# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_COMPOUNDNAME
_database_code_depnum_ccdc_archive 'CCDC 1996545'
loop_
_audit_author_name
_audit_author_address
'Richard Knighton'
;Universite de Strasbourg
France
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
#============================================================================== 

# start Validation Reply Form
_vrf_LABEL01_COMPOUNDNAME        
;
PROBLEM: An _atom_site_label occurs more than once in the atom list.
RESPONSE: An _atom_site_label occurs more than once in the atom list.
RESPONSE: This duplicate is a result of the symmetrry of the solution. Solutions
in P1 and P-1 were  attempted. While the structure does solve in P1 the 
solution in P-1 gave a better R-factor due to the poor quality of the data.
As a result some atomic positions were generated from the P1.
;
_vrf_PLAT026_COMPOUNDNAME        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        23% Check 
RESPONSE: Crystals were extremely small and poorly diffracting. Synchrotron
radiation was used but despite this the data were extremely weak with many
reflections missed.
;
_vrf_PLAT029_COMPOUNDNAME        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.887 Why?  
RESPONSE: Crystals were extremely small and poorly diffracting. Synchrotron
radiation was used but despite this the data were extremely weak with many
reflections missed.
;
_vrf_PLAT088_COMPOUNDNAME        
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.09 Note  
RESPONSE: Crystals were extremely small and poorly diffracting. Synchrotron
radiation was used but despite this the data were extremely weak with many
reflections missed.
;
_vrf_PLAT602_COMPOUNDNAME        
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: The large structure resulted in large solvent accessible voids.
The poor quality of the dataset precluded modelling of diffuse solvent.
Consequently Platon SQUEEZE was employed.
;
_vrf_PLAT910_COMPOUNDNAME        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).        125 Note  
RESPONSE: Crystals were extremely small and poorly diffracting. Synchrotron
radiation was used but despite this the data were extremely weak with many
reflections missed.
;
_vrf_PLAT021_COMPOUNDNAME        
;
PROBLEM: Ratio Unique / Expected Reflections too High ...      1.622       
RESPONSE: This results from redundancy from collection of a full sphere of 
data
;
_vrf_PLAT241_COMPOUNDNAME        
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        C59 Check   
RESPONSE: This results from a likely disorder component of the structure.
Attempts were made to model this disorder but without success.
;
_vrf_PLAT242_COMPOUNDNAME        
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of        C37 Check   
RESPONSE: This results from a likely disorder component of the structure.
Attempts were made to model this disorder but without success.
;
_vrf_PLAT315_COMPOUNDNAME        
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).      C1032 Check 
RESPONSE: This is a disordered tbutyl componen of the macrocycle. In this case
the data quality were too poor to enable addition of H-atoms
;
_vrf_PLAT340_COMPOUNDNAME        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01255 Ang.  
RESPONSE: Crystals were extremely small and poorly diffracting. Synchrotron
radiation was used but despite this the data were extremely weak with many
reflections missed. This resulted in poor quality data.
;
# end Validation Reply Form
_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                   13.0829(10)
_cell_length_b                   24.11(2)
_cell_length_c                   24.51(2)
_cell_angle_alpha                109.487(15)
_cell_angle_beta                 90.816(17)
_cell_angle_gamma                90.235(9)
_cell_volume                     7287(9)

_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 0.0020 0.0020 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'
B 0.0000 0.0010 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0120 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0040 0.0030 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 0.0070 0.0060 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'
Cl 0.1250 0.1500 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'
Na 0.0290 0.0230 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C254 H230 B2 Cl1 F48 N12 Na2 O22 
# Dc =      2.20 Fooo =   2683.28 Mu =      2.03 M =   4817.65
# Found Formula = C127.01 H114.49 B1 Cl1 F24 N6 Na0.83 O22 
# Dc =      1.18 FOOO =   2683.28 Mu =      1.20 M =   2598.17

_chemical_formula_sum            'C254.02 H228.98 B2 Cl2 F48 N12 Na1.66 O44'
_chemical_formula_moiety         
'C190.02 H204.98 N12 Na1.66 O44,2(C32 H12 B F24), 2(Cl)'
_chemical_compound_source        synthesised
_chemical_formula_weight         5205.1


_cell_measurement_reflns_used    10563
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    298

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.01
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.06

_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2683.277
_exptl_absorpt_coefficient_mu    0.120

# Sheldrick geometric approximatio 0.98 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.98
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'silicon (111) monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      293
_diffrn_reflns_number            52584
_reflns_number_total             52584
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 52584 
# Number of reflections with Friedels Law is 28015 
# Theoretical number of reflections is about 8391 


_diffrn_reflns_theta_min         0.854
_diffrn_reflns_theta_max         26.284
_diffrn_measured_fraction_theta_max 0.864

_diffrn_reflns_theta_full        25.232
_diffrn_measured_fraction_theta_full 0.887


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -29
_reflns_limit_k_max              30
_reflns_limit_l_min              -30
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   8.56
_oxford_diffrn_Wilson_scale      0.33

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

_refine_diff_density_min         -0.48
_refine_diff_density_max         1.05


# 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>-3.0\s(I)
_refine_ls_number_reflns         16277
_refine_ls_number_restraints     4550
_refine_ls_number_parameters     2017
_oxford_refine_ls_R_factor_ref   0.1431
_refine_ls_wR_factor_ref         0.3454
_refine_ls_goodness_of_fit_ref   0.9415
_refine_ls_shift/su_max          0.0160550
_refine_ls_shift/su_mean         0.0001937


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        16277
_refine_ls_R_factor_all          0.1431
_refine_ls_wR_factor_all         0.3454

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12130
_refine_ls_R_factor_gt           0.1260
_refine_ls_wR_factor_gt          0.3149

