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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1495576'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_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                   9.7850(10)
_cell_length_b                   10.4737(10)
_cell_length_c                   14.8053(10)
_cell_angle_alpha                80.999(10)
_cell_angle_beta                 89.131(10)
_cell_angle_gamma                70.023(10)
_cell_volume                     1407.27(10)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C26 H31 Cl2 N5 O5 
# Dc =      1.33 Fooo =    596.00 Mu =     24.48 M =    564.47
# Found Formula = C26 H33 Cl2 N5 O5 
# Dc =      1.34 FOOO =    596.00 Mu =     24.48 M =    566.48

_chemical_formula_sum            'C26 H33 Cl2 N5 O5'
_chemical_formula_moiety         'C26 H33 Cl2 N5 O5'
_chemical_compound_source        ?
_chemical_formula_weight         566.48


_cell_measurement_reflns_used    6162
_cell_measurement_theta_min      5
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.122
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_max          0.469

_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    2.448

# Sheldrick geometric approximatio 0.57 0.74 
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.74
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_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      120
_diffrn_ambient_pressure         100
_diffrn_reflns_number            16617
_reflns_number_total             4910
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4910 
# Theoretical number of reflections is about 10012 


_diffrn_reflns_theta_min         4.551
_diffrn_reflns_theta_max         66.895
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        66.895
_diffrn_measured_fraction_theta_full 0.983


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -12
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.37
_refine_diff_density_max         0.43


# 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         4908
_refine_ls_number_restraints     0
_refine_ls_number_parameters     343
_oxford_refine_ls_R_factor_ref   0.0602
_refine_ls_wR_factor_ref         0.1176
_refine_ls_goodness_of_fit_ref   0.9712
_refine_ls_shift/su_max          0.0006328
_refine_ls_shift/su_mean         0.0000481


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4910
_refine_ls_R_factor_all          0.0603
_refine_ls_wR_factor_all         0.1177

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3943
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_gt          0.1087

