 104.9(3) yes
O15 . P16 . O92 . 114.4(3) yes
O17 . P16 . O92 . 114.7(3) yes
O15 . P16 . C93 . 101.1(3) yes
O17 . P16 . C93 . 101.4(3) yes
O92 . P16 . C93 . 118.4(3) yes
P16 . O17 . C18 . 121.5(4) yes
O17 . C18 . C19 . 118.5(6) yes
O17 . C18 . C46 . 119.8(6) yes
C19 . C18 . C46 . 121.5(6) yes
C18 . C19 . C20 . 120.2(7) yes
C18 . C19 . H191 . 118.9 no
C20 . C19 . H191 . 120.9 no
C19 . C20 . O21 . 118.5(7) yes
C19 . C20 . C44 . 120.9(7) yes
O21 . C20 . C44 . 120.3(6) yes
C20 . O21 . P22 . 119.5(5) yes
O21 . P22 . O23 . 103.8(3) yes
O21 . P22 . C85 . 103.6(4) yes
O23 . P22 . C85 . 101.0(3) yes
O21 . P22 . S91 . 114.6(2) yes
O23 . P22 . S91 . 114.9(2) yes
C85 . P22 . S91 . 117.1(4) yes
P22 . O23 . C24 . 122.4(4) yes
O23 . C24 . C25 . 120.0(7) yes
O23 . C24 . C41 . 118.3(7) yes
C25 . C24 . C41 . 121.6(6) yes
C24 . C25 . C26 . 117.7(7) yes
C24 . C25 . C43 . 119.7(6) yes
C26 . C25 . C43 . 122.6(7) yes
C25 . C26 . C27 . 123.0(7) yes
C25 . C26 . H261 . 119.2 no
C27 . C26 . H261 . 117.8 no
C26 . C27 . C28 . 124.3(6) yes
C26 . C27 . C40 . 116.4(6) yes
C28 . C27 . C40 . 119.3(6) yes
C4 . C28 . C27 . 110.5(5) yes
C4 . C28 . C29 . 112.5(5) yes
C27 . C28 . C29 . 113.8(5) yes
C4 . C28 . H281 . 106.6 no
C27 . C28 . H281 . 105.8 no
C29 . C28 . H281 . 107.2 no
C28 . C29 . C30 . 112.6(6) yes
C28 . C29 . H291 . 109.5 no
C30 . C29 . H291 . 109.2 no
C28 . C29 . H292 . 107.5 no
C30 . C29 . H292 . 108.5 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . C31 . 108.9(8) yes
C29 . C30 . H301 . 110.2 no
C31 . C30 . H301 . 111.4 no
C29 . C30 . H302 . 109.0 no
C31 . C30 . H302 . 108.8 no
H301 . C30 . H302 . 108.6 no
C30 . C31 . C32 . 109.0(4) yes
C30 . C31 . H311 . 110.7 no
C32 . C31 . H311 . 117.0 no
C30 . C31 . H312 . 109.0 no
C32 . C31 . H312 . 98.7 no
H311 . C31 . H312 . 111.6 no
C31 . C32 . C33 . 110.1(4) yes
C31 . C32 . H321 . 102.3 no
C33 . C32 . H321 . 104.2 no
C31 . C32 . H322 . 118.1 no
C33 . C32 . H322 . 110.5 no
H321 . C32 . H322 . 110.5 no
C32 . C33 . C34 . 110.3(5) yes
C32 . C33 . H331 . 112.4 no
C34 . C33 . H331 . 97.8 no
C32 . C33 . H332 . 112.7 no
C34 . C33 . H332 . 112.6 no
H331 . C33 . H332 . 110.2 no
C33 . C34 . C35 . 108.3(5) yes
C33 . C34 . H341 . 118.0 no
C35 . C34 . H341 . 115.8 no
C33 . C34 . H342 . 98.5 no
C35 . C34 . H342 . 104.2 no
H341 . C34 . H342 . 109.8 no
C34 . C35 . C36 . 109.1(5) yes
C34 . C35 . H351 . 113.3 no
C36 . C35 . H351 . 99.7 no
C34 . C35 . H352 . 112.9 no
C36 . C35 . H352 . 111.0 no
H351 . C35 . H352 . 110.2 no
C35 . C36 . C37 . 109.0(5) yes
C35 . C36 . H361 . 113.0 no
C37 . C36 . H361 . 88.5 no
C35 . C36 . H362 . 115.5 no
C37 . C36 . H362 . 117.7 no
H361 . C36 . H362 . 110.2 no
C36 . C37 . C38 . 109.0(5) yes
C36 . C37 . H371 . 127.7 no
C38 . C37 . H371 . 119.1 no
C36 . C37 . H372 . 92.4 no
C38 . C37 . H372 . 84.5 no
H371 . C37 . H372 . 110.7 no
C37 . C38 . C39 . 108.6(5) yes
C37 . C38 . H381 . 133.0 no
C39 . C38 . H381 . 102.7 no
C37 . C38 . H382 . 94.3 no
C39 . C38 . H382 . 106.5 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . H391 . 113.7 no
C38 . C39 . H392 . 107.6 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 107.2 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.2 no
C27 . C40 . C41 . 122.2(7) yes
C27 . C40 . O42 . 121.3(6) yes
C41 . C40 . O42 . 116.4(6) yes
C40 . C41 . C24 . 119.1(7) yes
C40 . C41 . H411 . 120.9 no
C24 . C41 . H411 . 120.0 no
C40 . O42 . P1 . 125.1(4) yes
C25 . C43 . C44 . 108.9(5) yes
C25 . C43 . C74 . 114.3(6) yes
C44 . C43 . C74 . 112.5(7) yes
C25 . C43 . H431 . 107.6 no
C44 . C43 . H431 . 105.7 no
C74 . C43 . H431 . 107.5 no
C43 . C44 . C20 . 119.9(7) yes
C43 . C44 . C45 . 122.7(6) yes
C20 . C44 . C45 . 117.3(6) yes
C44 . C45 . C46 . 122.7(7) yes
C44 . C45 . H451 . 118.4 no
C46 . C45 . H451 . 118.8 no
C18 . C46 . C45 . 117.2(7) yes
C18 . C46 . C47 . 119.7(6) yes
C45 . C46 . C47 . 123.1(6) yes
C46 . C47 . C48 . 110.3(5) yes
C46 . C47 . C63 . 113.7(6) yes
C48 . C47 . C63 . 113.6(6) yes
C46 . C47 . H471 . 106.8 no
C48 . C47 . H471 . 106.3 no
C63 . C47 . H471 . 105.6 no
C47 . C48 . C14 . 118.8(6) yes
C47 . C48 . C49 . 125.0(6) yes
C14 . C48 . C49 . 116.1(6) yes
C48 . C49 . C50 . 124.7(6) yes
C48 . C49 . H491 . 117.3 no
C50 . C49 . H491 . 118.0 no
C12 . C50 . C49 . 115.8(6) yes
C12 . C50 . C51 . 121.0(6) yes
C49 . C50 . C51 . 123.2(6) yes
C50 . C51 . C6 . 108.6(5) yes
C50 . C51 . C52 . 113.4(6) yes
C6 . C51 . C52 . 113.5(6) yes
C50 . C51 . H511 . 106.8 no
C6 . C51 . H511 . 107.3 no
C52 . C51 . H511 . 106.9 no
C51 . C52 . C53 . 113.2(8) yes
C51 . C52 . H521 . 107.3 no
C53 . C52 . H521 . 107.5 no
C51 . C52 . H522 . 109.8 no
C53 . C52 . H522 . 109.6 no
H521 . C52 . H522 . 109.3 no
C52 . C53 . C54 . 116.1(8) yes
C52 . C53 . H531 . 108.1 no
C54 . C53 . H531 . 107.9 no
C52 . C53 . H532 . 108.9 no
C54 . C53 . H532 . 106.8 no
H531 . C53 . H532 . 109.0 no
C53 . C54 . C55 . 110.4(9) yes
C53 . C54 . H541 . 109.4 no
C55 . C54 . H541 . 110.0 no
C53 . C54 . H542 . 108.2 no
C55 . C54 . H542 . 107.8 no
H541 . C54 . H542 . 110.9 no
C54 . C55 . C56 . 105.9(9) yes
C54 . C55 . H551 . 110.2 no
C56 . C55 . H551 . 109.2 no
C54 . C55 . H552 . 111.0 no
C56 . C55 . H552 . 111.2 no
H551 . C55 . H552 . 109.3 no
C55 . C56 . C57 . 113.0(11) yes
C55 . C56 . H561 . 108.6 no
C57 . C56 . H561 . 109.1 no
C55 . C56 . H562 . 107.6 no
C57 . C56 . H562 . 108.9 no
H561 . C56 . H562 . 109.5 no
C56 . C57 . C58 . 114.4(11) yes
C56 . C57 . H571 . 107.4 no
C58 . C57 . H571 . 106.2 no
C56 . C57 . H572 . 108.3 no
C58 . C57 . H572 . 111.0 no
H571 . C57 . H572 . 109.4 no
C57 . C58 . C59 . 112.8(12) yes
C57 . C58 . H581 . 109.1 no
C59 . C58 . H581 . 108.4 no
C57 . C58 . H582 . 108.0 no
C59 . C58 . H582 . 109.0 no
H581 . C58 . H582 . 109.6 no
C58 . C59 . C60 . 109.2(11) yes
C58 . C59 . H591 . 109.5 no
C60 . C59 . H591 . 109.4 no
C58 . C59 . H592 . 110.7 no
C60 . C59 . H592 . 108.4 no
H591 . C59 . H592 . 109.6 no
C59 . C60 . C61 . 109.9(12) yes
C59 . C60 . H601 . 108.6 no
C61 . C60 . H601 . 110.3 no
C59 . C60 . H602 . 110.4 no
C61 . C60 . H602 . 108.0 no
H601 . C60 . H602 . 109.7 no
C60 . C61 . C62 . 114.2(13) yes
C60 . C61 . H611 . 105.6 no
C62 . C61 . H611 . 107.7 no
C60 . C61 . H612 . 108.8 no
C62 . C61 . H612 . 110.6 no
H611 . C61 . H612 . 109.7 no
C61 . C62 . H621 . 108.5 no
C61 . C62 . H622 . 110.6 no
H621 . C62 . H622 . 109.8 no
C61 . C62 . H623 . 108.0 no
H621 . C62 . H623 . 109.7 no
H622 . C62 . H623 . 110.3 no
C47 . C63 . C64 . 112.3(7) yes
C47 . C63 . H631 . 109.1 no
C64 . C63 . H631 . 107.0 no
C47 . C63 . H632 . 109.1 no
C64 . C63 . H632 . 109.5 no
H631 . C63 . H632 . 109.8 no
C63 . C64 . C65 . 108.5(8) yes
C63 . C64 . H641 . 108.3 no
C65 . C64 . H641 . 110.8 no
C63 . C64 . H642 . 109.7 no
C65 . C64 . H642 . 109.8 no
H641 . C64 . H642 . 109.6 no
C64 . C65 . C66 . 110.3(4) yes
C64 . C65 . H651 . 108.4 no
C66 . C65 . H651 . 107.3 no
C64 . C65 . H652 . 109.9 no
C66 . C65 . H652 . 110.3 no
H651 . C65 . H652 . 110.6 no
C65 . C66 . C67 . 108.8(5) yes
C65 . C66 . H661 . 109.6 no
C67 . C66 . H661 . 107.9 no
C65 . C66 . H662 . 108.5 no
C67 . C66 . H662 . 112.3 no
H661 . C66 . H662 . 109.8 no
C66 . C67 . C68 . 110.0(5) yes
C66 . C67 . H671 . 110.6 no
C68 . C67 . H671 . 107.2 no
C66 . C67 . H672 . 110.6 no
C68 . C67 . H672 . 109.0 no
H671 . C67 . H672 . 109.4 no
C67 . C68 . C69 . 108.1(5) yes
C67 . C68 . H681 . 107.9 no
C69 . C68 . H681 . 111.7 no
C67 . C68 . H682 . 109.4 no
C69 . C68 . H682 . 110.1 no
H681 . C68 . H682 . 109.5 no
C68 . C69 . C70 . 109.6(5) yes
C68 . C69 . H691 . 110.0 no
C70 . C69 . H691 . 108.5 no
C68 . C69 . H692 . 111.9 no
C70 . C69 . H692 . 107.7 no
H691 . C69 . H692 . 109.1 no
C69 . C70 . C71 . 108.3(5) yes
C69 . C70 . H701 . 111.8 no
C71 . C70 . H701 . 110.6 no
C69 . C70 . H702 . 108.6 no
C71 . C70 . H702 . 107.4 no
H701 . C70 . H702 . 109.9 no
C70 . C71 . C72 . 109.0(5) yes
C70 . C71 . H711 . 110.3 no
C72 . C71 . H711 . 124.8 no
C70 . C71 . H712 . 111.0 no
C72 . C71 . H712 . 89.3 no
H711 . C71 . H712 . 110.3 no
C71 . C72 . C73 . 108.8(5) yes
C71 . C72 . H721 . 129.9 no
C73 . C72 . H721 . 120.6 no
C71 . C72 . H722 . 97.2 no
C73 . C72 . H722 . 66.6 no
H721 . C72 . H722 . 108.9 no
C72 . C73 . H731 . 110.9 no
C72 . C73 . H732 . 105.1 no
H731 . C73 . H732 . 109.5 no
C72 . C73 . H733 . 112.3 no
H731 . C73 . H733 . 109.5 no
H732 . C73 . H733 . 109.5 no
C43 . C74 . C75 . 110.2(7) yes
C43 . C74 . H741 . 109.3 no
C75 . C74 . H741 . 111.1 no
C43 . C74 . H742 . 107.4 no
C75 . C74 . H742 . 110.0 no
H741 . C74 . H742 . 108.8 no
C74 . C75 . C76 . 111.8(8) yes
C74 . C75 . H751 . 108.1 no
C76 . C75 . H751 . 109.1 no
C74 . C75 . H752 . 110.2 no
C76 . C75 . H752 . 108.9 no
H751 . C75 . H752 . 108.6 no
C75 . C76 . C77 . 110.6(9) yes
C75 . C76 . H761 . 107.8 no
C77 . C76 . H761 . 108.8 no
C75 . C76 . H762 . 110.5 no
C77 . C76 . H762 . 109.5 no
H761 . C76 . H762 . 109.5 no
C76 . C77 . C78 . 107.3(10) yes
C76 . C77 . H771 . 109.6 no
C78 . C77 . H771 . 110.7 no
C76 . C77 . H772 . 110.8 no
C78 . C77 . H772 . 110.0 no
H771 . C77 . H772 . 108.5 no
C77 . C78 . C79 . 117.2(11) yes
C77 . C78 . H781 . 108.3 no
C79 . C78 . H781 . 109.6 no
C77 . C78 . H782 . 107.4 no
C79 . C78 . H782 . 104.1 no
H781 . C78 . H782 . 110.2 no
C78 . C79 . C80 . 111.2(10) yes
C78 . C79 . H791 . 105.9 no
C80 . C79 . H791 . 106.3 no
C78 . C79 . H792 . 111.6 no
C80 . C79 . H792 . 110.8 no
H791 . C79 . H792 . 110.8 no
C79 . C80 . C81 . 115.1(11) yes
C79 . C80 . H801 . 110.9 no
C81 . C80 . H801 . 108.2 no
C79 . C80 . H802 . 106.4 no
C81 . C80 . H802 . 105.9 no
H801 . C80 . H802 . 110.0 no
C80 . C81 . C82 . 124.2(13) yes
C80 . C81 . H811 . 103.9 no
C82 . C81 . H811 . 104.9 no
C80 . C81 . H812 . 107.0 no
C82 . C81 . H812 . 106.0 no
H811 . C81 . H812 . 110.6 no
C81 . C82 . C83 . 103.7(12) yes
C81 . C82 . H821 . 108.5 no
C83 . C82 . H821 . 107.4 no
C81 . C82 . H822 . 113.9 no
C83 . C82 . H822 . 113.6 no
H821 . C82 . H822 . 109.4 no
C82 . C83 . C84 . 105.5(13) yes
C82 . C83 . H831 . 113.9 no
C84 . C83 . H831 . 110.0 no
C82 . C83 . H832 . 105.9 no
C84 . C83 . H832 . 112.9 no
H831 . C83 . H832 . 108.6 no
C83 . C84 . H841 . 108.1 no