# 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    noref #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/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.632E+04 0.106E+05 0.663E+04 0.283E+04 663. 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
C11 C 0.0442(13) 0.5314(6) 0.5915(6) 0.1216 0.5984 Uani D U . . 21 .
C12 C 0.1144(10) 0.5392(6) 0.5467(6) 0.1171 0.5984 Uani D U . . 21 .
O13 O 0.0613(7) 0.5719(5) 0.5155(5) 0.1167 0.5984 Uani D U . . 21 .
C14 C 0.1284(9) 0.5978(6) 0.4890(8) 0.1100 0.5984 Uani D U . . 21 .
C15 C 0.1573(9) 0.6553(7) 0.5149(7) 0.1093 0.5984 Uani D U . . 21 .
C16 C 0.2137(10) 0.6837(8) 0.4856(9) 0.1220 0.5984 Uani D U . . 21 .
C17 C 0.2428(8) 0.6565(6) 0.4297(6) 0.1166 0.5984 Uani D U . . 21 .
C18 C 0.2155(9) 0.5966(10) 0.3992(8) 0.1246 0.5984 Uani D U . . 21 .
C19 C 0.1561(10) 0.5691(8) 0.4326(8) 0.1169 0.5984 Uani D U . . 21 .
O20 O 0.2988(12) 0.6889(5) 0.4039(7) 0.1448 0.5984 Uani D U . . 21 .
C21 C 0.3396(15) 0.6559(6) 0.3561(9) 0.1515 0.5984 Uani D U . . 21 .
C22 C 0.4077(16) 0.6986(8) 0.3313(8) 0.1533 0.6064 Uani D U . . 21 .
C1011 C 0.060(2) 0.5603(10) 0.5738(11) 0.1213 0.4016 Uani D U . . 22 .
C1012 C 0.098(2) 0.6039(9) 0.5456(10) 0.1337 0.4016 Uani D U . . 22 .
O1013 O 0.1171(9) 0.5742(7) 0.4860(9) 0.1429 0.4016 Uani D U . . 22 .
C1014 C 0.1653(9) 0.6106(10) 0.4629(10) 0.1134 0.4016 Uani D U . . 22 .
C1015 C 0.1912(11) 0.6711(10) 0.4866(9) 0.1211 0.4016 Uani D U . . 22 .
C1016 C 0.2399(12) 0.6982(9) 0.4540(12) 0.1307 0.4016 Uani D U . . 22 .
C1017 C 0.2656(10) 0.6666(11) 0.3967(11) 0.1244 0.4016 Uani D U . . 22 .
C1018 C 0.2400(11) 0.6062(11) 0.3725(9) 0.1288 0.4016 Uani D U . . 22 .
C1019 C 0.1905(11) 0.5785(8) 0.4054(12) 0.1040 0.4016 Uani D U . . 22 .
O1020 O 0.3174(9) 0.6971(8) 0.3633(9) 0.1617 0.4016 Uani D U . . 22 .
C1021 C 0.372(3) 0.6549(12) 0.3226(13) 0.1929 0.4016 Uani D U . . 22 .
C1022 C 0.457(2) 0.6796(14) 0.3108(11) 0.2123 0.4016 Uani D U . . 22 .
C141 C 0.5362(5) 1.0025(2) 0.2002(2) 0.1259 1.0000 Uani D U . . . .
C171 C 0.2339(6) 0.8728(4) 0.2699(4) 0.2606 1.0000 Uani D U . . . .
C110 C -0.1219(8) 0.6631(6) 0.9351(5) 0.1945 1.0000 Uani D U . . . .
C120 C 0.3073(11) 0.4745(5) 0.6824(6) 0.1985 1.0000 Uani . U . . . .
C140 C 0.4464(5) 0.9696(4) 0.1802(3) 0.1131 1.0000 Uani D U . . . .
C170 C 0.1694(7) 0.9202(5) 0.2868(3) 0.1828 1.0000 Uani D U . . . .
Na182 Na 0.6094(2) 0.67711(12) 0.45052(14) 0.0856 0.8275 Uani . U . . . .
O79 O 0.0825(4) 0.7963(3) 0.8898(3) 0.1370 1.0000 Uani . U . . . .
O9 O -0.1331(4) 0.5792(3) 0.6393(3) 0.1565 1.0000 Uani . U . . . .
O123 O 0.3648(5) 0.4232(2) 0.5680(3) 0.1411 1.0000 Uani . U . . . .
Cl181 Cl 0.25752(14) 0.64748(8) 0.68572(9) 0.1044 1.0000 Uani . . . . . .
C1031 C 0.6669(18) 0.9651(5) 0.3687(12) 0.2655 0.5210 Uani D U . . 3 .
C1032 C 0.728(2) 0.9026(9) 0.2686(6) 0.2665 0.5210 Uani D U . . 3 .
C1033 C 0.8367(11) 0.9103(9) 0.3585(13) 0.2548 0.5210 Uani D U . . 3 .
C1051 C 1.1635(7) 0.8479(4) 0.4929(11) 0.1242 0.3253 Uani D U . . 2 .
C1052 C 1.0795(15) 0.9204(7) 0.5749(4) 0.1905 0.3253 Uani D U . . 2 .
C1053 C 1.0332(11) 0.9133(8) 0.4753(9) 0.1554 0.3253 Uani D U . . 2 .
F1160 F 0.5645(13) 0.7293(5) 0.1772(6) 0.2380 0.4279 Uani D U . . 17 .
F1161 F 0.4851(9) 0.6440(7) 0.1410(9) 0.2230 0.4279 Uani D U . . 17 .
F1162 F 0.6084(9) 0.6677(9) 0.0925(5) 0.2203 0.4279 Uani D U . . 17 .
F1164 F 0.2056(11) 0.6981(4) -0.0520(5) 0.1897 0.4677 Uani D U . . 20 .
F1165 F 0.3250(7) 0.6320(6) -0.0670(4) 0.2545 0.4677 Uani D U . . 20 .
F1166 F 0.1982(10) 0.6310(6) -0.0106(4) 0.2255 0.4677 Uani D U . . 20 .
F1132 F 0.4055(7) 0.9948(4) -0.0320(3) 0.1458 0.5423 Uani D U . . 10 .
F1133 F 0.4064(8) 0.9058(3) -0.0873(4) 0.1702 0.5423 Uani D U . . 10 .
F1134 F 0.2866(6) 0.9619(5) -0.0948(4) 0.2010 0.5423 Uani D U . . 10 .
F1174 F 0.1402(5) 1.0532(2) 0.2766(4) 0.1877 0.8517 Uani D U . . 13 .
F1175 F 0.0339(7) 1.0089(4) 0.3177(3) 0.2476 0.8517 Uani D U . . 13 .
F1176 F 0.0139(5) 0.9995(3) 0.2259(3) 0.1817 0.8517 Uani D U . . 13 .
F1178 F 0.2889(11) 0.8772(5) 0.3623(4) 0.3349 0.6203 Uani D U . . 15 .
F1179 F 0.1644(8) 0.8113(6) 0.3173(5) 0.3225 0.6203 Uani D U . . 15 .
F1180 F 0.3289(10) 0.7971(6) 0.2860(5) 0.3469 0.6203 Uani D U . . 15 .
F138 F -0.0315(4) 0.9290(3) -0.0229(3) 0.1628 0.7002 Uani D U . . 11 .
F1136 F -0.0278(4) 0.8669(6) 0.0407(8) 0.1789 0.2998 Uani D U . . 12 .
F1137 F -0.0313(4) 0.9003(8) -0.0344(3) 0.1868 0.2998 Uani D U . . 12 .
F1138 F -0.0294(4) 0.9641(4) 0.0565(6) 0.1410 0.2998 Uani D U . . 12 .
F1146 F 0.4337(5) 1.0803(4) 0.2577(6) 0.1746 0.4127 Uani D U . . 5 .
F1147 F 0.5724(12) 1.1042(3) 0.2245(4) 0.1499 0.4127 Uani D U . . 5 .
F1148 F 0.5796(12) 1.0680(3) 0.2937(4) 0.1627 0.4127 Uani D U . . 5 .
F1150 F 0.7587(5) 0.9089(4) 0.0663(3) 0.2003 0.7333 Uani D U . . 7 .
F1151 F 0.8139(4) 0.9219(3) 0.1548(3) 0.1545 0.7333 Uani D U . . 7 .
F1152 F 0.7353(5) 0.8396(3) 0.1050(4) 0.2146 0.7333 Uani D U . . 7 .
C31 C 0.762(2) 0.9485(9) 0.3950(6) 0.2718 0.4790 Uani D U . . 4 .
C32 C 0.6503(14) 0.9425(9) 0.3067(14) 0.2643 0.4790 Uani D U . . 4 .
C33 C 0.8194(17) 0.8868(8) 0.2937(13) 0.2609 0.4790 Uani D U . . 4 .
C155 C 0.4502(5) 0.7169(4) 0.0980(3) 0.1676 1.0000 Uani D U . . . .
C159 C 0.5337(4) 0.6871(3) 0.1297(3) 0.1973 1.0000 Uani D U . . . .
F160 F 0.6165(6) 0.7213(5) 0.1395(7) 0.2133 0.5721 Uani D . . . 18 .
F161 F 0.4914(8) 0.6863(7) 0.1781(5) 0.2193 0.5721 Uani D . . . 18 .
F162 F 0.5506(11) 0.6336(4) 0.0931(5) 0.2482 0.5721 Uani D . . . 18 .
B124 B 0.3404(8) 0.8747(5) 0.1196(5) 0.1144 1.0000 Uani . U . . . .
C125 C 0.2783(6) 0.8971(3) 0.0687(3) 0.0987 1.0000 Uani D U . . . .
C126 C 0.3349(5) 0.9150(3) 0.0303(3) 0.0911 1.0000 Uani D U . . . .
C127 C 0.2854(5) 0.9308(2) -0.0138(2) 0.1102 1.0000 Uani D U . . . .
C128 C 0.1787(6) 0.9295(3) -0.0177(3) 0.1165 1.0000 Uani D U . . . .
C129 C 0.1230(3) 0.9118(3) 0.0209(3) 0.1239 1.0000 Uani D U . . . .
C130 C 0.1725(6) 0.8950(3) 0.0631(3) 0.1053 1.0000 Uani D U . . . .
C131 C 0.3472(4) 0.94858(18) -0.05781(17) 0.1245 1.0000 Uani D U . . . .
F132 F 0.3526(8) 1.0061(3) -0.0436(3) 0.1761 0.4577 Uani D U . . 9 .
F133 F 0.4411(6) 0.9285(5) -0.0608(4) 0.1448 0.4577 Uani D U . . 9 .
F134 F 0.3051(7) 0.9275(4) -0.1098(3) 0.1110 0.4577 Uani D U . . 9 .
C135 C 0.0022(2) 0.9107(2) 0.02092(18) 0.1584 1.0000 Uani D U . . . .
F136 F -0.0286(4) 0.8544(3) 0.0125(4) 0.1777 0.7002 Uani D U . . 11 .
F137 F -0.0284(4) 0.9477(4) 0.0730(3) 0.1744 0.7002 Uani D U . . 11 .
C139 C 0.4496(5) 0.9137(3) 0.1407(3) 0.1027 1.0000 Uani D U . . . .
C142 C 0.6301(6) 0.9810(4) 0.1807(3) 0.1289 1.0000 Uani D U . . . .
C143 C 0.6371(4) 0.9253(3) 0.1396(3) 0.1427 1.0000 Uani D U . . . .
C144 C 0.5460(6) 0.8912(3) 0.1196(3) 0.1250 1.0000 Uani D U . . . .
C145 C 0.5307(4) 1.06227(16) 0.24294(17) 0.1561 1.0000 Uani D U . . . .
F146 F 0.4395(6) 1.0887(3) 0.2423(5) 0.1867 0.5873 Uani D . . . 6 .
F147 F 0.6016(8) 1.1000(3) 0.2352(4) 0.1597 0.5873 Uani D . . . 6 .
F148 F 0.5447(10) 1.0639(3) 0.2982(3) 0.1948 0.5873 Uani D . . . 6 .
C149 C 0.7421(3) 0.8975(2) 0.11517(19) 0.1711 1.0000 Uani D U . . . .
F150 F 0.7367(7) 0.8816(9) 0.0576(3) 0.2022 0.2667 Uani D . . . 8 .
F151 F 0.8148(5) 0.9381(4) 0.1368(7) 0.1701 0.2667 Uani D . . . 8 .
F152 F 0.7569(8) 0.8507(6) 0.1321(9) 0.1872 0.2667 Uani D . . . 8 .
C153 C 0.3621(6) 0.8033(3) 0.0911(3) 0.1133 1.0000 Uani D U . . . .
C154 C 0.4353(6) 0.7769(4) 0.1180(3) 0.1214 1.0000 Uani D U . . . .
C156 C 0.3929(8) 0.6805(3) 0.0509(4) 0.1558 1.0000 Uani D U . . . .
C157 C 0.3209(6) 0.7053(4) 0.0234(2) 0.1599 1.0000 Uani D U . . . .
C158 C 0.3065(5) 0.7664(4) 0.0430(3) 0.1241 1.0000 Uani D U . . . .
C163 C 0.2615(5) 0.6660(3) -0.0273(2) 0.1982 1.0000 Uani D U . . . .
F164 F 0.1661(7) 0.6863(5) -0.0280(5) 0.2454 0.5323 Uani D U . . 19 .
F165 F 0.3067(9) 0.6635(6) -0.0768(3) 0.2050 0.5323 Uani D U . . 19 .
F166 F 0.2558(11) 0.6113(4) -0.0247(4) 0.2230 0.5323 Uani D U . . 19 .
C167 C 0.2694(5) 0.8881(3) 0.1802(3) 0.1136 1.0000 Uani D U . . . .
C168 C 0.2030(6) 0.9368(3) 0.1981(3) 0.1194 1.0000 Uani D U . . . .
C169 C 0.1516(4) 0.9504(2) 0.2515(3) 0.1344 1.0000 Uani D U . . . .
C172 C 0.2846(6) 0.8573(4) 0.2170(4) 0.1898 1.0000 Uani D U . . . .
C173 C 0.0780(3) 1.00848(17) 0.2696(2) 0.1676 1.0000 Uani D U . . . .
F174 F 0.094(2) 1.0333(11) 0.2302(11) 0.1870 0.1483 Uani D . . . 14 .
F175 F -0.0153(6) 0.9876(4) 0.2681(18) 0.1850 0.1483 Uani D . . . 14 .
F176 F 0.109(2) 1.0406(9) 0.3216(8) 0.2108 0.1483 Uani D . . . 14 .
C177 C 0.2544(5) 0.8395(3) 0.3093(3) 0.3014 1.0000 Uani D U . . . .
F178 F 0.1981(13) 0.8623(6) 0.3591(5) 0.3268 0.3797 Uani D . . . 16 .
F179 F 0.2270(14) 0.7800(4) 0.2821(5) 0.2911 0.3797 Uani D . . . 16 .
F180 F 0.3580(8) 0.8432(8) 0.3242(7) 0.3348 0.3797 Uani D . . . 16 .
O80 O 0.3958(5) 0.4806(3) 0.3968(3) 0.1480 1.0000 Uani . U . . . .
N81 N 0.3911(5) 0.5126(3) 0.4521(3) 0.1036 1.0000 Uani . U . . . .
C82 C 0.4088(5) 0.5711(3) 0.4721(3) 0.0871 1.0000 Uani . U . . . .
C83 C 0.4080(5) 0.6022(3) 0.5295(3) 0.0818 1.0000 Uani . U . . 22 .
C84 C 0.3907(5) 0.5750(3) 0.5692(3) 0.0906 1.0000 Uani . U . . . .
C85 C 0.3695(6) 0.5135(3) 0.5488(4) 0.1008 1.0000 Uani . U . . . .
C86 C 0.3720(6) 0.4840(3) 0.4893(4) 0.1029 1.0000 Uani . U . . . .
C87 C 0.4271(5) 0.6680(3) 0.5467(3) 0.0833 1.0000 Uani . U . . . .
O88 O 0.4799(4) 0.6866(2) 0.5150(2) 0.0978 1.0000 Uani . U . . . .
N89 N 0.3812(4) 0.7009(2) 0.5935(3) 0.0848 1.0000 Uani . U . . . .
C90 C 0.3852(5) 0.7647(3) 0.6111(4) 0.1015 1.0000 Uani . U . . . .
C91 C 0.3130(6) 0.7937(3) 0.6589(4) 0.1083 1.0000 Uani . U . . . .
O92 O 0.2109(3) 0.7770(2) 0.6359(2) 0.0990 1.0000 Uani . U . . . .
C93 C 0.1340(6) 0.7969(3) 0.6754(4) 0.0872 1.0000 Uani . U . . . .
C94 C 0.1481(6) 0.8322(3) 0.7320(4) 0.1026 1.0000 Uani . U . . . .
C95 C 0.0657(6) 0.8523(4) 0.7694(3) 0.1094 1.0000 Uani . U . . . .
C96 C -0.0329(6) 0.8327(3) 0.7500(3) 0.0931 1.0000 Uani D U . . . .
C97 C -0.0461(5) 0.7969(3) 0.6929(3) 0.0884 1.0000 Uani . U . . . .
C98 C 0.0338(5) 0.7788(3) 0.6565(3) 0.0911 1.0000 Uani . U . . . .
O99 O -0.1189(4) 0.8475(2) 0.7840(2) 0.1092 1.0000 Uani D U . . . .
C100 C -0.1059(6) 0.8944(4) 0.8381(3) 0.1215 1.0000 Uani D U . . . .
C101 C -0.2108(7) 0.9101(4) 0.8624(4) 0.1420 1.0000 Uani D U . . . .
O102 O -0.2465(4) 0.8671(3) 0.8859(2) 0.1390 1.0000 Uani D U . . . .
C103 C -0.3384(8) 0.8846(5) 0.9165(5) 0.1759 1.0000 Uani D U . . . .
C104 C -0.3654(8) 0.8454(5) 0.9502(4) 0.1736 1.0000 Uani D U . . . .
O105 O -0.4061(5) 0.7938(3) 0.9111(3) 0.1473 1.0000 Uani D U . . . .
C106 C -0.4481(8) 0.7528(6) 0.9375(5) 0.1735 1.0000 Uani D U . . . .
C107 C -0.3736(9) 0.7342(6) 0.9746(5) 0.1899 1.0000 Uani D U . . . .
O108 O -0.2898(6) 0.7061(4) 0.9404(3) 0.1888 1.0000 Uani D U . . . .
C109 C -0.2192(10) 0.6794(6) 0.9693(5) 0.1985 1.0000 Uani D U . . . .
O111 O -0.1483(5) 0.6187(4) 0.8818(3) 0.1676 1.0000 Uani D U . . . .
C112 C -0.0664(9) 0.5961(5) 0.8443(5) 0.1388 1.0000 Uani D U . . . .
C113 C 0.0327(9) 0.6103(5) 0.8578(4) 0.1470 1.0000 Uani . U . . . .
C114 C 0.1089(8) 0.5847(5) 0.8175(5) 0.1418 1.0000 Uani . U . . . .
C115 C 0.0806(10) 0.5428(5) 0.7659(5) 0.1413 1.0000 Uani . U . . . .
C116 C -0.0220(10) 0.5264(4) 0.7524(5) 0.1421 1.0000 Uani . U . . . .
C117 C -0.0941(9) 0.5538(5) 0.7925(5) 0.1501 1.0000 Uani . U . . . .
O118 O 0.1495(7) 0.5136(3) 0.7207(3) 0.1635 1.0000 Uani . U . . . .
C119 C 0.2554(11) 0.5173(6) 0.7397(6) 0.1785 1.0000 Uani . U . . . .
N121 N 0.3177(6) 0.5064(3) 0.6404(4) 0.1422 1.0000 Uani . U . . . .
C122 C 0.3516(6) 0.4763(4) 0.5863(4) 0.1154 1.0000 Uani . U . . . .
C54 C 0.7318(7) 0.8257(4) 0.5911(4) 0.1171 1.0000 Uani . U . . . .
C55 C 0.6566(5) 0.8603(3) 0.5671(3) 0.1168 1.0000 Uani D U . . . .
C56 C 0.6483(7) 0.9201(4) 0.5898(4) 0.2003 1.0000 Uani D U . . . .
C57 C 0.5754(9) 0.9511(4) 0.5658(5) 0.2201 1.0000 Uani D U . . . .
O58 O 0.5720(8) 1.0014(4) 0.5839(5) 0.3438 1.0000 Uani D U . . . .
C59 C 0.5035(8) 0.9170(5) 0.5182(5) 0.2653 1.0000 Uani D U . . . .
C60 C 0.5123(6) 0.8583(4) 0.4942(4) 0.1711 1.0000 Uani D U . . . .
C61 C 0.5937(6) 0.8278(3) 0.5165(3) 0.1111 1.0000 Uani D U . . . .
O62 O 0.6123(4) 0.7772(2) 0.4885(2) 0.1108 1.0000 Uani D U . . . .
C63 C 0.4601(10) 0.8245(5) 0.4384(7) 0.1824 1.0000 Uani . U . . . .
O64 O 0.7648(3) 0.7047(2) 0.5199(2) 0.0986 1.0000 Uani D U . . . .
C65 C 0.8040(6) 0.6686(3) 0.5527(3) 0.1075 1.0000 Uani D U . . . .
C66 C 0.7219(6) 0.6600(3) 0.5913(3) 0.0977 1.0000 Uani D U . . . .
O67 O 0.7148(4) 0.7136(2) 0.6397(2) 0.1034 1.0000 Uani D U . . . .
C68 C 0.6367(5) 0.7145(3) 0.6775(3) 0.0914 1.0000 Uani D U . . . .
C69 C 0.5861(5) 0.6659(3) 0.6812(3) 0.0995 1.0000 Uani D U . . . .
C70 C 0.5114(5) 0.6717(3) 0.7227(3) 0.1015 1.0000 Uani D U . . . .
C71 C 0.4860(5) 0.7267(4) 0.7598(3) 0.1153 1.0000 Uani D U . . . .
C72 C 0.5375(6) 0.7767(3) 0.7568(3) 0.1059 1.0000 Uani D U . . . .
C73 C 0.6119(5) 0.7707(3) 0.7162(3) 0.1112 1.0000 Uani D U . . . .
O74 O 0.4119(4) 0.7262(2) 0.7995(3) 0.1239 1.0000 Uani D U . . . .
C75 C 0.3754(6) 0.7827(4) 0.8327(4) 0.1326 1.0000 Uani D U . . . .
C76 C 0.2872(6) 0.7736(3) 0.8662(3) 0.1154 1.0000 Uani D U . . . .
N77 N 0.1984(5) 0.7443(3) 0.8274(3) 0.1087 1.0000 Uani D U . . . .
C78 C 0.1015(6) 0.7575(3) 0.8436(4) 0.1028 1.0000 Uani . U . . . .
C1 C -0.2642(6) 0.7254(5) 0.8203(4) 0.1409 1.0000 Uani . U . . . .
N2 N -0.1614(5) 0.7104(3) 0.7948(3) 0.1032 1.0000 Uani . U . . . .
C3 C -0.1500(6) 0.6671(3) 0.7432(3) 0.0930 1.0000 Uani . U . . . .
C4 C -0.0556(5) 0.6527(3) 0.7201(3) 0.0797 1.0000 Uani . U . . . .
C5 C 0.0279(6) 0.6809(3) 0.7503(3) 0.0927 1.0000 Uani . U . . . .
C6 C 0.0183(6) 0.7253(3) 0.8053(3) 0.0914 1.0000 Uani . U . . . .
C7 C -0.0793(6) 0.7377(4) 0.8246(3) 0.1093 1.0000 Uani . U . . . .
C8 C -0.0525(6) 0.6034(3) 0.6612(4) 0.0937 1.0000 Uani . U . . . .
N10 N 0.0392(5) 0.5881(3) 0.6391(3) 0.1115 1.0000 Uani D U . . . .
C24 C 0.5603(9) 0.7548(6) 0.3546(6) 0.1649 1.0000 Uani D U . . . .
C25 C 0.6383(9) 0.7475(6) 0.3139(5) 0.1572 1.0000 Uani . U . . . .
C26 C 0.6913(10) 0.7949(6) 0.3060(5) 0.1948 1.0000 Uani . U . . . .
C27 C 0.6667(9) 0.8520(5) 0.3397(6) 0.2218 1.0000 Uani D U . . . .
C28 C 0.5872(11) 0.8599(6) 0.3826(5) 0.1960 1.0000 Uani . U . . . .
C29 C 0.5367(10) 0.8114(6) 0.3887(5) 0.1709 1.0000 Uani . U . . . .
C30 C 0.7239(8) 0.9069(4) 0.3339(5) 0.2546 1.0000 Uani D U . . . .
C34 C 0.6722(10) 0.6813(5) 0.2773(4) 0.1644 1.0000 Uani . U . . . .
C35 C 0.7841(7) 0.6732(3) 0.2941(4) 0.1431 1.0000 Uani D U . . . .
C36 C 0.8609(11) 0.6649(4) 0.2568(4) 0.1998 1.0000 Uani D U . . . .
C37 C 0.9666(9) 0.6575(4) 0.2751(4) 0.2108 1.0000 Uani D U . . . .
O38 O 1.0404(11) 0.6477(4) 0.2398(5) 0.4747 1.0000 Uani D U . . . .
C39 C 0.9860(7) 0.6582(3) 0.3339(5) 0.1643 1.0000 Uani D U . . . .
C40 C 0.9091(7) 0.6675(3) 0.3721(3) 0.1149 1.0000 Uani D U . . . .
C41 C 0.8041(6) 0.6752(3) 0.3541(3) 0.1045 1.0000 Uani D U . . . .
O42 O 0.7338(4) 0.6818(2) 0.3883(2) 0.1171 1.0000 Uani D U . . . .
C43 C 0.9241(6) 0.6691(3) 0.4333(4) 0.1048 1.0000 Uani . U . . . .
C44 C 0.9149(6) 0.7320(3) 0.4771(3) 0.0980 1.0000 Uani . U . . . .
C45 C 0.9852(6) 0.7738(4) 0.4771(3) 0.1105 1.0000 Uani . U . . . .
C46 C 0.9807(5) 0.8332(3) 0.5124(3) 0.1127 1.0000 Uani D U . . . .
C47 C 0.8960(7) 0.8480(3) 0.5490(3) 0.1072 1.0000 Uani . U . . . .
C48 C 0.8226(6) 0.8058(4) 0.5508(3) 0.1059 1.0000 Uani . U . . . .
C49 C 0.8343(6) 0.7471(3) 0.5151(3) 0.0936 1.0000 Uani D U . . . .
C50 C 1.0639(4) 0.8786(2) 0.5139(3) 0.1399 1.0000 Uani D U . . . .
C51 C 1.1138(9) 0.8629(5) 0.4556(4) 0.1881 0.6747 Uani D U . . 1 .
C52 C 1.1445(7) 0.8797(5) 0.5591(6) 0.1514 0.6747 Uani D U . . 1 .
C53 C 1.0180(7) 0.9390(3) 0.5286(6) 0.1406 0.6747 Uani D U . . 1 .
O23 O 0.5096(5) 0.7091(3) 0.3626(3) 0.1760 1.0000 Uani D U . . . .
H111 H 0.0742 0.5001 0.6047 0.1541 0.5984 Uiso . . . . 21 .
H112 H -0.0213 0.5181 0.5735 0.1539 0.5984 Uiso . . . . 21 .
H121 H 0.1756 0.5590 0.5669 0.1400 0.5984 Uiso . . . . 21 .
H122 H 0.1337 0.5001 0.5208 0.1402 0.5984 Uiso . . . . 21 .
H221 H 0.3756 0.7336 0.3324 0.1971 0.6064 Uiso . . . . 21 .
H222 H 0.4235 0.6769 0.2879 0.1972 0.6064 Uiso . . . . 21 .
H1101 H -0.0707 0.6493 0.9574 0.2371 1.0000 Uiso . . . . . .
H1102 H -0.0936 0.6981 0.9290 0.2372 1.0000 Uiso . . . . . .
H1201 H 0.3751 0.4635 0.6940 0.2170 1.0000 Uiso . . . . . .
H1202 H 0.2643 0.4404 0.6656 0.2170 1.0000 Uiso . . . . . .
H1401 H 0.3833 0.9859 0.1933 0.1416 1.0000 Uiso . . . . . .
H1701 H 0.1393 0.9317 0.3237 0.2240 1.0000 Uiso . . . . . .
H311 H 0.8288 0.9323 0.4049 0.3910 0.4790 Uiso . . . . 4 .
H312 H 0.7783 0.9865 0.3930 0.3911 0.4790 Uiso . . . . 4 .
H313 H 0.7153 0.9500 0.4237 0.3910 0.4790 Uiso . . . . 4 .
H321 H 0.6044 0.9162 0.2787 0.3920 0.4790 Uiso . . . . 4 .
H322 H 0.6904 0.9659 0.2891 0.3920 0.4790 Uiso . . . . 4 .
H323 H 0.6087 0.9701 0.3379 0.3920 0.4790 Uiso . . . . 4 .
H1261 H 0.4070 0.9156 0.0324 0.1170 1.0000 Uiso . . . . . .
H1281 H 0.1444 0.9399 -0.0473 0.1512 1.0000 Uiso . . . . . .
H1301 H 0.1340 0.8828 0.0896 0.1317 1.0000 Uiso . . . . . .
H1421 H 0.6901 1.0034 0.1937 0.1547 1.0000 Uiso . . . . . .
H1441 H 0.5495 0.8537 0.0916 0.1545 1.0000 Uiso . . . . . .
H1541 H 0.4751 0.7992 0.1480 0.1457 1.0000 Uiso . . . . . .
H1561 H 0.4037 0.6383 0.0363 0.1923 1.0000 Uiso . . . . . .
H1581 H 0.2588 0.7810 0.0237 0.1555 1.0000 Uiso . . . . . .
H1721 H 0.3315 0.8253 0.2072 0.2243 1.0000 Uiso . . . . . .
H821 H 0.4225 0.5901 0.4457 0.1120 1.0000 Uiso . . . . . .
H841 H 0.3934 0.5955 0.6082 0.1147 1.0000 Uiso . . . . . .
H861 H 0.3601 0.4434 0.4766 0.1311 1.0000 Uiso . . . . . .
H901 H 0.4547 0.7793 0.6231 0.1377 1.0000 Uiso . . . . . .
H902 H 0.3627 0.7773 0.5783 0.1385 1.0000 Uiso . . . . . .
H911 H 0.3207 0.8367 0.6719 0.1453 1.0000 Uiso . . . . . .
H912 H 0.3289 0.7780 0.6896 0.1453 1.0000 Uiso . . . . . .
H941 H 0.2144 0.8432 0.7453 0.1266 1.0000 Uiso . . . . . .
H951 H 0.0761 0.8765 0.8074 0.1313 1.0000 Uiso . . . . . .
H971 H -0.1125 0.7852 0.6801 0.1104 1.0000 Uiso . . . . . .
H981 H 0.0224 0.7541 0.6177 0.1074 1.0000 Uiso . . . . . .
H1001 H -0.0676 0.9269 0.8336 0.1553 1.0000 Uiso . . . . . .
H1002 H -0.0641 0.8789 0.8642 0.1551 1.0000 Uiso . . . . . .
H1011 H -0.2072 0.9487 0.8941 0.1761 1.0000 Uiso . . . . . .
H1012 H -0.2550 0.9121 0.8323 0.1759 1.0000 Uiso . . . . . .
H1031 H -0.3309 0.9271 0.9429 0.2043 1.0000 Uiso . . . . . .
H1032 H -0.3940 0.8830 0.8896 0.2042 1.0000 Uiso . . . . . .
H1041 H -0.4166 0.8644 0.9803 0.2042 1.0000 Uiso . . . . . .
H1042 H -0.3048 0.8371 0.9691 0.2042 1.0000 Uiso . . . . . .
H1061 H -0.5063 0.7732 0.9615 0.2063 1.0000 Uiso . . . . . .
H1062 H -0.4733 0.7177 0.9061 0.2059 1.0000 Uiso . . . . . .
H1071 H -0.3542 0.7681 1.0068 0.2282 1.0000 Uiso . . . . . .
H1072 H -0.4070 0.7043 0.9877 0.2281 1.0000 Uiso . . . . . .
H1091 H -0.2043 0.7092 1.0094 0.2570 1.0000 Uiso . . . . . .
H1092 H -0.2516 0.6461 0.9733 0.2571 1.0000 Uiso . . . . . .
H1131 H 0.0517 0.6379 0.8943 0.1674 1.0000 Uiso . . . . . .
H1141 H 0.1786 0.5954 0.8244 0.1632 1.0000 Uiso . . . . . .
H1161 H -0.0393 0.4973 0.7185 0.1713 1.0000 Uiso . . . . . .
H1171 H -0.1645 0.5462 0.7863 0.1773 1.0000 Uiso . . . . . .
H1191 H 0.2823 0.5557 0.7501 0.2020 1.0000 Uiso . . . . . .
H1192 H 0.2610 0.5008 0.7701 0.2024 1.0000 Uiso . . . . . .
H541 H 0.7571 0.8503 0.6284 0.1502 1.0000 Uiso . . . . . .
H542 H 0.6966 0.7919 0.5956 0.1504 1.0000 Uiso . . . . . .
H561 H 0.6917 0.9404 0.6204 0.2311 1.0000 Uiso . . . . . .
H591 H 0.4542 0.9363 0.5040 0.2970 1.0000 Uiso . . . . . .
H631 H 0.4030 0.8458 0.4306 0.2131 1.0000 Uiso . . . . . .
H632 H 0.4393 0.7863 0.4398 0.2130 1.0000 Uiso . . . . . .
H651 H 0.8625 0.6897 0.5767 0.1353 1.0000 Uiso . . . . . .
H652 H 0.8260 0.6309 0.5262 0.1351 1.0000 Uiso . . . . . .
H661 H 0.7412 0.6286 0.6066 0.1231 1.0000 Uiso . . . . . .
H662 H 0.6576 0.6496 0.5707 0.1230 1.0000 Uiso . . . . . .
H691 H 0.6004 0.6289 0.6553 0.1234 1.0000 Uiso . . . . . .
H701 H 0.4763 0.6380 0.7253 0.1272 1.0000 Uiso . . . . . .
H721 H 0.5221 0.8140 0.7831 0.1295 1.0000 Uiso . . . . . .
H731 H 0.6483 0.8027 0.7131 0.1335 1.0000 Uiso . . . . . .
H751 H 0.4292 0.8052 0.8585 0.1584 1.0000 Uiso . . . . . .
H752 H 0.3537 0.8026 0.8054 0.1584 1.0000 Uiso . . . . . .
H761 H 0.2669 0.8102 0.8939 0.1473 1.0000 Uiso . . . . . .
H762 H 0.3086 0.7454 0.8847 0.1472 1.0000 Uiso . . . . . .
H13 H -0.2714 0.7661 0.8360 0.2023 1.0000 Uiso . . . . . .
H12 H -0.3117 0.7073 0.7894 0.2021 1.0000 Uiso . . . . . .
H11 H -0.2719 0.7063 0.8495 0.2022 1.0000 Uiso . . . . . .
H31 H -0.2073 0.6472 0.7232 0.1184 1.0000 Uiso . . . . . .
H51 H 0.0931 0.6713 0.7356 0.1091 1.0000 Uiso . . . . . .
H71 H -0.0904 0.7673 0.8605 0.1317 1.0000 Uiso . . . . . .
H261 H 0.7408 0.7888 0.2782 0.2300 1.0000 Uiso . . . . . .
H281 H 0.5752 0.8999 0.4056 0.2340 1.0000 Uiso . . . . . .
H341 H 0.6653 0.6729 0.2358 0.2071 1.0000 Uiso . . . . . .
H342 H 0.6290 0.6523 0.2873 0.2071 1.0000 Uiso . . . . . .
H361 H 0.8455 0.6658 0.2197 0.2372 1.0000 Uiso . . . . . .
H391 H 1.0520 0.6521 0.3454 0.1984 1.0000 Uiso . . . . . .
H431 H 0.9924 0.6539 0.4371 0.1320 1.0000 Uiso . . . . . .
H432 H 0.8733 0.6437 0.4413 0.1323 1.0000 Uiso . . . . . .
H451 H 1.0399 0.7641 0.4522 0.1295 1.0000 Uiso . . . . . .
H471 H 0.8868 0.8878 0.5723 0.1355 1.0000 Uiso . . . . . .
H511 H 1.1350 0.8975 0.4480 0.2971 0.6747 Uiso . . . . 1 .
H512 H 1.1780 0.8401 0.4573 0.2970 0.6747 Uiso . . . . 1 .
H513 H 1.0712 0.8382 0.4264 0.2970 0.6747 Uiso . . . . 1 .
H521 H 1.1910 0.9143 0.5670 0.2381 0.6747 Uiso . . . . 1 .
H522 H 1.1078 0.8865 0.5988 0.2379 0.6747 Uiso . . . . 1 .
H523 H 1.1809 0.8434 0.5497 0.2380 0.6747 Uiso . . . . 1 .
H531 H 1.0462 0.9600 0.5042 0.2130 0.6747 Uiso . . . . 1 .
H532 H 1.0304 0.9612 0.5675 0.2129 0.6747 Uiso . . . . 1 .
H533 H 0.9430 0.9361 0.5218 0.2131 0.6747 Uiso . . . . 1 .
H331 H 0.8532 0.9196 0.2881 0.3119 0.4790 Uiso . . . . 4 .
H332 H 0.8657 0.8643 0.3065 0.3119 0.4790 Uiso . . . . 4 .
H333 H 0.7957 0.8617 0.2540 0.3119 0.4790 Uiso . . . . 4 .
H1034 H 0.8736 0.9420 0.3521 0.3224 0.5210 Uiso . . . . 3 .
H1035 H 0.8410 0.9114 0.3957 0.3224 0.5210 Uiso . . . . 3 .
H1036 H 0.8744 0.8739 0.3340 0.3224 0.5210 Uiso . . . . 3 .
H324 H 0.6855 0.9764 0.3041 0.3291 0.4790 Uiso . . . . 4 .
H325 H 0.5933 0.9567 0.3325 0.3291 0.4790 Uiso . . . . 4 .
H326 H 0.6250 0.9195 0.2704 0.3291 0.4790 Uiso . . . . 4 .
H1033 H 0.7053 0.9983 0.3662 0.3231 0.5210 Uiso . . . . 3 .
H1034 H 0.6696 0.9687 0.4101 0.3231 0.5210 Uiso . . . . 3 .
H1035 H 0.6010 0.9653 0.3569 0.3231 0.5210 Uiso . . . . 3 .
H1052 H 1.2174 0.8760 0.4959 0.1593 0.3253 Uiso . . . . 2 .
H1053 H 1.1851 0.8263 0.5194 0.1593 0.3253 Uiso . . . . 2 .
H1054 H 1.1583 0.8213 0.4560 0.1593 0.3253 Uiso . . . . 2 .
H1055 H 1.0854 0.9418 0.4758 0.1907 0.3253 Uiso . . . . 2 .
H1056 H 0.9708 0.9331 0.4866 0.1907 0.3253 Uiso . . . . 2 .
H1057 H 1.0259 0.8873 0.4358 0.1907 0.3253 Uiso . . . . 2 .
H1058 H 1.1286 0.9500 0.5779 0.2226 0.3253 Uiso . . . . 2 .
H1059 H 1.0142 0.9413 0.5891 0.2226 0.3253 Uiso . . . . 2 .
H1060 H 1.0960 0.9005 0.6016 0.2226 0.3253 Uiso . . . . 2 .
H1018 H 0.2545 0.5851 0.3338 0.1488 0.4016 Uiso . . . . 22 .
H1019 H 0.1678 0.5379 0.3891 0.1263 0.4016 Uiso . . . . 22 .
H1021 H 0.1735 0.6916 0.5286 0.1333 0.4016 Uiso . . . . 22 .
H1022 H 0.2702 0.7359 0.4585 0.1600 0.4016 Uiso . . . . 22 .
H141 H 0.1379 0.5262 0.4138 0.1422 0.5984 Uiso . . . . 21 .
H142 H 0.2374 0.5751 0.3601 0.1530 0.5984 Uiso . . . . 21 .
H144 H 0.2295 0.7249 0.5066 0.1630 0.5984 Uiso . . . . 21 .
H145 H 0.1289 0.6697 0.5557 0.1497 0.5984 Uiso . . . . 21 .
H1013 H 0.1155 0.5319 0.5719 0.1412 0.4016 Uiso . . . . 22 .
H1014 H 0.0031 0.5408 0.5557 0.1412 0.4016 Uiso . . . . 22 .
H1015 H 0.1619 0.6232 0.5655 0.1699 0.4016 Uiso . . . . 22 .
H1016 H 0.0491 0.6352 0.5530 0.1699 0.4016 Uiso . . . . 22 .
H211 H 0.3789 0.6237 0.3582 0.2063 0.5984 Uiso . . . . 21 .
H212 H 0.2842 0.6379 0.3266 0.2063 0.5984 Uiso . . . . 21 .
H1023 H 0.3946 0.6223 0.3378 0.2481 0.4016 Uiso . . . . 22 .
H1024 H 0.3340 0.6357 0.2888 0.2481 0.4016 Uiso . . . . 22 .
H1025 H 0.4400 0.7040 0.2899 0.2502 0.4016 Uiso . . . . 22 .
H1026 H 0.5034 0.6489 0.2867 0.2502 0.4016 Uiso . . . . 22 .
H891 H 0.3430 0.6819 0.6165 0.1040 1.0000 Uiso . . . . . .
H1211 H 0.3013 0.5470 0.6512 0.1666 1.0000 Uiso . . . . . .
H101 H 0.0975 0.6124 0.6539 0.1407 0.5984 Uiso . . . . . .
H771 H 0.2132 0.7152 0.7905 0.1316 1.0000 Uiso . . . . . .
H1681 H 0.1925 0.9603 0.1738 0.1383 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.09(5)
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
C11 . C12 . 1.498(18) yes
C11 . N10 . 1.473(14) yes
C11 . H111 . 0.995 no
C11 . H112 . 0.962 no
C12 . O13 . 1.444(17) yes
C12 . H121 . 0.970 no
C12 . H122 . 0.981 no
O13 . C14 . 1.365(19) yes
C14 . C15 . 1.368(18) yes
C14 . C19 . 1.38(2) yes
C15 . C16 . 1.37(2) yes
C15 . H145 . 1.019 no
C16 . C17 . 1.37(2) yes
C16 . H144 . 0.974 no
C17 . C18 . 1.43(2) yes
C17 . O20 . 1.373(17) yes
C18 . C19 . 1.45(2) yes
C18 . H142 . 0.973 no
C19 . H141 . 1.008 no
O20 . C21 . 1.30(2) yes
C21 . C22 . 1.63(2) yes
C21 . H211 . 0.949 no
C21 . H212 . 1.005 no
C22 . O23 . 1.506(19) yes
C22 . H221 . 0.935 no
C22 . H222 . 1.043 no
C1011 . C1012 . 1.53(3) yes
C1011 . N10 . 1.54(2) yes
C1011 . H1013 . 0.992 no
C1011 . H1014 . 0.903 no
C1012 . O1013 . 1.42(3) yes
C1012 . H1015 . 0.992 no
C1012 . H1016 . 0.964 no
O1013 . C1014 . 1.35(2) yes
C1014 . C1015 . 1.42(3) yes
C1014 . C1019 . 1.41(3) yes
C1015 . C1016 . 1.35(3) yes
C1015 . H1021 . 1.012 no
C1016 . C1017 . 1.40(3) yes
C1016 . H1022 . 0.962 no
C1017 . C1018 . 1.41(3) yes