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 1.53P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
C1 C 0.7059(3) 0.6769(3) 1.30378(18) 0.0387 1.0000 Uani . . . . . .
C2 C 0.6009(3) 0.6987(3) 1.37085(18) 0.0400 1.0000 Uani . . . . . .
C3 C 0.5132(3) 0.6200(3) 1.38492(18) 0.0398 1.0000 Uani . . . . . .
C4 C 0.5212(3) 0.5230(3) 1.32903(17) 0.0362 1.0000 Uani . . . . . .
C5 C 0.6120(3) 0.5119(3) 1.25480(17) 0.0325 1.0000 Uani . . . . . .
C6 C 0.7063(3) 0.5865(3) 1.24523(17) 0.0355 1.0000 Uani . . . . . .
O7 O 0.7989(2) 0.7481(2) 1.30021(15) 0.0505 1.0000 Uani . . . . . .
C8 C 0.9275(4) 0.6988(4) 1.2493(2) 0.0544 1.0000 Uani . . . . . .
N9 N 0.6215(2) 0.4194(2) 1.19310(14) 0.0333 1.0000 Uani . . . . . .
C10 C 0.5139(3) 0.4146(3) 1.13750(16) 0.0304 1.0000 Uani . . . . . .
C11 C 0.3710(3) 0.5093(3) 1.12548(17) 0.0315 1.0000 Uani . . . . . .
C12 C 0.2728(3) 0.4929(3) 1.06405(17) 0.0346 1.0000 Uani . . . . . .
N13 N 0.3032(2) 0.3962(2) 1.01268(14) 0.0342 1.0000 Uani . . . . . .
C14 C 0.4440(3) 0.3027(3) 1.02116(16) 0.0312 1.0000 Uani . . . . . .
C15 C 0.4808(3) 0.2016(3) 0.96336(17) 0.0326 1.0000 Uani . . . . . .
C16 C 0.6175(3) 0.1036(3) 0.96981(16) 0.0315 1.0000 Uani . . . . . .
C17 C 0.7183(3) 0.1000(3) 1.03885(17) 0.0319 1.0000 Uani . . . . . .
C18 C 0.6865(3) 0.1988(3) 1.09341(17) 0.0315 1.0000 Uani . . . . . .
C19 C 0.5483(3) 0.3057(3) 1.08400(16) 0.0302 1.0000 Uani . . . . . .
O20 O 0.66756(18) 0.00532(18) 0.91588(11) 0.0342 1.0000 Uani . . . . . .
C21 C 0.5758(3) 0.0120(3) 0.83877(17) 0.0361 1.0000 Uani . . . . . .
C22 C 0.6661(3) -0.0903(3) 0.78033(18) 0.0372 1.0000 Uani . . . . . .
C23 C 0.7773(3) -0.0384(3) 0.72860(17) 0.0348 1.0000 Uani . . . . . .
N24 N 0.8879(2) -0.1441(2) 0.68621(14) 0.0360 1.0000 Uani . . . . . .
C25 C 0.8205(3) -0.1952(3) 0.61871(19) 0.0419 1.0000 Uani . . . . . .
C26 C 0.9350(3) -0.2975(3) 0.5709(2) 0.0462 1.0000 Uani . . . . . .
N27 N 1.0327(3) -0.2336(3) 0.52453(15) 0.0450 1.0000 Uani . . . . . .
C28 C 1.1036(3) -0.1868(3) 0.5914(2) 0.0470 1.0000 Uani . . . . . .
C29 C 0.9905(3) -0.0836(3) 0.63968(19) 0.0422 1.0000 Uani . . . . . .
C30 C 1.1386(4) -0.3292(4) 0.4741(2) 0.0597 1.0000 Uani . . . . . .
O31 O 0.84598(18) -0.00971(18) 1.04542(12) 0.0357 1.0000 Uani . . . . . .
C32 C 0.9516(3) -0.0154(3) 1.11305(19) 0.0386 1.0000 Uani . . . . . .
C33 C 0.3162(3) 0.6301(3) 1.16824(17) 0.0338 1.0000 Uani . . . . . .
N34 N 0.2624(2) 0.7290(2) 1.19902(16) 0.0412 1.0000 Uani . . . . . .
Cl35 Cl 0.42086(8) 0.41535(8) 1.35396(5) 0.0457 1.0000 Uani . . . . . .
Cl36 Cl 0.58408(9) 0.82553(8) 1.43702(5) 0.0537 1.0000 Uani . . . . . .