C83 . C84 . H842 . 112.0 no
H841 . C84 . H842 . 109.7 no
C83 . C84 . H843 . 108.8 no
H841 . C84 . H843 . 109.2 no
H842 . C84 . H843 . 109.0 no
P22 . C85 . C86 . 121.3(7) yes
P22 . C85 . C90 . 119.4(7) yes
C86 . C85 . C90 . 119.2(8) yes
C85 . C86 . C87 . 120.9(10) yes
C85 . C86 . H861 . 119.6 no
C87 . C86 . H861 . 119.4 no
C86 . C87 . C88 . 117.4(10) yes
C86 . C87 . H871 . 120.5 no
C88 . C87 . H871 . 122.1 no
C87 . C88 . C89 . 123.5(9) yes
C87 . C88 . H881 . 118.4 no
C89 . C88 . H881 . 118.1 no
C88 . C89 . C90 . 119.3(10) yes
C88 . C89 . H891 . 121.2 no
C90 . C89 . H891 . 119.5 no
C85 . C90 . C89 . 119.6(10) yes
C85 . C90 . H901 . 120.1 no
C89 . C90 . H901 . 120.2 no
P16 . C93 . C94 . 119.3(6) yes
P16 . C93 . C98 . 121.0(7) yes
C94 . C93 . C98 . 119.7(7) yes
C93 . C94 . C95 . 121.8(9) yes
C93 . C94 . H941 . 119.3 no
C95 . C94 . H941 . 118.9 no
C94 . C95 . C96 . 118.2(9) yes
C94 . C95 . H951 . 121.9 no
C96 . C95 . H951 . 119.9 no
C95 . C96 . C97 . 121.1(8) yes
C95 . C96 . H961 . 119.2 no
C97 . C96 . H961 . 119.6 no
C96 . C97 . C98 . 119.6(10) yes
C96 . C97 . H971 . 119.4 no
C98 . C97 . H971 . 120.9 no
C97 . C98 . C93 . 119.3(9) yes
C97 . C98 . H981 . 119.7 no
C93 . C98 . H981 . 120.9 no
P10 . C100 . C101 . 121.9(7) yes
P10 . C100 . C105 . 117.9(7) yes
C101 . C100 . C105 . 120.1(8) yes
C100 . C101 . C102 . 121.1(10) yes
C100 . C101 . H1011 . 119.1 no
C102 . C101 . H1011 . 119.8 no
C101 . C102 . C103 . 118.7(10) yes
C101 . C102 . H1021 . 119.6 no
C103 . C102 . H1021 . 121.6 no
C102 . C103 . C104 . 121.0(9) yes
C102 . C103 . H1031 . 119.2 no
C104 . C103 . H1031 . 119.8 no
C103 . C104 . C105 . 119.2(10) yes
C103 . C104 . H1041 . 119.4 no
C105 . C104 . H1041 . 121.3 no
C104 . C105 . C100 . 119.8(10) yes
C104 . C105 . H1051 . 119.3 no
C100 . C105 . H1051 . 120.9 no
P1 . C106 . C107 . 122.4(7) yes
P1 . C106 . C111 . 119.2(10) yes
C107 . C106 . C111 . 118.3(10) yes
C106 . C107 . C108 . 118.5(11) yes
C106 . C107 . H1071 . 120.2 no
C108 . C107 . H1071 . 121.3 no
C107 . C108 . C109 . 118.5(13) yes
C107 . C108 . H1081 . 120.0 no
C109 . C108 . H1081 . 121.5 no
C108 . C109 . C110 . 126.4(13) yes
C108 . C109 . H1091 . 117.7 no
C110 . C109 . H1091 . 116.0 no
C109 . C110 . C111 . 115.8(14) yes
C109 . C110 . H1101 . 121.1 no
C111 . C110 . H1101 . 123.0 no
C110 . C111 . C106 . 122.5(14) yes
C110 . C111 . H1111 . 118.8 no
C106 . C111 . H1111 . 118.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C33 . H332 . C60 1_455 178.9(5) 0.97047(6) 2.60(2) 3.569(16) yes
C37 . H372 . C33 . 138.5(6) 0.96193(10) 2.530(14) 3.312(16) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 07/04/11 at 16:27:06
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 8,X'S) H ( 81,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 291,X'S) H ( 292,X'S)
RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S)
RIDE C ( 31,X'S) H ( 311,X'S) H ( 312,X'S)
RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S)
RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S)
RIDE C ( 34,X'S) H ( 341,X'S) H ( 342,X'S)
RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S)
RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S)
RIDE C ( 37,X'S) H ( 371,X'S) H ( 372,X'S)
RIDE C ( 38,X'S) H ( 381,X'S) H ( 382,X'S)
RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S) H ( 393,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 43,X'S) H ( 431,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 47,X'S) H ( 471,X'S)
RIDE C ( 49,X'S) H ( 491,X'S)
RIDE C ( 51,X'S) H ( 511,X'S)
RIDE C ( 52,X'S) H ( 521,X'S) H ( 522,X'S)
RIDE C ( 53,X'S) H ( 531,X'S) H ( 532,X'S)
RIDE C ( 54,X'S) H ( 541,X'S) H ( 542,X'S)
RIDE C ( 55,X'S) H ( 551,X'S) H ( 552,X'S)
RIDE C ( 56,X'S) H ( 561,X'S) H ( 562,X'S)
RIDE C ( 57,X'S) H ( 571,X'S) H ( 572,X'S)
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S)
RIDE C ( 59,X'S) H ( 591,X'S) H ( 592,X'S)
RIDE C ( 60,X'S) H ( 601,X'S) H ( 602,X'S)
RIDE C ( 61,X'S) H ( 611,X'S) H ( 612,X'S)
RIDE C ( 62,X'S) H ( 621,X'S) H ( 622,X'S) H ( 623,X'S)
RIDE C ( 63,X'S) H ( 631,X'S) H ( 632,X'S)
RIDE C ( 64,X'S) H ( 641,X'S) H ( 642,X'S)
RIDE C ( 65,X'S) H ( 651,X'S) H ( 652,X'S)
RIDE C ( 66,X'S) H ( 661,X'S) H ( 662,X'S)
RIDE C ( 67,X'S) H ( 671,X'S) H ( 672,X'S)
RIDE C ( 68,X'S) H ( 681,X'S) H ( 682,X'S)
RIDE C ( 69,X'S) H ( 691,X'S) H ( 692,X'S)
RIDE C ( 70,X'S) H ( 701,X'S) H ( 702,X'S)
RIDE C ( 71,X'S) H ( 711,X'S) H ( 712,X'S)
RIDE C ( 72,X'S) H ( 721,X'S) H ( 722,X'S)
RIDE C ( 73,X'S) H ( 731,X'S) H ( 732,X'S) H ( 733,X'S)
RIDE C ( 74,X'S) H ( 741,X'S) H ( 742,X'S)
RIDE C ( 75,X'S) H ( 751,X'S) H ( 752,X'S)
RIDE C ( 76,X'S) H ( 761,X'S) H ( 762,X'S)
RIDE C ( 77,X'S) H ( 771,X'S) H ( 772,X'S)
RIDE C ( 78,X'S) H ( 781,X'S) H ( 782,X'S)
RIDE C ( 79,X'S) H ( 791,X'S) H ( 792,X'S)
RIDE C ( 80,X'S) H ( 801,X'S) H ( 802,X'S)
RIDE C ( 81,X'S) H ( 811,X'S) H ( 812,X'S)
RIDE C ( 82,X'S) H ( 821,X'S) H ( 822,X'S)
RIDE C ( 83,X'S) H ( 831,X'S) H ( 832,X'S)
RIDE C ( 84,X'S) H ( 841,X'S) H ( 842,X'S) H ( 843,X'S)
RIDE C ( 86,X'S) H ( 861,X'S)
RIDE C ( 87,X'S) H ( 871,X'S)
RIDE C ( 88,X'S) H ( 881,X'S)
RIDE C ( 89,X'S) H ( 891,X'S)
RIDE C ( 90,X'S) H ( 901,X'S)
RIDE C ( 94,X'S) H ( 941,X'S)
RIDE C ( 95,X'S) H ( 951,X'S)
RIDE C ( 96,X'S) H ( 961,X'S)
RIDE C ( 97,X'S) H ( 971,X'S)
RIDE C ( 98,X'S) H ( 981,X'S)
RIDE C ( 101,X'S) H (1011,X'S)
RIDE C ( 102,X'S) H (1021,X'S)
RIDE C ( 103,X'S) H (1031,X'S)
RIDE C ( 104,X'S) H (1041,X'S)
RIDE C ( 105,X'S) H (1051,X'S)
RIDE C ( 107,X'S) H (1071,X'S)
RIDE C ( 108,X'S) H (1081,X'S)
RIDE C ( 109,X'S) H (1091,X'S)
RIDE C ( 110,X'S) H (1101,X'S)
RIDE C ( 111,X'S) H (1111,X'S)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 07/04/11 at 16:27:06
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
DISTANCE 1.550000 , 0.010000 = C(74) TO C(43)
DISTANCE 1.550000 , 0.010000 = C(47) TO C(63)
DISTANCE 1.550000 , 0.010000 = C(28) TO C(29)
DISTANCE 1.550000 , 0.010000 = C(64) TO C(65)
DISTANCE 1.550000 , 0.010000 = C(65) TO C(66)
DISTANCE 1.550000 , 0.010000 = C(66) TO C(67)
DISTANCE 1.550000 , 0.010000 = C(67) TO C(68)
DISTANCE 1.550000 , 0.010000 = C(68) TO C(69)
DISTANCE 1.550000 , 0.010000 = C(69) TO C(70)
DISTANCE 1.550000 , 0.010000 = C(70) TO C(71)
DISTANCE 1.550000 , 0.010000 = C(71) TO C(72)
DISTANCE 1.550000 , 0.010000 = C(72) TO C(73)
DISTANCE 1.550000 , 0.010000 = C(75) TO C(76)
DISTANCE 1.550000 , 0.010000 = C(76) TO C(77)
DISTANCE 1.550000 , 0.010000 = C(77) TO C(78)
DISTANCE 1.550000 , 0.010000 = C(78) TO C(79)
DISTANCE 1.550000 , 0.010000 = C(79) TO C(80)
DISTANCE 1.550000 , 0.010000 = C(80) TO C(81)
DISTANCE 1.550000 , 0.010000 = C(81) TO C(82)
DISTANCE 1.550000 , 0.010000 = C(82) TO C(83)
DISTANCE 1.550000 , 0.010000 = C(83) TO C(84)
DISTANCE 1.550000 , 0.010000 = C(29) TO C(30)
DISTANCE 1.550000 , 0.010000 = C(30) TO C(31)
DISTANCE 1.550000 , 0.010000 = C(31) TO C(32)
DISTANCE 1.550000 , 0.010000 = C(32) TO C(33)
DISTANCE 1.550000 , 0.010000 = C(33) TO C(34)
DISTANCE 1.550000 , 0.005000 = C(34) TO C(35)
DISTANCE 1.550000 , 0.010000 = C(35) TO C(36)
DISTANCE 1.550000 , 0.010000 = C(36) TO C(37)
DISTANCE 1.550000 , 0.010000 = C(37) TO C(38)
DISTANCE 1.550000 , 0.010000 = C(38) TO C(39)
DISTANCE 1.550000 , 0.010000 = C(53) TO C(54)
DISTANCE 1.550000 , 0.010000 = C(54) TO C(55)
DISTANCE 1.550000 , 0.010000 = C(55) TO C(56)
DISTANCE 1.550000 , 0.010000 = C(56) TO C(57)
DISTANCE 1.550000 , 0.010000 = C(57) TO C(58)
DISTANCE 1.550000 , 0.010000 = C(58) TO C(59)
DISTANCE 1.550000 , 0.010000 = C(59) TO C(60)
DISTANCE 1.550000 , 0.010000 = C(60) TO C(61)
DISTANCE 1.550000 , 0.010000 = C(61) TO C(62)
ANGLE 109.000000 , 0.500000 = C(30) TO C(31) TO C(32)
ANGLE 109.000000 , 0.500000 = C(31) TO C(32) TO C(33)
ANGLE 109.000000 , 0.500000 = C(32) TO C(33) TO C(34)
ANGLE 109.000000 , 0.500000 = C(33) TO C(34) TO C(35)
ANGLE 109.000000 , 0.500000 = C(34) TO C(35) TO C(36)
ANGLE 109.000000 , 0.500000 = C(35) TO C(36) TO C(37)
ANGLE 109.000000 , 0.500000 = C(36) TO C(37) TO C(38)
ANGLE 109.000000 , 0.500000 = C(37) TO C(38) TO C(39)
ANGLE 109.000000 , 0.500000 = C(64) TO C(65) TO C(66)
ANGLE 109.000000 , 0.500000 = C(65) TO C(66) TO C(67)
ANGLE 109.000000 , 0.500000 = C(66) TO C(67) TO C(68)
ANGLE 109.000000 , 0.500000 = C(67) TO C(68) TO C(69)
ANGLE 109.000000 , 0.500000 = C(68) TO C(69) TO C(70)
ANGLE 109.000000 , 0.500000 = C(69) TO C(70) TO C(71)
ANGLE 109.000000 , 0.500000 = C(70) TO C(71) TO C(72)
ANGLE 109.000000 , 0.500000 = C(71) TO C(72) TO C(73)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00100 = C(3) TO C(4)
VIBR .0, 0.00100 = C(3) TO C(8)
VIBR .0, 0.00200 = C(8) TO C(4)
VIBR .0, 0.00100 = C(4) TO C(5)
VIBR .0, 0.00100 = C(4) TO C(28)
VIBR .0, 0.00200 = C(5) TO C(3)
VIBR .0, 0.00200 = C(28) TO C(3)
VIBR .0, 0.00200 = C(28) TO C(5)
VIBR .0, 0.00100 = C(5) TO C(6)
VIBR .0, 0.00200 = C(6) TO C(4)
VIBR .0, 0.00100 = C(6) TO C(7)
VIBR .0, 0.00100 = C(6) TO C(51)
VIBR .0, 0.00200 = C(7) TO C(5)
VIBR .0, 0.00200 = C(51) TO C(5)
VIBR .0, 0.00200 = C(51) TO C(7)
VIBR .0, 0.00100 = C(7) TO C(8)
VIBR .0, 0.00200 = C(8) TO C(6)
VIBR .0, 0.00200 = C(3) TO C(7)
VIBR .0, 0.00100 = C(12) TO C(13)
VIBR .0, 0.00100 = C(12) TO C(50)
VIBR .0, 0.00200 = C(50) TO C(13)
VIBR .0, 0.00100 = C(13) TO C(14)
VIBR .0, 0.00200 = C(14) TO C(12)
VIBR .0, 0.00100 = C(14) TO C(48)
VIBR .0, 0.00200 = C(48) TO C(13)
VIBR .0, 0.00100 = C(18) TO C(19)
VIBR .0, 0.00100 = C(18) TO C(46)
VIBR .0, 0.00200 = C(46) TO C(19)
VIBR .0, 0.00100 = C(19) TO C(20)
VIBR .0, 0.00200 = C(20) TO C(18)
VIBR .0, 0.00100 = C(20) TO C(44)
VIBR .0, 0.00200 = C(44) TO C(19)
VIBR .0, 0.00100 = C(24) TO C(25)
VIBR .0, 0.00100 = C(24) TO C(41)
VIBR .0, 0.00200 = C(41) TO C(25)
VIBR .0, 0.00100 = C(25) TO C(26)
VIBR .0, 0.00100 = C(25) TO C(43)
VIBR .0, 0.00200 = C(26) TO C(24)
VIBR .0, 0.00200 = C(43) TO C(24)
VIBR .0, 0.00200 = C(43) TO C(26)
VIBR .0, 0.00100 = C(26) TO C(27)
VIBR .0, 0.00200 = C(27) TO C(25)
VIBR .0, 0.00100 = C(27) TO C(28)
VIBR .0, 0.00100 = C(27) TO C(40)
VIBR .0, 0.00200 = C(28) TO C(26)
VIBR .0, 0.00200 = C(40) TO C(26)