C1017 . O1020 . 1.44(2) yes
C1018 . C1019 . 1.37(3) yes
C1018 . H1018 . 0.937 no
C1019 . H1019 . 0.969 no
O1020 . C1021 . 1.38(3) yes
C1021 . C1022 . 1.34(3) yes
C1021 . H1023 . 1.020 no
C1021 . H1024 . 0.937 no
C1022 . O23 . 1.40(3) yes
C1022 . H1025 . 0.927 no
C1022 . H1026 . 0.995 no
C141 . C140 . 1.402(9) yes
C141 . C142 . 1.365(10) yes
C141 . C145 . 1.476(4) yes
C171 . C170 . 1.375(12) yes
C171 . C172 . 1.401(12) yes
C171 . C177 . 1.470(4) yes
C110 . C109 . 1.514(12) yes
C110 . O111 . 1.423(11) yes
C110 . H1101 . 0.985 no
C110 . H1102 . 0.978 no
C120 . C119 . 1.600(15) yes
C120 . N121 . 1.484(12) yes
C120 . H1201 . 0.991 no
C120 . H1202 . 0.961 no
C140 . C139 . 1.372(10) yes
C140 . H1401 . 0.931 no
C170 . C169 . 1.323(11) yes
C170 . H1701 . 0.946 no
Na182 . O123 2_666 2.333(6) yes
Na182 . O88 . 2.293(6) yes
Na182 . O62 . 2.279(6) yes
Na182 . O64 . 2.569(6) yes
Na182 . O42 . 2.273(6) yes
O79 . C78 . 1.236(8) yes
O9 . C8 . 1.229(8) yes
O123 . C122 . 1.222(8) yes
C1031 . C30 . 1.575(5) yes
C1031 . H1033 . 0.964 no
C1031 . H1034 . 0.987 no
C1031 . H1035 . 0.906 no
C1032 . C30 . 1.570(6) yes
C1033 . C30 . 1.577(5) yes
C1033 . H1034 . 0.959 no
C1033 . H1035 . 0.905 no
C1033 . H1036 . 1.017 no
C1051 . C50 . 1.511(5) yes
C1051 . H1052 . 0.961 no
C1051 . H1053 . 0.995 no
C1051 . H1054 . 0.920 no
C1052 . C50 . 1.509(5) yes
C1052 . H1058 . 0.942 no
C1052 . H1059 . 1.000 no
C1052 . H1060 . 0.955 no
C1053 . C50 . 1.510(5) yes
C1053 . H1055 . 0.964 no
C1053 . H1056 . 0.944 no
C1053 . H1057 . 0.966 no
F1160 . C159 . 1.321(5) yes
F1161 . C159 . 1.325(5) yes
F1162 . C159 . 1.323(5) yes
F1164 . C163 . 1.344(5) yes
F1165 . C163 . 1.342(5) yes
F1166 . C163 . 1.341(5) yes
F1132 . C131 . 1.317(5) yes
F1133 . C131 . 1.308(5) yes
F1134 . C131 . 1.316(5) yes
F1174 . C173 . 1.311(5) yes
F1175 . C173 . 1.318(5) yes
F1176 . C173 . 1.308(5) yes
F1178 . C177 . 1.383(5) yes
F1179 . C177 . 1.405(5) yes
F1180 . C177 . 1.398(5) yes
F138 . C135 . 1.359(5) yes
F1136 . C135 . 1.359(5) yes
F1137 . C135 . 1.360(5) yes
F1138 . C135 . 1.361(5) yes
F1146 . C145 . 1.357(5) yes
F1147 . C145 . 1.353(5) yes
F1148 . C145 . 1.356(5) yes
F1150 . C149 . 1.336(5) yes
F1151 . C149 . 1.327(5) yes
F1152 . C149 . 1.336(5) yes
C31 . C30 . 1.571(5) yes
C31 . H311 . 1.020 no
C31 . H312 . 0.957 no
C31 . H313 . 0.929 no
C32 . C30 . 1.574(5) yes
C32 . H321 . 0.963 no
C32 . H322 . 0.974 no
C32 . H323 . 1.001 no
C32 . H324 . 0.958 no
C32 . H325 . 0.973 no
C32 . H326 . 0.933 no
C33 . C30 . 1.577(5) yes
C33 . H331 . 0.953 no
C33 . H332 . 0.933 no
C33 . H333 . 1.002 no
C155 . C159 . 1.632(4) yes
C155 . C154 . 1.380(10) yes
C155 . C156 . 1.399(11) yes
B124 . C125 . 1.714(13) yes
B124 . C139 . 1.686(12) yes
B124 . C153 . 1.655(13) yes
B124 . C167 . 1.701(12) yes
C125 . C126 . 1.380(9) yes
C125 . C130 . 1.388(9) yes
C126 . C127 . 1.412(9) yes
C126 . H1261 . 0.944 no
C127 . C128 . 1.397(9) yes
C127 . C131 . 1.526(4) yes
C128 . C129 . 1.377(9) yes
C128 . H1281 . 0.951 no
C129 . C130 . 1.383(9) yes
C129 . C135 . 1.581(3) yes
C130 . H1301 . 0.947 no
C131 . F132 . 1.314(5) yes
C131 . F133 . 1.317(5) yes
C131 . F134 . 1.316(5) yes
C135 . F136 . 1.361(5) yes
C135 . F137 . 1.359(5) yes
C139 . C144 . 1.411(10) yes
C142 . C143 . 1.388(10) yes
C142 . H1421 . 0.939 no
C143 . C144 . 1.430(10) yes
C143 . C149 . 1.568(4) yes
C144 . H1441 . 0.936 no
C153 . C154 . 1.422(10) yes
C153 . C158 . 1.407(10) yes
C154 . H1541 . 0.907 no
C156 . C157 . 1.397(12) yes
C156 . H1561 . 0.971 no
C157 . C158 . 1.404(11) yes
C157 . C163 . 1.494(4) yes
C158 . H1581 . 0.918 no
C163 . F164 . 1.344(5) yes
C163 . F165 . 1.340(5) yes
C163 . F166 . 1.341(5) yes
C167 . C168 . 1.414(10) yes
C167 . C172 . 1.360(11) yes
C168 . C169 . 1.419(9) yes
C168 . H1681 . 0.957 no
C169 . C173 . 1.641(4) yes
C172 . H1721 . 0.955 no
O80 . N81 . 1.321(8) yes
N81 . C82 . 1.348(9) yes
N81 . C86 . 1.337(10) yes
C82 . C83 . 1.356(9) yes
C82 . H821 . 0.927 no
C83 . C84 . 1.363(10) yes
C83 . C87 . 1.520(10) yes
C84 . C85 . 1.422(10) yes
C84 . H841 . 0.918 no
C85 . C86 . 1.395(11) yes
C85 . C122 . 1.502(11) yes
C86 . H861 . 0.935 no
C87 . O88 . 1.236(8) yes
C87 . N89 . 1.313(8) yes
N89 . C90 . 1.453(9) yes
N89 . H891 . 0.978 no
C90 . C91 . 1.498(10) yes
C90 . H901 . 0.979 no
C90 . H902 . 0.990 no
C91 . O92 . 1.445(8) yes
C91 . H911 . 0.982 no
C91 . H912 . 0.968 no
O92 . C93 . 1.381(8) yes
C93 . C94 . 1.373(10) yes
C93 . C98 . 1.402(10) yes
C94 . C95 . 1.405(10) yes
C94 . H941 . 0.928 no
C95 . C96 . 1.393(10) yes
C95 . H951 . 0.926 no
C96 . C97 . 1.388(10) yes
C96 . O99 . 1.384(8) yes
C97 . C98 . 1.359(9) yes
C97 . H971 . 0.929 no
C98 . H981 . 0.947 no
O99 . C100 . 1.435(8) yes
C100 . C101 . 1.502(10) yes
C100 . H1001 . 0.967 no
C100 . H1002 . 1.001 no
C101 . O102 . 1.423(10) yes
C101 . H1011 . 0.993 no
C101 . H1012 . 0.945 no
O102 . C103 . 1.416(10) yes
C103 . C104 . 1.492(12) yes
C103 . H1031 . 1.015 no
C103 . H1032 . 0.967 no
C104 . O105 . 1.390(10) yes
C104 . H1041 . 0.998 no
C104 . H1042 . 0.969 no
O105 . C106 . 1.459(11) yes
C106 . C107 . 1.493(12) yes
C106 . H1061 . 0.994 no
C106 . H1062 . 0.987 no
C107 . O108 . 1.421(10) yes
C107 . H1071 . 0.957 no
C107 . H1072 . 0.985 no
O108 . C109 . 1.434(11) yes
C109 . H1091 . 1.021 no
C109 . H1092 . 0.943 no
O111 . C112 . 1.410(12) yes
C112 . C113 . 1.349(14) yes
C112 . C117 . 1.379(14) yes
C113 . C114 . 1.406(13) yes
C113 . H1131 . 0.947 no
C114 . C115 . 1.376(14) yes
C114 . H1141 . 0.944 no
C115 . C116 . 1.402(14) yes
C115 . O118 . 1.430(12) yes
C116 . C117 . 1.376(13) yes
C116 . H1161 . 0.915 no
C117 . H1171 . 0.938 no
O118 . C119 . 1.448(15) yes
C119 . H1191 . 0.942 no
C119 . H1192 . 0.957 no
N121 . C122 . 1.363(10) yes
N121 . H1211 . 0.952 no
C54 . C55 . 1.526(11) yes
C54 . C48 . 1.529(11) yes
C54 . H541 . 0.963 no
C54 . H542 . 0.973 no
C55 . C56 . 1.366(11) yes
C55 . C61 . 1.465(11) yes
C56 . C57 . 1.449(14) yes
C56 . H561 . 0.930 no
C57 . O58 . 1.146(11) yes
C57 . C59 . 1.499(15) yes
C59 . C60 . 1.345(13) yes
C59 . H591 . 0.926 no
C60 . C61 . 1.494(12) yes
C60 . C63 . 1.493(15) yes
C61 . O62 . 1.211(7) yes
C63 . C29 . 1.541(17) yes
C63 . H631 . 0.960 no
C63 . H632 . 0.970 no
O64 . C65 . 1.458(8) yes
O64 . C49 . 1.401(9) yes
C65 . C66 . 1.500(10) yes
C65 . H651 . 0.988 no
C65 . H652 . 0.972 no
C66 . O67 . 1.437(8) yes
C66 . H661 . 0.984 no
C66 . H662 . 0.964 no
O67 . C68 . 1.383(7) yes
C68 . C69 . 1.374(9) yes
C68 . C73 . 1.414(9) yes
C69 . C70 . 1.394(9) yes
C69 . H691 . 0.929 no
C70 . C71 . 1.380(9) yes
C70 . H701 . 0.953 no
C71 . C72 . 1.401(10) yes
C71 . O74 . 1.387(8) yes
C72 . C73 . 1.375(9) yes
C72 . H721 . 0.940 no
C73 . H731 . 0.930 no
O74 . C75 . 1.423(9) yes
C75 . C76 . 1.483(10) yes
C75 . H751 . 0.972 no
C75 . H752 . 0.984 no
C76 . N77 . 1.506(9) yes
C76 . H761 . 0.959 no
C76 . H762 . 0.974 no
N77 . C78 . 1.340(9) yes
N77 . H771 . 0.965 no
C78 . C6 . 1.466(11) yes
C1 . N2 . 1.485(10) yes
C1 . H13 . 0.934 no
C1 . H12 . 0.956 no
C1 . H11 . 0.977 no
N2 . C3 . 1.357(9) yes
N2 . C7 . 1.331(9) yes
C3 . C4 . 1.364(9) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.356(9) yes
C4 . C8 . 1.534(11) yes
C5 . C6 . 1.421(10) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.367(10) yes
C7 . H71 . 0.944 no
C8 . N10 . 1.325(9) yes
N10 . H101 . 0.951 no
C24 . C25 . 1.408(16) yes
C24 . C29 . 1.380(16) yes
C24 . O23 . 1.353(13) yes
C25 . C26 . 1.403(15) yes
C25 . C34 . 1.616(16) yes
C26 . C27 . 1.391(17) yes
C26 . H261 . 0.922 no
C27 . C28 . 1.456(18) yes
C27 . C30 . 1.567(4) yes
C28 . C29 . 1.393(17) yes
C28 . H281 . 0.955 no
C34 . C35 . 1.547(14) yes
C34 . H341 . 0.969 no
C34 . H342 . 0.992 no
C35 . C36 . 1.338(12) yes
C35 . C41 . 1.475(11) yes
C36 . C37 . 1.476(15) yes
C36 . H361 . 0.935 no
C37 . O38 . 1.275(13) yes
C37 . C39 . 1.455(13) yes
C39 . C40 . 1.352(11) yes
C39 . H391 . 0.932 no
C40 . C41 . 1.469(11) yes
C40 . C43 . 1.497(11) yes
C41 . O42 . 1.228(7) yes
C43 . C44 . 1.545(11) yes
C43 . H431 . 0.983 no
C43 . H432 . 0.968 no
C44 . C45 . 1.362(10) yes
C44 . C49 . 1.385(10) yes
C45 . C46 . 1.408(10) yes
C45 . H451 . 0.926 no
C46 . C47 . 1.405(10) yes
C46 . C50 . 1.531(4) yes
C47 . C48 . 1.409(11) yes
C47 . H471 . 0.948 no
C48 . C49 . 1.403(10) yes
C50 . C51 . 1.509(5) yes
C50 . C52 . 1.511(5) yes
C50 . C53 . 1.508(5) yes
C51 . H511 . 0.955 no
C51 . H512 . 1.014 no
C51 . H513 . 0.938 no
C52 . H521 . 0.993 no
C52 . H522 . 1.056 no
C52 . H523 . 0.957 no
C53 . H531 . 0.979 no
C53 . H532 . 0.937 no
C53 . H533 . 0.990 no
H321 . H326 . 0.366 no
H322 . H324 . 0.377 no
H323 . H325 . 0.364 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
C12 . C11 . N10 . 108.0(8) yes
C12 . C11 . H111 . 106.7 no
N10 . C11 . H111 . 111.7 no
C12 . C11 . H112 . 108.6 no
N10 . C11 . H112 . 112.9 no
H111 . C11 . H112 . 108.8 no
C11 . C12 . O13 . 108.4(8) yes
C11 . C12 . H121 . 107.3 no
O13 . C12 . H121 . 113.1 no
C11 . C12 . H122 . 108.4 no
O13 . C12 . H122 . 111.2 no
H121 . C12 . H122 . 108.2 no
C12 . O13 . C14 . 111.2(7) yes
O13 . C14 . C15 . 120.3(17) yes
O13 . C14 . C19 . 120.2(9) yes
C15 . C14 . C19 . 118.9(17) yes
C14 . C15 . C16 . 120.6(17) yes
C14 . C15 . H145 . 108.3 no
C16 . C15 . H145 . 131.0 no
C15 . C16 . C17 . 122.0(15) yes
C15 . C16 . H144 . 115.7 no
C17 . C16 . H144 . 122.2 no
C16 . C17 . C18 . 121.1(10) yes
C16 . C17 . O20 . 117.6(8) yes
C18 . C17 . O20 . 121.2(6) yes
C17 . C18 . C19 . 114.1(14) yes
C17 . C18 . H142 . 123.6 no
C19 . C18 . H142 . 122.3 no
C18 . C19 . C14 . 123.2(15) yes
C18 . C19 . H141 . 117.2 no
C14 . C19 . H141 . 119.5 no
C17 . O20 . C21 . 112.0(6) yes
O20 . C21 . C22 . 107.3(8) yes
O20 . C21 . H211 . 116.6 no
C22 . C21 . H211 . 110.7 no
O20 . C21 . H212 . 109.5 no
C22 . C21 . H212 . 107.4 no
H211 . C21 . H212 . 105.1 no
C21 . C22 . O23 . 108.2(8) yes
C21 . C22 . H221 . 114.6 no
O23 . C22 . H221 . 112.8 no
C21 . C22 . H222 . 109.5 no
O23 . C22 . H222 . 105.9 no
H221 . C22 . H222 . 105.6 no
C1012 . C1011 . N10 . 114.0(13) yes
C1012 . C1011 . H1013 . 107.6 no
N10 . C1011 . H1013 . 104.2 no
C1012 . C1011 . H1014 . 111.7 no
N10 . C1011 . H1014 . 109.3 no
H1013 . C1011 . H1014 . 109.8 no
C1011 . C1012 . O1013 . 110.0(13) yes
C1011 . C1012 . H1015 . 109.5 no
O1013 . C1012 . H1015 . 109.8 no
C1011 . C1012 . H1016 . 107.8 no
O1013 . C1012 . H1016 . 114.7 no
H1015 . C1012 . H1016 . 104.9 no
C1012 . O1013 . C1014 . 110.2(13) yes
O1013 . C1014 . C1015 . 131.3(17) yes
O1013 . C1014 . C1019 . 108.7(16) yes
C1015 . C1014 . C1019 . 120.1(8) yes
C1014 . C1015 . C1016 . 120.1(8) yes
C1014 . C1015 . H1021 . 116.6 no
C1016 . C1015 . H1021 . 123.2 no
C1015 . C1016 . C1017 . 120.3(8) yes
C1015 . C1016 . H1022 . 138.8 no
C1017 . C1016 . H1022 . 100.7 no
C1016 . C1017 . C1018 . 120.1(8) yes
C1016 . C1017 . O1020 . 118.6(17) yes
C1018 . C1017 . O1020 . 121.3(17) yes
C1017 . C1018 . C1019 . 119.9(8) yes
C1017 . C1018 . H1018 . 120.7 no
C1019 . C1018 . H1018 . 119.4 no
C1014 . C1019 . C1018 . 119.6(8) yes
C1014 . C1019 . H1019 . 118.7 no
C1018 . C1019 . H1019 . 121.6 no
C1017 . O1020 . C1021 . 105.7(14) yes
O1020 . C1021 . C1022 . 109.0(15) yes
O1020 . C1021 . H1023 . 111.1 no
C1022 . C1021 . H1023 . 107.1 no
O1020 . C1021 . H1024 . 113.1 no
C1022 . C1021 . H1024 . 111.5 no
H1023 . C1021 . H1024 . 104.8 no
C1021 . C1022 . O23 . 109.3(15) yes
C1021 . C1022 . H1025 . 109.6 no
O23 . C1022 . H1025 . 112.8 no
C1021 . C1022 . H1026 . 110.5 no
O23 . C1022 . H1026 . 107.0 no
H1025 . C1022 . H1026 . 107.6 no
C140 . C141 . C142 . 121.8(5) yes
C140 . C141 . C145 . 120.0(5) yes
C142 . C141 . C145 . 118.2(5) yes
C170 . C171 . C172 . 121.4(5) yes
C170 . C171 . C177 . 119.5(6) yes
C172 . C171 . C177 . 119.1(5) yes
C109 . C110 . O111 . 107.0(9) yes
C109 . C110 . H1101 . 109.8 no
O111 . C110 . H1101 . 111.8 no
C109 . C110 . H1102 . 109.1 no
O111 . C110 . H1102 . 111.5 no
H1101 . C110 . H1102 . 107.5 no
C119 . C120 . N121 . 108.7(8) yes
C119 . C120 . H1201 . 107.3 no
N121 . C120 . H1201 . 111.0 no
C119 . C120 . H1202 . 109.3 no
N121 . C120 . H1202 . 109.0 no
H1201 . C120 . H1202 . 111.4 no
C141 . C140 . C139 . 121.1(5) yes
C141 . C140 . H1401 . 119.8 no
C139 . C140 . H1401 . 119.1 no
C171 . C170 . C169 . 119.4(6) yes
C171 . C170 . H1701 . 120.3 no
C169 . C170 . H1701 . 120.2 no
O123 2_666 Na182 . O88 . 96.1(2) yes
O123 2_666 Na182 . O62 . 165.0(3) yes
O88 . Na182 . O62 . 82.8(2) yes
O123 2_666 Na182 . O64 . 91.9(2) yes
O88 . Na182 . O64 . 100.6(2) yes
O62 . Na182 . O64 . 73.73(19) yes
O123 2_666 Na182 . O42 . 92.3(2) yes
O88 . Na182 . O42 . 171.6(2) yes
O62 . Na182 . O42 . 89.3(2) yes
O64 . Na182 . O42 . 79.5(2) yes
Na182 2_666 O123 . C122 . 170.3(7) yes
C30 . C1031 . H1033 . 108.7 no
C30 . C1031 . H1034 . 107.7 no
H1033 . C1031 . H1034 . 105.3 no
C30 . C1031 . H1035 . 112.7 no
H1033 . C1031 . H1035 . 112.1 no
H1034 . C1031 . H1035 . 110.0 no
C30 . C1033 . H1034 . 110.3 no
C30 . C1033 . H1035 . 114.2 no
H1034 . C1033 . H1035 . 112.6 no
C30 . C1033 . H1036 . 108.2 no
H1034 . C1033 . H1036 . 103.4 no
H1035 . C1033 . H1036 . 107.5 no
C50 . C1051 . H1052 . 110.8 no
C50 . C1051 . H1053 . 108.8 no
H1052 . C1051 . H1053 . 104.9 no
C50 . C1051 . H1054 . 112.7 no
H1052 . C1051 . H1054 . 111.1 no
H1053 . C1051 . H1054 . 108.1 no
C50 . C1052 . H1058 . 113.4 no
C50 . C1052 . H1059 . 109.7 no
H1058 . C1052 . H1059 . 106.0 no
C50 . C1052 . H1060 . 112.5 no
H1058 . C1052 . H1060 . 109.7 no
H1059 . C1052 . H1060 . 105.0 no
C50 . C1053 . H1055 . 110.6 no
C50 . C1053 . H1056 . 111.9 no
H1055 . C1053 . H1056 . 108.8 no
C50 . C1053 . H1057 . 109.7 no
H1055 . C1053 . H1057 . 107.0 no
H1056 . C1053 . H1057 . 108.6 no
C30 . C31 . H311 . 108.1 no
C30 . C31 . H312 . 109.7 no
H311 . C31 . H312 . 105.7 no
C30 . C31 . H313 . 112.0 no
H311 . C31 . H313 . 108.2 no
H312 . C31 . H313 . 112.9 no
C30 . C32 . H321 . 110.6 no
C30 . C32 . H322 . 109.7 no
H321 . C32 . H322 . 110.9 no
C30 . C32 . H323 . 109.4 no
H321 . C32 . H323 . 108.3 no
H322 . C32 . H323 . 107.8 no
C30 . C32 . H324 . 109.6 no
H321 . C32 . H324 . 128.2 no
H322 . C32 . H324 . 22.5 no
H323 . C32 . H324 . 87.3 no
C30 . C32 . H325 . 108.7 no
H321 . C32 . H325 . 89.5 no
H322 . C32 . H325 . 125.4 no
H323 . C32 . H325 . 21.2 no
H324 . C32 . H325 . 106.9 no
C30 . C32 . H326 . 112.1 no
H321 . C32 . H326 . 22.2 no
H322 . C32 . H326 . 90.4 no
H323 . C32 . H326 . 124.9 no
H324 . C32 . H326 . 110.3 no
H325 . C32 . H326 . 109.0 no
C30 . C33 . H331 . 111.3 no
C30 . C33 . H332 . 113.6 no
H331 . C33 . H332 . 110.7 no
C30 . C33 . H333 . 109.3 no
H331 . C33 . H333 . 105.0 no
H332 . C33 . H333 . 106.5 no
C159 . C155 . C154 . 120.4(6) yes
C159 . C155 . C156 . 119.1(6) yes
C154 . C155 . C156 . 120.6(5) yes
C155 . C159 . F1161 . 106.32(7) yes
C155 . C159 . F1162 . 106.33(7) yes
F1161 . C159 . F1162 . 112.43(8) yes
C155 . C159 . F1160 . 106.32(8) yes
F1161 . C159 . F1160 . 112.43(6) yes
F1162 . C159 . F1160 . 112.42(6) yes
C125 . B124 . C139 . 109.6(7) yes
C125 . B124 . C153 . 108.3(7) yes
C139 . B124 . C153 . 111.8(7) yes
C125 . B124 . C167 . 111.2(7) yes
C139 . B124 . C167 . 106.2(6) yes
C153 . B124 . C167 . 109.8(7) yes
B124 . C125 . C126 . 119.3(6) yes
B124 . C125 . C130 . 121.6(6) yes
C126 . C125 . C130 . 119.0(5) yes
C125 . C126 . C127 . 120.2(5) yes
C125 . C126 . H1261 . 120.7 no
C127 . C126 . H1261 . 119.1 no
C126 . C127 . C128 . 119.6(4) yes
C126 . C127 . C131 . 120.8(4) yes
C128 . C127 . C131 . 119.6(5) yes
C127 . C128 . C129 . 119.7(5) yes
C127 . C128 . H1281 . 120.5 no
C129 . C128 . H1281 . 119.8 no
C128 . C129 . C130 . 120.2(5) yes
C128 . C129 . C135 . 123.1(5) yes
C130 . C129 . C135 . 116.7(4) yes
C125 . C130 . C129 . 121.3(5) yes
C125 . C130 . H1301 . 118.7 no
C129 . C130 . H1301 . 119.9 no
C127 . C131 . F132 . 111.04(8) yes
C127 . C131 . F133 . 111.05(6) yes
F132 . C131 . F133 . 107.87(5) yes
C127 . C131 . F134 . 111.04(7) yes
F132 . C131 . F134 . 107.85(6) yes
F133 . C131 . F134 . 107.84(6) yes
C129 . C135 . F138 . 107.76(5) yes
C129 . C135 . F136 . 107.75(5) yes
F138 . C135 . F136 . 111.13(8) yes
C129 . C135 . F137 . 107.75(6) yes
F138 . C135 . F137 . 111.12(8) yes
F136 . C135 . F137 . 111.14(5) yes
B124 . C139 . C140 . 119.7(7) yes
B124 . C139 . C144 . 122.5(7) yes
C140 . C139 . C144 . 117.8(5) yes
C141 . C142 . C143 . 119.2(5) yes
C141 . C142 . H1421 . 121.6 no
C143 . C142 . H1421 . 119.1 no
C142 . C143 . C144 . 119.3(5) yes
C142 . C143 . C149 . 122.3(5) yes
C144 . C143 . C149 . 118.3(5) yes
C143 . C144 . C139 . 120.7(5) yes
C143 . C144 . H1441 . 120.3 no
C139 . C144 . H1441 . 119.0 no
C141 . C145 . F1146 . 113.53(5) yes
C141 . C145 . F1148 . 113.53(8) yes
F1146 . C145 . F1148 . 105.12(6) yes
C141 . C145 . F1147 . 113.53(8) yes
F1146 . C145 . F1147 . 105.13(5) yes
F1148 . C145 . F1147 . 105.12(6) yes
C143 . C149 . F1150 . 107.80(7) yes
C143 . C149 . F1152 . 107.81(7) yes
F1150 . C149 . F1152 . 111.09(8) yes
C143 . C149 . F1151 . 107.82(6) yes
F1150 . C149 . F1151 . 111.07(6) yes
F1152 . C149 . F1151 . 111.08(6) yes
B124 . C153 . C154 . 119.3(7) yes
B124 . C153 . C158 . 122.6(7) yes
C154 . C153 . C158 . 118.0(6) yes
C153 . C154 . C155 . 120.9(5) yes
C153 . C154 . H1541 . 120.9 no
C155 . C154 . H1541 . 118.1 no
C155 . C156 . C157 . 119.7(5) yes
C155 . C156 . H1561 . 120.9 no
C157 . C156 . H1561 . 119.3 no
C156 . C157 . C158 . 120.0(5) yes
C156 . C157 . C163 . 119.0(6) yes
C158 . C157 . C163 . 121.0(5) yes
C153 . C158 . C157 . 120.8(6) yes
C153 . C158 . H1581 . 121.9 no
C157 . C158 . H1581 . 117.3 no
C157 . C163 . F164 . 110.33(6) yes
C157 . C163 . F165 . 110.33(7) yes
F164 . C163 . F165 . 108.61(6) yes
C157 . C163 . F166 . 110.33(8) yes
F164 . C163 . F166 . 108.60(7) yes
F165 . C163 . F166 . 108.59(6) yes
B124 . C167 . C168 . 121.0(7) yes
B124 . C167 . C172 . 120.9(7) yes
C168 . C167 . C172 . 117.5(5) yes
C167 . C168 . C169 . 120.1(5) yes
C167 . C168 . H1681 . 119.7 no
C169 . C168 . H1681 . 120.2 no
C168 . C169 . C170 . 120.8(5) yes
C168 . C169 . C173 . 117.0(5) yes
C170 . C169 . C173 . 122.0(6) yes
C171 . C172 . C167 . 120.6(6) yes
C171 . C172 . H1721 . 119.6 no
C167 . C172 . H1721 . 119.8 no
C169 . C173 . F1175 . 105.07(8) yes
C169 . C173 . F1174 . 105.05(7) yes
F1175 . C173 . F1174 . 113.49(7) yes
C169 . C173 . F1176 . 105.08(6) yes
F1175 . C173 . F1176 . 113.50(6) yes
F1174 . C173 . F1176 . 113.49(6) yes
C171 . C177 . F1179 . 109.87(6) yes
C171 . C177 . F1180 . 109.86(8) yes
F1179 . C177 . F1180 . 109.10(6) yes
C171 . C177 . F1178 . 109.85(9) yes
F1179 . C177 . F1178 . 109.07(6) yes
F1180 . C177 . F1178 . 109.08(6) yes
O80 . N81 . C82 . 123.0(8) yes
O80 . N81 . C86 . 117.0(8) yes
C82 . N81 . C86 . 119.9(8) yes
N81 . C82 . C83 . 121.4(8) yes
N81 . C82 . H821 . 118.7 no
C83 . C82 . H821 . 119.9 no
C82 . C83 . C84 . 121.0(7) yes
C82 . C83 . C87 . 116.6(7) yes
C84 . C83 . C87 . 122.4(7) yes
C83 . C84 . C85 . 118.3(7) yes
C83 . C84 . H841 . 121.3 no
C85 . C84 . H841 . 120.4 no
C84 . C85 . C86 . 117.8(8) yes
C84 . C85 . C122 . 125.5(8) yes
C86 . C85 . C122 . 116.6(8) yes
C85 . C86 . N81 . 121.5(8) yes
C85 . C86 . H861 . 116.9 no
N81 . C86 . H861 . 121.7 no
C83 . C87 . O88 . 118.6(7) yes
C83 . C87 . N89 . 116.1(7) yes
O88 . C87 . N89 . 125.3(7) yes
Na182 . O88 . C87 . 152.1(5) yes
C87 . N89 . C90 . 121.2(6) yes
C87 . N89 . H891 . 119.0 no
C90 . N89 . H891 . 119.8 no
N89 . C90 . C91 . 112.7(6) yes
N89 . C90 . H901 . 110.6 no
C91 . C90 . H901 . 109.4 no
N89 . C90 . H902 . 109.4 no
C91 . C90 . H902 . 105.1 no
H901 . C90 . H902 . 109.4 no
C90 . C91 . O92 . 106.8(6) yes
C90 . C91 . H911 . 111.1 no
O92 . C91 . H911 . 109.8 no
C90 . C91 . H912 . 105.9 no
O92 . C91 . H912 . 111.2 no
H911 . C91 . H912 . 111.8 no
C91 . O92 . C93 . 114.7(6) yes
O92 . C93 . C94 . 125.1(7) yes
O92 . C93 . C98 . 117.2(7) yes
C94 . C93 . C98 . 117.6(7) yes
C93 . C94 . C95 . 122.0(7) yes
C93 . C94 . H941 . 118.1 no
C95 . C94 . H941 . 119.9 no
C94 . C95 . C96 . 119.3(7) yes
C94 . C95 . H951 . 121.3 no
C96 . C95 . H951 . 119.4 no
C95 . C96 . C97 . 118.0(7) yes
C95 . C96 . O99 . 124.2(7) yes
C97 . C96 . O99 . 117.8(7) yes
C96 . C97 . C98 . 122.2(7) yes
C96 . C97 . H971 . 117.1 no
C98 . C97 . H971 . 120.7 no
C93 . C98 . C97 . 120.7(7) yes
C93 . C98 . H981 . 119.0 no
C97 . C98 . H981 . 120.3 no
C96 . O99 . C100 . 115.9(5) yes
O99 . C100 . C101 . 106.8(6) yes
O99 . C100 . H1001 . 111.5 no
C101 . C100 . H1001 . 114.4 no
O99 . C100 . H1002 . 107.4 no
C101 . C100 . H1002 . 110.0 no
H1001 . C100 . H1002 . 106.5 no
C100 . C101 . O102 . 110.1(7) yes
C100 . C101 . H1011 . 109.1 no
O102 . C101 . H1011 . 108.2 no
C100 . C101 . H1012 . 108.4 no
O102 . C101 . H1012 . 110.5 no
H1011 . C101 . H1012 . 110.5 no
C101 . O102 . C103 . 111.7(7) yes
O102 . C103 . C104 . 111.6(9) yes
O102 . C103 . H1031 . 108.9 no
C104 . C103 . H1031 . 111.0 no
O102 . C103 . H1032 . 109.7 no
C104 . C103 . H1032 . 108.0 no
H1031 . C103 . H1032 . 107.5 no
C103 . C104 . O105 . 107.2(8) yes
C103 . C104 . H1041 . 110.8 no
O105 . C104 . H1041 . 110.0 no
C103 . C104 . H1042 . 109.9 no
O105 . C104 . H1042 . 110.4 no
H1041 . C104 . H1042 . 108.5 no
C104 . O105 . C106 . 114.7(8) yes
O105 . C106 . C107 . 114.2(9) yes
O105 . C106 . H1061 . 106.5 no
C107 . C106 . H1061 . 109.3 no
O105 . C106 . H1062 . 108.0 no
C107 . C106 . H1062 . 109.0 no
H1061 . C106 . H1062 . 109.8 no
C106 . C107 . O108 . 109.1(8) yes
C106 . C107 . H1071 . 108.5 no
O108 . C107 . H1071 . 113.5 no
C106 . C107 . H1072 . 108.2 no
O108 . C107 . H1072 . 106.4 no
H1071 . C107 . H1072 . 111.1 no
C107 . O108 . C109 . 114.4(7) yes
C110 . C109 . O108 . 110.3(8) yes
C110 . C109 . H1091 . 110.7 no
O108 . C109 . H1091 . 107.4 no
C110 . C109 . H1092 . 111.4 no
O108 . C109 . H1092 . 107.7 no
H1091 . C109 . H1092 . 109.2 no
C110 . O111 . C112 . 115.7(8) yes
O111 . C112 . C113 . 124.4(11) yes
O111 . C112 . C117 . 114.6(11) yes
C113 . C112 . C117 . 120.8(11) yes
C112 . C113 . C114 . 120.1(11) yes
C112 . C113 . H1131 . 120.6 no
C114 . C113 . H1131 . 119.4 no
C113 . C114 . C115 . 118.7(11) yes
C113 . C114 . H1141 . 122.6 no
C115 . C114 . H1141 . 118.7 no
C114 . C115 . C116 . 121.4(11) yes
C114 . C115 . O118 . 124.8(11) yes
C116 . C115 . O118 . 113.8(11) yes
C115 . C116 . C117 . 117.8(11) yes
C115 . C116 . H1161 . 120.3 no
C117 . C116 . H1161 . 121.8 no
C112 . C117 . C116 . 121.1(11) yes
C112 . C117 . H1171 . 115.8 no
C116 . C117 . H1171 . 123.0 no
C115 . O118 . C119 . 113.7(10) yes
C120 . C119 . O118 . 100.6(11) yes
C120 . C119 . H1191 . 111.4 no
O118 . C119 . H1191 . 112.6 no
C120 . C119 . H1192 . 109.9 no
O118 . C119 . H1192 . 108.6 no
H1191 . C119 . H1192 . 112.9 no
C120 . N121 . C122 . 118.6(7) yes
C120 . N121 . H1211 . 120.6 no
C122 . N121 . H1211 . 120.8 no
C85 . C122 . N121 . 114.7(7) yes
C85 . C122 . O123 . 121.2(8) yes
N121 . C122 . O123 . 124.1(8) yes
C55 . C54 . C48 . 110.6(6) yes
C55 . C54 . H541 . 109.4 no
C48 . C54 . H541 . 108.4 no
C55 . C54 . H542 . 109.2 no
C48 . C54 . H542 . 110.5 no
H541 . C54 . H542 . 108.7 no
C54 . C55 . C56 . 122.6(7) yes
C54 . C55 . C61 . 118.0(6) yes
C56 . C55 . C61 . 119.4(6) yes
C55 . C56 . C57 . 120.6(6) yes
C55 . C56 . H561 . 118.5 no
C57 . C56 . H561 . 120.8 no
C56 . C57 . O58 . 119.9(13) yes
C56 . C57 . C59 . 119.7(6) yes
O58 . C57 . C59 . 120.4(13) yes
C57 . C59 . C60 . 120.3(6) yes
C57 . C59 . H591 . 120.3 no
C60 . C59 . H591 . 119.4 no
C59 . C60 . C61 . 118.9(6) yes
C59 . C60 . C63 . 122.1(8) yes
C61 . C60 . C63 . 117.7(8) yes
C60 . C61 . C55 . 120.5(5) yes
C60 . C61 . O62 . 118.0(8) yes
C55 . C61 . O62 . 121.1(7) yes
Na182 . O62 . C61 . 163.6(4) yes
C60 . C63 . C29 . 109.7(10) yes
C60 . C63 . H631 . 111.2 no
C29 . C63 . H631 . 109.8 no
C60 . C63 . H632 . 109.0 no
C29 . C63 . H632 . 105.3 no
H631 . C63 . H632 . 111.7 no
Na182 . O64 . C65 . 124.4(4) yes
Na182 . O64 . C49 . 119.0(4) yes
C65 . O64 . C49 . 114.1(5) yes
O64 . C65 . C66 . 109.3(5) yes
O64 . C65 . H651 . 108.1 no
C66 . C65 . H651 . 109.3 no
O64 . C65 . H652 . 109.7 no
C66 . C65 . H652 . 110.4 no
H651 . C65 . H652 . 110.0 no
C65 . C66 . O67 . 107.7(5) yes
C65 . C66 . H661 . 110.0 no
O67 . C66 . H661 . 107.5 no
C65 . C66 . H662 . 111.3 no
O67 . C66 . H662 . 111.6 no
H661 . C66 . H662 . 108.7 no
C66 . O67 . C68 . 115.0(5) yes
O67 . C68 . C69 . 125.4(6) yes
O67 . C68 . C73 . 115.4(6) yes
C69 . C68 . C73 . 119.1(4) yes
C68 . C69 . C70 . 120.7(4) yes
C68 . C69 . H691 . 119.9 no
C70 . C69 . H691 . 119.4 no
C69 . C70 . C71 . 120.1(4) yes
C69 . C70 . H701 . 120.7 no
C71 . C70 . H701 . 119.2 no
C70 . C71 . C72 . 119.9(5) yes
C70 . C71 . O74 . 114.2(6) yes
C72 . C71 . O74 . 125.7(6) yes
C71 . C72 . C73 . 119.8(4) yes
C71 . C72 . H721 . 120.1 no
C73 . C72 . H721 . 120.1 no
C68 . C73 . C72 . 120.4(4) yes
C68 . C73 . H731 . 117.0 no
C72 . C73 . H731 . 122.6 no
C71 . O74 . C75 . 114.7(5) yes
O74 . C75 . C76 . 107.4(6) yes
O74 . C75 . H751 . 110.1 no
C76 . C75 . H751 . 110.7 no
O74 . C75 . H752 . 107.4 no
C76 . C75 . H752 . 110.6 no
H751 . C75 . H752 . 110.5 no
C75 . C76 . N77 . 111.9(6) yes
C75 . C76 . H761 . 110.3 no
N77 . C76 . H761 . 110.7 no
C75 . C76 . H762 . 106.9 no
N77 . C76 . H762 . 104.9 no
H761 . C76 . H762 . 112.1 no
C76 . N77 . C78 . 121.4(6) yes
C76 . N77 . H771 . 117.9 no
C78 . N77 . H771 . 120.7 no
N77 . C78 . O79 . 120.7(8) yes
N77 . C78 . C6 . 118.9(7) yes
O79 . C78 . C6 . 120.4(8) yes
N2 . C1 . H13 . 110.5 no
N2 . C1 . H12 . 105.4 no
H13 . C1 . H12 . 113.3 no
N2 . C1 . H11 . 107.5 no
H13 . C1 . H11 . 111.9 no
H12 . C1 . H11 . 107.9 no
C1 . N2 . C3 . 120.7(7) yes
C1 . N2 . C7 . 119.4(7) yes
C3 . N2 . C7 . 119.8(7) yes
N2 . C3 . C4 . 120.9(7) yes
N2 . C3 . H31 . 119.5 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 119.2(7) yes
C3 . C4 . C8 . 116.1(7) yes
C5 . C4 . C8 . 124.7(7) yes