O37 O 0.9275(2) 0.3248(2) 1.16726(13) 0.0420 1.0000 Uani . . . . . .
O38 O 1.0744(2) 0.28715(19) 1.00093(12) 0.0400 1.0000 Uani . . . . . .
H31 H 0.4499 0.6307 1.4337 0.0498 1.0000 Uiso R . . . . .
H61 H 0.7718 0.5749 1.1964 0.0441 1.0000 Uiso R . . . . .
H81 H 0.9926 0.7468 1.2664 0.0826 1.0000 Uiso R . . . . .
H82 H 0.9712 0.5982 1.2694 0.0830 1.0000 Uiso R . . . . .
H83 H 0.9005 0.7209 1.1836 0.0828 1.0000 Uiso R . . . . .
H121 H 0.1754 0.5581 1.0586 0.0410 1.0000 Uiso R . . . . .
H151 H 0.4084 0.2019 0.9194 0.0412 1.0000 Uiso R . . . . .
H181 H 0.7587 0.1949 1.1387 0.0392 1.0000 Uiso R . . . . .
H211 H 0.5439 0.1060 0.8041 0.0464 1.0000 Uiso R . . . . .
H212 H 0.4909 -0.0133 0.8606 0.0459 1.0000 Uiso R . . . . .
H221 H 0.7166 -0.1782 0.8197 0.0467 1.0000 Uiso R . . . . .
H222 H 0.6008 -0.1049 0.7366 0.0466 1.0000 Uiso R . . . . .
H231 H 0.8291 -0.0078 0.7725 0.0434 1.0000 Uiso R . . . . .
H232 H 0.7252 0.0389 0.6800 0.0443 1.0000 Uiso R . . . . .
H251 H 0.7616 -0.1188 0.5719 0.0528 1.0000 Uiso R . . . . .
H252 H 0.7573 -0.2435 0.6517 0.0529 1.0000 Uiso R . . . . .
H261 H 0.8869 -0.3308 0.5244 0.0581 1.0000 Uiso R . . . . .
H262 H 0.9895 -0.3762 0.6174 0.0578 1.0000 Uiso R . . . . .
H281 H 1.1717 -0.1428 0.5606 0.0586 1.0000 Uiso R . . . . .
H282 H 1.1585 -0.2663 0.6372 0.0574 1.0000 Uiso R . . . . .
H291 H 1.0405 -0.0547 0.6860 0.0526 1.0000 Uiso R . . . . .
H292 H 0.9368 -0.0030 0.5942 0.0529 1.0000 Uiso R . . . . .
H301 H 1.1973 -0.2804 0.4391 0.0929 1.0000 Uiso R . . . . .
H303 H 1.2035 -0.4067 0.5162 0.0927 1.0000 Uiso R . . . . .
H302 H 1.0857 -0.3619 0.4324 0.0930 1.0000 Uiso R . . . . .
H323 H 1.0357 -0.0980 1.1108 0.0585 1.0000 Uiso R . . . . .
H321 H 0.9821 0.0649 1.1003 0.0585 1.0000 Uiso R . . . . .
H322 H 0.9136 -0.0188 1.1739 0.0589 1.0000 Uiso R . . . . .
H382 H 1.1376 0.3282 0.9962 0.0629 1.0000 Uiso R . . . . .
H91 H 0.7088 0.3806 1.1759 0.0416 1.0000 Uiso R . . . . .
H372 H 0.9881 0.2798 1.2116 0.0648 1.0000 Uiso R . . . . .
H381 H 1.1132 0.2024 0.9981 0.0632 1.0000 Uiso R . . . . .
H371 H 0.9640 0.3195 1.1163 0.0653 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.5073(8)
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
C1 . C2 . 1.405(4) yes
C1 . C6 . 1.379(4) yes
C1 . O7 . 1.355(3) yes
C2 . C3 . 1.372(4) yes
C2 . Cl36 . 1.734(3) yes
C3 . C4 . 1.389(4) yes
C3 . H31 . 0.938 no
C4 . C5 . 1.397(4) yes
C4 . Cl35 . 1.728(3) yes
C5 . C6 . 1.391(4) yes
C5 . N9 . 1.413(3) yes
C6 . H61 . 0.953 no
O7 . C8 . 1.439(4) yes
C8 . H81 . 0.992 no
C8 . H82 . 0.990 no
C8 . H83 . 0.982 no
N9 . C10 . 1.365(3) yes
N9 . H91 . 0.865 no