VIBR .0, 0.00200 = C(40) TO C(28)
VIBR .0, 0.00100 = C(28) TO C(29)
VIBR .0, 0.00200 = C(4) TO C(27)
VIBR .0, 0.00200 = C(29) TO C(27)
VIBR .0, 0.00200 = C(29) TO C(4)
VIBR .0, 0.00100 = C(29) TO C(30)
VIBR .0, 0.00200 = C(30) TO C(28)
VIBR .0, 0.00100 = C(30) TO C(31)
VIBR .0, 0.00200 = C(31) TO C(29)
VIBR .0, 0.00100 = C(31) TO C(32)
VIBR .0, 0.00200 = C(32) TO C(30)
VIBR .0, 0.00100 = C(32) TO C(33)
VIBR .0, 0.00200 = C(33) TO C(31)
VIBR .0, 0.00100 = C(33) TO C(34)
VIBR .0, 0.00200 = C(34) TO C(32)
VIBR .0, 0.00100 = C(34) TO C(35)
VIBR .0, 0.00200 = C(35) TO C(33)
VIBR .0, 0.00100 = C(35) TO C(36)
VIBR .0, 0.00200 = C(36) TO C(34)
VIBR .0, 0.00100 = C(36) TO C(37)
VIBR .0, 0.00200 = C(37) TO C(35)
VIBR .0, 0.00100 = C(37) TO C(38)
VIBR .0, 0.00200 = C(38) TO C(36)
VIBR .0, 0.00100 = C(38) TO C(39)
VIBR .0, 0.00200 = C(39) TO C(37)
VIBR .0, 0.00100 = C(40) TO C(41)
VIBR .0, 0.00200 = C(41) TO C(27)
VIBR .0, 0.00200 = C(24) TO C(40)
VIBR .0, 0.00100 = C(43) TO C(44)
VIBR .0, 0.00100 = C(43) TO C(74)
VIBR .0, 0.00200 = C(44) TO C(25)
VIBR .0, 0.00200 = C(74) TO C(25)
VIBR .0, 0.00200 = C(74) TO C(44)
VIBR .0, 0.00100 = C(44) TO C(45)
VIBR .0, 0.00200 = C(20) TO C(43)
VIBR .0, 0.00200 = C(45) TO C(43)
VIBR .0, 0.00200 = C(45) TO C(20)
VIBR .0, 0.00100 = C(45) TO C(46)
VIBR .0, 0.00200 = C(46) TO C(44)
VIBR .0, 0.00100 = C(46) TO C(47)
VIBR .0, 0.00200 = C(18) TO C(45)
VIBR .0, 0.00200 = C(47) TO C(45)
VIBR .0, 0.00200 = C(47) TO C(18)
VIBR .0, 0.00100 = C(47) TO C(48)
VIBR .0, 0.00100 = C(47) TO C(63)
VIBR .0, 0.00200 = C(48) TO C(46)
VIBR .0, 0.00200 = C(63) TO C(46)
VIBR .0, 0.00200 = C(63) TO C(48)
VIBR .0, 0.00100 = C(48) TO C(49)
VIBR .0, 0.00200 = C(14) TO C(47)
VIBR .0, 0.00200 = C(49) TO C(47)
VIBR .0, 0.00200 = C(49) TO C(14)
VIBR .0, 0.00100 = C(49) TO C(50)
VIBR .0, 0.00200 = C(50) TO C(48)
VIBR .0, 0.00100 = C(50) TO C(51)
VIBR .0, 0.00200 = C(49) TO C(12)
VIBR .0, 0.00200 = C(51) TO C(12)
VIBR .0, 0.00200 = C(51) TO C(49)
VIBR .0, 0.00100 = C(51) TO C(52)
VIBR .0, 0.00200 = C(50) TO C(6)
VIBR .0, 0.00200 = C(52) TO C(6)
VIBR .0, 0.00200 = C(52) TO C(50)
VIBR .0, 0.00100 = C(52) TO C(53)
VIBR .0, 0.00200 = C(53) TO C(51)
VIBR .0, 0.00100 = C(53) TO C(54)
VIBR .0, 0.00200 = C(54) TO C(52)
VIBR .0, 0.00100 = C(54) TO C(55)
VIBR .0, 0.00200 = C(55) TO C(53)
VIBR .0, 0.00100 = C(55) TO C(56)
VIBR .0, 0.00200 = C(56) TO C(54)
VIBR .0, 0.00100 = C(56) TO C(57)
VIBR .0, 0.00200 = C(57) TO C(55)
VIBR .0, 0.00100 = C(57) TO C(58)
VIBR .0, 0.00200 = C(58) TO C(56)
VIBR .0, 0.00100 = C(58) TO C(59)
VIBR .0, 0.00200 = C(59) TO C(57)
VIBR .0, 0.00100 = C(59) TO C(60)
VIBR .0, 0.00200 = C(60) TO C(58)
VIBR .0, 0.00100 = C(60) TO C(61)
VIBR .0, 0.00200 = C(61) TO C(59)
VIBR .0, 0.00100 = C(61) TO C(62)
VIBR .0, 0.00200 = C(62) TO C(60)
VIBR .0, 0.00100 = C(63) TO C(64)
VIBR .0, 0.00200 = C(64) TO C(47)
VIBR .0, 0.00100 = C(64) TO C(65)
VIBR .0, 0.00200 = C(65) TO C(63)
VIBR .0, 0.00100 = C(65) TO C(66)
VIBR .0, 0.00200 = C(66) TO C(64)
VIBR .0, 0.00100 = C(66) TO C(67)
VIBR .0, 0.00200 = C(67) TO C(65)
VIBR .0, 0.00100 = C(67) TO C(68)
VIBR .0, 0.00200 = C(68) TO C(66)
VIBR .0, 0.00100 = C(68) TO C(69)
VIBR .0, 0.00200 = C(69) TO C(67)
VIBR .0, 0.00100 = C(69) TO C(70)
VIBR .0, 0.00200 = C(70) TO C(68)
VIBR .0, 0.00100 = C(70) TO C(71)
VIBR .0, 0.00200 = C(71) TO C(69)
VIBR .0, 0.00100 = C(71) TO C(72)
VIBR .0, 0.00200 = C(72) TO C(70)
VIBR .0, 0.00100 = C(72) TO C(73)
VIBR .0, 0.00200 = C(73) TO C(71)
VIBR .0, 0.00100 = C(74) TO C(75)
VIBR .0, 0.00200 = C(75) TO C(43)
VIBR .0, 0.00100 = C(75) TO C(76)
VIBR .0, 0.00200 = C(76) TO C(74)
VIBR .0, 0.00100 = C(76) TO C(77)
VIBR .0, 0.00200 = C(77) TO C(75)
VIBR .0, 0.00100 = C(77) TO C(78)
VIBR .0, 0.00200 = C(78) TO C(76)
VIBR .0, 0.00100 = C(78) TO C(79)
VIBR .0, 0.00200 = C(79) TO C(77)
VIBR .0, 0.00100 = C(79) TO C(80)
VIBR .0, 0.00200 = C(80) TO C(78)
VIBR .0, 0.00100 = C(80) TO C(81)
VIBR .0, 0.00200 = C(81) TO C(79)
VIBR .0, 0.00100 = C(81) TO C(82)
VIBR .0, 0.00200 = C(82) TO C(80)
VIBR .0, 0.00100 = C(82) TO C(83)
VIBR .0, 0.00200 = C(83) TO C(81)
VIBR .0, 0.00100 = C(83) TO C(84)
VIBR .0, 0.00200 = C(84) TO C(82)
VIBR .0, 0.00100 = C(85) TO C(86)
VIBR .0, 0.00100 = C(85) TO C(90)
VIBR .0, 0.00200 = C(90) TO C(86)
VIBR .0, 0.00100 = C(86) TO C(87)
VIBR .0, 0.00200 = C(87) TO C(85)
VIBR .0, 0.00100 = C(87) TO C(88)
VIBR .0, 0.00200 = C(88) TO C(86)
VIBR .0, 0.00100 = C(88) TO C(89)
VIBR .0, 0.00200 = C(89) TO C(87)
VIBR .0, 0.00100 = C(89) TO C(90)
VIBR .0, 0.00200 = C(90) TO C(88)
VIBR .0, 0.00200 = C(85) TO C(89)
VIBR .0, 0.00100 = C(93) TO C(94)
VIBR .0, 0.00100 = C(93) TO C(98)
VIBR .0, 0.00200 = C(98) TO C(94)
VIBR .0, 0.00100 = C(94) TO C(95)
VIBR .0, 0.00200 = C(95) TO C(93)
VIBR .0, 0.00100 = C(95) TO C(96)
VIBR .0, 0.00200 = C(96) TO C(94)
VIBR .0, 0.00100 = C(96) TO C(97)
VIBR .0, 0.00200 = C(97) TO C(95)
VIBR .0, 0.00100 = C(97) TO C(98)
VIBR .0, 0.00200 = C(98) TO C(96)
VIBR .0, 0.00200 = C(97) TO C(93)
VIBR .0, 0.00100 = C(100) TO C(101)
VIBR .0, 0.00100 = C(100) TO C(105)
VIBR .0, 0.00200 = C(105) TO C(101)
VIBR .0, 0.00100 = C(101) TO C(102)
VIBR .0, 0.00200 = C(102) TO C(100)
VIBR .0, 0.00100 = C(102) TO C(103)
VIBR .0, 0.00200 = C(103) TO C(101)
VIBR .0, 0.00100 = C(103) TO C(104)
VIBR .0, 0.00200 = C(104) TO C(102)
VIBR .0, 0.00100 = C(104) TO C(105)
VIBR .0, 0.00200 = C(105) TO C(103)
VIBR .0, 0.00200 = C(100) TO C(104)
VIBR .0, 0.00100 = C(106) TO C(107)
VIBR .0, 0.00100 = C(106) TO C(111)
VIBR .0, 0.00200 = C(111) TO C(107)
VIBR .0, 0.00100 = C(107) TO C(108)
VIBR .0, 0.00200 = C(108) TO C(106)
VIBR .0, 0.00100 = C(108) TO C(109)
VIBR .0, 0.00200 = C(109) TO C(107)
VIBR .0, 0.00100 = C(109) TO C(110)
VIBR .0, 0.00200 = C(110) TO C(108)
VIBR .0, 0.00100 = C(110) TO C(111)
VIBR .0, 0.00200 = C(111) TO C(109)
VIBR .0, 0.00200 = C(110) TO C(106)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.01000 = C(3) TO C(4)
U(IJ) .0, 0.01000 = C(3) TO C(8)
U(IJ) .0, 0.01000 = C(4) TO C(5)
U(IJ) .0, 0.01000 = C(4) TO C(28)
U(IJ) .0, 0.01000 = C(5) TO C(6)
U(IJ) .0, 0.01000 = C(6) TO C(7)
U(IJ) .0, 0.01000 = C(6) TO C(51)
U(IJ) .0, 0.01000 = C(7) TO C(8)
U(IJ) .0, 0.01000 = C(12) TO C(13)
U(IJ) .0, 0.01000 = C(12) TO C(50)
U(IJ) .0, 0.01000 = C(13) TO C(14)
U(IJ) .0, 0.01000 = C(14) TO C(48)
U(IJ) .0, 0.01000 = C(18) TO C(19)
U(IJ) .0, 0.01000 = C(18) TO C(46)
U(IJ) .0, 0.01000 = C(19) TO C(20)
U(IJ) .0, 0.01000 = C(20) TO C(44)
U(IJ) .0, 0.01000 = C(24) TO C(25)
U(IJ) .0, 0.01000 = C(24) TO C(41)
U(IJ) .0, 0.01000 = C(25) TO C(26)
U(IJ) .0, 0.01000 = C(25) TO C(43)
U(IJ) .0, 0.01000 = C(26) TO C(27)
U(IJ) .0, 0.01000 = C(27) TO C(28)
U(IJ) .0, 0.01000 = C(27) TO C(40)
U(IJ) .0, 0.01000 = C(28) TO C(29)
U(IJ) .0, 0.01000 = C(29) TO C(30)
U(IJ) .0, 0.01000 = C(30) TO C(31)
U(IJ) .0, 0.01000 = C(31) TO C(32)
U(IJ) .0, 0.01000 = C(32) TO C(33)
U(IJ) .0, 0.01000 = C(33) TO C(34)
U(IJ) .0, 0.01000 = C(34) TO C(35)
U(IJ) .0, 0.01000 = C(35) TO C(36)
U(IJ) .0, 0.01000 = C(36) TO C(37)
U(IJ) .0, 0.01000 = C(37) TO C(38)
U(IJ) .0, 0.02000 = C(38) TO C(39)
U(IJ) .0, 0.01000 = C(40) TO C(41)
U(IJ) .0, 0.01000 = C(43) TO C(44)
U(IJ) .0, 0.01000 = C(43) TO C(74)
U(IJ) .0, 0.01000 = C(44) TO C(45)
U(IJ) .0, 0.01000 = C(45) TO C(46)
U(IJ) .0, 0.01000 = C(46) TO C(47)
U(IJ) .0, 0.01000 = C(47) TO C(48)
U(IJ) .0, 0.01000 = C(47) TO C(63)
U(IJ) .0, 0.01000 = C(48) TO C(49)
U(IJ) .0, 0.01000 = C(49) TO C(50)
U(IJ) .0, 0.01000 = C(50) TO C(51)
U(IJ) .0, 0.01000 = C(51) TO C(52)
U(IJ) .0, 0.01000 = C(52) TO C(53)
U(IJ) .0, 0.01000 = C(53) TO C(54)
U(IJ) .0, 0.01000 = C(54) TO C(55)
U(IJ) .0, 0.01000 = C(55) TO C(56)
U(IJ) .0, 0.01000 = C(56) TO C(57)
U(IJ) .0, 0.01000 = C(57) TO C(58)
U(IJ) .0, 0.01000 = C(58) TO C(59)
U(IJ) .0, 0.01000 = C(59) TO C(60)
U(IJ) .0, 0.01000 = C(60) TO C(61)
U(IJ) .0, 0.02000 = C(61) TO C(62)
U(IJ) .0, 0.01000 = C(63) TO C(64)
U(IJ) .0, 0.01000 = C(64) TO C(65)
U(IJ) .0, 0.01000 = C(65) TO C(66)
U(IJ) .0, 0.01000 = C(66) TO C(67)
U(IJ) .0, 0.01000 = C(67) TO C(68)
U(IJ) .0, 0.01000 = C(68) TO C(69)
U(IJ) .0, 0.01000 = C(69) TO C(70)
U(IJ) .0, 0.01000 = C(70) TO C(71)
U(IJ) .0, 0.01000 = C(71) TO C(72)
U(IJ) .0, 0.02000 = C(72) TO C(73)
U(IJ) .0, 0.01000 = C(74) TO C(75)
U(IJ) .0, 0.01000 = C(75) TO C(76)
U(IJ) .0, 0.01000 = C(76) TO C(77)
U(IJ) .0, 0.01000 = C(77) TO C(78)
U(IJ) .0, 0.01000 = C(78) TO C(79)
U(IJ) .0, 0.01000 = C(79) TO C(80)
U(IJ) .0, 0.01000 = C(80) TO C(81)
U(IJ) .0, 0.01000 = C(81) TO C(82)
U(IJ) .0, 0.01000 = C(82) TO C(83)
U(IJ) .0, 0.02000 = C(83) TO C(84)
U(IJ) .0, 0.01000 = C(85) TO C(86)
U(IJ) .0, 0.01000 = C(85) TO C(90)
U(IJ) .0, 0.01000 = C(86) TO C(87)
U(IJ) .0, 0.01000 = C(87) TO C(88)
U(IJ) .0, 0.01000 = C(88) TO C(89)
U(IJ) .0, 0.01000 = C(89) TO C(90)
U(IJ) .0, 0.01000 = C(93) TO C(94)
U(IJ) .0, 0.01000 = C(93) TO C(98)
U(IJ) .0, 0.01000 = C(94) TO C(95)
U(IJ) .0, 0.01000 = C(95) TO C(96)
U(IJ) .0, 0.01000 = C(96) TO C(97)
U(IJ) .0, 0.01000 = C(97) TO C(98)
U(IJ) .0, 0.01000 = C(100) TO C(101)
U(IJ) .0, 0.01000 = C(100) TO C(105)
U(IJ) .0, 0.01000 = C(101) TO C(102)
U(IJ) .0, 0.01000 = C(102) TO C(103)
U(IJ) .0, 0.01000 = C(103) TO C(104)
U(IJ) .0, 0.01000 = C(104) TO C(105)
U(IJ) .0, 0.01000 = C(106) TO C(107)
U(IJ) .0, 0.01000 = C(106) TO C(111)
U(IJ) .0, 0.01000 = C(107) TO C(108)
U(IJ) .0, 0.01000 = C(108) TO C(109)
U(IJ) .0, 0.01000 = C(109) TO C(110)
U(IJ) .0, 0.01000 = C(110) TO C(111)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE)
LIMIT 0.01000000 U[ISO]
LIMIT 0.01000000 X
LIMIT 0.01000000 Y
LIMIT 0.01000000 Z
LIMIT 0.01000000 U[11]
LIMIT 0.01000000 U[22]
LIMIT 0.01000000 U[33]
LIMIT 0.01000000 U[12]
LIMIT 0.01000000 U[13]
LIMIT 0.01000000 U[23]
LIMIT 0.01000000 OCC
REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE)
DISTANCE 3.00000 , 0.020000 = C(70) TO C(73)
DISTANCE 3.300000 , 0.020000 = C(33) TO C(37)
DISTANCE 3.70000 , 0.020000 = C(34) TO C(71,-2,1,0,1)
DISTANCE 3.70000 , 0.020000 = C(66) TO C(84,-2,1,1,1)
DISTANCE 3.80000 , 0.020000 = C(32) TO C(61,-1,1,2,1)
END
;