C4 . C5 . C6 . 121.1(7) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 118.3 no
C78 . C6 . C5 . 126.9(7) yes
C78 . C6 . C7 . 117.3(7) yes
C5 . C6 . C7 . 115.8(7) yes
C6 . C7 . N2 . 123.2(7) yes
C6 . C7 . H71 . 119.6 no
N2 . C7 . H71 . 117.2 no
C4 . C8 . O9 . 118.7(7) yes
C4 . C8 . N10 . 116.5(7) yes
O9 . C8 . N10 . 124.7(8) yes
C11 . N10 . C8 . 115.9(8) yes
C11 . N10 . H101 . 123.0 no
C8 . N10 . H101 . 121.1 no
C25 . C24 . C29 . 117.8(14) yes
C25 . C24 . O23 . 123.2(13) yes
C29 . C24 . O23 . 119.0(15) yes
C24 . C25 . C26 . 123.1(14) yes
C24 . C25 . C34 . 118.1(12) yes
C26 . C25 . C34 . 118.7(13) yes
C25 . C26 . C27 . 119.2(13) yes
C25 . C26 . H261 . 121.1 no
C27 . C26 . H261 . 119.7 no
C26 . C27 . C28 . 118.1(10) yes
C26 . C27 . C30 . 121.9(11) yes
C28 . C27 . C30 . 120.0(10) yes
C27 . C28 . C29 . 120.5(13) yes
C27 . C28 . H281 . 114.7 no
C29 . C28 . H281 . 124.8 no
C63 . C29 . C28 . 116.1(13) yes
C63 . C29 . C24 . 122.4(14) yes
C28 . C29 . C24 . 121.4(16) yes
C27 . C30 . C1032 . 110.24(7) yes
C27 . C30 . C1031 . 110.24(7) yes
C1032 . C30 . C1031 . 108.71(5) yes
C27 . C30 . C1033 . 110.22(6) yes
C1032 . C30 . C1033 . 108.70(5) yes
C1031 . C30 . C1033 . 108.69(6) yes
C25 . C34 . C35 . 108.1(8) yes
C25 . C34 . H341 . 112.6 no
C35 . C34 . H341 . 110.5 no
C25 . C34 . H342 . 110.3 no
C35 . C34 . H342 . 108.0 no
H341 . C34 . H342 . 107.2 no
C34 . C35 . C36 . 122.7(8) yes
C34 . C35 . C41 . 117.0(8) yes
C36 . C35 . C41 . 120.3(6) yes
C35 . C36 . C37 . 120.5(6) yes
C35 . C36 . H361 . 117.5 no
C37 . C36 . H361 . 121.9 no
C36 . C37 . O38 . 121.6(8) yes
C36 . C37 . C39 . 119.2(6) yes
O38 . C37 . C39 . 119.1(9) yes
C37 . C39 . C40 . 120.6(6) yes
C37 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C41 . 120.2(6) yes
C39 . C40 . C43 . 123.3(7) yes
C41 . C40 . C43 . 116.5(7) yes
C35 . C41 . C40 . 119.1(5) yes
C35 . C41 . O42 . 120.8(7) yes
C40 . C41 . O42 . 120.1(7) yes
Na182 . O42 . C41 . 169.8(5) yes
C40 . C43 . C44 . 112.2(6) yes
C40 . C43 . H431 . 108.4 no
C44 . C43 . H431 . 109.1 no
C40 . C43 . H432 . 108.4 no
C44 . C43 . H432 . 109.7 no
H431 . C43 . H432 . 108.9 no
C43 . C44 . C45 . 119.5(7) yes
C43 . C44 . C49 . 121.0(7) yes
C45 . C44 . C49 . 119.4(7) yes
C44 . C45 . C46 . 124.3(7) yes
C44 . C45 . H451 . 120.2 no
C46 . C45 . H451 . 115.5 no
C45 . C46 . C47 . 115.2(6) yes
C45 . C46 . C50 . 123.2(6) yes
C47 . C46 . C50 . 121.5(6) yes
C46 . C47 . C48 . 122.0(7) yes
C46 . C47 . H471 . 119.1 no
C48 . C47 . H471 . 118.8 no
C54 . C48 . C47 . 118.8(7) yes
C54 . C48 . C49 . 122.2(8) yes
C47 . C48 . C49 . 119.1(8) yes
C48 . C49 . O64 . 118.8(7) yes
C48 . C49 . C44 . 119.9(8) yes
O64 . C49 . C44 . 121.3(7) yes
C46 . C50 . C51 . 110.06(7) yes
C46 . C50 . C52 . 110.03(6) yes
C51 . C50 . C52 . 108.89(6) yes
C46 . C50 . C53 . 110.06(7) yes
C51 . C50 . C53 . 108.89(7) yes
C52 . C50 . C53 . 108.88(7) yes
C50 . C51 . H511 . 110.9 no
C50 . C51 . H512 . 107.4 no
H511 . C51 . H512 . 106.8 no
C50 . C51 . H513 . 110.9 no
H511 . C51 . H513 . 113.2 no
H512 . C51 . H513 . 107.3 no
C50 . C52 . H521 . 111.6 no
C50 . C52 . H522 . 108.2 no
H521 . C52 . H522 . 104.0 no
C50 . C52 . H523 . 112.3 no
H521 . C52 . H523 . 112.5 no
H522 . C52 . H523 . 107.7 no
C50 . C53 . H531 . 110.8 no
C50 . C53 . H532 . 111.0 no
H531 . C53 . H532 . 108.9 no
C50 . C53 . H533 . 110.7 no
H531 . C53 . H533 . 107.3 no
H532 . C53 . H533 . 108.0 no
C22 . O23 . C24 . 111.2(6) yes
C32 . H321 . H326 . 74.3 no
C32 . H322 . H324 . 76.4 no
C32 . H323 . H325 . 75.1 no
C32 . H324 . H322 . 81.1 no
C32 . H325 . H323 . 83.7 no
C32 . H326 . H321 . 83.6 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
C11 . H112 . O13 2_566 128.0(9) 0.962 2.559 3.241(16) yes
C11 . H112 . O1013 2_566 141.8(9) 0.962 2.532 3.341(16) yes
C172 . H1721 . C154 . 132.7(6) 0.955 2.526 3.250(16) yes
C54 . H542 . O67 . 142.6(5) 0.973 2.479 3.306(16) yes
C66 . H661 . O9 1_655 149.4(5) 0.984 2.318 3.205(16) yes
C69 . H691 . O80 2_666 163.4(5) 0.929 2.520 3.420(16) yes
C75 . H751 . O105 1_655 142.4(6) 0.972 2.558 3.381(16) yes
C1 . H13 . O102 . 164.9(6) 0.934 2.351 3.261(16) yes
C1 . H11 . O108 . 153.8(6) 0.977 2.246 3.152(16) yes
C19 . H141 . O9 2_566 167.2(9) 1.008 2.437 3.428(16) yes
C11 . H1014 . O13 . 120.9(9) 1.110 1.618 2.387(16) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 23/08/13 at 15:15:44
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 23/08/13 at 15:15:44
#
#LIST     16                                                                    
REM 
REM TRIFLUOROMETHYL GROUPS 
REM 
SAME C(169)  C(173)  F(174)  F(175)  F(176) AND 
CONT C(169)  C(173)  F(174)  F(175)  F(176) AND 
CONT C(169)  C(173)  F(176)  F(174)  F(175) AND 
CONT C(169)  C(173)  F(1174)  F(1175)  F(1176) AND 
CONT C(169)  C(173)  F(1174)  F(1175)  F(1176) AND 
CONT C(169)  C(173)  F(1176)  F(1174)  F(1175) 
SIMU C(169)  C(173)  F(174)  F(175)  F(176) AND 
CONT C(169)  C(173)  F(174)  F(175)  F(176) AND 
CONT C(169)  C(173)  F(176)  F(174)  F(175) AND 
CONT C(169)  C(173)  F(1174)  F(1175)  F(1176) AND 
CONT C(169)  C(173)  F(1174)  F(1175)  F(1176) AND 
CONT C(169)  C(173)  F(1176)  F(1174)  F(1175) 
DELU C(169)  C(173)  F(174)  F(175)  F(176) AND 
CONT C(169)  C(173)  F(174)  F(175)  F(176) AND 
CONT C(169)  C(173)  F(176)  F(174)  F(175) AND 
CONT C(169)  C(173)  F(1174)  F(1175)  F(1176) AND 
CONT C(169)  C(173)  F(1174)  F(1175)  F(1176) AND 
CONT C(169)  C(173)  F(1176)  F(1174)  F(1175) 
SAME C(171)  C(177)  F(178)  F(179)  F(180) AND 
CONT C(171)  C(177)  F(179)  F(180)  F(178) AND 
CONT C(171)  C(177)  F(180)  F(179)  F(178) AND 
CONT C(171)  C(177)  F(1178)  F(1179)  F(1180) AND 
CONT C(171)  C(177)  F(1179)  F(1180)  F(1178) AND 
CONT C(171)  C(177)  F(1180)  F(1179)  F(1178) 
SIMU C(171)  C(177)  F(178)  F(179)  F(180) AND 
CONT C(171)  C(177)  F(179)  F(180)  F(178) AND 
CONT C(171)  C(177)  F(180)  F(179)  F(178) AND 
CONT C(171)  C(177)  F(1178)  F(1179)  F(1180) AND 
CONT C(171)  C(177)  F(1179)  F(1180)  F(1178) AND 
CONT C(171)  C(177)  F(1180)  F(1179)  F(1178) 
DELU C(171)  C(177)  F(178)  F(179)  F(180) AND 
CONT C(171)  C(177)  F(179)  F(180)  F(178) AND 
CONT C(171)  C(177)  F(180)  F(179)  F(178) AND 
CONT C(171)  C(177)  F(1178)  F(1179)  F(1180) AND 
CONT C(171)  C(177)  F(1179)  F(1180)  F(1178) AND 
CONT C(171)  C(177)  F(1180)  F(1179)  F(1178) 
SAME C(129)  C(135)  F(138)  F(137)  F(136) AND 
CONT C(129)  C(135)  F(137)  F(136)  F(138) AND 
CONT C(129)  C(135)  F(136)  F(138)  F(137) AND 
CONT C(129)  C(135)  F(1138)  F(1137)  F(1136) AND 
CONT C(129)  C(135)  F(1137)  F(1136)  F(1138) AND 
CONT C(129)  C(135)  F(1136)  F(1138)  F(1137) 
SIMU C(129)  C(135)  F(138)  F(137)  F(136) AND 
CONT C(129)  C(135)  F(137)  F(136)  F(138) AND 
CONT C(129)  C(135)  F(136)  F(138)  F(137) AND 
CONT C(129)  C(135)  F(1138)  F(1137)  F(1136) AND 
CONT C(129)  C(135)  F(1137)  F(1136)  F(1138) AND 
CONT C(129)  C(135)  F(1136)  F(1138)  F(1137) 
DELU C(129)  C(135)  F(138)  F(137)  F(136) AND 
CONT C(129)  C(135)  F(137)  F(136)  F(138) AND 
CONT C(129)  C(135)  F(136)  F(138)  F(137) AND 
CONT C(129)  C(135)  F(1138)  F(1137)  F(1136) AND 
CONT C(129)  C(135)  F(1137)  F(1136)  F(1138) AND 
CONT C(129)  C(135)  F(1136)  F(1138)  F(1137) 
SAME C(127)  C(131)  F(133)  F(132)  F(134) AND 
CONT C(127)  C(131)  F(132)  F(134)  F(133) AND 
CONT C(127)  C(131)  F(134)  F(133)  F(132) AND 
CONT C(127)  C(131)  F(1133)  F(1132)  F(1134) AND 
CONT C(127)  C(131)  F(1132)  F(1134)  F(1133) AND 
CONT C(127)  C(131)  F(1134)  F(1133)  F(1132) 
SIMU C(127)  C(131)  F(133)  F(132)  F(134) AND 
CONT C(127)  C(131)  F(132)  F(134)  F(133) AND 
CONT C(127)  C(131)  F(134)  F(133)  F(132) AND 
CONT C(127)  C(131)  F(1133)  F(1132)  F(1134) AND 
CONT C(127)  C(131)  F(1132)  F(1134)  F(1133) AND 
CONT C(127)  C(131)  F(1134)  F(1133)  F(1132) 
DELU C(127)  C(131)  F(133)  F(132)  F(134) AND 
CONT C(127)  C(131)  F(132)  F(134)  F(133) AND 
CONT C(127)  C(131)  F(134)  F(133)  F(132) AND 
CONT C(127)  C(131)  F(1133)  F(1132)  F(1134) AND 
CONT C(127)  C(131)  F(1132)  F(1134)  F(1133) AND 
CONT C(127)  C(131)  F(1134)  F(1133)  F(1132) 
SAME C(157)  C(163)  F(166)  F(165)  F(164) AND 
CONT C(157)  C(163)  F(165)  F(164)  F(166) AND 
CONT C(157)  C(163)  F(164)  F(166)  F(165) AND 
CONT C(157)  C(163)  F(1166)  F(1165)  F(1164) AND 
CONT C(157)  C(163)  F(1165)  F(1164)  F(1166) AND 
CONT C(157)  C(163)  F(1164)  F(1166)  F(1165) 
SIMU C(157)  C(163)  F(166)  F(165)  F(164) AND 
CONT C(157)  C(163)  F(165)  F(164)  F(166) AND 
CONT C(157)  C(163)  F(164)  F(166)  F(165) AND 
CONT C(157)  C(163)  F(1166)  F(1165)  F(1164) AND 
CONT C(157)  C(163)  F(1165)  F(1164)  F(1166) AND 
CONT C(157)  C(163)  F(1164)  F(1166)  F(1165) 
DELU C(157)  C(163)  F(166)  F(165)  F(164) AND 
CONT C(157)  C(163)  F(165)  F(164)  F(166) AND 
CONT C(157)  C(163)  F(164)  F(166)  F(165) AND 
CONT C(157)  C(163)  F(1166)  F(1165)  F(1164) AND 
CONT C(157)  C(163)  F(1165)  F(1164)  F(1166) AND 
CONT C(157)  C(163)  F(1164)  F(1166)  F(1165) 
SAME C(155)  C(159)  F(162)  F(161)  F(160) AND 
CONT C(155)  C(159)  F(161)  F(160)  F(162) AND 
CONT C(155)  C(159)  F(160)  F(162)  F(161) AND 
CONT C(155)  C(159)  F(1162)  F(1161)  F(1160) AND 
CONT C(155)  C(159)  F(1161)  F(1160)  F(1162) AND 
CONT C(155)  C(159)  F(1160)  F(1162)  F(1161) 
SIMU C(155)  C(159)  F(162)  F(161)  F(160) AND 
CONT C(155)  C(159)  F(161)  F(160)  F(162) AND 
CONT C(155)  C(159)  F(160)  F(162)  F(161) AND 
CONT C(155)  C(159)  F(1162)  F(1161)  F(1160) AND 
CONT C(155)  C(159)  F(1161)  F(1160)  F(1162) AND 
CONT C(155)  C(159)  F(1160)  F(1162)  F(1161) 
DELU C(155)  C(159)  F(162)  F(161)  F(160) AND 
CONT C(155)  C(159)  F(161)  F(160)  F(162) AND 
CONT C(155)  C(159)  F(160)  F(162)  F(161) AND 
CONT C(155)  C(159)  F(1162)  F(1161)  F(1160) AND 
CONT C(155)  C(159)  F(1161)  F(1160)  F(1162) AND 
CONT C(155)  C(159)  F(1160)  F(1162)  F(1161) 
SAME C(141)  C(145)  F(147)  F(148)  F(146) AND 
CONT C(141)  C(145)  F(148)  F(146)  F(147) AND 
CONT C(141)  C(145)  F(146)  F(147)  F(148) AND 
CONT C(141)  C(145)  F(1147)  F(1148)  F(1146) AND 
CONT C(141)  C(145)  F(1148)  F(1146)  F(1147) AND 
CONT C(141)  C(145)  F(1146)  F(1147)  F(1148) 
SIMU C(141)  C(145)  F(147)  F(148)  F(146) AND 
CONT C(141)  C(145)  F(148)  F(146)  F(147) AND 
CONT C(141)  C(145)  F(146)  F(147)  F(148) AND 
CONT C(141)  C(145)  F(1147)  F(1148)  F(1146) AND 
CONT C(141)  C(145)  F(1148)  F(1146)  F(1147) AND 
CONT C(141)  C(145)  F(1146)  F(1147)  F(1148) 
DELU C(141)  C(145)  F(147)  F(148)  F(146) AND 
CONT C(141)  C(145)  F(148)  F(146)  F(147) AND 
CONT C(141)  C(145)  F(146)  F(147)  F(148) AND 
CONT C(141)  C(145)  F(1147)  F(1148)  F(1146) AND 
CONT C(141)  C(145)  F(1148)  F(1146)  F(1147) AND 
CONT C(141)  C(145)  F(1146)  F(1147)  F(1148) 
SAME C(143)  C(149)  F(151)  F(152)  F(150) AND 
CONT C(143)  C(149)  F(152)  F(150)  F(151) AND 
CONT C(143)  C(149)  F(150)  F(151)  F(152) AND 
CONT C(143)  C(149)  F(1151)  F(1152)  F(1150) AND 
CONT C(143)  C(149)  F(1152)  F(1150)  F(1151) AND 
CONT C(143)  C(149)  F(1150)  F(1151)  F(1152) 
SIMU C(143)  C(149)  F(151)  F(152)  F(150) AND 
CONT C(143)  C(149)  F(152)  F(150)  F(151) AND 
CONT C(143)  C(149)  F(150)  F(151)  F(152) AND 
CONT C(143)  C(149)  F(1151)  F(1152)  F(1150) AND 
CONT C(143)  C(149)  F(1152)  F(1150)  F(1151) AND 
CONT C(143)  C(149)  F(1150)  F(1151)  F(1152) 
DELU C(143)  C(149)  F(151)  F(152)  F(150) AND 
CONT C(143)  C(149)  F(152)  F(150)  F(151) AND 
CONT C(143)  C(149)  F(150)  F(151)  F(152) AND 
CONT C(143)  C(149)  F(1151)  F(1152)  F(1150) AND 
CONT C(143)  C(149)  F(1152)  F(1150)  F(1151) AND 
CONT C(143)  C(149)  F(1150)  F(1151)  F(1152) 
ANGLE 109.000000 , 1.000000 = C(155) TO C(159) TO F(162) 
ANGLE 109.000000 , 1.000000 = C(171) TO C(177) TO F(178) 
ANGLE 120.000000 , 1.000000 = C(172) TO C(171) TO C(177) 
ANGLE 109.000000 , 1.000000 = F(160) TO C(159) TO F(162) 
ANGLE 109.000000 , 0.100000 = F(178) TO C(177) TO F(180) 
REM 
REM TERTIARY BUTYL GROUPS 
REM 
SAME C(27)   C(30)   C(31)   C(32)   C(33)  AND 
CONT C(27)   C(30)   C(32)   C(33)   C(31)  AND 
CONT C(27)   C(30)   C(31)   C(32)   C(33)  AND 
CONT C(27)   C(30)   C(1031)   C(1032)   C(1033)  AND 
CONT C(27)   C(30)   C(1032)   C(1033)   C(1031)  AND 
CONT C(27)   C(30)   C(1031)   C(1032)   C(1033) 
SIMU C(27)   C(30)   C(31)   C(32)   C(33)  AND 
CONT C(27)   C(30)   C(32)   C(33)   C(31)  AND 
CONT C(27)   C(30)   C(31)   C(32)   C(33)  AND 
CONT C(27)   C(30)   C(1031)   C(1032)   C(1033)  AND 
CONT C(27)   C(30)   C(1032)   C(1033)   C(1031)  AND 
CONT C(27)   C(30)   C(1031)   C(1032)   C(1033) 
DELU C(27)   C(30)   C(31)   C(32)   C(33)  AND 
CONT C(27)   C(30)   C(32)   C(33)   C(31)  AND 
CONT C(27)   C(30)   C(31)   C(32)   C(33)  AND 
CONT C(27)   C(30)   C(1031)   C(1032)   C(1033)  AND 
CONT C(27)   C(30)   C(1032)   C(1033)   C(1031)  AND 
CONT C(27)   C(30)   C(1031)   C(1032)   C(1033) 
SAME C(46)   C(50)   C(51)   C(52)   C(53)  AND 
CONT C(46)   C(50)   C(52)   C(53)   C(51)  AND 
CONT C(46)   C(50)   C(53)   C(51)   C(52)  AND 
CONT C(46)   C(50)   C(1051)   C(1052)   C(1053)  AND 
CONT C(46)   C(50)   C(1052)   C(1053)   C(1051)  AND 
CONT C(46)   C(50)   C(1053)   C(1051)   C(1052) 
SIMU C(46)   C(50)   C(51)   C(52)   C(53)  AND 
CONT C(46)   C(50)   C(52)   C(53)   C(51)  AND 
CONT C(46)   C(50)   C(53)   C(51)   C(52)  AND 
CONT C(46)   C(50)   C(1051)   C(1052)   C(1053)  AND 
CONT C(46)   C(50)   C(1052)   C(1053)   C(1051)  AND 
CONT C(46)   C(50)   C(1053)   C(1051)   C(1052) 
DELU C(46)   C(50)   C(51)   C(52)   C(53)  AND 
CONT C(46)   C(50)   C(52)   C(53)   C(51)  AND 
CONT C(46)   C(50)   C(53)   C(51)   C(52)  AND 
CONT C(46)   C(50)   C(1051)   C(1052)   C(1053)  AND 
CONT C(46)   C(50)   C(1052)   C(1053)   C(1051)  AND 
CONT C(46)   C(50)   C(1053)   C(1051)   C(1052) 
REM 
REM 
REM 
PLANAR 0.010000  C(167) C(168) C(169) C(170) C(171) C(172) C(173) C(177) 
PLANAR 0.010000  C(125) C(126) C(127) C(128) C(129) C(130) C(131) C(135) 
PLANAR 0.010000  C(139) C(140) C(141) C(142) C(143) C(144) C(145) C(149) 
PLANAR 0.010000  C(153) C(154) C(155) C(156) C(157) C(158) C(159) C(163) 
PLANAR 0.010000  O(23) C(24) C(25) C(26) C(27) C(28) C(29) C(30) 
PLANAR 0.010000  C(44) C(45) C(46) C(47) C(48) C(49) C(50) 
PLANAR 0.010000  C(68) C(69) C(70) C(71) C(72) C(73) 
PLANAR 0.010000  C(14) C(15) C(16) C(17) C(18) C(19) 
ANGL 120, 1 = C(153) TO C(154) TO C(155) 
CONT C(154) TO C(155) TO C(156), C(155) TO C(156) TO C(157) 
CONT C(156) TO C(157) TO C(158), C(157) TO C(158) TO C(153) 
CONT C(158) TO C(153) TO C(154) 
ANGL 120, 1 = C(167) TO C(168) TO C(169), C(168) TO C(169) TO C(170) 
CONT C(169) TO C(170) TO C(171), C(170) TO C(171) TO C(172) 
CONT C(171) TO C(172) TO C(167), C(172) TO C(167) TO C(168) 
ANGL 120, 1 = C(139) TO C(140) TO C(141), C(140) TO C(141) TO C(142) 
CONT C(141) TO C(142) TO C(143), C(142) TO C(143) TO C(144) 
CONT C(143) TO C(144) TO C(139), C(144) TO C(139) TO C(140) 
ANGL 120, 1 = C(125) TO C(126) TO C(127), C(126) TO C(127) TO C(128) 
CONT C(127) TO C(128) TO C(129), C(128) TO C(129) TO C(130) 
CONT C(129) TO C(130) TO C(125), C(130) TO C(125) TO C(126) 
DIST 1.39, 0.05 = C(153) TO C(154), C(154) TO C(155) 
CONT C(155) TO C(156), C(156) TO C(157), C(157) TO C(158) 
CONT C(158) TO C(153) 
DIST 1.39, 0.05 = C(167) TO C(168), C(168) TO C(169) 
CONT C(169) TO C(170), C(170) TO C(171), C(171) TO C(172) 
CONT C(172) TO C(167) 
DIST 1.39, 0.05 = C(139) TO C(140), C(140) TO C(141) 
CONT C(141) TO C(142), C(142) TO C(143), C(143) TO C(144) 
CONT C(144) TO C(139) 
DIST 1.39, 0.05 = C(125) TO C(126), C(126) TO C(127) 
CONT C(127) TO C(128), C(128) TO C(129), C(129) TO C(130) 
CONT C(130) TO C(125) 
REM 
REM 
REM 
REM QUINONE 
REM 
ANGL 120, 1 = C(35) TO C(36) TO C(37), C(36) TO C(37) TO C(39) 
CONT C(37) TO C(39) TO C(40), C(39) TO C(40) TO C(41) 
CONT C(40) TO C(41) TO C(35), C(41) TO C(35) TO C(36) 
DIST 1.33, 0.05 = C(35) TO C(36), C(39) TO C(40) 
DIST 1.47, 0.05 = C(36) TO C(37), C(37) TO C(39) 
CONT C(40) TO C(41), C(41) TO C(35) 
DIST 1.22, 0.05 = C(37) TO O(38), C(41) TO O(42) 
ANGL 120, 1 = C(55) TO C(56) TO C(57), C(56) TO C(57) TO C(59) 
CONT C(57) TO C(59) TO C(60), C(59) TO C(60) TO C(61) 
CONT C(60) TO C(61) TO C(55), C(61) TO C(55) TO C(56) 
DIST 1.33, 0.05 = C(55) TO C(56), C(59) TO C(60) 
DIST 1.47, 0.05 = C(56) TO C(57), C(57) TO C(59) 
CONT C(60) TO C(61), C(61) TO C(55) 
DIST 1.22, 0.05 = C(57) TO O(58), C(61) TO O(62) 
REM 
REM 
REM 
DISTANCE 1.000000 , 0.050000 = C(159) TO F(162) 
DISTANCE 1.350000 , 0.050000 = C(159) TO F(160) 
ANGLE 109.000000 , 1.000000 = C(171) TO C(177) TO F(179) 
ANGLE 109.000000 , 1.000000 = C(52) TO C(50) TO C(53) 
ANGLE 109.000000 , 1.000000 = C(51) TO C(50) TO C(52) 
DISTANCE 1.350000 , 0.050000 = C(159) TO F(160) 
DISTANCE 1.350000 , 0.050000 = C(159) TO F(162) 
DISTANCE 1.350000 , 0.050000 = C(159) TO F(161) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
PLANAR 0.010000  C(35) C(36) C(37) O(38) C(39) C(40) C(41) 
PLANAR 0.010000  C(55) C(56) C(57) O(58) C(59) C(60) C(61) 
ANGLE 109.000000 , 1.000000 = C(51) TO C(50) TO C(52) 
ANGLE 109.000000 , 1.000000 = C(31) TO C(30) TO C(33) 
ANGLE 109.000000 , 1.000000 = C(31) TO C(30) TO C(32) 
ANGLE 109.000000 , 1.000000 = C(32) TO C(30) TO C(33) 
DISTANCE 1.520000 , 0.050000 = C(31) TO C(30) 
DISTANCE 1.520000 , 0.050000 = C(50) TO C(53) 
DISTANCE 1.390000 , 0.050000 = C(159) TO F(161) 
DISTANCE 1.390000 , 0.050000 = C(159) TO F(162) 
DISTANCE 1.390000 , 0.050000 = C(159) TO F(160) 
ANGLE 109.000000 , 1.000000 = C(171) TO C(177) TO F(179) 
ANGLE 120.000000 , 1.000000 = C(36) TO C(37) TO O(38) 
DISTANCE 1.520000 , 0.050000 = C(171) TO C(177) 
PLANAR 0.010000  C(55) C(60) C(61) O(62) 
ANGLE 120.000000 , 1.000000 = C(18) TO C(17) TO O(20) 
ANGLE 120.000000 , 1.000000 = O(13) TO C(14) TO C(19) 
REM 
REM POLYETHER 
REM 
ANGL 109, 2 = C(96) TO O(99) TO C(100) 
CONT O(99) TO C(100) TO C(101), C(100) TO C(101) TO O(102) 
CONT C(101) TO O(102) TO C(103), O(102) TO C(103) TO C(104) 
CONT C(103) TO C(104) TO O(105), C(104) TO O(105) TO C(106) 
CONT O(105) TO C(106) TO C(107), C(106) TO C(107) TO O(108) 
CONT C(107) TO O(108) TO C(109), O(108) TO C(109) TO C(110) 
CONT C(109) TO C(110) TO O(111), C(110) TO O(111) TO C(112) 
DIST 1.5, 0.02 = C(100) TO C(101), C(103) TO C(104) 
CONT C(106) TO C(107), C(109) TO C(110) 
DIST 1.41, 0.02 = O(99) TO C(100), C(101) TO O(102) 
CONT O(102) TO C(103), C(104) TO O(105), O(105) TO C(106) 
CONT C(107) TO O(108), O(108) TO C(109), C(110) TO O(111) 
ANGLE 109.000000 , 1.000000 = C(17) TO O(20) TO C(21) 
ANGLE 120.000000 , 1.000000 = C(18) TO C(17) TO O(20) 
REM 
REM CALIXDIQUINONE HYDROQUINONE ARM 
REM 
ANGL 120, 1 = C(68) TO C(69) TO C(70), C(69) TO C(70) TO C(71) 
CONT C(70) TO C(71) TO C(72), C(71) TO C(72) TO C(73) 
CONT C(72) TO C(73) TO C(68), C(73) TO C(68) TO C(69) 
DIST 1.39, 0.05 = C(68) TO C(69), C(69) TO C(70) 
CONT C(70) TO C(71), C(71) TO C(72), C(72) TO C(73) 
CONT C(73) TO C(68) 
DIST 1.50, 0.05 = C(65) TO C(66), C(75) TO C(76) 
DIST 1.41, 0.05 = O(64) TO C(65), C(66) TO O(67) 
CONT O(67) TO C(68), C(71) TO O(74), O(74) TO C(75) 
CONT C(76) TO N(77) 
ANGL 109, 1 = C(49) TO O(64) TO C(65) 
CONT O(64) TO C(65) TO C(66), C(65) TO C(66) TO O(67) 
CONT C(66) TO O(67) TO C(68), C(71) TO O(74) TO C(75) 
CONT O(74) TO C(75) TO C(76), C(75) TO C(76) TO N(77) 
REM 
REM 
REM 
ANGL 120, 1 = C(68) TO C(69) TO C(70), C(69) TO C(70) TO C(71) 
CONT C(70) TO C(71) TO C(72), C(71) TO C(72) TO C(73) 
CONT C(72) TO C(73) TO C(68), C(73) TO C(68) TO C(69) 
DIST 1.39, 0.05 = C(14) TO C(15), C(15) TO C(16) 
CONT C(16) TO C(17), C(17) TO C(18), C(18) TO C(19) 
CONT C(19) TO C(14) 
DIST 1.50, 0.05 = C(21) TO C(22), C(11) TO C(12) 
DIST 1.41, 0.05 = N(10) TO C(11), C(12) TO O(13) 
CONT O(13) TO C(14), C(17) TO O(20), O(20) TO C(21) 
CONT C(22) TO O(23), O(23) TO C(24) 
ANGL 109, 1 = N(10) TO C(11) TO C(12) 
CONT C(11) TO C(12) TO O(13), C(12) TO O(13) TO C(14) 
CONT C(17) TO O(20) TO C(21), O(20) TO C(21) TO C(22) 
CONT C(21) TO C(22) TO O(23), C(22) TO O(23) TO C(24) 
REM 
REM HYDROQUINONE DISORDER 
REM 
ANGL 120, 1 = C(1014) TO C(1015) TO C(1016), C(1015) TO C(1016) TO C(1017) 
CONT C(1016) TO C(1017) TO C(1018), C(1017) TO C(1018) TO C(1019) 
CONT C(1018) TO C(1019) TO C(1014), C(1019) TO C(1014) TO C(1015) 
DIST 1.39, 0.05 = C(1014) TO C(1015), C(1015) TO C(1016) 
CONT C(1016) TO C(1017), C(1017) TO C(1018), C(1018) TO C(1019) 
CONT C(1019) TO C(1014) 
DIST 1.50, 0.05 = C(1021) TO C(1022), C(1011) TO C(1012) 
DIST 1.41, 0.05 = N(10) TO C(1011), C(1012) TO O(1013) 
CONT O(1013) TO C(1014), C(1017) TO O(1020), O(1020) TO C(1021) 
CONT C(1022) TO O(23), O(23) TO C(24) 
ANGL 109, 2 = N(10) TO C(1011) TO C(1012) 
CONT C(1011) TO C(1012) TO O(1013), C(1012) TO O(1013) TO C(1014) 
CONT C(1017) TO O(1020) TO C(1021), O(1020) TO C(1021) TO C(1022) 
CONT C(1021) TO C(1022) TO O(23), C(1022) TO O(23) TO C(24) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = C(11) TO C(12) 
VIBR .0, 0.00200 = C(11) TO N(10) 
VIBR .0, 0.00500 = N(10) TO C(12) 
VIBR .0, 0.00200 = C(12) TO O(13) 
VIBR .0, 0.00500 = O(13) TO C(11) 
VIBR .0, 0.00200 = O(13) TO C(14) 
VIBR .0, 0.00500 = C(14) TO C(12) 
VIBR .0, 0.00200 = C(14) TO C(15) 
VIBR .0, 0.00200 = C(14) TO C(19) 
VIBR .0, 0.00200 = C(14) TO C(1014) 
VIBR .0, 0.00500 = C(15) TO O(13) 
VIBR .0, 0.00500 = C(19) TO O(13) 
VIBR .0, 0.00500 = C(19) TO C(15) 
VIBR .0, 0.00500 = C(1014) TO O(13) 
VIBR .0, 0.00500 = C(1014) TO C(15) 
VIBR .0, 0.00500 = C(1014) TO C(19) 
VIBR .0, 0.00200 = C(15) TO C(16) 
VIBR .0, 0.00200 = C(15) TO C(1014) 
VIBR .0, 0.00500 = C(16) TO C(14) 
VIBR .0, 0.00500 = C(1014) TO C(14) 
VIBR .0, 0.00500 = C(1014) TO C(16) 
VIBR .0, 0.00200 = C(16) TO C(17) 
VIBR .0, 0.00200 = C(16) TO C(1014) 
VIBR .0, 0.00500 = C(17) TO C(15) 
VIBR .0, 0.00500 = C(1014) TO C(15) 
VIBR .0, 0.00500 = C(1014) TO C(17) 
VIBR .0, 0.00200 = C(17) TO C(18) 
VIBR .0, 0.00200 = C(17) TO O(20) 
VIBR .0, 0.00200 = C(17) TO C(1014) 
VIBR .0, 0.00500 = C(18) TO C(16) 
VIBR .0, 0.00500 = O(20) TO C(16) 
VIBR .0, 0.00500 = O(20) TO C(18) 
VIBR .0, 0.00500 = C(1014) TO C(16) 
VIBR .0, 0.00500 = C(1014) TO C(18) 
VIBR .0, 0.00500 = C(1014) TO O(20) 
VIBR .0, 0.00200 = C(18) TO C(19) 
VIBR .0, 0.00200 = C(18) TO C(1014) 
VIBR .0, 0.00500 = C(19) TO C(17) 
VIBR .0, 0.00500 = C(1014) TO C(17) 
VIBR .0, 0.00500 = C(1014) TO C(19) 
VIBR .0, 0.00200 = C(19) TO C(1014) 
VIBR .0, 0.00500 = C(18) TO C(14) 
VIBR .0, 0.00500 = C(1014) TO C(14) 
VIBR .0, 0.00500 = C(1014) TO C(18) 
VIBR .0, 0.00200 = O(20) TO C(21) 
VIBR .0, 0.00500 = C(21) TO C(17) 
VIBR .0, 0.00200 = C(21) TO C(22) 
VIBR .0, 0.00500 = C(22) TO O(20) 
VIBR .0, 0.00200 = C(22) TO O(23) 
VIBR .0, 0.00500 = O(23) TO C(21) 
VIBR .0, 0.00200 = C(1011) TO C(1012) 
VIBR .0, 0.00200 = C(1011) TO N(10) 
VIBR .0, 0.00500 = N(10) TO C(1012) 
VIBR .0, 0.00200 = C(1012) TO O(1013) 
VIBR .0, 0.00500 = O(1013) TO C(1011) 
VIBR .0, 0.00200 = O(1013) TO C(1014) 
VIBR .0, 0.00500 = C(1014) TO C(1012) 
VIBR .0, 0.00500 = C(15) TO C(16) 
VIBR .0, 0.00500 = C(18) TO C(16) 
VIBR .0, 0.00500 = C(18) TO C(15) 
VIBR .0, 0.00500 = C(17) TO C(16) 
VIBR .0, 0.00500 = C(17) TO C(15) 
VIBR .0, 0.00500 = C(17) TO C(18) 
VIBR .0, 0.00500 = C(19) TO C(16) 
VIBR .0, 0.00500 = C(19) TO C(15) 
VIBR .0, 0.00500 = C(19) TO C(18) 
VIBR .0, 0.00500 = C(19) TO C(17) 
VIBR .0, 0.00500 = C(14) TO C(16) 
VIBR .0, 0.00500 = C(14) TO C(15) 
VIBR .0, 0.00500 = C(14) TO C(18) 
VIBR .0, 0.00500 = C(14) TO C(17) 
VIBR .0, 0.00500 = C(14) TO C(19) 
VIBR .0, 0.00200 = C(1015) TO C(1016) 
VIBR .0, 0.00500 = C(1016) TO C(1014) 
VIBR .0, 0.00200 = C(1016) TO C(1017) 
VIBR .0, 0.00500 = C(1017) TO C(1015) 
VIBR .0, 0.00200 = C(1017) TO C(1018) 
VIBR .0, 0.00200 = C(1017) TO O(1020) 
VIBR .0, 0.00500 = C(1018) TO C(1016) 
VIBR .0, 0.00500 = O(1020) TO C(1016) 
VIBR .0, 0.00500 = O(1020) TO C(1018) 
VIBR .0, 0.00200 = C(1018) TO C(1019) 
VIBR .0, 0.00500 = C(1019) TO C(1017) 
VIBR .0, 0.00500 = C(1018) TO C(1014) 
VIBR .0, 0.00200 = O(1020) TO C(1021) 
VIBR .0, 0.00500 = C(1021) TO C(1017) 
VIBR .0, 0.00200 = C(1021) TO C(1022) 
VIBR .0, 0.00500 = C(1022) TO O(1020) 
VIBR .0, 0.00200 = C(1022) TO O(23) 
VIBR .0, 0.00500 = O(23) TO C(1021) 
VIBR .0, 0.00200 = C(141) TO C(140) 
VIBR .0, 0.00200 = C(141) TO C(142) 
VIBR .0, 0.00200 = C(141) TO C(145) 
VIBR .0, 0.00500 = C(142) TO C(140) 
VIBR .0, 0.00500 = C(145) TO C(140) 
VIBR .0, 0.00500 = C(145) TO C(142) 
VIBR .0, 0.00200 = C(171) TO C(170) 
VIBR .0, 0.00200 = C(171) TO C(172) 
VIBR .0, 0.00200 = C(171) TO C(177) 
VIBR .0, 0.00500 = C(172) TO C(170) 
VIBR .0, 0.00500 = C(177) TO C(170) 
VIBR .0, 0.00500 = C(177) TO C(172) 
VIBR .0, 0.00200 = C(110) TO C(109) 
VIBR .0, 0.00200 = C(110) TO O(111) 
VIBR .0, 0.00500 = O(111) TO C(109) 
VIBR .0, 0.00200 = C(120) TO C(119) 
VIBR .0, 0.00200 = C(120) TO N(121) 
VIBR .0, 0.00500 = N(121) TO C(119) 
VIBR .0, 0.00200 = C(140) TO C(139) 
VIBR .0, 0.00500 = C(139) TO C(141) 
VIBR .0, 0.00200 = C(170) TO C(169) 
VIBR .0, 0.00500 = C(169) TO C(171) 
VIBR .0, 0.00200 = NA(182) TO O(123,-1,1,1,1,1) 
VIBR .0, 0.00200 = NA(182) TO O(88) 
VIBR .0, 0.00200 = NA(182) TO O(62) 
VIBR .0, 0.00200 = NA(182) TO O(64) 
VIBR .0, 0.00200 = NA(182) TO O(42) 
VIBR .0, 0.00500 = O(88) TO O(123,-1,1,1,1,1) 
VIBR .0, 0.00500 = O(62) TO O(123,-1,1,1,1,1) 
VIBR .0, 0.00500 = O(62) TO O(88) 
VIBR .0, 0.00500 = O(64) TO O(123,-1,1,1,1,1) 