C10 . C11 . 1.405(4) yes
C10 . C19 . 1.434(3) yes
C11 . C12 . 1.403(4) yes
C11 . C33 . 1.437(4) yes
C12 . N13 . 1.312(3) yes
C12 . H121 . 0.960 no
N13 . C14 . 1.384(3) yes
C14 . C15 . 1.413(4) yes
C14 . C19 . 1.403(4) yes
C15 . C16 . 1.374(4) yes
C15 . H151 . 0.967 no
C16 . C17 . 1.419(4) yes
C16 . O20 . 1.356(3) yes
C17 . C18 . 1.361(4) yes
C17 . O31 . 1.371(3) yes
C18 . C19 . 1.423(3) yes
C18 . H181 . 0.969 no
O20 . C21 . 1.441(3) yes
C21 . C22 . 1.516(3) yes
C21 . H211 . 0.983 no
C21 . H212 . 0.990 no
C22 . C23 . 1.522(4) yes
C22 . H221 . 0.981 no
C22 . H222 . 0.980 no
C23 . N24 . 1.473(3) yes
C23 . H231 . 0.984 no
C23 . H232 . 0.990 no
N24 . C25 . 1.466(4) yes
N24 . C29 . 1.470(3) yes
C25 . C26 . 1.516(4) yes
C25 . H251 . 0.988 no
C25 . H252 . 1.003 no
C26 . N27 . 1.451(4) yes
C26 . H261 . 1.007 no
C26 . H262 . 0.985 no
N27 . C28 . 1.452(4) yes
N27 . C30 . 1.461(4) yes
C28 . C29 . 1.518(4) yes
C28 . H281 . 1.000 no
C28 . H282 . 0.985 no
C29 . H291 . 0.988 no
C29 . H292 . 0.985 no
C30 . H301 . 0.984 no
C30 . H303 . 0.976 no
C30 . H302 . 0.982 no
O31 . C32 . 1.430(3) yes
C32 . H323 . 0.974 no
C32 . H321 . 0.976 no
C32 . H322 . 0.969 no
C33 . N34 . 1.152(3) yes
O37 . H372 . 0.854 no
O37 . H371 . 0.832 no
O38 . H382 . 0.862 no
O38 . H381 . 0.845 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
C2 . C1 . C6 . 118.1(3) yes
C2 . C1 . O7 . 117.5(2) yes
C6 . C1 . O7 . 124.3(3) yes
C1 . C2 . C3 . 120.8(3) yes
C1 . C2 . Cl36 . 119.2(2) yes
C3 . C2 . Cl36 . 120.0(2) yes
C2 . C3 . C4 . 120.1(3) yes
C2 . C3 . H31 . 119.3 no
C4 . C3 . H31 . 120.5 no
C3 . C4 . C5 . 119.7(3) yes
C3 . C4 . Cl35 . 119.3(2) yes
C5 . C4 . Cl35 . 121.0(2) yes
C4 . C5 . C6 . 118.8(2) yes
C4 . C5 . N9 . 122.8(2) yes
C6 . C5 . N9 . 118.1(2) yes
C5 . C6 . C1 . 121.6(2) yes
C5 . C6 . H61 . 118.6 no
C1 . C6 . H61 . 119.8 no
C1 . O7 . C8 . 116.4(2) yes
O7 . C8 . H81 . 105.1 no
O7 . C8 . H82 . 107.6 no
H81 . C8 . H82 . 111.0 no
O7 . C8 . H83 . 109.1 no
H81 . C8 . H83 . 112.5 no
H82 . C8 . H83 . 111.3 no
C5 . N9 . C10 . 128.3(2) yes
C5 . N9 . H91 . 113.8 no
C10 . N9 . H91 . 114.5 no
N9 . C10 . C11 . 126.1(2) yes
N9 . C10 . C19 . 118.1(2) yes
C11 . C10 . C19 . 115.8(2) yes
C10 . C11 . C12 . 119.7(2) yes
C10 . C11 . C33 . 124.9(2) yes
C12 . C11 . C33 . 115.3(2) yes
C11 . C12 . N13 . 125.4(2) yes
C11 . C12 . H121 . 117.5 no
N13 . C12 . H121 . 117.1 no
C12 . N13 . C14 . 116.5(2) yes
N13 . C14 . C15 . 117.4(2) yes
N13 . C14 . C19 . 122.6(2) yes
C15 . C14 . C19 . 120.1(2) yes
C14 . C15 . C16 . 120.4(2) yes
C14 . C15 . H151 . 119.2 no
C16 . C15 . H151 . 120.4 no
C15 . C16 . C17 . 119.2(2) yes