# Attachment 'CCDC 783437.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 783437'
#TrackingRef 'CCDC 783437.cif'

_audit_creation_date             11-04-07
_audit_creation_method           CRYSTALS_ver_14.11

_oxford_structure_analysis_title 'jv10pseuo in P -1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   11.9557(4)
_cell_length_b                   15.3805(4)
_cell_length_c                   22.8398(6)
_cell_angle_alpha                95.810(2)
_cell_angle_beta                 95.876(2)
_cell_angle_gamma                90.902(2)
_cell_volume                     4154.9(2)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C85 H118 Cl2 O10 P2
# Dc = 1.15 Fooo = 1628.00 Mu = 14.92 M = 1432.72
# Found Formula = C87 H123 Cl3 O11 P2
# Dc = 1.21 FOOO = 1628.00 Mu = 18.16 M = 1513.23

_chemical_formula_sum            'C87 H123 Cl3 O11 P2'
_chemical_formula_moiety         'C85 H118 O10 P2, C H4 O, C H Cl3'
_chemical_compound_source        ?
_chemical_formula_weight         1513.23

_cell_measurement_reflns_used    37338
_cell_measurement_theta_min      3.6500
_cell_measurement_theta_max      62.1696
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.273
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_max          0.584

_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1628
_exptl_absorpt_coefficient_mu    1.816

# Sheldrick geometric approximatio 0.53 0.61
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            60303
_reflns_number_total             13020
_diffrn_reflns_av_R_equivalents  0.050
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 13020
# Theoretical number of reflections is about 26336

_diffrn_reflns_theta_min         3.653
_diffrn_reflns_theta_max         62.257
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        62.257
_diffrn_measured_fraction_theta_full 0.988

_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      0.13

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.67
_refine_diff_density_max         2.55

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         13020
_refine_ls_number_restraints     0
_refine_ls_number_parameters     928
_oxford_refine_ls_R_factor_ref   0.0993
_refine_ls_wR_factor_ref         0.1992
_refine_ls_goodness_of_fit_ref   1.0423
_refine_ls_shift/su_max          0.0047086
_refine_ls_shift/su_mean         0.0001607

# The values computed from all data
_oxford_reflns_number_all        13020
_refine_ls_R_factor_all          0.0993
_refine_ls_wR_factor_all         0.1992

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                11340
_refine_ls_R_factor_gt           0.0923
_refine_ls_wR_factor_gt          0.1900

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.164E+04 0.256E+04 0.130E+04 323.
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Oxford Diffraction, (2002). CrysAlis RED.