VIBR .0, 0.00500 = O(64) TO O(88) 
VIBR .0, 0.00500 = O(64) TO O(62) 
VIBR .0, 0.00500 = O(42) TO O(123,-1,1,1,1,1) 
VIBR .0, 0.00500 = O(42) TO O(88) 
VIBR .0, 0.00500 = O(42) TO O(62) 
VIBR .0, 0.00500 = O(42) TO O(64) 
VIBR .0, 0.00200 = O(79) TO C(78) 
VIBR .0, 0.00200 = O(9) TO C(8) 
VIBR .0, 0.00200 = O(123) TO C(122) 
VIBR .0, 0.00500 = C(122) TO NA(182,-1,1,1,1,1) 
VIBR .0, 0.00200 = C(1031) TO C(30) 
VIBR .0, 0.00200 = C(1032) TO C(30) 
VIBR .0, 0.00200 = C(1033) TO C(30) 
VIBR .0, 0.00200 = C(1051) TO C(50) 
VIBR .0, 0.00200 = C(1052) TO C(50) 
VIBR .0, 0.00200 = C(1053) TO C(50) 
VIBR .0, 0.00200 = F(1160) TO C(159) 
VIBR .0, 0.00200 = F(1161) TO C(159) 
VIBR .0, 0.00200 = F(1162) TO C(159) 
VIBR .0, 0.00200 = F(1164) TO C(163) 
VIBR .0, 0.00200 = F(1165) TO C(163) 
VIBR .0, 0.00200 = F(1166) TO C(163) 
VIBR .0, 0.00200 = F(1132) TO C(131) 
VIBR .0, 0.00200 = F(1133) TO C(131) 
VIBR .0, 0.00200 = F(1134) TO C(131) 
VIBR .0, 0.00200 = F(1174) TO C(173) 
VIBR .0, 0.00200 = F(1175) TO C(173) 
VIBR .0, 0.00200 = F(1176) TO C(173) 
VIBR .0, 0.00200 = F(1178) TO C(177) 
VIBR .0, 0.00200 = F(1179) TO C(177) 
VIBR .0, 0.00200 = F(1180) TO C(177) 
VIBR .0, 0.00200 = F(138) TO C(135) 
VIBR .0, 0.00200 = F(1136) TO C(135) 
VIBR .0, 0.00200 = F(1137) TO C(135) 
VIBR .0, 0.00200 = F(1138) TO C(135) 
VIBR .0, 0.00200 = F(1146) TO C(145) 
VIBR .0, 0.00200 = F(1147) TO C(145) 
VIBR .0, 0.00200 = F(1148) TO C(145) 
VIBR .0, 0.00200 = F(1150) TO C(149) 
VIBR .0, 0.00200 = F(1151) TO C(149) 
VIBR .0, 0.00200 = F(1152) TO C(149) 
VIBR .0, 0.00200 = C(31) TO C(30) 
VIBR .0, 0.00200 = C(32) TO C(30) 
VIBR .0, 0.00200 = C(33) TO C(30) 
VIBR .0, 0.00200 = C(155) TO C(159) 
VIBR .0, 0.00200 = C(155) TO C(154) 
VIBR .0, 0.00200 = C(155) TO C(156) 
VIBR .0, 0.00500 = C(154) TO C(159) 
VIBR .0, 0.00500 = C(156) TO C(159) 
VIBR .0, 0.00500 = C(156) TO C(154) 
VIBR .0, 0.00500 = F(1162) TO C(155) 
VIBR .0, 0.00500 = F(1161) TO C(155) 
VIBR .0, 0.00500 = F(1161) TO F(1162) 
VIBR .0, 0.00500 = F(1160) TO C(155) 
VIBR .0, 0.00500 = F(1160) TO F(1162) 
VIBR .0, 0.00500 = F(1160) TO F(1161) 
VIBR .0, 0.00200 = B(124) TO C(125) 
VIBR .0, 0.00200 = B(124) TO C(139) 
VIBR .0, 0.00200 = B(124) TO C(153) 
VIBR .0, 0.00200 = B(124) TO C(167) 
VIBR .0, 0.00500 = C(139) TO C(125) 
VIBR .0, 0.00500 = C(153) TO C(125) 
VIBR .0, 0.00500 = C(153) TO C(139) 
VIBR .0, 0.00500 = C(167) TO C(125) 
VIBR .0, 0.00500 = C(167) TO C(139) 
VIBR .0, 0.00500 = C(167) TO C(153) 
VIBR .0, 0.00200 = C(125) TO C(126) 
VIBR .0, 0.00200 = C(125) TO C(130) 
VIBR .0, 0.00500 = C(126) TO B(124) 
VIBR .0, 0.00500 = C(130) TO B(124) 
VIBR .0, 0.00500 = C(130) TO C(126) 
VIBR .0, 0.00200 = C(126) TO C(127) 
VIBR .0, 0.00500 = C(127) TO C(125) 
VIBR .0, 0.00200 = C(127) TO C(128) 
VIBR .0, 0.00200 = C(127) TO C(131) 
VIBR .0, 0.00500 = C(128) TO C(126) 
VIBR .0, 0.00500 = C(131) TO C(126) 
VIBR .0, 0.00500 = C(131) TO C(128) 
VIBR .0, 0.00200 = C(128) TO C(129) 
VIBR .0, 0.00500 = C(129) TO C(127) 
VIBR .0, 0.00200 = C(129) TO C(130) 
VIBR .0, 0.00200 = C(129) TO C(135) 
VIBR .0, 0.00500 = C(130) TO C(128) 
VIBR .0, 0.00500 = C(135) TO C(128) 
VIBR .0, 0.00500 = C(135) TO C(130) 
VIBR .0, 0.00500 = C(125) TO C(129) 
VIBR .0, 0.00200 = C(131) TO F(132) 
VIBR .0, 0.00200 = C(131) TO F(133) 
VIBR .0, 0.00200 = C(131) TO F(134) 
VIBR .0, 0.00500 = F(132) TO C(127) 
VIBR .0, 0.00500 = F(133) TO C(127) 
VIBR .0, 0.00500 = F(133) TO F(132) 
VIBR .0, 0.00500 = F(134) TO C(127) 
VIBR .0, 0.00500 = F(134) TO F(132) 
VIBR .0, 0.00500 = F(134) TO F(133) 
VIBR .0, 0.00200 = C(135) TO F(136) 
VIBR .0, 0.00200 = C(135) TO F(137) 
VIBR .0, 0.00500 = F(138) TO C(129) 
VIBR .0, 0.00500 = F(136) TO C(129) 
VIBR .0, 0.00500 = F(136) TO F(138) 
VIBR .0, 0.00500 = F(137) TO C(129) 
VIBR .0, 0.00500 = F(137) TO F(138) 
VIBR .0, 0.00500 = F(137) TO F(136) 
VIBR .0, 0.00200 = C(139) TO C(144) 
VIBR .0, 0.00500 = C(140) TO B(124) 
VIBR .0, 0.00500 = C(144) TO B(124) 
VIBR .0, 0.00500 = C(144) TO C(140) 
VIBR .0, 0.00200 = C(142) TO C(143) 
VIBR .0, 0.00500 = C(143) TO C(141) 
VIBR .0, 0.00200 = C(143) TO C(144) 
VIBR .0, 0.00200 = C(143) TO C(149) 
VIBR .0, 0.00500 = C(144) TO C(142) 
VIBR .0, 0.00500 = C(149) TO C(142) 
VIBR .0, 0.00500 = C(149) TO C(144) 
VIBR .0, 0.00500 = C(139) TO C(143) 
VIBR .0, 0.00500 = F(1147) TO C(141) 
VIBR .0, 0.00500 = F(1146) TO C(141) 
VIBR .0, 0.00500 = F(1146) TO F(1147) 
VIBR .0, 0.00500 = F(1148) TO C(141) 
VIBR .0, 0.00500 = F(1148) TO F(1147) 
VIBR .0, 0.00500 = F(1148) TO F(1146) 
VIBR .0, 0.00500 = F(1150) TO C(143) 
VIBR .0, 0.00500 = F(1151) TO C(143) 
VIBR .0, 0.00500 = F(1151) TO F(1150) 
VIBR .0, 0.00500 = F(1152) TO C(143) 
VIBR .0, 0.00500 = F(1152) TO F(1150) 
VIBR .0, 0.00500 = F(1152) TO F(1151) 
VIBR .0, 0.00200 = C(153) TO C(154) 
VIBR .0, 0.00200 = C(153) TO C(158) 
VIBR .0, 0.00500 = C(154) TO B(124) 
VIBR .0, 0.00500 = C(158) TO B(124) 
VIBR .0, 0.00500 = C(158) TO C(154) 
VIBR .0, 0.00500 = C(155) TO C(153) 
VIBR .0, 0.00200 = C(156) TO C(157) 
VIBR .0, 0.00500 = C(157) TO C(155) 
VIBR .0, 0.00200 = C(157) TO C(158) 
VIBR .0, 0.00200 = C(157) TO C(163) 
VIBR .0, 0.00500 = C(158) TO C(156) 
VIBR .0, 0.00500 = C(163) TO C(156) 
VIBR .0, 0.00500 = C(163) TO C(158) 
VIBR .0, 0.00500 = C(157) TO C(153) 
VIBR .0, 0.00200 = C(163) TO F(164) 
VIBR .0, 0.00200 = C(163) TO F(165) 
VIBR .0, 0.00200 = C(163) TO F(166) 
VIBR .0, 0.00500 = F(164) TO C(157) 
VIBR .0, 0.00500 = F(165) TO C(157) 
VIBR .0, 0.00500 = F(165) TO F(164) 
VIBR .0, 0.00500 = F(166) TO C(157) 
VIBR .0, 0.00500 = F(166) TO F(164) 
VIBR .0, 0.00500 = F(166) TO F(165) 
VIBR .0, 0.00200 = C(167) TO C(168) 
VIBR .0, 0.00200 = C(167) TO C(172) 
VIBR .0, 0.00500 = C(168) TO B(124) 
VIBR .0, 0.00500 = C(172) TO B(124) 
VIBR .0, 0.00500 = C(172) TO C(168) 
VIBR .0, 0.00200 = C(168) TO C(169) 
VIBR .0, 0.00500 = C(169) TO C(167) 
VIBR .0, 0.00200 = C(169) TO C(173) 
VIBR .0, 0.00500 = C(170) TO C(168) 
VIBR .0, 0.00500 = C(173) TO C(168) 
VIBR .0, 0.00500 = C(173) TO C(170) 
VIBR .0, 0.00500 = C(167) TO C(171) 
VIBR .0, 0.00500 = F(1175) TO C(169) 
VIBR .0, 0.00500 = F(1176) TO C(169) 
VIBR .0, 0.00500 = F(1176) TO F(1175) 
VIBR .0, 0.00500 = F(1174) TO C(169) 
VIBR .0, 0.00500 = F(1174) TO F(1175) 
VIBR .0, 0.00500 = F(1174) TO F(1176) 
VIBR .0, 0.00500 = F(1180) TO F(1179) 
VIBR .0, 0.00500 = F(1178) TO F(1179) 
VIBR .0, 0.00500 = F(1178) TO F(1180) 
VIBR .0, 0.00500 = C(171) TO F(1179) 
VIBR .0, 0.00500 = C(171) TO F(1180) 
VIBR .0, 0.00500 = C(171) TO F(1178) 
VIBR .0, 0.00200 = O(80) TO N(81) 
VIBR .0, 0.00200 = N(81) TO C(82) 
VIBR .0, 0.00200 = N(81) TO C(86) 
VIBR .0, 0.00500 = C(82) TO O(80) 
VIBR .0, 0.00500 = C(86) TO O(80) 
VIBR .0, 0.00500 = C(86) TO C(82) 
VIBR .0, 0.00200 = C(82) TO C(83) 
VIBR .0, 0.00500 = C(83) TO N(81) 
VIBR .0, 0.00200 = C(83) TO C(84) 
VIBR .0, 0.00200 = C(83) TO C(87) 
VIBR .0, 0.00500 = C(84) TO C(82) 
VIBR .0, 0.00500 = C(87) TO C(82) 
VIBR .0, 0.00500 = C(87) TO C(84) 
VIBR .0, 0.00200 = C(84) TO C(85) 
VIBR .0, 0.00500 = C(85) TO C(83) 
VIBR .0, 0.00200 = C(85) TO C(86) 
VIBR .0, 0.00200 = C(85) TO C(122) 
VIBR .0, 0.00500 = C(86) TO C(84) 
VIBR .0, 0.00500 = C(122) TO C(84) 
VIBR .0, 0.00500 = C(122) TO C(86) 
VIBR .0, 0.00500 = C(85) TO N(81) 
VIBR .0, 0.00200 = C(87) TO O(88) 
VIBR .0, 0.00200 = C(87) TO N(89) 
VIBR .0, 0.00500 = O(88) TO C(83) 
VIBR .0, 0.00500 = N(89) TO C(83) 
VIBR .0, 0.00500 = N(89) TO O(88) 
VIBR .0, 0.00500 = C(87) TO NA(182) 
VIBR .0, 0.00200 = N(89) TO C(90) 
VIBR .0, 0.00500 = C(90) TO C(87) 
VIBR .0, 0.00200 = C(90) TO C(91) 
VIBR .0, 0.00500 = C(91) TO N(89) 
VIBR .0, 0.00200 = C(91) TO O(92) 
VIBR .0, 0.00500 = O(92) TO C(90) 
VIBR .0, 0.00200 = O(92) TO C(93) 
VIBR .0, 0.00500 = C(93) TO C(91) 
VIBR .0, 0.00200 = C(93) TO C(94) 
VIBR .0, 0.00200 = C(93) TO C(98) 
VIBR .0, 0.00500 = C(94) TO O(92) 
VIBR .0, 0.00500 = C(98) TO O(92) 
VIBR .0, 0.00500 = C(98) TO C(94) 
VIBR .0, 0.00200 = C(94) TO C(95) 
VIBR .0, 0.00500 = C(95) TO C(93) 
VIBR .0, 0.00200 = C(95) TO C(96) 
VIBR .0, 0.00500 = C(96) TO C(94) 
VIBR .0, 0.00200 = C(96) TO C(97) 
VIBR .0, 0.00200 = C(96) TO O(99) 
VIBR .0, 0.00500 = C(97) TO C(95) 
VIBR .0, 0.00500 = O(99) TO C(95) 
VIBR .0, 0.00500 = O(99) TO C(97) 
VIBR .0, 0.00200 = C(97) TO C(98) 
VIBR .0, 0.00500 = C(98) TO C(96) 
VIBR .0, 0.00500 = C(97) TO C(93) 
VIBR .0, 0.00200 = O(99) TO C(100) 
VIBR .0, 0.00500 = C(100) TO C(96) 
VIBR .0, 0.00200 = C(100) TO C(101) 
VIBR .0, 0.00500 = C(101) TO O(99) 
VIBR .0, 0.00200 = C(101) TO O(102) 
VIBR .0, 0.00500 = O(102) TO C(100) 
VIBR .0, 0.00200 = O(102) TO C(103) 
VIBR .0, 0.00500 = C(103) TO C(101) 
VIBR .0, 0.00200 = C(103) TO C(104) 
VIBR .0, 0.00500 = C(104) TO O(102) 
VIBR .0, 0.00200 = C(104) TO O(105) 
VIBR .0, 0.00500 = O(105) TO C(103) 
VIBR .0, 0.00200 = O(105) TO C(106) 
VIBR .0, 0.00500 = C(106) TO C(104) 
VIBR .0, 0.00200 = C(106) TO C(107) 
VIBR .0, 0.00500 = C(107) TO O(105) 
VIBR .0, 0.00200 = C(107) TO O(108) 
VIBR .0, 0.00500 = O(108) TO C(106) 
VIBR .0, 0.00200 = O(108) TO C(109) 
VIBR .0, 0.00500 = C(109) TO C(107) 
VIBR .0, 0.00500 = O(108) TO C(110) 
VIBR .0, 0.00200 = O(111) TO C(112) 
VIBR .0, 0.00500 = C(112) TO C(110) 
VIBR .0, 0.00200 = C(112) TO C(113) 
VIBR .0, 0.00200 = C(112) TO C(117) 
VIBR .0, 0.00500 = C(113) TO O(111) 
VIBR .0, 0.00500 = C(117) TO O(111) 
VIBR .0, 0.00500 = C(117) TO C(113) 
VIBR .0, 0.00200 = C(113) TO C(114) 
VIBR .0, 0.00500 = C(114) TO C(112) 
VIBR .0, 0.00200 = C(114) TO C(115) 
VIBR .0, 0.00500 = C(115) TO C(113) 
VIBR .0, 0.00200 = C(115) TO C(116) 
VIBR .0, 0.00200 = C(115) TO O(118) 
VIBR .0, 0.00500 = C(116) TO C(114) 
VIBR .0, 0.00500 = O(118) TO C(114) 
VIBR .0, 0.00500 = O(118) TO C(116) 
VIBR .0, 0.00200 = C(116) TO C(117) 
VIBR .0, 0.00500 = C(117) TO C(115) 
VIBR .0, 0.00500 = C(112) TO C(116) 
VIBR .0, 0.00200 = O(118) TO C(119) 
VIBR .0, 0.00500 = C(119) TO C(115) 
VIBR .0, 0.00500 = O(118) TO C(120) 
VIBR .0, 0.00200 = N(121) TO C(122) 
VIBR .0, 0.00500 = C(122) TO C(120) 
VIBR .0, 0.00500 = N(121) TO C(85) 
VIBR .0, 0.00500 = O(123) TO C(85) 
VIBR .0, 0.00500 = O(123) TO N(121) 
VIBR .0, 0.00200 = C(54) TO C(55) 
VIBR .0, 0.00200 = C(54) TO C(48) 
VIBR .0, 0.00500 = C(48) TO C(55) 
VIBR .0, 0.00200 = C(55) TO C(56) 
VIBR .0, 0.00200 = C(55) TO C(61) 
VIBR .0, 0.00500 = C(56) TO C(54) 
VIBR .0, 0.00500 = C(61) TO C(54) 
VIBR .0, 0.00500 = C(61) TO C(56) 
VIBR .0, 0.00200 = C(56) TO C(57) 
VIBR .0, 0.00500 = C(57) TO C(55) 
VIBR .0, 0.00200 = C(57) TO O(58) 
VIBR .0, 0.00200 = C(57) TO C(59) 
VIBR .0, 0.00500 = O(58) TO C(56) 
VIBR .0, 0.00500 = C(59) TO C(56) 
VIBR .0, 0.00500 = C(59) TO O(58) 
VIBR .0, 0.00200 = C(59) TO C(60) 
VIBR .0, 0.00500 = C(60) TO C(57) 
VIBR .0, 0.00200 = C(60) TO C(61) 
VIBR .0, 0.00200 = C(60) TO C(63) 
VIBR .0, 0.00500 = C(61) TO C(59) 
VIBR .0, 0.00500 = C(63) TO C(59) 
VIBR .0, 0.00500 = C(63) TO C(61) 
VIBR .0, 0.00200 = C(61) TO O(62) 
VIBR .0, 0.00500 = C(60) TO C(55) 
VIBR .0, 0.00500 = O(62) TO C(55) 
VIBR .0, 0.00500 = O(62) TO C(60) 
VIBR .0, 0.00500 = C(61) TO NA(182) 
VIBR .0, 0.00200 = C(63) TO C(29) 
VIBR .0, 0.00500 = C(29) TO C(60) 
VIBR .0, 0.00200 = O(64) TO C(65) 
VIBR .0, 0.00200 = O(64) TO C(49) 
VIBR .0, 0.00500 = C(65) TO NA(182) 
VIBR .0, 0.00500 = C(49) TO NA(182) 
VIBR .0, 0.00500 = C(49) TO C(65) 
VIBR .0, 0.00200 = C(65) TO C(66) 
VIBR .0, 0.00500 = C(66) TO O(64) 
VIBR .0, 0.00200 = C(66) TO O(67) 
VIBR .0, 0.00500 = O(67) TO C(65) 
VIBR .0, 0.00200 = O(67) TO C(68) 
VIBR .0, 0.00500 = C(68) TO C(66) 
VIBR .0, 0.00200 = C(68) TO C(69) 
VIBR .0, 0.00200 = C(68) TO C(73) 
VIBR .0, 0.00500 = C(69) TO O(67) 
VIBR .0, 0.00500 = C(73) TO O(67) 
VIBR .0, 0.00500 = C(73) TO C(69) 
VIBR .0, 0.00200 = C(69) TO C(70) 
VIBR .0, 0.00500 = C(70) TO C(68) 
VIBR .0, 0.00200 = C(70) TO C(71) 
VIBR .0, 0.00500 = C(71) TO C(69) 
VIBR .0, 0.00200 = C(71) TO C(72) 
VIBR .0, 0.00200 = C(71) TO O(74) 
VIBR .0, 0.00500 = C(72) TO C(70) 
VIBR .0, 0.00500 = O(74) TO C(70) 
VIBR .0, 0.00500 = O(74) TO C(72) 
VIBR .0, 0.00200 = C(72) TO C(73) 
VIBR .0, 0.00500 = C(73) TO C(71) 
VIBR .0, 0.00500 = C(72) TO C(68) 
VIBR .0, 0.00200 = O(74) TO C(75) 
VIBR .0, 0.00500 = C(75) TO C(71) 
VIBR .0, 0.00200 = C(75) TO C(76) 
VIBR .0, 0.00500 = C(76) TO O(74) 
VIBR .0, 0.00200 = C(76) TO N(77) 
VIBR .0, 0.00500 = N(77) TO C(75) 
VIBR .0, 0.00200 = N(77) TO C(78) 
VIBR .0, 0.00500 = C(78) TO C(76) 
VIBR .0, 0.00200 = C(78) TO C(6) 
VIBR .0, 0.00500 = O(79) TO N(77) 
VIBR .0, 0.00500 = C(6) TO N(77) 
VIBR .0, 0.00500 = C(6) TO O(79) 
VIBR .0, 0.00200 = C(1) TO N(2) 
VIBR .0, 0.00200 = N(2) TO C(3) 
VIBR .0, 0.00200 = N(2) TO C(7) 
VIBR .0, 0.00500 = C(3) TO C(1) 
VIBR .0, 0.00500 = C(7) TO C(1) 
VIBR .0, 0.00500 = C(7) TO C(3) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00500 = C(4) TO N(2) 
VIBR .0, 0.00200 = C(4) TO C(5) 
VIBR .0, 0.00200 = C(4) TO C(8) 
VIBR .0, 0.00500 = C(5) TO C(3) 
VIBR .0, 0.00500 = C(8) TO C(3) 
VIBR .0, 0.00500 = C(8) TO C(5) 
VIBR .0, 0.00200 = C(5) TO C(6) 
VIBR .0, 0.00500 = C(6) TO C(4) 
VIBR .0, 0.00200 = C(6) TO C(7) 
VIBR .0, 0.00500 = C(5) TO C(78) 
VIBR .0, 0.00500 = C(7) TO C(78) 
VIBR .0, 0.00500 = C(7) TO C(5) 
VIBR .0, 0.00500 = N(2) TO C(6) 
VIBR .0, 0.00200 = C(8) TO N(10) 
VIBR .0, 0.00500 = O(9) TO C(4) 
VIBR .0, 0.00500 = N(10) TO C(4) 
VIBR .0, 0.00500 = N(10) TO O(9) 
VIBR .0, 0.00500 = C(8) TO C(11) 
VIBR .0, 0.00200 = C(24) TO C(25) 
VIBR .0, 0.00200 = C(24) TO C(29) 
VIBR .0, 0.00200 = C(24) TO O(23) 
VIBR .0, 0.00500 = C(29) TO C(25) 
VIBR .0, 0.00500 = O(23) TO C(25) 
VIBR .0, 0.00500 = O(23) TO C(29) 
VIBR .0, 0.00200 = C(25) TO C(26) 
VIBR .0, 0.00200 = C(25) TO C(34) 
VIBR .0, 0.00500 = C(26) TO C(24) 
VIBR .0, 0.00500 = C(34) TO C(24) 
VIBR .0, 0.00500 = C(34) TO C(26) 
VIBR .0, 0.00200 = C(26) TO C(27) 
VIBR .0, 0.00500 = C(27) TO C(25) 
VIBR .0, 0.00200 = C(27) TO C(28) 
VIBR .0, 0.00200 = C(27) TO C(30) 
VIBR .0, 0.00500 = C(28) TO C(26) 
VIBR .0, 0.00500 = C(30) TO C(26) 
VIBR .0, 0.00500 = C(30) TO C(28) 
VIBR .0, 0.00200 = C(28) TO C(29) 
VIBR .0, 0.00500 = C(29) TO C(27) 
VIBR .0, 0.00500 = C(63) TO C(28) 
VIBR .0, 0.00500 = C(24) TO C(28) 
VIBR .0, 0.00500 = C(24) TO C(63) 
VIBR .0, 0.00500 = C(1032) TO C(27) 
VIBR .0, 0.00500 = C(1031) TO C(27) 
VIBR .0, 0.00500 = C(1031) TO C(1032) 
VIBR .0, 0.00500 = C(1033) TO C(27) 
VIBR .0, 0.00500 = C(1033) TO C(1032) 
VIBR .0, 0.00500 = C(1033) TO C(1031) 
VIBR .0, 0.00200 = C(34) TO C(35) 
VIBR .0, 0.00500 = C(35) TO C(25) 
VIBR .0, 0.00200 = C(35) TO C(36) 
VIBR .0, 0.00200 = C(35) TO C(41) 
VIBR .0, 0.00500 = C(36) TO C(34) 
VIBR .0, 0.00500 = C(41) TO C(34) 
VIBR .0, 0.00500 = C(41) TO C(36) 
VIBR .0, 0.00200 = C(36) TO C(37) 
VIBR .0, 0.00500 = C(37) TO C(35) 
VIBR .0, 0.00200 = C(37) TO O(38) 
VIBR .0, 0.00200 = C(37) TO C(39) 
VIBR .0, 0.00500 = O(38) TO C(36) 
VIBR .0, 0.00500 = C(39) TO C(36) 
VIBR .0, 0.00500 = C(39) TO O(38) 
VIBR .0, 0.00200 = C(39) TO C(40) 
VIBR .0, 0.00500 = C(40) TO C(37) 
VIBR .0, 0.00200 = C(40) TO C(41) 
VIBR .0, 0.00200 = C(40) TO C(43) 
VIBR .0, 0.00500 = C(41) TO C(39) 
VIBR .0, 0.00500 = C(43) TO C(39) 
VIBR .0, 0.00500 = C(43) TO C(41) 
VIBR .0, 0.00200 = C(41) TO O(42) 
VIBR .0, 0.00500 = C(40) TO C(35) 
VIBR .0, 0.00500 = O(42) TO C(35) 
VIBR .0, 0.00500 = O(42) TO C(40) 
VIBR .0, 0.00500 = C(41) TO NA(182) 
VIBR .0, 0.00200 = C(43) TO C(44) 
VIBR .0, 0.00500 = C(44) TO C(40) 
VIBR .0, 0.00200 = C(44) TO C(45) 
VIBR .0, 0.00200 = C(44) TO C(49) 
VIBR .0, 0.00500 = C(45) TO C(43) 
VIBR .0, 0.00500 = C(49) TO C(43) 
VIBR .0, 0.00500 = C(49) TO C(45) 
VIBR .0, 0.00200 = C(45) TO C(46) 
VIBR .0, 0.00500 = C(46) TO C(44) 
VIBR .0, 0.00200 = C(46) TO C(47) 
VIBR .0, 0.00200 = C(46) TO C(50) 
VIBR .0, 0.00500 = C(47) TO C(45) 
VIBR .0, 0.00500 = C(50) TO C(45) 
VIBR .0, 0.00500 = C(50) TO C(47) 
VIBR .0, 0.00200 = C(47) TO C(48) 
VIBR .0, 0.00500 = C(48) TO C(46) 
VIBR .0, 0.00200 = C(48) TO C(49) 
VIBR .0, 0.00500 = C(47) TO C(54) 
VIBR .0, 0.00500 = C(49) TO C(54) 
VIBR .0, 0.00500 = C(49) TO C(47) 
VIBR .0, 0.00500 = C(44) TO C(48) 
VIBR .0, 0.00500 = O(64) TO C(48) 
VIBR .0, 0.00500 = O(64) TO C(44) 
VIBR .0, 0.00200 = C(50) TO C(51) 
VIBR .0, 0.00200 = C(50) TO C(52) 
VIBR .0, 0.00200 = C(50) TO C(53) 
VIBR .0, 0.00500 = C(51) TO C(46) 
VIBR .0, 0.00500 = C(52) TO C(46) 
VIBR .0, 0.00500 = C(52) TO C(51) 
VIBR .0, 0.00500 = C(53) TO C(46) 
VIBR .0, 0.00500 = C(53) TO C(51) 
VIBR .0, 0.00500 = C(53) TO C(52) 
VIBR .0, 0.00500 = C(24) TO C(22) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = C(11) TO C(12) 
U(IJ) .0, 0.04000 = C(11) TO N(10) 
U(IJ) .0, 0.04000 = C(12) TO O(13) 
U(IJ) .0, 0.04000 = O(13) TO C(14) 
U(IJ) .0, 0.04000 = C(14) TO C(15) 
U(IJ) .0, 0.04000 = C(14) TO C(19) 
U(IJ) .0, 0.04000 = C(14) TO C(1014) 
U(IJ) .0, 0.04000 = C(15) TO C(16) 
U(IJ) .0, 0.04000 = C(15) TO C(1014) 
U(IJ) .0, 0.04000 = C(16) TO C(17) 
U(IJ) .0, 0.04000 = C(16) TO C(1014) 
U(IJ) .0, 0.04000 = C(17) TO C(18) 
U(IJ) .0, 0.04000 = C(17) TO O(20) 
U(IJ) .0, 0.04000 = C(17) TO C(1014) 
U(IJ) .0, 0.04000 = C(18) TO C(19) 
U(IJ) .0, 0.04000 = C(18) TO C(1014) 
U(IJ) .0, 0.04000 = C(19) TO C(1014) 
U(IJ) .0, 0.04000 = O(20) TO C(21) 
U(IJ) .0, 0.04000 = C(21) TO C(22) 
U(IJ) .0, 0.04000 = C(22) TO O(23) 
U(IJ) .0, 0.04000 = C(1011) TO C(1012) 
U(IJ) .0, 0.04000 = C(1011) TO N(10) 
U(IJ) .0, 0.04000 = C(1012) TO O(1013) 
U(IJ) .0, 0.04000 = O(1013) TO C(1014) 
U(IJ) .0, 0.04000 = C(1015) TO C(1016) 
U(IJ) .0, 0.04000 = C(1016) TO C(1017) 
U(IJ) .0, 0.04000 = C(1017) TO C(1018) 
U(IJ) .0, 0.04000 = C(1017) TO O(1020) 
U(IJ) .0, 0.04000 = C(1018) TO C(1019) 
U(IJ) .0, 0.04000 = O(1020) TO C(1021) 
U(IJ) .0, 0.04000 = C(1021) TO C(1022) 
U(IJ) .0, 0.04000 = C(1022) TO O(23) 
U(IJ) .0, 0.04000 = C(141) TO C(140) 
U(IJ) .0, 0.04000 = C(141) TO C(142) 
U(IJ) .0, 0.04000 = C(141) TO C(145) 
U(IJ) .0, 0.04000 = C(171) TO C(170) 
U(IJ) .0, 0.04000 = C(171) TO C(172) 
U(IJ) .0, 0.04000 = C(171) TO C(177) 
U(IJ) .0, 0.04000 = C(110) TO C(109) 
U(IJ) .0, 0.04000 = C(110) TO O(111) 
U(IJ) .0, 0.04000 = C(120) TO C(119) 
U(IJ) .0, 0.04000 = C(120) TO N(121) 
U(IJ) .0, 0.04000 = C(140) TO C(139) 
U(IJ) .0, 0.04000 = C(170) TO C(169) 
U(IJ) .0, 0.04000 = NA(182) TO O(123,-1,1,1,1,1) 
U(IJ) .0, 0.04000 = NA(182) TO O(88) 
U(IJ) .0, 0.04000 = NA(182) TO O(62) 
U(IJ) .0, 0.04000 = NA(182) TO O(64) 
U(IJ) .0, 0.04000 = NA(182) TO O(42) 
U(IJ) .0, 0.08000 = O(79) TO C(78) 
U(IJ) .0, 0.08000 = O(9) TO C(8) 
U(IJ) .0, 0.04000 = O(123) TO C(122) 
U(IJ) .0, 0.08000 = C(1031) TO C(30) 
U(IJ) .0, 0.08000 = C(1032) TO C(30) 
U(IJ) .0, 0.08000 = C(1033) TO C(30) 
U(IJ) .0, 0.08000 = C(1051) TO C(50) 
U(IJ) .0, 0.08000 = C(1052) TO C(50) 
U(IJ) .0, 0.08000 = C(1053) TO C(50) 
U(IJ) .0, 0.08000 = F(1160) TO C(159) 
U(IJ) .0, 0.08000 = F(1161) TO C(159) 
U(IJ) .0, 0.08000 = F(1162) TO C(159) 
U(IJ) .0, 0.08000 = F(1164) TO C(163) 
U(IJ) .0, 0.08000 = F(1165) TO C(163) 
U(IJ) .0, 0.08000 = F(1166) TO C(163) 
U(IJ) .0, 0.08000 = F(1132) TO C(131) 
U(IJ) .0, 0.08000 = F(1133) TO C(131) 
U(IJ) .0, 0.08000 = F(1134) TO C(131) 
U(IJ) .0, 0.08000 = F(1174) TO C(173) 
U(IJ) .0, 0.08000 = F(1175) TO C(173) 
U(IJ) .0, 0.08000 = F(1176) TO C(173) 
U(IJ) .0, 0.08000 = F(1178) TO C(177) 
U(IJ) .0, 0.08000 = F(1179) TO C(177) 
U(IJ) .0, 0.08000 = F(1180) TO C(177) 
U(IJ) .0, 0.08000 = F(138) TO C(135) 
U(IJ) .0, 0.08000 = F(1136) TO C(135) 
U(IJ) .0, 0.08000 = F(1137) TO C(135) 
U(IJ) .0, 0.08000 = F(1138) TO C(135) 
U(IJ) .0, 0.08000 = F(1146) TO C(145) 
U(IJ) .0, 0.08000 = F(1147) TO C(145) 
U(IJ) .0, 0.08000 = F(1148) TO C(145) 
U(IJ) .0, 0.08000 = F(1150) TO C(149) 
U(IJ) .0, 0.08000 = F(1151) TO C(149) 
U(IJ) .0, 0.08000 = F(1152) TO C(149) 
U(IJ) .0, 0.08000 = C(31) TO C(30) 
U(IJ) .0, 0.08000 = C(32) TO C(30) 
U(IJ) .0, 0.08000 = C(33) TO C(30) 
U(IJ) .0, 0.04000 = C(155) TO C(159) 
U(IJ) .0, 0.04000 = C(155) TO C(154) 
U(IJ) .0, 0.04000 = C(155) TO C(156) 
U(IJ) .0, 0.04000 = B(124) TO C(125) 
U(IJ) .0, 0.04000 = B(124) TO C(139) 
U(IJ) .0, 0.04000 = B(124) TO C(153) 
U(IJ) .0, 0.04000 = B(124) TO C(167) 
U(IJ) .0, 0.04000 = C(125) TO C(126) 
U(IJ) .0, 0.04000 = C(125) TO C(130) 
U(IJ) .0, 0.04000 = C(126) TO C(127) 
U(IJ) .0, 0.04000 = C(127) TO C(128) 
U(IJ) .0, 0.04000 = C(127) TO C(131) 
U(IJ) .0, 0.04000 = C(128) TO C(129) 
U(IJ) .0, 0.04000 = C(129) TO C(130) 
U(IJ) .0, 0.04000 = C(129) TO C(135) 
U(IJ) .0, 0.08000 = C(131) TO F(132) 
U(IJ) .0, 0.08000 = C(131) TO F(133) 
U(IJ) .0, 0.08000 = C(131) TO F(134) 
U(IJ) .0, 0.08000 = C(135) TO F(136) 
U(IJ) .0, 0.08000 = C(135) TO F(137) 
U(IJ) .0, 0.04000 = C(139) TO C(144) 
U(IJ) .0, 0.04000 = C(142) TO C(143) 
U(IJ) .0, 0.04000 = C(143) TO C(144) 
U(IJ) .0, 0.04000 = C(143) TO C(149) 
U(IJ) .0, 0.04000 = C(153) TO C(154) 
U(IJ) .0, 0.04000 = C(153) TO C(158) 
U(IJ) .0, 0.04000 = C(156) TO C(157) 
U(IJ) .0, 0.04000 = C(157) TO C(158) 
U(IJ) .0, 0.04000 = C(157) TO C(163) 
U(IJ) .0, 0.08000 = C(163) TO F(164) 
U(IJ) .0, 0.08000 = C(163) TO F(165) 
U(IJ) .0, 0.08000 = C(163) TO F(166) 
U(IJ) .0, 0.04000 = C(167) TO C(168) 
U(IJ) .0, 0.04000 = C(167) TO C(172) 
U(IJ) .0, 0.04000 = C(168) TO C(169) 
U(IJ) .0, 0.04000 = C(169) TO C(173) 
U(IJ) .0, 0.08000 = O(80) TO N(81) 
U(IJ) .0, 0.04000 = N(81) TO C(82) 
U(IJ) .0, 0.04000 = N(81) TO C(86) 
U(IJ) .0, 0.04000 = C(82) TO C(83) 
U(IJ) .0, 0.04000 = C(83) TO C(84) 
U(IJ) .0, 0.04000 = C(83) TO C(87) 
U(IJ) .0, 0.04000 = C(84) TO C(85) 
U(IJ) .0, 0.04000 = C(85) TO C(86) 
U(IJ) .0, 0.04000 = C(85) TO C(122) 
U(IJ) .0, 0.04000 = C(87) TO O(88) 
U(IJ) .0, 0.04000 = C(87) TO N(89) 
U(IJ) .0, 0.04000 = N(89) TO C(90) 
U(IJ) .0, 0.04000 = C(90) TO C(91) 
U(IJ) .0, 0.04000 = C(91) TO O(92) 
U(IJ) .0, 0.04000 = O(92) TO C(93) 
U(IJ) .0, 0.04000 = C(93) TO C(94) 
U(IJ) .0, 0.04000 = C(93) TO C(98) 
U(IJ) .0, 0.04000 = C(94) TO C(95) 
U(IJ) .0, 0.04000 = C(95) TO C(96) 
U(IJ) .0, 0.04000 = C(96) TO C(97) 
U(IJ) .0, 0.04000 = C(96) TO O(99) 
U(IJ) .0, 0.04000 = C(97) TO C(98) 
U(IJ) .0, 0.04000 = O(99) TO C(100) 
U(IJ) .0, 0.04000 = C(100) TO C(101) 
U(IJ) .0, 0.04000 = C(101) TO O(102) 
U(IJ) .0, 0.04000 = O(102) TO C(103) 
U(IJ) .0, 0.04000 = C(103) TO C(104) 
U(IJ) .0, 0.04000 = C(104) TO O(105) 
U(IJ) .0, 0.04000 = O(105) TO C(106) 
U(IJ) .0, 0.04000 = C(106) TO C(107) 
U(IJ) .0, 0.04000 = C(107) TO O(108) 
U(IJ) .0, 0.04000 = O(108) TO C(109) 
U(IJ) .0, 0.04000 = O(111) TO C(112) 
U(IJ) .0, 0.04000 = C(112) TO C(113) 
U(IJ) .0, 0.04000 = C(112) TO C(117) 
U(IJ) .0, 0.04000 = C(113) TO C(114) 
U(IJ) .0, 0.04000 = C(114) TO C(115) 
U(IJ) .0, 0.04000 = C(115) TO C(116) 
U(IJ) .0, 0.04000 = C(115) TO O(118) 
U(IJ) .0, 0.04000 = C(116) TO C(117) 
U(IJ) .0, 0.04000 = O(118) TO C(119) 
U(IJ) .0, 0.04000 = N(121) TO C(122) 
U(IJ) .0, 0.04000 = C(54) TO C(55) 
U(IJ) .0, 0.04000 = C(54) TO C(48) 
U(IJ) .0, 0.04000 = C(55) TO C(56) 
U(IJ) .0, 0.04000 = C(55) TO C(61) 
U(IJ) .0, 0.04000 = C(56) TO C(57) 
U(IJ) .0, 0.08000 = C(57) TO O(58) 
U(IJ) .0, 0.04000 = C(57) TO C(59) 
U(IJ) .0, 0.04000 = C(59) TO C(60) 
U(IJ) .0, 0.04000 = C(60) TO C(61) 
U(IJ) .0, 0.04000 = C(60) TO C(63) 
U(IJ) .0, 0.04000 = C(61) TO O(62) 
U(IJ) .0, 0.04000 = C(63) TO C(29) 
U(IJ) .0, 0.04000 = O(64) TO C(65) 
U(IJ) .0, 0.04000 = O(64) TO C(49) 
U(IJ) .0, 0.04000 = C(65) TO C(66) 
U(IJ) .0, 0.04000 = C(66) TO O(67) 
U(IJ) .0, 0.04000 = O(67) TO C(68) 
U(IJ) .0, 0.04000 = C(68) TO C(69) 
U(IJ) .0, 0.04000 = C(68) TO C(73) 
U(IJ) .0, 0.04000 = C(69) TO C(70) 
U(IJ) .0, 0.04000 = C(70) TO C(71) 
U(IJ) .0, 0.04000 = C(71) TO C(72) 
U(IJ) .0, 0.04000 = C(71) TO O(74) 
U(IJ) .0, 0.04000 = C(72) TO C(73) 
U(IJ) .0, 0.04000 = O(74) TO C(75) 
U(IJ) .0, 0.04000 = C(75) TO C(76) 
U(IJ) .0, 0.04000 = C(76) TO N(77) 
U(IJ) .0, 0.04000 = N(77) TO C(78) 
U(IJ) .0, 0.04000 = C(78) TO C(6) 
U(IJ) .0, 0.08000 = C(1) TO N(2) 
U(IJ) .0, 0.04000 = N(2) TO C(3) 
U(IJ) .0, 0.04000 = N(2) TO C(7) 
U(IJ) .0, 0.04000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = C(4) TO C(5) 
U(IJ) .0, 0.04000 = C(4) TO C(8) 
U(IJ) .0, 0.04000 = C(5) TO C(6) 
U(IJ) .0, 0.04000 = C(6) TO C(7) 
U(IJ) .0, 0.04000 = C(8) TO N(10) 
U(IJ) .0, 0.04000 = C(24) TO C(25) 
U(IJ) .0, 0.04000 = C(24) TO C(29) 
U(IJ) .0, 0.04000 = C(24) TO O(23) 
U(IJ) .0, 0.04000 = C(25) TO C(26) 
U(IJ) .0, 0.04000 = C(25) TO C(34) 
U(IJ) .0, 0.04000 = C(26) TO C(27) 
U(IJ) .0, 0.04000 = C(27) TO C(28) 
U(IJ) .0, 0.04000 = C(27) TO C(30) 
U(IJ) .0, 0.04000 = C(28) TO C(29) 
U(IJ) .0, 0.04000 = C(34) TO C(35) 
U(IJ) .0, 0.04000 = C(35) TO C(36) 
U(IJ) .0, 0.04000 = C(35) TO C(41) 
U(IJ) .0, 0.04000 = C(36) TO C(37) 
U(IJ) .0, 0.08000 = C(37) TO O(38) 
U(IJ) .0, 0.04000 = C(37) TO C(39) 
U(IJ) .0, 0.04000 = C(39) TO C(40) 
U(IJ) .0, 0.04000 = C(40) TO C(41) 
U(IJ) .0, 0.04000 = C(40) TO C(43) 
U(IJ) .0, 0.04000 = C(41) TO O(42) 
U(IJ) .0, 0.04000 = C(43) TO C(44) 
U(IJ) .0, 0.04000 = C(44) TO C(45) 
U(IJ) .0, 0.04000 = C(44) TO C(49) 
U(IJ) .0, 0.04000 = C(45) TO C(46) 
U(IJ) .0, 0.04000 = C(46) TO C(47) 
U(IJ) .0, 0.04000 = C(46) TO C(50) 
U(IJ) .0, 0.04000 = C(47) TO C(48) 
U(IJ) .0, 0.04000 = C(48) TO C(49) 
U(IJ) .0, 0.08000 = C(50) TO C(51) 
U(IJ) .0, 0.08000 = C(50) TO C(52) 
U(IJ) .0, 0.08000 = C(50) TO C(53) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.400000 , 0.050000 = C(177) TO F(179) 
ANGLE 120.000000 , 1.000000 = C(16) TO C(17) TO O(20) 
PLANAR 0.010000  O(1013) C(1014) C(1015) C(1016) C(1017) C(1018) C(1019) O(1020)
 