Oxford Diffraction, (2006). Gemini User Manual.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
P1 P 0.03480(8) 0.45077(6) 0.63489(4) 0.0258 1.0000 Uani . . . . . .
O2 O 0.1606(2) 0.47159(17) 0.66331(12) 0.0270 1.0000 Uani . . . . . .
C3 C 0.2365(3) 0.4022(3) 0.66651(17) 0.0245 1.0000 Uani . . . . . .
C4 C 0.3111(3) 0.3931(3) 0.62404(18) 0.0266 1.0000 Uani . . . . . .
C5 C 0.3890(3) 0.3284(2) 0.62708(17) 0.0243 1.0000 Uani . . . . . .
O6 O 0.4692(2) 0.32311(17) 0.58627(12) 0.0264 1.0000 Uani . . . . . .
P7 P 0.45654(9) 0.25863(7) 0.52663(4) 0.0271 1.0000 Uani . . . . . .
O8 O 0.5010(2) 0.16804(17) 0.54567(12) 0.0270 1.0000 Uani . . . . . .
C9 C 0.4320(3) 0.1086(3) 0.57044(18) 0.0273 1.0000 Uani . . . . . .
C10 C 0.4222(3) 0.1189(2) 0.63061(17) 0.0240 1.0000 Uani . . . . . .
C11 C 0.3565(3) 0.0549(2) 0.65178(17) 0.0250 1.0000 Uani . . . . . .
C12 C 0.3049(3) -0.0156(3) 0.61600(18) 0.0264 1.0000 Uani . . . . . .
C13 C 0.3157(4) -0.0217(3) 0.55531(18) 0.0309 1.0000 Uani . . . . . .
C14 C 0.3807(3) 0.0408(3) 0.53271(18) 0.0280 1.0000 Uani . . . . . .
O15 O 0.2691(3) -0.0859(2) 0.51512(13) 0.0400 1.0000 Uani . . . . . .
C16 C 0.2384(3) -0.0863(3) 0.64178(18) 0.0277 1.0000 Uani . . . . . .
C17 C 0.1152(3) -0.0629(2) 0.64099(18) 0.0267 1.0000 Uani . . . . . .
C18 C 0.0370(4) -0.0907(2) 0.59147(18) 0.0275 1.0000 Uani . . . . . .
O19 O 0.0767(2) -0.14485(19) 0.54800(13) 0.0343 1.0000 Uani . . . . . .
C20 C -0.0721(4) -0.0630(3) 0.58892(18) 0.0292 1.0000 Uani . . . . . .
C21 C -0.1077(3) -0.0094(3) 0.63571(18) 0.0287 1.0000 Uani . . . . . .
O22 O -0.2199(2) 0.01461(18) 0.63142(13) 0.0313 1.0000 Uani . . . . . .
C23 C -0.2401(3) 0.1009(3) 0.61823(18) 0.0288 1.0000 Uani . . . . . .
O24 O -0.2448(2) 0.16099(18) 0.66939(12) 0.0289 1.0000 Uani . . . . . .
C25 C -0.1459(3) 0.2069(3) 0.69176(17) 0.0267 1.0000 Uani . . . . . .
C26 C -0.1346(3) 0.2924(3) 0.67924(17) 0.0250 1.0000 Uani . . . . . .
C27 C -0.0388(3) 0.3403(2) 0.70229(17) 0.0241 1.0000 Uani . . . . . .
O28 O -0.0307(2) 0.42760(17) 0.68894(12) 0.0268 1.0000 Uani . . . . . .
C29 C 0.0479(3) 0.3065(3) 0.73849(17) 0.0248 1.0000 Uani . . . . . .
C30 C 0.0322(3) 0.2194(3) 0.75002(17) 0.0249 1.0000 Uani . . . . . .
C31 C -0.0628(3) 0.1687(3) 0.72788(17) 0.0250 1.0000 Uani . . . . . .
C32 C -0.0774(4) 0.0731(3) 0.73839(18) 0.0295 1.0000 Uani . . . . . .
C33 C -0.0352(3) 0.0159(2) 0.68688(18) 0.0255 1.0000 Uani . . . . . .
C34 C 0.0749(3) -0.0101(2) 0.68710(17) 0.0253 1.0000 Uani . . . . . .
C35 C -0.0261(4) 0.0510(3) 0.79920(19) 0.0333 1.0000 Uani . . . . . .
C36 C -0.0631(5) -0.0402(3) 0.8120(2) 0.0506 1.0000 Uani . . . . . .
C37 C 0.0229(6) -0.0906(4) 0.8451(3) 0.0720 1.0000 Uani . . . . . .
C38 C 0.0632(6) -0.0496(4) 0.9072(3) 0.0737 1.0000 Uani . . . . . .
C39 C 0.1677(6) -0.0898(4) 0.9301(3) 0.0654 1.0000 Uani . . . . . .
C40 C 0.2244(5) -0.0503(4) 0.9876(3) 0.0591 1.0000 Uani . . . . . .
C41 C 0.3386(5) -0.0880(4) 1.0051(3) 0.0601 1.0000 Uani . . . . . .
C42 C 0.4003(5) -0.0486(4) 1.0609(3) 0.0556 1.0000 Uani . . . . . .
C43 C 0.5142(5) -0.0848(4) 1.0774(3) 0.0521 1.0000 Uani . . . . . .
C44 C 0.5757(5) -0.0455(4) 1.1350(3) 0.0568 1.0000 Uani . . . . . .
C45 C 0.6876(5) -0.0871(4) 1.1514(3) 0.0584 1.0000 Uani . . . . . .
C46 C 0.1550(3) 0.3601(2) 0.75957(17) 0.0248 1.0000 Uani . . . . . .
C47 C 0.2373(3) 0.3487(2) 0.71217(17) 0.0230 1.0000 Uani . . . . . .
C48 C 0.3159(3) 0.2828(2) 0.71188(17) 0.0243 1.0000 Uani . . . . . .
C49 C 0.3938(3) 0.2710(2) 0.67076(17) 0.0249 1.0000 Uani . . . . . .
C50 C 0.4762(3) 0.1971(2) 0.67039(17) 0.0236 1.0000 Uani . . . . . .
C51 C 0.5228(3) 0.1745(3) 0.73190(18) 0.0270 1.0000 Uani . . . . . .
C52 C 0.5975(3) 0.2463(3) 0.76671(18) 0.0284 1.0000 Uani . . . . . .
C53 C 0.6612(4) 0.2158(3) 0.82155(19) 0.0339 1.0000 Uani . . . . . .
C54 C 0.7633(4) 0.2724(3) 0.84771(19) 0.0336 1.0000 Uani . . . . . .
C55 C 0.8245(4) 0.2371(3) 0.90189(19) 0.0346 1.0000 Uani . . . . . .
C56 C 0.9423(4) 0.2759(3) 0.9202(2) 0.0396 1.0000 Uani . . . . . .
C57 C 1.0033(4) 0.2382(3) 0.9729(2) 0.0401 1.0000 Uani . . . . . .
C58 C 1.1240(4) 0.2699(4) 0.9883(2) 0.0523 1.0000 Uani . . . . . .
C59 C 1.1847(5) 0.2342(4) 1.0415(3) 0.0603 1.0000 Uani . . . . . .
C60 C 1.3084(6) 0.2610(5) 1.0541(3) 0.0814 1.0000 Uani . . . . . .
C61 C 1.3661(8) 0.2241(6) 1.1083(4) 0.1191 1.0000 Uani . . . . . .
C62 C 0.2086(3) 0.3412(3) 0.82067(17) 0.0271 1.0000 Uani . . . . . .
C63 C 0.3149(3) 0.3954(3) 0.84295(18) 0.0298 1.0000 Uani . . . . . .
C64 C 0.3811(4) 0.3652(3) 0.89683(19) 0.0367 1.0000 Uani . . . . . .
C65 C 0.4926(4) 0.4151(3) 0.91419(19) 0.0338 1.0000 Uani . . . . . .
C66 C 0.5623(4) 0.3837(3) 0.9670(2) 0.0383 1.0000 Uani . . . . . .
C67 C 0.6743(4) 0.4331(3) 0.98383(19) 0.0372 1.0000 Uani . . . . . .
C68 C 0.7435(4) 0.4044(3) 1.0371(2) 0.0353 1.0000 Uani . . . . . .
C69 C 0.8560(4) 0.4531(3) 1.0530(2) 0.0397 1.0000 Uani . . . . . .
C70 C 0.9246(4) 0.4244(3) 1.1071(2) 0.0396 1.0000 Uani . . . . . .
C71 C 1.0389(4) 0.4700(4) 1.1218(3) 0.0603 1.0000 Uani . . . . . .
C72 C 1.1061(5) 0.4424(5) 1.1744(3) 0.0744 1.0000 Uani . . . . . .
C73 C 0.2925(3) -0.1068(3) 0.70216(19) 0.0305 1.0000 Uani . . . . . .
C74 C 0.2435(4) -0.1878(3) 0.7242(2) 0.0360 1.0000 Uani . . . . . .
C75 C 0.3012(4) -0.2056(3) 0.7843(2) 0.0411 1.0000 Uani . . . . . .
C76 C 0.2594(4) -0.2897(3) 0.8066(2) 0.0438 1.0000 Uani . . . . . .
C77 C 0.2998(4) -0.3726(3) 0.7736(2) 0.0445 1.0000 Uani . . . . . .
C78 C 0.4251(4) -0.3892(3) 0.7886(2) 0.0481 1.0000 Uani . . . . . .
C79 C 0.4711(4) -0.4574(3) 0.7461(2) 0.0487 1.0000 Uani . . . . . .
C80 C 0.5947(5) -0.4757(4) 0.7596(3) 0.0544 1.0000 Uani . . . . . .
C81 C 0.6450(5) -0.5251(4) 0.7071(3) 0.0542 1.0000 Uani . . . . . .
C82 C 0.6648(6) -0.4663(6) 0.6595(3) 0.0810 1.0000 Uani . . . . . .
C83 C 0.6774(7) -0.5126(5) 0.6037(4) 0.0860 1.0000 Uani . . . . . .
O84 O 0.3445(3) 0.2558(2) 0.49542(13) 0.0372 1.0000 Uani . . . . . .
C85 C 0.5715(4) 0.2958(3) 0.49105(19) 0.0323 1.0000 Uani . . . . . .
C86 C 0.6825(4) 0.2899(3) 0.5159(2) 0.0418 1.0000 Uani . . . . . .
C87 C 0.7711(4) 0.3211(3) 0.4889(3) 0.0483 1.0000 Uani . . . . . .
C88 C 0.7487(6) 0.3556(4) 0.4365(3) 0.0655 1.0000 Uani . . . . . .
C89 C 0.6432(6) 0.3617(5) 0.4115(3) 0.0720 1.0000 Uani . . . . . .
C90 C 0.5518(5) 0.3322(4) 0.4389(2) 0.0561 1.0000 Uani . . . . . .
O91 O 0.0246(2) 0.38319(18) 0.58453(12) 0.0311 1.0000 Uani . . . . . .
C92 C -0.0158(3) 0.5544(3) 0.6203(2) 0.0317 1.0000 Uani . . . . . .
C93 C -0.0729(4) 0.5620(3) 0.5643(2) 0.0372 1.0000 Uani . . . . . .
C94 C -0.1204(4) 0.6403(3) 0.5519(2) 0.0430 1.0000 Uani . . . . . .
C95 C -0.1110(4) 0.7104(3) 0.5947(3) 0.0474 1.0000 Uani . . . . . .
C96 C -0.0526(4) 0.7044(3) 0.6493(3) 0.0501 1.0000 Uani . . . . . .
C97 C -0.0042(4) 0.6263(3) 0.6626(2) 0.0402 1.0000 Uani . . . . . .
Cl98 Cl 0.61852(15) -0.06237(11) 0.75471(9) 0.0767 1.0000 Uani . . . . . .
Cl100 Cl 0.55609(14) -0.11429(12) 0.62744(8) 0.0752 1.0000 Uani . . . . . .
Cl102 Cl 0.6623(3) -0.23459(15) 0.70530(14) 0.1346 1.0000 Uani . . . . . .
O104 O 0.0378(3) 0.2071(2) 0.54823(16) 0.0561 1.0000 Uani . . . . . .
C105 C 0.1181(4) 0.1673(3) 0.5848(2) 0.0398 1.0000 Uani . . . . . .
H41 H 0.3098 0.4301 0.5951 0.0262 1.0000 Uiso R . . . . .
H111 H 0.3472 0.0602 0.6919 0.0253 1.0000 Uiso R . . . . .
H141 H 0.3880 0.0375 0.4930 0.0284 1.0000 Uiso R . . . . .
H161 H 0.2432 -0.1397 0.6158 0.0282 1.0000 Uiso R . . . . .
H201 H -0.1223 -0.0792 0.5555 0.0308 1.0000 Uiso R . . . . .
H232 H -0.3124 0.1014 0.5956 0.0307 1.0000 Uiso R . . . . .
H231 H -0.1807 0.1193 0.5958 0.0305 1.0000 Uiso R . . . . .
H261 H -0.1888 0.3186 0.6561 0.0274 1.0000 Uiso R . . . . .
H301 H 0.0888 0.1950 0.7730 0.0250 1.0000 Uiso R . . . . .
H321 H -0.1583 0.0608 0.7376 0.0272 1.0000 Uiso R . . . . .
H341 H 0.1257 0.0091 0.7198 0.0268 1.0000 Uiso R . . . . .
H352 H -0.0492 0.0928 0.8296 0.0339 1.0000 Uiso R . . . . .
H351 H 0.0561 0.0536 0.8010 0.0341 1.0000 Uiso R . . . . .
H361 H -0.1250 -0.0320 0.8374 0.0548 1.0000 Uiso R . . . . .
H362 H -0.0913 -0.0753 0.7751 0.0539 1.0000 Uiso R . . . . .
H371 H -0.0128 -0.1481 0.8489 0.0768 1.0000 Uiso R . . . . .
H372 H 0.0867 -0.0990 0.8209 0.0771 1.0000 Uiso R . . . . .
H382 H 0.0044 -0.0507 0.9335 0.0774 1.0000 Uiso R . . . . .
H381 H 0.0801 0.0114 0.9041 0.0779 1.0000 Uiso R . . . . .
H392 H 0.1497 -0.1514 0.9333 0.0736 1.0000 Uiso R . . . . .
H391 H 0.2203 -0.0862 0.9007 0.0739 1.0000 Uiso R . . . . .
H401 H 0.1759 -0.0589 1.0185 0.0649 1.0000 Uiso R . . . . .
H402 H 0.2345 0.0123 0.9853 0.0650 1.0000 Uiso R . . . . .
H412 H 0.3282 -0.1501 1.0070 0.0647 1.0000 Uiso R . . . . .
H411 H 0.3854 -0.0786 0.9738 0.0652 1.0000 Uiso R . . . . .
H421 H 0.3518 -0.0576 1.0923 0.0621 1.0000 Uiso R . . . . .
H422 H 0.4101 0.0137 1.0576 0.0621 1.0000 Uiso R . . . . .
H432 H 0.5021 -0.1474 1.0790 0.0569 1.0000 Uiso R . . . . .
H431 H 0.5602 -0.0766 1.0458 0.0567 1.0000 Uiso R . . . . .
H441 H 0.5281 -0.0532 1.1662 0.0620 1.0000 Uiso R . . . . .
H442 H 0.5890 0.0170 1.1326 0.0619 1.0000 Uiso R . . . . .
H453 H 0.7234 -0.0582 1.1885 0.0803 1.0000 Uiso R . . . . .
H452 H 0.6726 -0.1480 1.1555 0.0800 1.0000 Uiso R . . . . .
H451 H 0.7348 -0.0821 1.1203 0.0797 1.0000 Uiso R . . . . .
H461 H 0.1356 0.4204 0.7631 0.0250 1.0000 Uiso R . . . . .
H481 H 0.3154 0.2442 0.7407 0.0244 1.0000 Uiso R . . . . .
H501 H 0.5406 0.2173 0.6521 0.0231 1.0000 Uiso R . . . . .
H511 H 0.4623 0.1602 0.7545 0.0271 1.0000 Uiso R . . . . .
H512 H 0.5671 0.1232 0.7272 0.0266 1.0000 Uiso R . . . . .
H522 H 0.5520 0.2947 0.7784 0.0301 1.0000 Uiso R . . . . .
H521 H 0.6514 0.2666 0.7415 0.0296 1.0000 Uiso R . . . . .
H532 H 0.6110 0.2161 0.8522 0.0349 1.0000 Uiso R . . . . .
H531 H 0.6859 0.1573 0.8113 0.0349 1.0000 Uiso R . . . . .
H541 H 0.7394 0.3309 0.8584 0.0337 1.0000 Uiso R . . . . .
H542 H 0.8155 0.2767 0.8186 0.0341 1.0000 Uiso R . . . . .
H551 H 0.7802 0.2474 0.9355 0.0372 1.0000 Uiso R . . . . .
H552 H 0.8315 0.1751 0.8934 0.0367 1.0000 Uiso R . . . . .
H562 H 0.9365 0.3384 0.9302 0.0409 1.0000 Uiso R . . . . .
H561 H 0.9860 0.2664 0.8872 0.0411 1.0000 Uiso R . . . . .
H572 H 0.9642 0.2527 1.0069 0.0452 1.0000 Uiso R . . . . .
H571 H 1.0030 0.1759 0.9634 0.0451 1.0000 Uiso R . . . . .
H581 H 1.1228 0.3324 0.9963 0.0569 1.0000 Uiso R . . . . .
H582 H 1.1656 0.2562 0.9546 0.0570 1.0000 Uiso R . . . . .
H592 H 1.1467 0.2542 1.0758 0.0649 1.0000 Uiso R . . . . .
H591 H 1.1793 0.1699 1.0354 0.0650 1.0000 Uiso R . . . . .
H601 H 1.3132 0.3248 1.0635 0.0959 1.0000 Uiso R . . . . .
H602 H 1.3475 0.2420 1.0198 0.0958 1.0000 Uiso R . . . . .
H612 H 1.4459 0.2303 1.1091 0.1688 1.0000 Uiso R . . . . .
H611 H 1.3434 0.2520 1.1445 0.1690 1.0000 Uiso R . . . . .
H613 H 1.3461 0.1628 1.1047 0.1689 1.0000 Uiso R . . . . .
H621 H 0.1535 0.3526 0.8492 0.0278 1.0000 Uiso R . . . . .
H622 H 0.2300 0.2787 0.8197 0.0280 1.0000 Uiso R . . . . .
H632 H 0.2948 0.4548 0.8537 0.0303 1.0000 Uiso R . . . . .
H631 H 0.3637 0.3940 0.8114 0.0298 1.0000 Uiso R . . . . .
H641 H 0.3361 0.3703 0.9302 0.0365 1.0000 Uiso R . . . . .
H642 H 0.3987 0.3035 0.8882 0.0356 1.0000 Uiso R . . . . .
H652 H 0.4786 0.4769 0.9240 0.0366 1.0000 Uiso R . . . . .
H651 H 0.5379 0.4078 0.8814 0.0369 1.0000 Uiso R . . . . .
H661 H 0.5196 0.3889 1.0013 0.0400 1.0000 Uiso R . . . . .
H662 H 0.5772 0.3229 0.9572 0.0400 1.0000 Uiso R . . . . .
H672 H 0.6571 0.4944 0.9922 0.0399 1.0000 Uiso R . . . . .
H671 H 0.7183 0.4280 0.9505 0.0401 1.0000 Uiso R . . . . .
H682 H 0.7008 0.4135 1.0711 0.0380 1.0000 Uiso R . . . . .
H681 H 0.7559 0.3420 1.0293 0.0382 1.0000 Uiso R . . . . .
H691 H 0.8418 0.5147 1.0608 0.0418 1.0000 Uiso R . . . . .
H692 H 0.8988 0.4452 1.0200 0.0421 1.0000 Uiso R . . . . .
H701 H 0.8813 0.4350 1.1409 0.0437 1.0000 Uiso R . . . . .
H702 H 0.9378 0.3630 1.1003 0.0441 1.0000 Uiso R . . . . .
H712 H 1.0276 0.5331 1.1291 0.0663 1.0000 Uiso R . . . . .
H711 H 1.0818 0.4576 1.0882 0.0659 1.0000 Uiso R . . . . .
H723 H 1.1781 0.4724 1.1807 0.1022 1.0000 Uiso R . . . . .
H722 H 1.0666 0.4551 1.2086 0.1021 1.0000 Uiso R . . . . .
H721 H 1.1185 0.3803 1.1693 0.1020 1.0000 Uiso R . . . . .
H731 H 0.2831 -0.0572 0.7312 0.0317 1.0000 Uiso R . . . . .
H732 H 0.3721 -0.1138 0.7006 0.0317 1.0000 Uiso R . . . . .
H742 H 0.1646 -0.1801 0.7273 0.0384 1.0000 Uiso R . . . . .
H741 H 0.2515 -0.2377 0.6954 0.0377 1.0000 Uiso R . . . . .
H752 H 0.2881 -0.1571 0.8130 0.0452 1.0000 Uiso R . . . . .
H751 H 0.3825 -0.2089 0.7820 0.0447 1.0000 Uiso R . . . . .
H761 H 0.2864 -0.2894 0.8483 0.0501 1.0000 Uiso R . . . . .
H762 H 0.1776 -0.2906 0.8014 0.0500 1.0000 Uiso R . . . . .
H771 H 0.2577 -0.4237 0.7835 0.0487 1.0000 Uiso R . . . . .
H772 H 0.2842 -0.3682 0.7315 0.0493 1.0000 Uiso R . . . . .
H782 H 0.4393 -0.4059 0.8288 0.0544 1.0000 Uiso R . . . . .
H781 H 0.4677 -0.3353 0.7876 0.0541 1.0000 Uiso R . . . . .
H792 H 0.4317 -0.5121 0.7466 0.0517 1.0000 Uiso R . . . . .
H791 H 0.4596 -0.4405 0.7063 0.0520 1.0000 Uiso R . . . . .
H801 H 0.6055 -0.5080 0.7939 0.0600 1.0000 Uiso R . . . . .
H802 H 0.6341 -0.4194 0.7685 0.0602 1.0000 Uiso R . . . . .
H812 H 0.7162 -0.5498 0.7213 0.0622 1.0000 Uiso R . . . . .
H811 H 0.5939 -0.5727 0.6902 0.0622 1.0000 Uiso R . . . . .
H821 H 0.7308 -0.4281 0.6708 0.0887 1.0000 Uiso R . . . . .
H822 H 0.6008 -0.4297 0.6552 0.0888 1.0000 Uiso R . . . . .
H832 H 0.6841 -0.4728 0.5734 0.1204 1.0000 Uiso R . . . . .
H831 H 0.7438 -0.5477 0.6070 0.1198 1.0000 Uiso R . . . . .
H833 H 0.6132 -0.5519 0.5915 0.1200 1.0000 Uiso R . . . . .
H861 H 0.6978 0.2641 0.5513 0.0449 1.0000 Uiso R . . . . .
H871 H 0.8451 0.3159 0.5062 0.0540 1.0000 Uiso R . . . . .
H881 H 0.8078 0.3758 0.4175 0.0721 1.0000 Uiso R . . . . .
H891 H 0.6302 0.3864 0.3761 0.0816 1.0000 Uiso R . . . . .
H901 H 0.4772 0.3368 0.4218 0.0618 1.0000 Uiso R . . . . .
H931 H -0.0789 0.5147 0.5357 0.0380 1.0000 Uiso R . . . . .
H941 H -0.1591 0.6448 0.5146 0.0457 1.0000 Uiso R . . . . .
H951 H -0.1429 0.7626 0.5865 0.0507 1.0000 Uiso R . . . . .
H961 H -0.0450 0.7527 0.6772 0.0549 1.0000 Uiso R . . . . .
H971 H 0.0321 0.6217 0.6996 0.0427 1.0000 Uiso R . . . . .
H1052 H 0.1082 0.1047 0.5759 0.0550 1.0000 Uiso R . . . . .
H1051 H 0.1113 0.1850 0.6256 0.0550 1.0000 Uiso R . . . . .
H1041 H 0.0409 0.2579 0.5633 0.0765 1.0000 Uiso R . . . . .
H1053 H 0.1913 0.1853 0.5762 0.0556 1.0000 Uiso R . . . . .
H191 H 0.0272 -0.1580 0.5213 0.0463 1.0000 Uiso R . . . . .
H151 H 0.2112 -0.1046 0.5260 0.0536 1.0000 Uiso R . . . . .
C1 C 0.6559(6) -0.1277(5) 0.6904(4) 0.0974 1.0000 Uani . . . . . .
H11 H 0.7326 -0.1074 0.6825 0.0603 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0246(5) 0.0230(5) 0.0299(5) 0.0035(4) 0.0021(4) 0.0036(4)
O2 0.0256(14) 0.0206(13) 0.0352(15) 0.0041(11) 0.0034(11) 0.0032(11)
C3 0.0202(19) 0.023(2) 0.030(2) 0.0031(16) 0.0008(15) 0.0044(15)
C4 0.030(2) 0.022(2) 0.029(2) 0.0062(16) 0.0018(16) -0.0005(16)
C5 0.0218(19) 0.0225(19) 0.029(2) 0.0020(16) 0.0025(15) 0.0000(15)
O6 0.0243(14) 0.0274(14) 0.0295(14) 0.0073(11) 0.0074(11) 0.0031(11)
P7 0.0270(5) 0.0271(5) 0.0288(5) 0.0072(4) 0.0055(4) 0.0035(4)
O8 0.0242(14) 0.0262(14) 0.0318(15) 0.0048(11) 0.0065(11) 0.0030(11)
C9 0.026(2) 0.024(2) 0.034(2) 0.0091(17) 0.0074(17) 0.0041(16)
C10 0.0234(19) 0.0174(19) 0.032(2) 0.0048(15) 0.0020(16) 0.0058(15)
C11 0.025(2) 0.024(2) 0.026(2) 0.0055(16) 0.0032(15) 0.0043(16)
C12 0.024(2) 0.023(2) 0.033(2) 0.0046(16) 0.0039(16) 0.0028(16)
C13 0.034(2) 0.027(2) 0.032(2) 0.0032(17) 0.0046(18) 0.0036(17)
C14 0.031(2) 0.027(2) 0.027(2) 0.0024(16) 0.0067(17) 0.0014(17)
O15 0.0450(19) 0.0383(17) 0.0355(17) -0.0040(13) 0.0083(14) -0.0130(14)
C16 0.026(2) 0.023(2) 0.034(2) 0.0027(16) 0.0047(17) -0.0004(16)
C17 0.030(2) 0.0198(19) 0.031(2) 0.0078(16) 0.0020(17) 0.0007(16)
C18 0.035(2) 0.0189(19) 0.029(2) 0.0046(16) 0.0037(17) -0.0003(16)
O19 0.0342(16) 0.0318(16) 0.0344(16) -0.0050(12) -0.0004(13) 0.0009(13)
C20 0.032(2) 0.023(2) 0.031(2) 0.0013(16) -0.0012(17) -0.0007(17)
C21 0.027(2) 0.024(2) 0.036(2) 0.0069(17) 0.0031(17) -0.0002(16)
O22 0.0252(14) 0.0255(15) 0.0426(17) 0.0029(12) 0.0014(12) -0.0011(11)
C23 0.022(2) 0.028(2) 0.035(2) 0.0024(17) -0.0002(16) 0.0034(16)
O24 0.0206(14) 0.0296(15) 0.0358(15) -0.0003(12) 0.0034(11) -0.0008(11)
C25 0.022(2) 0.031(2) 0.027(2) -0.0016(16) 0.0072(16) 0.0003(16)
C26 0.0222(19) 0.026(2) 0.027(2) 0.0029(16) 0.0010(15) 0.0048(16)
C27 0.025(2) 0.0211(19) 0.027(2) 0.0030(15) 0.0030(15) 0.0044(15)
O28 0.0227(14) 0.0227(14) 0.0354(15) 0.0021(11) 0.0049(11) 0.0038(11)
C29 0.024(2) 0.025(2) 0.026(2) 0.0019(15) 0.0065(15) 0.0029(16)
C30 0.0234(19) 0.028(2) 0.0241(19) 0.0025(15) 0.0042(15) 0.0048(16)
C31 0.0223(19) 0.026(2) 0.027(2) 0.0005(16) 0.0079(16) 0.0024(16)
C32 0.028(2) 0.027(2) 0.034(2) 0.0031(17) 0.0058(17) -0.0029(17)
C33 0.027(2) 0.0192(19) 0.031(2) 0.0075(16) 0.0020(16) 0.0016(15)
C34 0.029(2) 0.0202(19) 0.027(2) 0.0041(15) 0.0029(16) -0.0012(16)
C35 0.032(2) 0.036(2) 0.033(2) 0.0061(18) 0.0057(18) -0.0001(18)
C36 0.060(3) 0.049(3) 0.042(3) 0.018(2) -0.007(2) -0.012(3)
C37 0.075(4) 0.058(4) 0.084(5) 0.018(3) 0.004(4) -0.007(3)
C38 0.099(5) 0.063(4) 0.057(4) 0.026(3) -0.016(3) -0.025(4)
C39 0.085(5) 0.059(4) 0.054(3) 0.015(3) 0.010(3) -0.012(3)
C40 0.074(4) 0.055(3) 0.052(3) 0.015(3) 0.016(3) -0.002(3)
C41 0.058(3) 0.061(4) 0.068(4) 0.022(3) 0.023(3) 0.000(3)
C42 0.061(3) 0.044(3) 0.067(4) 0.017(3) 0.019(3) 0.003(3)
C43 0.056(3) 0.042(3) 0.063(3) 0.012(2) 0.022(3) 0.003(2)
C44 0.058(3) 0.047(3) 0.068(4) 0.009(3) 0.015(3) -0.003(3)
C45 0.058(3) 0.051(3) 0.067(4) 0.008(3) 0.011(3) 0.005(3)
C46 0.026(2) 0.0217(19) 0.026(2) 0.0010(15) 0.0006(16) 0.0065(16)
C47 0.0211(19) 0.0213(19) 0.0258(19) 0.0017(15) 0.0006(15) -0.0021(15)
C48 0.0232(19) 0.0228(19) 0.0257(19) 0.0014(15) -0.0010(15) -0.0014(15)
C49 0.0223(19) 0.0220(19) 0.030(2) 0.0008(16) 0.0004(16) -0.0011(15)
C50 0.0195(19) 0.0223(19) 0.030(2) 0.0048(16) 0.0033(15) 0.0008(15)
C51 0.022(2) 0.028(2) 0.033(2) 0.0049(17) 0.0066(16) 0.0047(16)
C52 0.028(2) 0.029(2) 0.029(2) 0.0030(17) 0.0044(17) 0.0044(17)
C53 0.032(2) 0.037(2) 0.032(2) 0.0068(18) 0.0023(18) 0.0014(19)
C54 0.031(2) 0.040(2) 0.029(2) 0.0009(18) 0.0028(17) 0.0013(19)
C55 0.036(2) 0.037(2) 0.031(2) 0.0021(18) 0.0040(18) 0.0022(19)
C56 0.036(3) 0.048(3) 0.034(2) 0.005(2) 0.0020(19) -0.002(2)
C57 0.036(3) 0.046(3) 0.036(2) 0.002(2) -0.001(2) 0.000(2)
C58 0.045(3) 0.065(4) 0.045(3) 0.015(3) -0.011(2) -0.005(3)
C59 0.056(3) 0.057(3) 0.061(4) 0.003(3) -0.023(3) -0.001(3)
C60 0.064(4) 0.095(5) 0.076(5) 0.005(4) -0.031(4) -0.002(4)
C61 0.116(7) 0.091(6) 0.129(8) -0.007(5) -0.079(6) 0.020(5)
C62 0.032(2) 0.024(2) 0.025(2) 0.0009(16) 0.0044(16) -0.0015(17)
C63 0.030(2) 0.031(2) 0.028(2) 0.0001(17) 0.0043(17) 0.0008(17)
C64 0.040(3) 0.035(2) 0.033(2) 0.0011(18) -0.0040(19) -0.0026(19)
C65 0.034(2) 0.035(2) 0.031(2) -0.0002(18) 0.0001(18) 0.0025(18)
C66 0.037(2) 0.039(3) 0.036(2) -0.0017(19) -0.0054(19) 0.005(2)
C67 0.033(2) 0.045(3) 0.031(2) -0.0030(19) -0.0002(18) 0.004(2)
C68 0.029(2) 0.038(2) 0.036(2) 0.0002(19) -0.0051(18) 0.0030(19)
C69 0.029(2) 0.053(3) 0.036(2) 0.003(2) 0.0022(19) -0.002(2)
C70 0.034(2) 0.046(3) 0.037(2) 0.003(2) -0.0023(19) 0.002(2)
C71 0.037(3) 0.082(4) 0.058(3) 0.005(3) -0.009(2) -0.011(3)
C72 0.048(3) 0.092(5) 0.077(4) 0.002(4) -0.019(3) 0.013(3)
C73 0.024(2) 0.027(2) 0.041(2) 0.0070(18) 0.0044(17) 0.0055(16)
C74 0.034(2) 0.033(2) 0.041(2) 0.0070(19) 0.0005(19) 0.0018(19)
C75 0.047(3) 0.035(3) 0.041(3) 0.009(2) 0.002(2) 0.001(2)
C76 0.044(3) 0.044(3) 0.046(3) 0.017(2) 0.005(2) 0.000(2)
C77 0.045(3) 0.042(3) 0.048(3) 0.020(2) -0.002(2) -0.006(2)
C78 0.052(3) 0.040(3) 0.053(3) 0.012(2) 0.000(2) -0.002(2)
C79 0.046(3) 0.047(3) 0.054(3) 0.015(2) -0.004(2) -0.005(2)
C80 0.050(3) 0.046(3) 0.065(4) 0.010(3) -0.007(3) 0.002(2)
C81 0.040(3) 0.044(3) 0.075(4) 0.003(3) -0.009(3) 0.002(2)
C82 0.050(4) 0.117(6) 0.081(5) 0.019(4) 0.020(3) 0.025(4)
C83 0.075(5) 0.068(5) 0.116(6) 0.002(4) 0.025(4) -0.014(4)
O84 0.0315(16) 0.0406(18) 0.0395(17) 0.0055(14) 0.0010(13) 0.0048(13)
C85 0.040(2) 0.025(2) 0.034(2) 0.0053(17) 0.0111(19) 0.0017(18)
C86 0.035(3) 0.034(2) 0.058(3) 0.010(2) 0.011(2) 0.003(2)
C87 0.033(3) 0.036(3) 0.078(4) 0.002(2) 0.023(2) -0.002(2)
C88 0.072(4) 0.057(4) 0.072(4) -0.002(3) 0.041(3) -0.018(3)
C89 0.080(5) 0.096(5) 0.047(3) 0.034(3) 0.013(3) -0.019(4)
C90 0.057(3) 0.071(4) 0.043(3) 0.023(3) 0.002(2) -0.008(3)
O91 0.0317(15) 0.0310(15) 0.0300(15) 0.0018(12) 0.0006(12) 0.0046(12)
C92 0.021(2) 0.032(2) 0.042(2) 0.0067(19) 0.0018(17) 0.0015(17)
C93 0.035(2) 0.037(2) 0.041(3) 0.009(2) 0.0042(19) 0.0064(19)
C94 0.040(3) 0.040(3) 0.052(3) 0.020(2) 0.003(2) 0.009(2)
C95 0.035(3) 0.031(3) 0.078(4) 0.019(2) 0.002(2) 0.005(2)
C96 0.039(3) 0.033(3) 0.075(4) -0.001(2) -0.003(2) 0.004(2)
C97 0.039(3) 0.031(2) 0.049(3) 0.003(2) -0.004(2) 0.005(2)
Cl98 0.0717(10) 0.0598(9) 0.0943(12) -0.0042(8) -0.0017(9) 0.0118(8)
Cl100 0.0619(9) 0.0774(11) 0.0882(12) 0.0043(9) 0.0213(8) -0.0029(8)
Cl102 0.193(3) 0.0666(13) 0.163(2) 0.0383(14) 0.077(2) 0.0375(15)
O104 0.071(3) 0.0328(18) 0.055(2) -0.0085(16) -0.0254(19) 0.0135(17)
C105 0.042(3) 0.037(3) 0.040(3) 0.005(2) -0.005(2) 0.008(2)
C1 0.064(4) 0.078(5) 0.168(9) 0.051(5) 0.058(5) 0.016(4)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.85(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . O2 . 1.590(3) yes
P1 . O28 . 1.595(3) yes
P1 . O91 . 1.464(3) yes
P1 . C92 . 1.765(4) yes
O2 . C3 . 1.415(5) yes