DISTANCE 1.500000 , 0.020000 = C(171) TO C(177) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-5 14 -13 x .
5 -14 13 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1996546'
loop_
_audit_author_name
_audit_author_address
'Richard Knighton'
;Universite de Strasbourg
France
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
#==============================================================================

# start Validation Reply Form
_vrf_PLAT027_1                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      18.20 Degree
RESPONSE: Crystals were extremely small and poorly diffracting. 
Synchrotron radiation was used but despite this the data were 
extremely weak with many reflections missed.
;
_vrf_PLAT089_1                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.49 Note  
RESPONSE: Crystals were extremely small and poorly diffracting.
Synchrotron radiation was used but despite this the data were 
extremely weak with many reflections missed.
;
_vrf_PLAT213_1                   
;
PROBLEM: Atom C74             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: The data for this structure were of low quality. 
The solution was modelled to account for the disorder present. 
However in some cases this did not result in a reasonable solution. 
C74 was one of these cases, thus the disorder was not modelled.
;
_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0112 Ang.  
RESPONSE: Crystals were extremely small and poorly diffracting. 
Synchrotron radiation was used but despite this the data were 
extremely weak with many reflections missed.
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O10      ..N37      .       2.83 Ang.  
RESPONSE: This short O10-N36 distance arises from an intermolecular 
hydrogen-bond between a methyl pyridinium and an oxygen. 
The N10-N36 distance is short as a result.
;
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         36 Note  
RESPONSE: Crystals were extremely small and poorly diffracting. 
Synchrotron radiation was used but despite this the data were 
extremely weak with many reflections missed.
;
# end Validation Reply Form
_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                   11.2073(7)
_cell_length_b                   20.3291(15)
_cell_length_c                   25.6084(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5834.5(4)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ac'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-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 0.0033 0.0016 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 0.0061 0.0033 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 0.0106 0.0060 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'
Cl 0.1484 0.1585 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            4