C3 . C4 . 1.382(6) yes
C3 . C47 . 1.392(5) yes
C4 . C5 . 1.375(6) yes
C4 . H41 . 0.914 no
C5 . O6 . 1.402(5) yes
C5 . C49 . 1.395(6) yes
O6 . P7 . 1.594(3) yes
P7 . O8 . 1.585(3) yes
P7 . O84 . 1.450(3) yes
P7 . C85 . 1.782(4) yes
O8 . C9 . 1.419(5) yes
C9 . C10 . 1.385(6) yes
C9 . C14 . 1.378(6) yes
C10 . C11 . 1.404(5) yes
C10 . C50 . 1.524(5) yes
C11 . C12 . 1.386(6) yes
C11 . H111 . 0.930 no
C12 . C13 . 1.399(6) yes
C12 . C16 . 1.536(5) yes
C13 . C14 . 1.397(6) yes
C13 . O15 . 1.351(5) yes
C14 . H141 . 0.916 no
O15 . H151 . 0.817 no
C16 . C17 . 1.520(6) yes
C16 . C73 . 1.527(6) yes
C16 . H161 . 0.971 no
C17 . C18 . 1.417(6) yes
C17 . C34 . 1.393(6) yes
C18 . O19 . 1.360(5) yes
C18 . C20 . 1.376(6) yes
O19 . H191 . 0.813 no
C20 . C21 . 1.389(6) yes
C20 . H201 . 0.931 no
C21 . O22 . 1.393(5) yes
C21 . C33 . 1.399(6) yes
O22 . C23 . 1.409(5) yes
C23 . O24 . 1.421(5) yes
C23 . H232 . 0.961 no
C23 . H231 . 0.972 no
O24 . C25 . 1.392(5) yes
C25 . C26 . 1.381(6) yes
C25 . C31 . 1.400(6) yes
C26 . C27 . 1.379(6) yes
C26 . H261 . 0.919 no
C27 . O28 . 1.411(5) yes
C27 . C29 . 1.399(6) yes
C29 . C30 . 1.404(6) yes
C29 . C46 . 1.520(5) yes
C30 . C31 . 1.389(6) yes
C30 . H301 . 0.922 no
C31 . C32 . 1.523(6) yes
C32 . C33 . 1.530(6) yes
C32 . C35 . 1.533(6) yes
C32 . H321 . 0.981 no
C33 . C34 . 1.382(6) yes
C34 . H341 . 0.934 no
C35 . C36 . 1.528(6) yes
C35 . H352 . 0.962 no
C35 . H351 . 0.979 no
C36 . C37 . 1.488(8) yes
C36 . H361 . 0.989 no
C36 . H362 . 0.979 no
C37 . C38 . 1.522(9) yes
C37 . H371 . 0.991 no
C37 . H372 . 0.989 no
C38 . C39 . 1.473(10) yes
C38 . H382 . 0.970 no
C38 . H381 . 0.969 no
C39 . C40 . 1.482(8) yes
C39 . H392 . 0.980 no
C39 . H391 . 0.972 no
C40 . C41 . 1.523(9) yes
C40 . H401 . 0.976 no
C40 . H402 . 0.976 no
C41 . C42 . 1.475(9) yes
C41 . H412 . 0.967 no
C41 . H411 . 0.971 no
C42 . C43 . 1.505(8) yes
C42 . H421 . 0.985 no
C42 . H422 . 0.976 no
C43 . C44 . 1.504(8) yes
C43 . H432 . 0.976 no
C43 . H431 . 0.969 no
C44 . C45 . 1.521(8) yes
C44 . H441 . 0.974 no
C44 . H442 . 0.980 no
C45 . H453 . 0.971 no
C45 . H452 . 0.966 no
C45 . H451 . 0.961 no
C46 . C47 . 1.534(5) yes
C46 . C62 . 1.532(5) yes
C46 . H461 . 0.958 no
C47 . C48 . 1.393(5) yes
C48 . C49 . 1.390(6) yes
C48 . H481 . 0.930 no
C49 . C50 . 1.517(5) yes
C50 . C51 . 1.533(5) yes
C50 . H501 . 0.974 no
C51 . C52 . 1.515(6) yes
C51 . H511 . 0.966 no
C51 . H512 . 0.960 no
C52 . C53 . 1.517(6) yes
C52 . H522 . 0.962 no
C52 . H521 . 0.975 no
C53 . C54 . 1.522(6) yes
C53 . H532 . 0.967 no
C53 . H531 . 0.965 no
C54 . C55 . 1.525(6) yes
C54 . H541 . 0.963 no
C54 . H542 . 0.964 no
C55 . C56 . 1.522(6) yes
C55 . H551 . 0.978 no
C55 . H552 . 0.960 no
C56 . C57 . 1.514(6) yes
C56 . H562 . 0.970 no
C56 . H561 . 0.962 no
C57 . C58 . 1.511(7) yes
C57 . H572 . 0.956 no
C57 . H571 . 0.961 no
C58 . C59 . 1.509(7) yes
C58 . H581 . 0.960 no
C58 . H582 . 0.966 no
C59 . C60 . 1.520(9) yes
C59 . H592 . 0.970 no
C59 . H591 . 0.985 no
C60 . C61 . 1.519(10) yes
C60 . H601 . 0.982 no
C60 . H602 . 0.975 no
C61 . H612 . 0.956 no
C61 . H611 . 0.958 no
C61 . H613 . 0.963 no
C62 . C63 . 1.522(6) yes
C62 . H621 . 0.979 no
C62 . H622 . 0.998 no
C63 . C64 . 1.512(6) yes
C63 . H632 . 0.962 no
C63 . H631 . 0.972 no
C64 . C65 . 1.523(6) yes
C64 . H641 . 0.976 no
C64 . H642 . 0.981 no
C65 . C66 . 1.520(6) yes
C65 . H652 . 0.975 no
C65 . H651 . 0.968 no
C66 . C67 . 1.524(6) yes
C66 . H661 . 0.974 no
C66 . H662 . 0.963 no
C67 . C68 . 1.508(6) yes
C67 . H672 . 0.972 no
C67 . H671 . 0.965 no
C68 . C69 . 1.522(6) yes
C68 . H682 . 0.973 no
C68 . H681 . 0.974 no
C69 . C70 . 1.519(6) yes
C69 . H691 . 0.966 no
C69 . H692 . 0.953 no
C70 . C71 . 1.517(7) yes
C70 . H701 . 0.975 no
C70 . H702 . 0.960 no
C71 . C72 . 1.479(8) yes
C71 . H712 . 0.981 no
C71 . H711 . 0.969 no
C72 . H723 . 0.960 no
C72 . H722 . 0.959 no
C72 . H721 . 0.967 no
C73 . C74 . 1.521(6) yes
C73 . H731 . 0.974 no
C73 . H732 . 0.964 no
C74 . C75 . 1.525(6) yes
C74 . H742 . 0.961 no
C74 . H741 . 0.971 no
C75 . C76 . 1.531(6) yes
C75 . H752 . 0.968 no
C75 . H751 . 0.980 no
C76 . C77 . 1.525(7) yes
C76 . H761 . 0.974 no
C76 . H762 . 0.973 no
C77 . C78 . 1.534(7) yes
C77 . H771 . 0.984 no
C77 . H772 . 0.971 no
C78 . C79 . 1.505(8) yes
C78 . H782 . 0.979 no
C78 . H781 . 0.968 no
C79 . C80 . 1.514(7) yes
C79 . H792 . 0.960 no
C79 . H791 . 0.969 no
C80 . C81 . 1.536(8) yes
C80 . H801 . 0.968 no
C80 . H802 . 0.972 no
C81 . C82 . 1.517(9) yes
C81 . H812 . 0.977 no
C81 . H811 . 0.968 no
C82 . C83 . 1.418(10) yes
C82 . H821 . 0.972 no
C82 . H822 . 0.960 no
C83 . H832 . 0.977 no
C83 . H831 . 0.968 no
C83 . H833 . 0.970 no
C85 . C86 . 1.397(7) yes
C85 . C90 . 1.367(7) yes
C86 . C87 . 1.381(7) yes
C86 . H861 . 0.940 no
C87 . C88 . 1.361(9) yes
C87 . H871 . 0.939 no
C88 . C89 . 1.339(9) yes
C88 . H881 . 0.931 no
C89 . C90 . 1.405(8) yes
C89 . H891 . 0.928 no
C90 . H901 . 0.943 no
C92 . C93 . 1.404(6) yes
C92 . C97 . 1.387(6) yes
C93 . C94 . 1.381(6) yes
C93 . H931 . 0.924 no
C94 . C95 . 1.376(7) yes
C94 . H941 . 0.937 no
C95 . C96 . 1.377(8) yes
C95 . H951 . 0.922 no
C96 . C97 . 1.389(7) yes
C96 . H961 . 0.926 no
C97 . H971 . 0.919 no
Cl98 . C1 . 1.793(9) yes
Cl100 . C1 . 1.804(10) yes
Cl102 . C1 . 1.713(7) yes
O104 . C105 . 1.396(5) yes
O104 . H1041 . 0.820 no
C105 . H1052 . 0.966 no
C105 . H1051 . 0.957 no
C105 . H1053 . 0.959 no
C1 . H11 . 1.004 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . P1 . O28 . 104.46(15) yes
O2 . P1 . O91 . 114.00(16) yes
O28 . P1 . O91 . 114.17(16) yes
O2 . P1 . C92 . 103.45(17) yes
O28 . P1 . C92 . 103.36(18) yes
O91 . P1 . C92 . 115.98(19) yes
P1 . O2 . C3 . 118.9(2) yes
O2 . C3 . C4 . 116.9(3) yes
O2 . C3 . C47 . 120.4(3) yes
C4 . C3 . C47 . 122.6(4) yes
C3 . C4 . C5 . 118.5(4) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . O6 . 118.3(3) yes
C4 . C5 . C49 . 122.3(4) yes
O6 . C5 . C49 . 119.3(3) yes
C5 . O6 . P7 . 123.5(2) yes
O6 . P7 . O8 . 104.81(15) yes
O6 . P7 . O84 . 113.49(17) yes
O8 . P7 . O84 . 115.54(17) yes
O6 . P7 . C85 . 100.77(17) yes
O8 . P7 . C85 . 101.22(17) yes
O84 . P7 . C85 . 118.9(2) yes
P7 . O8 . C9 . 122.1(2) yes
O8 . C9 . C10 . 119.6(4) yes
O8 . C9 . C14 . 117.2(4) yes
C10 . C9 . C14 . 123.1(4) yes
C9 . C10 . C11 . 115.8(4) yes
C9 . C10 . C50 . 121.5(3) yes
C11 . C10 . C50 . 122.7(3) yes
C10 . C11 . C12 . 123.4(4) yes
C10 . C11 . H111 . 118.1 no
C12 . C11 . H111 . 118.5 no
C11 . C12 . C13 . 118.3(4) yes
C11 . C12 . C16 . 121.4(4) yes
C13 . C12 . C16 . 120.3(4) yes
C12 . C13 . C14 . 119.8(4) yes
C12 . C13 . O15 . 124.8(4) yes
C14 . C13 . O15 . 115.3(4) yes
C13 . C14 . C9 . 119.5(4) yes
C13 . C14 . H141 . 120.5 no
C9 . C14 . H141 . 120.0 no
C13 . O15 . H151 . 109.9 no
C12 . C16 . C17 . 110.4(3) yes
C12 . C16 . C73 . 112.3(3) yes
C17 . C16 . C73 . 114.0(3) yes
C12 . C16 . H161 . 106.4 no
C17 . C16 . H161 . 108.2 no
C73 . C16 . H161 . 105.1 no
C16 . C17 . C18 . 120.9(4) yes
C16 . C17 . C34 . 122.0(4) yes
C18 . C17 . C34 . 117.0(4) yes
C17 . C18 . O19 . 116.1(4) yes
C17 . C18 . C20 . 120.5(4) yes
O19 . C18 . C20 . 123.4(4) yes
C18 . O19 . H191 . 110.3 no
C18 . C20 . C21 . 120.2(4) yes
C18 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . O22 . 117.7(4) yes
C20 . C21 . C33 . 121.3(4) yes
O22 . C21 . C33 . 120.9(4) yes
C21 . O22 . C23 . 115.7(3) yes
O22 . C23 . O24 . 113.3(3) yes
O22 . C23 . H232 . 108.2 no
O24 . C23 . H232 . 106.5 no
O22 . C23 . H231 . 108.4 no
O24 . C23 . H231 . 109.5 no
H232 . C23 . H231 . 111.0 no
C23 . O24 . C25 . 116.9(3) yes
O24 . C25 . C26 . 117.8(4) yes
O24 . C25 . C31 . 120.9(4) yes
C26 . C25 . C31 . 121.2(4) yes
C25 . C26 . C27 . 119.0(4) yes
C25 . C26 . H261 . 122.2 no
C27 . C26 . H261 . 118.8 no
C26 . C27 . O28 . 117.4(3) yes
C26 . C27 . C29 . 123.0(4) yes
O28 . C27 . C29 . 119.6(3) yes
C27 . O28 . P1 . 120.1(2) yes
C27 . C29 . C30 . 115.7(4) yes
C27 . C29 . C46 . 120.9(3) yes
C30 . C29 . C46 . 123.2(3) yes
C29 . C30 . C31 . 123.3(4) yes
C29 . C30 . H301 . 117.7 no
C31 . C30 . H301 . 119.0 no
C25 . C31 . C30 . 117.7(4) yes
C25 . C31 . C32 . 119.1(4) yes
C30 . C31 . C32 . 123.2(4) yes
C31 . C32 . C33 . 108.7(3) yes
C31 . C32 . C35 . 114.4(3) yes
C33 . C32 . C35 . 113.3(3) yes
C31 . C32 . H321 . 107.4 no
C33 . C32 . H321 . 107.5 no
C35 . C32 . H321 . 105.1 no
C32 . C33 . C21 . 120.2(4) yes
C32 . C33 . C34 . 122.8(4) yes
C21 . C33 . C34 . 117.0(4) yes
C17 . C34 . C33 . 123.8(4) yes
C17 . C34 . H341 . 117.9 no
C33 . C34 . H341 . 118.3 no
C32 . C35 . C36 . 111.9(4) yes
C32 . C35 . H352 . 109.6 no
C36 . C35 . H352 . 108.3 no
C32 . C35 . H351 . 109.7 no
C36 . C35 . H351 . 108.7 no
H352 . C35 . H351 . 108.6 no
C35 . C36 . C37 . 116.2(5) yes
C35 . C36 . H361 . 106.6 no
C37 . C36 . H361 . 105.7 no
C35 . C36 . H362 . 110.2 no
C37 . C36 . H362 . 108.8 no
H361 . C36 . H362 . 109.0 no
C36 . C37 . C38 . 114.9(6) yes
C36 . C37 . H371 . 106.6 no
C38 . C37 . H371 . 107.3 no
C36 . C37 . H372 . 107.5 no
C38 . C37 . H372 . 110.8 no
H371 . C37 . H372 . 109.7 no
C37 . C38 . C39 . 110.7(6) yes
C37 . C38 . H382 . 111.7 no
C39 . C38 . H382 . 113.1 no
C37 . C38 . H381 . 106.7 no
C39 . C38 . H381 . 107.8 no
H382 . C38 . H381 . 106.4 no
C38 . C39 . C40 . 117.2(6) yes
C38 . C39 . H392 . 107.3 no
C40 . C39 . H392 . 108.8 no
C38 . C39 . H391 . 106.8 no
C40 . C39 . H391 . 107.5 no
H392 . C39 . H391 . 109.2 no
C39 . C40 . C41 . 114.4(5) yes
C39 . C40 . H401 . 108.6 no
C41 . C40 . H401 . 108.3 no
C39 . C40 . H402 . 108.0 no
C41 . C40 . H402 . 108.6 no
H401 . C40 . H402 . 108.8 no
C40 . C41 . C42 . 116.5(5) yes
C40 . C41 . H412 . 108.2 no
C42 . C41 . H412 . 109.2 no
C40 . C41 . H411 . 106.7 no
C42 . C41 . H411 . 106.7 no
H412 . C41 . H411 . 109.3 no
C41 . C42 . C43 . 116.3(5) yes
C41 . C42 . H421 . 106.2 no
C43 . C42 . H421 . 108.8 no
C41 . C42 . H422 . 107.3 no
C43 . C42 . H422 . 108.2 no
H421 . C42 . H422 . 110.1 no
C42 . C43 . C44 . 116.0(5) yes
C42 . C43 . H432 . 106.3 no
C44 . C43 . H432 . 109.4 no
C42 . C43 . H431 . 107.7 no
C44 . C43 . H431 . 108.7 no
H432 . C43 . H431 . 108.6 no
C43 . C44 . C45 . 114.3(5) yes
C43 . C44 . H441 . 107.8 no
C45 . C44 . H441 . 107.5 no
C43 . C44 . H442 . 108.7 no
C45 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . H453 . 110.1 no
C44 . C45 . H452 . 107.7 no
H453 . C45 . H452 . 109.9 no
C44 . C45 . H451 . 108.7 no
H453 . C45 . H451 . 110.4 no
H452 . C45 . H451 . 110.1 no
C29 . C46 . C47 . 109.4(3) yes
C29 . C46 . C62 . 113.6(3) yes
C47 . C46 . C62 . 112.5(3) yes
C29 . C46 . H461 . 107.5 no
C47 . C46 . H461 . 106.8 no
C62 . C46 . H461 . 106.5 no
C46 . C47 . C3 . 122.2(3) yes
C46 . C47 . C48 . 121.6(3) yes
C3 . C47 . C48 . 116.1(4) yes
C47 . C48 . C49 . 123.8(4) yes
C47 . C48 . H481 . 117.8 no
C49 . C48 . H481 . 118.4 no
C5 . C49 . C48 . 116.5(4) yes
C5 . C49 . C50 . 120.7(3) yes