# Given Formula = C16 H16.50 Cl0.25 N0.75 O3 
# Dc =      0.31 Fooo =   2336.00 Mu =      0.33 M =    276.17
# Found Formula = C64.00 H66 Cl1 N3 O12 
# Dc =      1.26 FOOO =   2336.00 Mu =      1.31 M =   1104.69

_chemical_formula_sum            'C64 H66 Cl1 N3 O12'
_chemical_formula_moiety         'C64 H66 N3 O12, Cl'
_chemical_compound_source        synthesised
_chemical_formula_weight         1104.69


_cell_measurement_reflns_used    4094
_cell_measurement_theta_min      2
_cell_measurement_theta_max      19
_cell_measurement_temperature    100

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?

_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.131

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'silicon (111) monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            5509
_reflns_number_total             5144
_diffrn_reflns_av_R_equivalents  0.135
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5144 
# Theoretical number of reflections is about 8107 


_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_max         24.270
_diffrn_measured_fraction_theta_max 0.879

_diffrn_reflns_theta_full        18.202
_diffrn_measured_fraction_theta_full 0.986


_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              0
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   3.85
_oxford_diffrn_Wilson_scale      0.03

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

_refine_diff_density_min         -0.64
_refine_diff_density_max         0.54


# 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>-3.0\s(I)
_refine_ls_number_reflns         4432
_refine_ls_number_restraints     1313
_refine_ls_number_parameters     808
_oxford_refine_ls_R_factor_ref   0.1070
_refine_ls_wR_factor_ref         0.0947
_refine_ls_goodness_of_fit_ref   1.0287
_refine_ls_shift/su_max          0.0005168
_refine_ls_shift/su_mean         0.0000229


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4432
_refine_ls_R_factor_all          0.1070
_refine_ls_wR_factor_all         0.0947

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2769
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_gt          0.0752