C48 . C49 . C50 . 122.7(3) yes
C10 . C50 . C49 . 108.5(3) yes
C10 . C50 . C51 . 113.4(3) yes
C49 . C50 . C51 . 114.6(3) yes
C10 . C50 . H501 . 107.8 no
C49 . C50 . H501 . 106.2 no
C51 . C50 . H501 . 105.9 no
C50 . C51 . C52 . 113.5(3) yes
C50 . C51 . H511 . 110.6 no
C52 . C51 . H511 . 109.6 no
C50 . C51 . H512 . 108.4 no
C52 . C51 . H512 . 107.6 no
H511 . C51 . H512 . 107.0 no
C51 . C52 . C53 . 112.3(3) yes
C51 . C52 . H522 . 109.1 no
C53 . C52 . H522 . 108.9 no
C51 . C52 . H521 . 109.3 no
C53 . C52 . H521 . 109.0 no
H522 . C52 . H521 . 108.1 no
C52 . C53 . C54 . 115.2(4) yes
C52 . C53 . H532 . 108.6 no
C54 . C53 . H532 . 106.3 no
C52 . C53 . H531 . 107.9 no
C54 . C53 . H531 . 108.4 no
H532 . C53 . H531 . 110.4 no
C53 . C54 . C55 . 112.4(4) yes
C53 . C54 . H541 . 109.0 no
C55 . C54 . H541 . 109.5 no
C53 . C54 . H542 . 110.4 no
C55 . C54 . H542 . 108.7 no
H541 . C54 . H542 . 106.6 no
C54 . C55 . C56 . 114.6(4) yes
C54 . C55 . H551 . 109.6 no
C56 . C55 . H551 . 108.4 no
C54 . C55 . H552 . 108.5 no
C56 . C55 . H552 . 107.4 no
H551 . C55 . H552 . 108.2 no
C55 . C56 . C57 . 114.0(4) yes
C55 . C56 . H562 . 108.5 no
C57 . C56 . H562 . 108.0 no
C55 . C56 . H561 . 108.8 no
C57 . C56 . H561 . 108.8 no
H562 . C56 . H561 . 108.6 no
C56 . C57 . C58 . 114.7(4) yes
C56 . C57 . H572 . 109.2 no
C58 . C57 . H572 . 107.6 no
C56 . C57 . H571 . 106.9 no
C58 . C57 . H571 . 108.1 no
H572 . C57 . H571 . 110.2 no
C57 . C58 . C59 . 115.1(5) yes
C57 . C58 . H581 . 106.9 no
C59 . C58 . H581 . 107.9 no
C57 . C58 . H582 . 109.5 no
C59 . C58 . H582 . 108.9 no
H581 . C58 . H582 . 108.3 no
C58 . C59 . C60 . 114.9(5) yes
C58 . C59 . H592 . 107.9 no
C60 . C59 . H592 . 108.6 no
C58 . C59 . H591 . 108.4 no
C60 . C59 . H591 . 108.0 no
H592 . C59 . H591 . 108.9 no
C59 . C60 . C61 . 113.2(7) yes
C59 . C60 . H601 . 107.8 no
C61 . C60 . H601 . 105.4 no
C59 . C60 . H602 . 109.5 no
C61 . C60 . H602 . 109.2 no
H601 . C60 . H602 . 111.8 no
C60 . C61 . H612 . 110.2 no
C60 . C61 . H611 . 112.4 no
H612 . C61 . H611 . 109.0 no
C60 . C61 . H613 . 106.9 no
H612 . C61 . H613 . 108.6 no
H611 . C61 . H613 . 109.6 no
C46 . C62 . C63 . 114.4(3) yes
C46 . C62 . H621 . 108.6 no
C63 . C62 . H621 . 108.3 no
C46 . C62 . H622 . 110.0 no
C63 . C62 . H622 . 106.5 no
H621 . C62 . H622 . 108.9 no
C62 . C63 . C64 . 114.7(4) yes
C62 . C63 . H632 . 109.1 no
C64 . C63 . H632 . 106.6 no
C62 . C63 . H631 . 108.7 no
C64 . C63 . H631 . 108.1 no
H632 . C63 . H631 . 109.5 no
C63 . C64 . C65 . 113.3(4) yes
C63 . C64 . H641 . 109.9 no
C65 . C64 . H641 . 109.5 no
C63 . C64 . H642 . 108.7 no
C65 . C64 . H642 . 107.0 no
H641 . C64 . H642 . 108.2 no
C64 . C65 . C66 . 114.1(4) yes
C64 . C65 . H652 . 109.6 no
C66 . C65 . H652 . 107.5 no
C64 . C65 . H651 . 108.8 no
C66 . C65 . H651 . 106.6 no
H652 . C65 . H651 . 110.1 no
C65 . C66 . C67 . 113.9(4) yes
C65 . C66 . H661 . 109.8 no
C67 . C66 . H661 . 108.4 no
C65 . C66 . H662 . 107.6 no
C67 . C66 . H662 . 108.4 no
H661 . C66 . H662 . 108.6 no
C66 . C67 . C68 . 114.8(4) yes
C66 . C67 . H672 . 106.7 no
C68 . C67 . H672 . 108.5 no
C66 . C67 . H671 . 109.6 no
C68 . C67 . H671 . 109.2 no
H672 . C67 . H671 . 107.9 no
C67 . C68 . C69 . 114.4(4) yes
C67 . C68 . H682 . 108.7 no
C69 . C68 . H682 . 107.6 no
C67 . C68 . H681 . 107.8 no
C69 . C68 . H681 . 109.7 no
H682 . C68 . H681 . 108.5 no
C68 . C69 . C70 . 114.0(4) yes
C68 . C69 . H691 . 108.3 no
C70 . C69 . H691 . 108.1 no
C68 . C69 . H692 . 108.7 no
C70 . C69 . H692 . 109.1 no
H691 . C69 . H692 . 108.5 no
C69 . C70 . C71 . 114.4(4) yes
C69 . C70 . H701 . 108.3 no
C71 . C70 . H701 . 109.0 no
C69 . C70 . H702 . 108.9 no
C71 . C70 . H702 . 106.8 no
H701 . C70 . H702 . 109.3 no
C70 . C71 . C72 . 114.6(5) yes
C70 . C71 . H712 . 108.3 no
C72 . C71 . H712 . 107.6 no
C70 . C71 . H711 . 108.2 no
C72 . C71 . H711 . 107.6 no
H712 . C71 . H711 . 110.4 no
C71 . C72 . H723 . 110.6 no
C71 . C72 . H722 . 109.6 no
H723 . C72 . H722 . 109.3 no
C71 . C72 . H721 . 110.5 no
H723 . C72 . H721 . 108.2 no
H722 . C72 . H721 . 108.6 no
C16 . C73 . C74 . 114.3(3) yes
C16 . C73 . H731 . 108.8 no
C74 . C73 . H731 . 107.9 no
C16 . C73 . H732 . 109.4 no
C74 . C73 . H732 . 108.8 no
H731 . C73 . H732 . 107.3 no
C73 . C74 . C75 . 112.1(4) yes
C73 . C74 . H742 . 109.0 no
C75 . C74 . H742 . 109.0 no
C73 . C74 . H741 . 108.8 no
C75 . C74 . H741 . 109.6 no
H742 . C74 . H741 . 108.2 no
C74 . C75 . C76 . 114.0(4) yes
C74 . C75 . H752 . 108.5 no
C76 . C75 . H752 . 108.2 no
C74 . C75 . H751 . 109.1 no
C76 . C75 . H751 . 108.9 no
H752 . C75 . H751 . 108.1 no
C75 . C76 . C77 . 113.4(4) yes
C75 . C76 . H761 . 108.9 no
C77 . C76 . H761 . 108.0 no
C75 . C76 . H762 . 107.9 no
C77 . C76 . H762 . 108.4 no
H761 . C76 . H762 . 110.2 no
C76 . C77 . C78 . 113.9(4) yes
C76 . C77 . H771 . 109.6 no
C78 . C77 . H771 . 107.1 no
C76 . C77 . H772 . 108.0 no
C78 . C77 . H772 . 109.6 no
H771 . C77 . H772 . 108.4 no
C77 . C78 . C79 . 113.7(4) yes
C77 . C78 . H782 . 110.5 no
C79 . C78 . H782 . 109.2 no
C77 . C78 . H781 . 109.0 no
C79 . C78 . H781 . 107.5 no
H782 . C78 . H781 . 106.7 no
C78 . C79 . C80 . 115.2(4) yes
C78 . C79 . H792 . 109.6 no
C80 . C79 . H792 . 105.9 no
C78 . C79 . H791 . 109.9 no
C80 . C79 . H791 . 108.1 no
H792 . C79 . H791 . 107.9 no
C79 . C80 . C81 . 112.9(5) yes
C79 . C80 . H801 . 109.9 no
C81 . C80 . H801 . 110.1 no
C79 . C80 . H802 . 107.0 no
C81 . C80 . H802 . 107.7 no
H801 . C80 . H802 . 109.1 no
C80 . C81 . C82 . 112.1(5) yes
C80 . C81 . H812 . 109.0 no
C82 . C81 . H812 . 109.3 no
C80 . C81 . H811 . 108.8 no
C82 . C81 . H811 . 109.2 no
H812 . C81 . H811 . 108.4 no
C81 . C82 . C83 . 113.6(7) yes
C81 . C82 . H821 . 111.7 no
C83 . C82 . H821 . 108.1 no
C81 . C82 . H822 . 107.2 no
C83 . C82 . H822 . 108.6 no
H821 . C82 . H822 . 107.4 no
C82 . C83 . H832 . 111.5 no
C82 . C83 . H831 . 109.4 no
H832 . C83 . H831 . 109.3 no
C82 . C83 . H833 . 109.9 no
H832 . C83 . H833 . 109.1 no
H831 . C83 . H833 . 107.7 no
P7 . C85 . C86 . 121.3(3) yes
P7 . C85 . C90 . 120.0(4) yes
C86 . C85 . C90 . 118.7(4) yes
C85 . C86 . C87 . 121.0(5) yes
C85 . C86 . H861 . 119.9 no
C87 . C86 . H861 . 119.1 no
C86 . C87 . C88 . 118.8(5) yes
C86 . C87 . H871 . 119.5 no
C88 . C87 . H871 . 121.7 no
C87 . C88 . C89 . 121.6(5) yes
C87 . C88 . H881 . 119.6 no
C89 . C88 . H881 . 118.8 no
C88 . C89 . C90 . 120.5(5) yes
C88 . C89 . H891 . 119.9 no
C90 . C89 . H891 . 119.7 no
C89 . C90 . C85 . 119.4(5) yes
C89 . C90 . H901 . 121.1 no
C85 . C90 . H901 . 119.6 no
P1 . C92 . C93 . 117.7(3) yes
P1 . C92 . C97 . 122.3(3) yes
C93 . C92 . C97 . 120.0(4) yes
C92 . C93 . C94 . 119.9(4) yes
C92 . C93 . H931 . 120.1 no
C94 . C93 . H931 . 119.9 no
C93 . C94 . C95 . 119.6(5) yes
C93 . C94 . H941 . 119.6 no
C95 . C94 . H941 . 120.8 no
C94 . C95 . C96 . 120.9(4) yes
C94 . C95 . H951 . 119.5 no
C96 . C95 . H951 . 119.6 no
C95 . C96 . C97 . 120.4(5) yes
C95 . C96 . H961 . 119.9 no
C97 . C96 . H961 . 119.7 no
C96 . C97 . C92 . 119.1(5) yes
C96 . C97 . H971 . 120.3 no
C92 . C97 . H971 . 120.5 no
C105 . O104 . H1041 . 102.6 no
O104 . C105 . H1052 . 108.0 no
O104 . C105 . H1051 . 111.1 no
H1052 . C105 . H1051 . 111.4 no
O104 . C105 . H1053 . 108.2 no
H1052 . C105 . H1053 . 109.8 no
H1051 . C105 . H1053 . 108.3 no
Cl100 . C1 . Cl98 . 110.3(4) yes
Cl100 . C1 . Cl102 . 111.7(5) yes
Cl98 . C1 . Cl102 . 108.7(5) yes
Cl100 . C1 . H11 . 109.5 no
Cl98 . C1 . H11 . 107.8 no
Cl102 . C1 . H11 . 108.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C83 . H833 . O6 1_545 163 0.97 2.55 3.484(7) yes
O104 . H1041 . O91 . 168 0.82 1.96 2.764(7) yes
O19 . H191 . O104 2_556 158 0.81 1.78 2.557(7) yes
O15 . H151 . O19 . 178 0.82 1.85 2.664(7) yes
C1 . H11 . O22 1_655 128 1.00 2.40 3.117(7) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 07/04/11 at 15:54:44
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE O ( 15,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE O ( 19,X'S) H ( 191,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 23,X'S) H ( 232,X'S) H ( 231,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 32,X'S) H ( 321,X'S)
RIDE C ( 34,X'S) H ( 341,X'S)
RIDE C ( 35,X'S) H ( 352,X'S) H ( 351,X'S)
RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S)
RIDE C ( 37,X'S) H ( 371,X'S) H ( 372,X'S)
RIDE C ( 38,X'S) H ( 382,X'S) H ( 381,X'S)
RIDE C ( 39,X'S) H ( 392,X'S) H ( 391,X'S)
RIDE C ( 40,X'S) H ( 401,X'S) H ( 402,X'S)
RIDE C ( 41,X'S) H ( 412,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S)
RIDE C ( 43,X'S) H ( 432,X'S) H ( 431,X'S)
RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S)
RIDE C ( 45,X'S) H ( 453,X'S) H ( 452,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 48,X'S) H ( 481,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE C ( 51,X'S) H ( 511,X'S) H ( 512,X'S)
RIDE C ( 52,X'S) H ( 522,X'S) H ( 521,X'S)
RIDE C ( 53,X'S) H ( 532,X'S) H ( 531,X'S)
RIDE C ( 54,X'S) H ( 541,X'S) H ( 542,X'S)
RIDE C ( 55,X'S) H ( 551,X'S) H ( 552,X'S)
RIDE C ( 56,X'S) H ( 562,X'S) H ( 561,X'S)
RIDE C ( 57,X'S) H ( 572,X'S) H ( 571,X'S)
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S)
RIDE C ( 59,X'S) H ( 592,X'S) H ( 591,X'S)
RIDE C ( 60,X'S) H ( 601,X'S) H ( 602,X'S)
RIDE C ( 61,X'S) H ( 612,X'S) H ( 611,X'S) H ( 613,X'S)
RIDE C ( 62,X'S) H ( 621,X'S) H ( 622,X'S)
RIDE C ( 63,X'S) H ( 632,X'S) H ( 631,X'S)
RIDE C ( 64,X'S) H ( 641,X'S) H ( 642,X'S)
RIDE C ( 65,X'S) H ( 652,X'S) H ( 651,X'S)
RIDE C ( 66,X'S) H ( 661,X'S) H ( 662,X'S)
RIDE C ( 67,X'S) H ( 672,X'S) H ( 671,X'S)
RIDE C ( 68,X'S) H ( 682,X'S) H ( 681,X'S)
RIDE C ( 69,X'S) H ( 691,X'S) H ( 692,X'S)
RIDE C ( 70,X'S) H ( 701,X'S) H ( 702,X'S)
RIDE C ( 71,X'S) H ( 712,X'S) H ( 711,X'S)
RIDE C ( 72,X'S) H ( 723,X'S) H ( 722,X'S) H ( 721,X'S)
RIDE C ( 73,X'S) H ( 731,X'S) H ( 732,X'S)
RIDE C ( 74,X'S) H ( 742,X'S) H ( 741,X'S)
RIDE C ( 75,X'S) H ( 752,X'S) H ( 751,X'S)
RIDE C ( 76,X'S) H ( 761,X'S) H ( 762,X'S)
RIDE C ( 77,X'S) H ( 771,X'S) H ( 772,X'S)
RIDE C ( 78,X'S) H ( 782,X'S) H ( 781,X'S)
RIDE C ( 79,X'S) H ( 792,X'S) H ( 791,X'S)
RIDE C ( 80,X'S) H ( 801,X'S) H ( 802,X'S)
RIDE C ( 81,X'S) H ( 812,X'S) H ( 811,X'S)
RIDE C ( 82,X'S) H ( 821,X'S) H ( 822,X'S)
RIDE C ( 83,X'S) H ( 832,X'S) H ( 831,X'S) H ( 833,X'S)
RIDE C ( 86,X'S) H ( 861,X'S)
RIDE C ( 87,X'S) H ( 871,X'S)
RIDE C ( 88,X'S) H ( 881,X'S)
RIDE C ( 89,X'S) H ( 891,X'S)
RIDE C ( 90,X'S) H ( 901,X'S)
RIDE C ( 93,X'S) H ( 931,X'S)
RIDE C ( 94,X'S) H ( 941,X'S)
RIDE C ( 95,X'S) H ( 951,X'S)
RIDE C ( 96,X'S) H ( 961,X'S)
RIDE C ( 97,X'S) H ( 971,X'S)
RIDE O ( 104,X'S) H (1041,X'S)
RIDE C ( 105,X'S) H (1052,X'S) H (1051,X'S) H (1053,X'S)
RIDE C ( 1,X'S) H ( 11,X'S)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 07/04/11 at 15:54:44
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;