# 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 unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #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/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.127E+04 0.149E+04 827. 252. 0.525 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
O41 O 0.7813(15) 0.7216(6) 0.1797(7) 0.0677 0.5112 Uani . . . . . .
O141 O 0.8039(13) 0.6941(10) 0.1835(8) 0.0985 0.4888 Uani . . . . . .
O132 O 0.1836(16) 0.6822(8) 0.2641(7) 0.0759 0.3885 Uani . . . 9 . .
Cl2 Cl 0.4161(4) 0.5720(2) 0.1298(3) 0.1427 0.5899 Uani . . . 1 . .
C173 C 0.4693(17) -0.1596(8) 0.0095(7) 0.0790 0.4035 Uani D U . 7 . .
C174 C 0.6077(16) -0.1884(8) 0.0792(9) 0.1087 0.4035 Uani D U . 7 . .
C175 C 0.708(2) -0.1570(8) -0.0090(7) 0.1047 0.4035 Uani D U . 7 . .
C180 C 0.1393(12) -0.1482(6) 0.0515(6) 0.0769 0.5892 Uani D U . 4 . .
C181 C -0.0331(14) -0.1448(6) 0.1121(5) 0.1004 0.5892 Uani D U . 4 . .
C182 C 0.1697(16) -0.1829(7) 0.1446(6) 0.1172 0.5892 Uani D U . 4 . .
Cl1 Cl 0.3855(7) 0.6434(6) 0.0774(3) 0.1572 0.4101 Uani . . . 3 . .
O4 O 0.6509(5) 0.1264(2) 0.09813(18) 0.0520 1.0000 Uani . . . . . .
C5 C 0.6268(7) 0.0593(3) 0.0852(3) 0.0519 1.0000 Uani . . . . . .
C6 C 0.6500(7) 0.0115(3) 0.1217(3) 0.0544 1.0000 Uani . . . . . .
C7 C 0.6837(6) 0.0257(4) 0.1776(3) 0.0529 1.0000 Uani . . . . . .
C8 C 0.5909(7) -0.0007(4) 0.2148(3) 0.0560 1.0000 Uani . . . . . .
C9 C 0.4698(8) 0.0315(4) 0.2148(3) 0.0587 1.0000 Uani . . . . . .
O10 O 0.4550(5) 0.0833(2) 0.1895(2) 0.0661 1.0000 Uani . . . . . .
C11 C 0.3689(7) 0.0027(4) 0.2451(3) 0.0548 1.0000 Uani . . . . . .
C12 C 0.3903(7) -0.0522(4) 0.2726(3) 0.0634 1.0000 Uani . . . . . .
C13 C 0.5051(8) -0.0841(4) 0.2738(3) 0.0660 1.0000 Uani . . . . . .
C14 C 0.6038(8) -0.0553(4) 0.2438(3) 0.0636 1.0000 Uani . . . . . .
O15 O 0.5197(6) -0.1384(3) 0.2962(2) 0.0805 1.0000 Uani . . . . . .
C16 C 0.2484(7) 0.0338(4) 0.2394(3) 0.0542 1.0000 Uani . . . . . .
C17 C 0.1952(7) 0.0198(4) 0.1863(3) 0.0534 1.0000 Uani . . . . . .
C18 C 0.1674(7) 0.0690(3) 0.1496(3) 0.0512 1.0000 Uani . . . . . .
O19 O 0.1758(5) 0.1361(2) 0.16596(19) 0.0565 1.0000 Uani . . . . . .
C20 C 0.0578(7) 0.1598(3) 0.1802(3) 0.0660 1.0000 Uani . . . . . .
C21 C 0.0652(8) 0.2291(4) 0.2030(3) 0.0662 1.0000 Uani . . . . . .
O22 O 0.1256(5) 0.2702(2) 0.1663(2) 0.0649 1.0000 Uani . . . . . .
C23 C 0.1247(7) 0.3378(3) 0.1774(3) 0.0561 1.0000 Uani . . . . . .
C24 C 0.1842(8) 0.3772(4) 0.1413(3) 0.0658 1.0000 Uani . . . . . .
C25 C 0.1827(7) 0.4457(4) 0.1484(3) 0.0665 1.0000 Uani . . . . . .
C26 C 0.1200(8) 0.4711(4) 0.1912(4) 0.0708 1.0000 Uani . . . . . .
O27 O 0.1163(6) 0.5407(3) 0.2003(2) 0.0821 1.0000 Uani . . . . . .
C28 C 0.0862(9) 0.5772(4) 0.1569(4) 0.0904 1.0000 Uani . . . . . .
C29 C 0.0951(8) 0.6507(4) 0.1723(4) 0.0749 1.0000 Uani D . . . . .
N30 N 0.2197(6) 0.6660(3) 0.1827(3) 0.0652 1.0000 Uani D . . . . .
C31 C 0.2519(8) 0.6932(6) 0.2256(4) 0.0865 1.0000 Uani D . . . . .
O32 O 0.1849(11) 0.7305(7) 0.2558(5) 0.1175 0.6115 Uani . . . 8 . .
C33 C 0.3840(9) 0.7036(5) 0.2354(3) 0.0759 1.0000 Uani . . . . . .
C34 C 0.4724(8) 0.6943(4) 0.1973(3) 0.0695 1.0000 Uani . . . . . .
C35 C 0.5921(8) 0.7004(4) 0.2102(3) 0.0608 1.0000 Uani . . . . . .
C36 C 0.6208(8) 0.7144(4) 0.2610(3) 0.0573 1.0000 Uani . . . . . .
N37 N 0.5353(6) 0.7213(3) 0.2974(2) 0.0558 1.0000 Uani . . . . . .
C38 C 0.4205(7) 0.7168(4) 0.2850(3) 0.0653 1.0000 Uani . . . . . .
C39 C 0.5698(7) 0.7330(4) 0.3514(3) 0.0598 1.0000 Uani . . . . . .
C40 C 0.6930(8) 0.6880(5) 0.1714(4) 0.0706 1.0000 Uani D . . . . .
N42 N 0.6670(6) 0.6549(3) 0.1296(2) 0.0588 1.0000 Uani D . . . . .
C43 C 0.7569(7) 0.6384(3) 0.0910(3) 0.0606 1.0000 Uani D . . . . .
C44 C 0.7382(8) 0.5663(3) 0.0737(3) 0.0661 1.0000 Uani . . . . . .
O45 O 0.7707(5) 0.5254(2) 0.1162(2) 0.0627 1.0000 Uani . . . . . .
C46 C 0.7525(8) 0.4570(4) 0.1080(3) 0.0569 1.0000 Uani . . . . . .
C47 C 0.6474(8) 0.4330(4) 0.0881(3) 0.0598 1.0000 Uani . . . . . .
C48 C 0.6350(8) 0.3645(4) 0.0808(3) 0.0563 1.0000 Uani . . . . . .
C49 C 0.7299(7) 0.3236(4) 0.0935(3) 0.0492 1.0000 Uani . . . . . .
O50 O 0.7100(5) 0.2571(2) 0.0822(2) 0.0545 1.0000 Uani . . . . . .
C51 C 0.7986(7) 0.2130(3) 0.1015(3) 0.0557 1.0000 Uani . . . . . .
C52 C 0.7668(7) 0.1437(3) 0.0812(3) 0.0552 1.0000 Uani . . . . . .
C53 C 0.8308(7) 0.3485(3) 0.1157(3) 0.0529 1.0000 Uani . . . . . .
C54 C 0.8440(8) 0.4169(4) 0.1218(3) 0.0610 1.0000 Uani . . . . . .
C55 C 0.0669(8) 0.4329(4) 0.2271(4) 0.0700 1.0000 Uani . . . . . .
C56 C 0.0706(8) 0.3645(4) 0.2206(3) 0.0655 1.0000 Uani . . . . . .
C57 C 0.1322(7) 0.0557(4) 0.0997(3) 0.0525 1.0000 Uani . . . . . .
C58 C 0.1133(7) 0.1080(4) 0.0583(3) 0.0586 1.0000 Uani . . . . . .
C59 C 0.2257(7) 0.1446(4) 0.0444(3) 0.0536 1.0000 Uani . . . . . .
C60 C 0.3288(8) 0.1076(4) 0.0213(3) 0.0566 1.0000 Uani . . . . . .
O61 O 0.3175(5) 0.0483(2) 0.01110(19) 0.0626 1.0000 Uani . . . . . .
C62 C 0.4445(7) 0.1402(4) 0.0134(3) 0.0517 1.0000 Uani . . . . . .
C63 C 0.4505(8) 0.2064(4) 0.0177(3) 0.0569 1.0000 Uani . . . . . .
C64 C 0.3463(8) 0.2458(4) 0.0344(3) 0.0563 1.0000 Uani . . . . . .
C65 C 0.2376(7) 0.2112(4) 0.0491(3) 0.0495 1.0000 Uani . . . . . .
O66 O 0.3518(5) 0.3071(2) 0.03548(19) 0.0586 1.0000 Uani . . . . . .
C67 C 0.5483(7) 0.0992(4) -0.0032(3) 0.0557 1.0000 Uani . . . . . .
C68 C 0.5827(7) 0.0459(4) 0.0357(3) 0.0507 1.0000 Uani . . . . . .
C69 C 0.5669(7) -0.0197(3) 0.0215(3) 0.0637 1.0000 Uani . . . . . .
C70 C 0.5959(7) -0.0716(4) 0.0555(3) 0.0607 1.0000 Uani D U . . . .
C71 C 0.6358(7) -0.0543(4) 0.1056(3) 0.0595 1.0000 Uani . . . . . .
C72 C 0.5902(6) -0.1456(3) 0.0381(3) 0.0809 1.0000 Uani D U . . . .
C73 C 0.5267(12) -0.1528(5) -0.0108(5) 0.0677 0.5965 Uani D U . 6 . .
C74 C 0.5183(18) -0.1848(7) 0.0812(6) 0.1743 0.5965 Uani D U . 6 . .
C75 C 0.7100(16) -0.1732(7) 0.0357(7) 0.1709 0.5965 Uani D U . 6 . .
C76 C 0.1139(7) -0.0108(4) 0.0860(3) 0.0633 1.0000 Uani . U . . . .
C77 C 0.1340(7) -0.0616(3) 0.1198(3) 0.0603 1.0000 Uani D U . . . .
C78 C 0.1778(7) -0.0463(4) 0.1704(3) 0.0585 1.0000 Uani . U . . . .
C79 C 0.1061(7) -0.1346(3) 0.1060(3) 0.0787 1.0000 Uani D U . . . .
C80 C 0.0752(15) -0.1419(8) 0.0471(8) 0.0723 0.4108 Uani D U . 5 . .
C81 C 0.0148(19) -0.1577(7) 0.1372(7) 0.1072 0.4108 Uani D U . 5 . .
C82 C 0.225(2) -0.1747(9) 0.1174(7) 0.1022 0.4108 Uani D U . 5 . .
H1731 H 0.4595 -0.1289 -0.0186 0.1089 0.4035 Uiso R . . 7 . .
H1733 H 0.4713 -0.2033 -0.0044 0.1090 0.4035 Uiso R . . 7 . .
H1732 H 0.4038 -0.1556 0.0336 0.1090 0.4035 Uiso R . . 7 . .
H1742 H 0.6879 -0.1817 0.0934 0.1650 0.4035 Uiso R . . 7 . .
H1741 H 0.6001 -0.2332 0.0656 0.1649 0.4035 Uiso R . . 7 . .
H1743 H 0.5464 -0.1797 0.1058 0.1650 0.4035 Uiso R . . 7 . .
H1802 H 0.2210 -0.1354 0.0464 0.1180 0.5892 Uiso R . . 4 . .
H1803 H 0.1302 -0.1944 0.0447 0.1179 0.5892 Uiso R . . 4 . .
H1801 H 0.0885 -0.1240 0.0284 0.1179 0.5892 Uiso R . . 4 . .
H1811 H -0.0673 -0.1097 0.1322 0.1519 0.5892 Uiso R . . 4 . .
H1813 H -0.0485 -0.1858 0.1293 0.1520 0.5892 Uiso R . . 4 . .
H1812 H -0.0692 -0.1455 0.0782 0.1520 0.5892 Uiso R . . 4 . .
H1822 H 0.1390 -0.1761 0.1793 0.1769 0.5892 Uiso R . . 4 . .
H1823 H 0.1529 -0.2275 0.1343 0.1769 0.5892 Uiso R . . 4 . .
H1821 H 0.2547 -0.1754 0.1445 0.1770 0.5892 Uiso R . . 4 . .
H72 H 0.7603 0.0058 0.1853 0.0637 1.0000 Uiso R . . . . .
H71 H 0.6905 0.0726 0.1821 0.0638 1.0000 Uiso R . . . . .
H121 H 0.3300 -0.0700 0.2925 0.0759 1.0000 Uiso R . . . . .
H141 H 0.6785 -0.0758 0.2449 0.0761 1.0000 Uiso R . . . . .
H161 H 0.1955 0.0164 0.2657 0.0672 1.0000 Uiso R . . . . .
H162 H 0.2583 0.0809 0.2438 0.0671 1.0000 Uiso R . . . . .
H202 H 0.0222 0.1308 0.2060 0.0778 1.0000 Uiso R . . . . .
H201 H 0.0079 0.1605 0.1490 0.0778 1.0000 Uiso R . . . . .
H212 H 0.1087 0.2290 0.2356 0.0809 1.0000 Uiso R . . . . .
H211 H -0.0159 0.2461 0.2089 0.0810 1.0000 Uiso R . . . . .
H241 H 0.2254 0.3586 0.1120 0.0780 1.0000 Uiso R . . . . .
H251 H 0.2239 0.4734 0.1249 0.0820 1.0000 Uiso R . . . . .
H281 H 0.1421 0.5668 0.1291 0.1081 1.0000 Uiso R . . . . .
H282 H 0.0045 0.5667 0.1465 0.1080 1.0000 Uiso R . . . . .
H292 H 0.0463 0.6587 0.2032 0.0900 1.0000 Uiso R . . . . .
H291 H 0.0672 0.6780 0.1439 0.0901 1.0000 Uiso R . . . . .
H341 H 0.4504 0.6832 0.1630 0.0838 1.0000 Uiso R . . . . .
H361 H 0.7007 0.7197 0.2703 0.0709 1.0000 Uiso R . . . . .
H381 H 0.3641 0.7231 0.3116 0.0779 1.0000 Uiso R . . . . .
H393 H 0.5170 0.7113 0.3752 0.0911 1.0000 Uiso R . . . . .
H392 H 0.5677 0.7798 0.3579 0.0910 1.0000 Uiso R . . . . .
H391 H 0.6493 0.7179 0.3566 0.0914 1.0000 Uiso R . . . . .
H431 H 0.8360 0.6442 0.1061 0.0717 1.0000 Uiso R . . . . .
H432 H 0.7472 0.6663 0.0611 0.0719 1.0000 Uiso R . . . . .
H441 H 0.7901 0.5571 0.0437 0.0789 1.0000 Uiso R . . . . .
H442 H 0.6551 0.5589 0.0644 0.0789 1.0000 Uiso R . . . . .
H471 H 0.5856 0.4608 0.0788 0.0711 1.0000 Uiso R . . . . .
H481 H 0.5640 0.3467 0.0673 0.0669 1.0000 Uiso R . . . . .
H512 H 0.8759 0.2260 0.0883 0.0689 1.0000 Uiso R . . . . .
H511 H 0.7994 0.2141 0.1399 0.0689 1.0000 Uiso R . . . . .
H522 H 0.8233 0.1123 0.0956 0.0638 1.0000 Uiso R . . . . .
H521 H 0.7709 0.1428 0.0431 0.0641 1.0000 Uiso R . . . . .
H531 H 0.8912 0.3210 0.1278 0.0638 1.0000 Uiso R . . . . .
H541 H 0.9144 0.4345 0.1356 0.0719 1.0000 Uiso R . . . . .
H551 H 0.0268 0.4516 0.2557 0.0829 1.0000 Uiso R . . . . .
H561 H 0.0362 0.3372 0.2455 0.0779 1.0000 Uiso R . . . . .
H581 H 0.0531 0.1389 0.0707 0.0679 1.0000 Uiso R . . . . .
H582 H 0.0836 0.0857 0.0274 0.0679 1.0000 Uiso R . . . . .
H631 H 0.5222 0.2281 0.0102 0.0698 1.0000 Uiso R . . . . .
H651 H 0.1736 0.2358 0.0624 0.0623 1.0000 Uiso R . . . . .
H672 H 0.6161 0.1276 -0.0093 0.0661 1.0000 Uiso R . . . . .
H671 H 0.5268 0.0779 -0.0356 0.0662 1.0000 Uiso R . . . . .
H691 H 0.5347 -0.0290 -0.0113 0.0757 1.0000 Uiso R . . . . .
H711 H 0.6540 -0.0875 0.1293 0.0711 1.0000 Uiso R . . . . .
H733 H 0.5132 -0.1986 -0.0172 0.1029 0.5965 Uiso R . . 6 . .
H732 H 0.5744 -0.1350 -0.0383 0.1030 0.5965 Uiso R . . 6 . .
H731 H 0.4517 -0.1306 -0.0095 0.1029 0.5965 Uiso R . . 6 . .
H741 H 0.5019 -0.2283 0.0683 0.2660 0.5965 Uiso R . . 6 . .
H742 H 0.5643 -0.1874 0.1129 0.2660 0.5965 Uiso R . . 6 . .
H743 H 0.4442 -0.1624 0.0878 0.2659 0.5965 Uiso R . . 6 . .
H752 H 0.7083 -0.2130 0.0157 0.2490 0.5965 Uiso R . . 6 . .
H753 H 0.7355 -0.1829 0.0706 0.2489 0.5965 Uiso R . . 6 . .
H751 H 0.7642 -0.1424 0.0199 0.2490 0.5965 Uiso R . . 6 . .
H761 H 0.0864 -0.0202 0.0523 0.0758 1.0000 Uiso R . . . . .
H781 H 0.1950 -0.0797 0.1936 0.0699 1.0000 Uiso R . . . . .
H802 H 0.0716 -0.1878 0.0382 0.1079 0.4108 Uiso R . . 5 . .
H803 H 0.1360 -0.1212 0.0268 0.1079 0.4108 Uiso R . . 5 . .
H801 H -0.0002 -0.1217 0.0396 0.1080 0.4108 Uiso R . . 5 . .
H811 H -0.0141 -0.1986 0.1234 0.1610 0.4108 Uiso R . . 5 . .
H813 H 0.0437 -0.1648 0.1722 0.1609 0.4108 Uiso R . . 5 . .
H812 H -0.0494 -0.1263 0.1378 0.1610 0.4108 Uiso R . . 5 . .
H822 H 0.2125 -0.2204 0.1092 0.1570 0.4108 Uiso R . . 5 . .
H821 H 0.2454 -0.1704 0.1538 0.1570 0.4108 Uiso R . . 5 . .
H823 H 0.2884 -0.1576 0.0963 0.1570 0.4108 Uiso R . . 5 . .
H1753 H 0.7041 -0.2010 -0.0227 0.1590 0.4035 Uiso R . . 7 . .
H1751 H 0.7841 -0.1501 0.0076 0.1590 0.4035 Uiso R . . 7 . .
H1752 H 0.6989 -0.1264 -0.0372 0.1589 0.4035 Uiso R . . 7 . .
H301 H 0.2738(17) 0.652(3) 0.1613(15) 0.0781 1.0000 Uiso D . . . . .
H421 H 0.5935(16) 0.651(3) 0.1213(13) 0.0700 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.38(3)
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
O41 . C40 . 1.220(16) yes
O141 . C40 . 1.287(18) yes
O132 . C31 . 1.269(17) yes
C173 . C72 . 1.57(2) yes
C173 . H1731 . 0.960 no
C173 . H1733 . 0.958 no
C173 . H1732 . 0.963 no
C174 . C72 . 1.38(2) yes
C174 . H1742 . 0.980 no
C174 . H1741 . 0.978 no
C174 . H1743 . 0.983 no
C175 . C72 . 1.80(2) yes
C175 . H1753 . 0.962 no
C175 . H1751 . 0.965 no
C175 . H1752 . 0.958 no
C180 . C79 . 1.471(17) yes
C180 . H1802 . 0.960 no
C180 . H1803 . 0.961 no
C180 . H1801 . 0.957 no
C181 . C79 . 1.582(16) yes
C181 . H1811 . 0.959 no
C181 . H1813 . 0.959 no
C181 . H1812 . 0.958 no
C182 . C79 . 1.565(16) yes
C182 . H1822 . 0.962 no
C182 . H1823 . 0.963 no
C182 . H1821 . 0.966 no
O4 . C5 . 1.430(8) yes
O4 . C52 . 1.414(8) yes
C5 . C6 . 1.372(9) yes
C5 . C68 . 1.388(10) yes
C6 . C7 . 1.508(9) yes
C6 . C71 . 1.409(10) yes
C7 . C8 . 1.509(10) yes
C7 . H72 . 0.969 no
C7 . H71 . 0.965 no
C8 . C9 . 1.507(10) yes
C8 . C14 . 1.344(9) yes
C9 . O10 . 1.247(8) yes
C9 . C11 . 1.491(10) yes
C11 . C12 . 1.340(10) yes
C11 . C16 . 1.499(10) yes
C12 . C13 . 1.441(11) yes
C12 . H121 . 0.920 no
C13 . C14 . 1.469(10) yes
C13 . O15 . 1.255(9) yes
C14 . H141 . 0.936 no
C16 . C17 . 1.511(9) yes
C16 . H161 . 0.965 no
C16 . H162 . 0.972 no
C17 . C18 . 1.407(10) yes
C17 . C78 . 1.419(10) yes
C18 . O19 . 1.429(8) yes
C18 . C57 . 1.366(9) yes
O19 . C20 . 1.454(8) yes
C20 . C21 . 1.527(9) yes
C20 . H202 . 0.972 no
C20 . H201 . 0.975 no
C21 . O22 . 1.428(8) yes
C21 . H212 . 0.968 no
C21 . H211 . 0.984 no
O22 . C23 . 1.403(8) yes
C23 . C24 . 1.395(10) yes
C23 . C56 . 1.373(10) yes
C24 . C25 . 1.405(10) yes
C24 . H241 . 0.958 no
C25 . C26 . 1.400(11) yes
C25 . H251 . 0.945 no
C26 . O27 . 1.436(9) yes
C26 . C55 . 1.342(11) yes
O27 . C28 . 1.378(9) yes
C28 . C29 . 1.548(10) yes
C28 . H281 . 0.971 no
C28 . H282 . 0.977 no
C29 . N30 . 1.456(9) yes
C29 . H292 . 0.975 no
C29 . H291 . 0.968 no
N30 . C31 . 1.279(11) yes
N30 . H301 . 0.866(17) no
C31 . O32 . 1.319(14) yes
C31 . C33 . 1.517(12) yes
C33 . C34 . 1.404(11) yes
C33 . C38 . 1.361(10) yes
C34 . C35 . 1.387(11) yes
C34 . H341 . 0.938 no
C35 . C36 . 1.369(10) yes
C35 . C40 . 1.528(11) yes
C36 . N37 . 1.344(9) yes
C36 . H361 . 0.933 no
N37 . C38 . 1.329(9) yes
N37 . C39 . 1.457(8) yes
C38 . H381 . 0.937 no
C39 . H393 . 0.957 no
C39 . H392 . 0.966 no
C39 . H391 . 0.952 no
C40 . N42 . 1.297(10) yes
N42 . C43 . 1.451(9) yes
N42 . H421 . 0.855(17) no
C43 . C44 . 1.545(9) yes
C43 . H431 . 0.975 no
C43 . H432 . 0.958 no
C44 . O45 . 1.419(8) yes
C44 . H441 . 0.981 no
C44 . H442 . 0.973 no
O45 . C46 . 1.421(8) yes
C46 . C47 . 1.374(11) yes
C46 . C54 . 1.356(10) yes
C47 . C48 . 1.412(9) yes
C47 . H471 . 0.926 no
C48 . C49 . 1.388(10) yes
C48 . H481 . 0.940 no
C49 . O50 . 1.401(8) yes
C49 . C53 . 1.364(10) yes
O50 . C51 . 1.426(8) yes
C51 . C52 . 1.543(9) yes
C51 . H512 . 0.967 no
C51 . H511 . 0.983 no
C52 . H522 . 0.971 no
C52 . H521 . 0.976 no
C53 . C54 . 1.407(9) yes
C53 . H531 . 0.931 no
C54 . H541 . 0.935 no
C55 . C56 . 1.402(10) yes
C55 . H551 . 0.939 no
C56 . H561 . 0.930 no
C57 . C58 . 1.516(9) yes
C57 . C76 . 1.411(10) yes
C58 . C59 . 1.506(10) yes
C58 . H581 . 0.974 no
C58 . H582 . 0.970 no
C59 . C60 . 1.500(10) yes
C59 . C65 . 1.366(10) yes
C60 . O61 . 1.240(8) yes
C60 . C62 . 1.471(10) yes
C62 . C63 . 1.352(10) yes
C62 . C67 . 1.493(10) yes
C63 . C64 . 1.479(10) yes
C63 . H631 . 0.937 no
C64 . C65 . 1.456(10) yes
C64 . O66 . 1.247(8) yes
C65 . H651 . 0.939 no
C67 . C68 . 1.522(9) yes
C67 . H672 . 0.966 no
C67 . H671 . 0.967 no
C68 . C69 . 1.393(9) yes
C69 . C70 . 1.404(9) yes
C69 . H691 . 0.934 no
C70 . C71 . 1.403(10) yes
C70 . C72 . 1.571(9) yes
C71 . H711 . 0.931 no
C72 . C73 . 1.449(14) yes
C72 . C74 . 1.581(18) yes
C72 . C75 . 1.457(17) yes
C73 . H733 . 0.956 no
C73 . H732 . 0.955 no
C73 . H731 . 0.954 no
C74 . H741 . 0.963 no
C74 . H742 . 0.963 no
C74 . H743 . 0.962 no
C75 . H752 . 0.957 no
C75 . H753 . 0.959 no
C75 . H751 . 0.961 no
C76 . C77 . 1.365(9) yes
C76 . H761 . 0.936 no
C77 . C78 . 1.420(10) yes
C77 . C79 . 1.557(9) yes
C78 . H781 . 0.921 no
C79 . C80 . 1.56(2) yes
C79 . C81 . 1.38(2) yes
C79 . C82 . 1.58(2) yes
C80 . H802 . 0.961 no
C80 . H803 . 0.954 no
C80 . H801 . 0.958 no
C81 . H811 . 0.960 no
C81 . H813 . 0.963 no
C81 . H812 . 0.962 no
C82 . H822 . 0.963 no
C82 . H821 . 0.965 no
C82 . H823 . 0.962 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
C72 . C173 . H1731 . 109.4 no
C72 . C173 . H1733 . 108.8 no
H1731 . C173 . H1733 . 109.1 no
C72 . C173 . H1732 . 110.1 no
H1731 . C173 . H1732 . 109.9 no
H1733 . C173 . H1732 . 109.4 no
C72 . C174 . H1742 . 109.1 no
C72 . C174 . H1741 . 107.8 no
H1742 . C174 . H1741 . 109.9 no
C72 . C174 . H1743 . 108.4 no
H1742 . C174 . H1743 . 111.0 no
H1741 . C174 . H1743 . 110.6 no
C72 . C175 . H1753 . 109.3 no
C72 . C175 . H1751 . 109.5 no
H1753 . C175 . H1751 . 109.6 no
C72 . C175 . H1752 . 110.1 no
H1753 . C175 . H1752 . 109.0 no
H1751 . C175 . H1752 . 109.3 no
C79 . C180 . H1802 . 108.6 no
C79 . C180 . H1803 . 109.2 no
H1802 . C180 . H1803 . 110.0 no
C79 . C180 . H1801 . 109.7 no
H1802 . C180 . H1801 . 110.1 no
H1803 . C180 . H1801 . 109.2 no
C79 . C181 . H1811 . 110.5 no
C79 . C181 . H1813 . 109.7 no
H1811 . C181 . H1813 . 109.2 no
C79 . C181 . H1812 . 109.2 no
H1811 . C181 . H1812 . 109.2 no
H1813 . C181 . H1812 . 109.1 no
C79 . C182 . H1822 . 109.2 no
C79 . C182 . H1823 . 109.2 no
H1822 . C182 . H1823 . 108.6 no
C79 . C182 . H1821 . 110.4 no
H1822 . C182 . H1821 . 109.5 no
H1823 . C182 . H1821 . 109.8 no
C5 . O4 . C52 . 109.8(6) yes
O4 . C5 . C6 . 118.9(7) yes
O4 . C5 . C68 . 117.7(6) yes
C6 . C5 . C68 . 123.4(7) yes
C5 . C6 . C7 . 123.9(7) yes
C5 . C6 . C71 . 116.8(7) yes
C7 . C6 . C71 . 119.2(7) yes
C6 . C7 . C8 . 111.0(6) yes
C6 . C7 . H72 . 109.7 no
C8 . C7 . H72 . 109.4 no
C6 . C7 . H71 . 108.8 no
C8 . C7 . H71 . 109.2 no
H72 . C7 . H71 . 108.6 no
C7 . C8 . C9 . 117.9(6) yes
C7 . C8 . C14 . 124.6(8) yes
C9 . C8 . C14 . 117.1(8) yes
C8 . C9 . O10 . 119.0(8) yes
C8 . C9 . C11 . 120.8(7) yes
O10 . C9 . C11 . 120.2(8) yes
C9 . C11 . C12 . 117.7(8) yes
C9 . C11 . C16 . 117.8(7) yes
C12 . C11 . C16 . 124.3(8) yes
C11 . C12 . C13 . 123.1(8) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 117.8 no
C12 . C13 . C14 . 118.8(7) yes
C12 . C13 . O15 . 121.5(8) yes
C14 . C13 . O15 . 119.4(8) yes
C13 . C14 . C8 . 122.5(8) yes
C13 . C14 . H141 . 118.8 no
C8 . C14 . H141 . 118.7 no
C11 . C16 . C17 . 111.4(6) yes
C11 . C16 . H161 . 109.3 no
C17 . C16 . H161 . 108.5 no
C11 . C16 . H162 . 107.6 no
C17 . C16 . H162 . 109.5 no
H161 . C16 . H162 . 110.5 no
C16 . C17 . C18 . 123.7(7) yes
C16 . C17 . C78 . 119.3(7) yes
C18 . C17 . C78 . 116.8(7) yes
C17 . C18 . O19 . 117.9(7) yes
C17 . C18 . C57 . 123.2(7) yes
O19 . C18 . C57 . 118.9(7) yes
C18 . O19 . C20 . 109.3(6) yes
O19 . C20 . C21 . 110.7(6) yes
O19 . C20 . H202 . 110.1 no
C21 . C20 . H202 . 108.8 no
O19 . C20 . H201 . 108.7 no
C21 . C20 . H201 . 109.4 no
H202 . C20 . H201 . 109.3 no
C20 . C21 . O22 . 108.3(6) yes
C20 . C21 . H212 . 110.8 no
O22 . C21 . H212 . 109.3 no
C20 . C21 . H211 . 109.4 no
O22 . C21 . H211 . 109.5 no
H212 . C21 . H211 . 109.6 no
C21 . O22 . C23 . 115.9(6) yes
O22 . C23 . C24 . 115.2(7) yes
O22 . C23 . C56 . 123.6(7) yes
C24 . C23 . C56 . 121.2(7) yes
C23 . C24 . C25 . 118.5(8) yes
C23 . C24 . H241 . 121.4 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 118.2(8) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 121.7 no
C25 . C26 . O27 . 120.3(9) yes
C25 . C26 . C55 . 123.1(8) yes
O27 . C26 . C55 . 116.5(9) yes
C26 . O27 . C28 . 114.0(7) yes
O27 . C28 . C29 . 107.3(8) yes
O27 . C28 . H281 . 108.4 no
C29 . C28 . H281 . 110.9 no
O27 . C28 . H282 . 109.3 no
C29 . C28 . H282 . 109.9 no
H281 . C28 . H282 . 110.9 no
C28 . C29 . N30 . 108.4(7) yes
C28 . C29 . H292 . 109.4 no
N30 . C29 . H292 . 110.7 no
C28 . C29 . H291 . 110.0 no
N30 . C29 . H291 . 109.0 no
H292 . C29 . H291 . 109.4 no
C29 . N30 . C31 . 121.3(8) yes
C29 . N30 . H301 . 119.0(13) no
C31 . N30 . H301 . 119.2(13) no
N30 . C31 . O132 . 114.9(12) yes
N30 . C31 . O32 . 126.3(10) yes
O132 . C31 . O32 . 45.6(9) yes
N30 . C31 . C33 . 118.5(9) yes
O132 . C31 . C33 . 119.0(11) yes
O32 . C31 . C33 . 112.1(10) yes
C31 . C33 . C34 . 123.7(8) yes
C31 . C33 . C38 . 118.4(9) yes
C34 . C33 . C38 . 117.6(9) yes
C33 . C34 . C35 . 120.3(8) yes
C33 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 120.0 no
C34 . C35 . C36 . 118.3(8) yes
C34 . C35 . C40 . 123.0(8) yes
C36 . C35 . C40 . 118.6(8) yes
C35 . C36 . N37 . 120.8(8) yes
C35 . C36 . H361 . 119.5 no
N37 . C36 . H361 . 119.6 no
C36 . N37 . C38 . 121.2(7) yes
C36 . N37 . C39 . 119.1(7) yes
C38 . N37 . C39 . 119.7(7) yes
C33 . C38 . N37 . 121.8(8) yes
C33 . C38 . H381 . 120.1 no
N37 . C38 . H381 . 118.1 no
N37 . C39 . H393 . 111.4 no
N37 . C39 . H392 . 108.6 no
H393 . C39 . H392 . 109.2 no
N37 . C39 . H391 . 109.1 no
H393 . C39 . H391 . 110.0 no
H392 . C39 . H391 . 108.5 no
C35 . C40 . O141 . 122.8(12) yes
C35 . C40 . O41 . 113.2(11) yes
O141 . C40 . O41 . 28.5(11) yes
C35 . C40 . N42 . 117.1(8) yes
O141 . C40 . N42 . 117.8(12) yes
O41 . C40 . N42 . 128.1(12) yes
C40 . N42 . C43 . 121.7(7) yes
C40 . N42 . H421 . 118.2(14) no
C43 . N42 . H421 . 118.4(14) no
N42 . C43 . C44 . 108.7(7) yes
N42 . C43 . H431 . 109.4 no
C44 . C43 . H431 . 110.6 no
N42 . C43 . H432 . 109.2 no
C44 . C43 . H432 . 108.5 no
H431 . C43 . H432 . 110.4 no
C43 . C44 . O45 . 107.5(6) yes
C43 . C44 . H441 . 109.0 no
O45 . C44 . H441 . 109.6 no
C43 . C44 . H442 . 110.3 no
O45 . C44 . H442 . 109.9 no
H441 . C44 . H442 . 110.3 no
C44 . O45 . C46 . 115.0(6) yes
O45 . C46 . C47 . 121.8(8) yes
O45 . C46 . C54 . 116.2(7) yes
C47 . C46 . C54 . 122.1(7) yes
C46 . C47 . C48 . 119.0(8) yes
C46 . C47 . H471 . 121.3 no
C48 . C47 . H471 . 119.7 no
C47 . C48 . C49 . 118.9(8) yes
C47 . C48 . H481 . 120.8 no
C49 . C48 . H481 . 120.3 no
C48 . C49 . O50 . 114.0(7) yes
C48 . C49 . C53 . 120.7(7) yes
O50 . C49 . C53 . 125.2(7) yes
C49 . O50 . C51 . 115.1(6) yes
O50 . C51 . C52 . 107.3(6) yes
O50 . C51 . H512 . 109.4 no
C52 . C51 . H512 . 109.7 no
O50 . C51 . H511 . 109.8 no
C52 . C51 . H511 . 111.1 no
H512 . C51 . H511 . 109.6 no
C51 . C52 . O4 . 109.6(6) yes
C51 . C52 . H522 . 108.8 no
O4 . C52 . H522 . 108.6 no
C51 . C52 . H521 . 110.1 no
O4 . C52 . H521 . 110.1 no
H522 . C52 . H521 . 109.6 no
C49 . C53 . C54 . 120.0(8) yes
C49 . C53 . H531 . 121.2 no
C54 . C53 . H531 . 118.8 no
C53 . C54 . C46 . 119.1(8) yes
C53 . C54 . H541 . 120.4 no
C46 . C54 . H541 . 120.5 no
C26 . C55 . C56 . 118.6(9) yes
C26 . C55 . H551 . 120.9 no
C56 . C55 . H551 . 120.5 no
C55 . C56 . C23 . 120.2(8) yes
C55 . C56 . H561 . 119.9 no
C23 . C56 . H561 . 120.0 no
C18 . C57 . C58 . 123.7(7) yes
C18 . C57 . C76 . 117.6(7) yes
C58 . C57 . C76 . 118.6(7) yes
C57 . C58 . C59 . 113.2(6) yes
C57 . C58 . H581 . 108.8 no
C59 . C58 . H581 . 109.7 no
C57 . C58 . H582 . 106.9 no
C59 . C58 . H582 . 108.9 no
H581 . C58 . H582 . 109.3 no
C58 . C59 . C60 . 119.3(7) yes
C58 . C59 . C65 . 123.4(8) yes
C60 . C59 . C65 . 117.2(7) yes
C59 . C60 . O61 . 119.5(8) yes
C59 . C60 . C62 . 120.4(7) yes
O61 . C60 . C62 . 120.0(8) yes
C60 . C62 . C63 . 118.8(8) yes
C60 . C62 . C67 . 118.3(6) yes
C63 . C62 . C67 . 122.7(8) yes
C62 . C63 . C64 . 121.6(8) yes
C62 . C63 . H631 . 119.6 no
C64 . C63 . H631 . 118.8 no
C63 . C64 . C65 . 118.2(7) yes
C63 . C64 . O66 . 120.6(8) yes
C65 . C64 . O66 . 121.2(8) yes
C64 . C65 . C59 . 122.6(8) yes
C64 . C65 . H651 . 118.4 no
C59 . C65 . H651 . 119.1 no
C62 . C67 . C68 . 114.1(6) yes
C62 . C67 . H672 . 108.9 no
C68 . C67 . H672 . 109.3 no
C62 . C67 . H671 . 107.5 no
C68 . C67 . H671 . 107.8 no
H672 . C67 . H671 . 109.1 no
C67 . C68 . C5 . 123.3(7) yes
C67 . C68 . C69 . 118.6(7) yes
C5 . C68 . C69 . 118.1(7) yes
C68 . C69 . C70 . 121.9(8) yes
C68 . C69 . H691 . 118.5 no
C70 . C69 . H691 . 119.6 no
C69 . C70 . C71 . 116.8(7) yes
C69 . C70 . C72 . 122.4(6) yes
C71 . C70 . C72 . 120.8(6) yes
C6 . C71 . C70 . 122.8(7) yes
C6 . C71 . H711 . 118.1 no
C70 . C71 . H711 . 119.1 no
C173 . C72 . C70 . 110.0(6) yes
C173 . C72 . C174 . 111.5(7) yes
C70 . C72 . C174 . 112.5(6) yes
C173 . C72 . C175 . 107.3(7) yes
C70 . C72 . C175 . 106.4(6) yes
C174 . C72 . C175 . 109.0(7) yes
C173 . C72 . C73 . 32.0(7) yes
C70 . C72 . C73 . 111.2(6) yes
C174 . C72 . C73 . 131.8(8) yes
C175 . C72 . C73 . 76.5(7) yes
C173 . C72 . C74 . 78.2(8) yes
C70 . C72 . C74 . 107.8(6) yes
C174 . C72 . C74 . 39.0(8) yes
C175 . C72 . C74 . 140.9(8) yes
C73 . C72 . C74 . 107.6(6) yes
C173 . C72 . C75 . 135.1(8) yes
C70 . C72 . C75 . 110.0(6) yes
C174 . C72 . C75 . 70.0(9) yes
C175 . C72 . C75 . 41.2(8) yes
C73 . C72 . C75 . 112.1(7) yes
C74 . C72 . C75 . 107.8(7) yes
C72 . C73 . H733 . 108.8 no
C72 . C73 . H732 . 108.9 no
H733 . C73 . H732 . 109.5 no
C72 . C73 . H731 . 110.7 no
H733 . C73 . H731 . 109.1 no
H732 . C73 . H731 . 109.8 no
C72 . C74 . H741 . 108.7 no
C72 . C74 . H742 . 110.1 no
H741 . C74 . H742 . 109.9 no
C72 . C74 . H743 . 109.0 no
H741 . C74 . H743 . 109.4 no
H742 . C74 . H743 . 109.8 no
C72 . C75 . H752 . 109.2 no
C72 . C75 . H753 . 108.2 no
H752 . C75 . H753 . 109.2 no
C72 . C75 . H751 . 110.5 no
H752 . C75 . H751 . 109.8 no
H753 . C75 . H751 . 109.8 no
C57 . C76 . C77 . 122.9(7) yes
C57 . C76 . H761 . 118.0 no
C77 . C76 . H761 . 119.1 no
C76 . C77 . C78 . 118.1(7) yes
C76 . C77 . C79 . 122.9(7) yes
C78 . C77 . C79 . 119.0(6) yes
C77 . C78 . C17 . 121.1(7) yes
C77 . C78 . H781 . 120.0 no
C17 . C78 . H781 . 118.9 no
C77 . C79 . C182 . 111.3(8) yes
C77 . C79 . C181 . 107.5(5) yes
C182 . C79 . C181 . 107.7(6) yes
C77 . C79 . C180 . 110.2(6) yes
C182 . C79 . C180 . 111.5(6) yes
C181 . C79 . C180 . 108.6(6) yes
C77 . C79 . C80 . 110.8(6) yes
C182 . C79 . C80 . 130.9(9) yes
C181 . C79 . C80 . 82.2(7) yes
C180 . C79 . C80 . 28.1(7) yes
C77 . C79 . C81 . 110.0(5) yes
C182 . C79 . C81 . 76.0(8) yes
C181 . C79 . C81 . 33.6(8) yes
C180 . C79 . C81 . 132.2(8) yes
C80 . C79 . C81 . 111.3(7) yes
C77 . C79 . C82 . 106.3(9) yes
C182 . C79 . C82 . 34.9(8) yes
C181 . C79 . C82 . 137.8(9) yes
C180 . C79 . C82 . 82.3(8) yes
C80 . C79 . C82 . 108.4(7) yes
C81 . C79 . C82 . 109.8(7) yes
C79 . C80 . H802 . 109.3 no
C79 . C80 . H803 . 109.1 no
H802 . C80 . H803 . 109.3 no
C79 . C80 . H801 . 110.4 no
H802 . C80 . H801 . 109.3 no
H803 . C80 . H801 . 109.5 no
C79 . C81 . H811 . 109.3 no
C79 . C81 . H813 . 109.9 no
H811 . C81 . H813 . 109.1 no
C79 . C81 . H812 . 109.7 no
H811 . C81 . H812 . 109.2 no
H813 . C81 . H812 . 109.6 no
C79 . C82 . H822 . 109.9 no
C79 . C82 . H821 . 109.5 no
H822 . C82 . H821 . 109.4 no
C79 . C82 . H823 . 109.5 no
H822 . C82 . H823 . 109.2 no
H821 . C82 . H823 . 109.3 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
C21 . H212 . O41 4_645 176.6(3) 0.968 2.499 3.465(13) yes
C21 . H212 . O141 4_645 162.2(5) 0.968 2.397 3.332(13) yes
C21 . H211 . O132 4_545 125.6(4) 0.984 2.386 3.064(13) yes
C21 . H211 . O32 4_545 146.9(4) 0.984 2.122 2.995(13) yes
C39 . H392 . O15 1_565 125.8(2) 0.966 2.356 3.024(13) yes
C44 . H441 . O61 3_555 131.0(2) 0.981 2.579 3.306(13) yes
C51 . H511 . O132 4_645 163.6(4) 0.983 2.550 3.504(13) yes
C52 . H521 . O66 3_555 146.7(2) 0.976 2.432 3.292(13) yes
C74 . H743 . C82 . 145.8(5) 0.962 2.587 3.426(13) yes