C15 . C16 . O20 . 125.8(2) yes
C17 . C16 . O20 . 115.0(2) yes
C16 . C17 . C18 . 121.2(2) yes
C16 . C17 . O31 . 114.6(2) yes
C18 . C17 . O31 . 124.2(2) yes
C17 . C18 . C19 . 120.1(2) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 120.6 no
C10 . C19 . C18 . 121.4(2) yes
C10 . C19 . C14 . 119.9(2) yes
C18 . C19 . C14 . 118.7(2) yes
C16 . O20 . C21 . 117.58(19) yes
O20 . C21 . C22 . 107.3(2) yes
O20 . C21 . H211 . 108.8 no
C22 . C21 . H211 . 110.6 no
O20 . C21 . H212 . 109.7 no
C22 . C21 . H212 . 109.8 no
H211 . C21 . H212 . 110.6 no
C21 . C22 . C23 . 111.3(2) yes
C21 . C22 . H221 . 109.1 no
C23 . C22 . H221 . 109.4 no
C21 . C22 . H222 . 108.7 no
C23 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 108.8 no
C22 . C23 . N24 . 113.7(2) yes
C22 . C23 . H231 . 108.0 no
N24 . C23 . H231 . 107.1 no
C22 . C23 . H232 . 108.5 no
N24 . C23 . H232 . 108.7 no
H231 . C23 . H232 . 110.8 no
C23 . N24 . C25 . 111.0(2) yes
C23 . N24 . C29 . 109.1(2) yes
C25 . N24 . C29 . 108.6(2) yes
N24 . C25 . C26 . 111.0(2) yes
N24 . C25 . H251 . 111.0 no
C26 . C25 . H251 . 108.4 no
N24 . C25 . H252 . 108.3 no
C26 . C25 . H252 . 108.2 no
H251 . C25 . H252 . 109.9 no
C25 . C26 . N27 . 110.4(2) yes
C25 . C26 . H261 . 109.9 no
N27 . C26 . H261 . 108.8 no
C25 . C26 . H262 . 108.1 no
N27 . C26 . H262 . 110.3 no
H261 . C26 . H262 . 109.3 no
C26 . N27 . C28 . 109.1(2) yes
C26 . N27 . C30 . 110.8(3) yes
C28 . N27 . C30 . 111.5(2) yes
N27 . C28 . C29 . 110.0(2) yes
N27 . C28 . H281 . 110.1 no
C29 . C28 . H281 . 109.4 no
N27 . C28 . H282 . 109.1 no
C29 . C28 . H282 . 108.8 no
H281 . C28 . H282 . 109.5 no
C28 . C29 . N24 . 111.3(2) yes
C28 . C29 . H291 . 108.9 no
N24 . C29 . H291 . 108.5 no
C28 . C29 . H292 . 109.0 no
N24 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 109.7 no
N27 . C30 . H301 . 108.8 no
N27 . C30 . H303 . 110.5 no
H301 . C30 . H303 . 108.6 no
N27 . C30 . H302 . 108.5 no
H301 . C30 . H302 . 110.2 no
H303 . C30 . H302 . 110.3 no
C17 . O31 . C32 . 116.19(19) yes
O31 . C32 . H323 . 107.6 no
O31 . C32 . H321 . 110.8 no
H323 . C32 . H321 . 109.0 no
O31 . C32 . H322 . 111.5 no
H323 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 108.3 no
C11 . C33 . N34 . 174.8(3) yes
H372 . O37 . H371 . 113.2 no
H382 . O38 . H381 . 111.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H121 . O38 2_667 163.64(7) 0.960 2.508 3.440(4) yes
C18 . H181 . O37 . 139.02(7) 0.969 2.548 3.340(4) yes
C32 . H323 . N34 1_645 144.82(8) 0.974 2.552 3.395(4) yes
O38 . H382 . N13 1_655 166.83(8) 0.862 2.012 2.858(4) yes
N9 . H91 . O37 . 160.66(8) 0.865 2.024 2.855(4) yes
O37 . H372 . N24 2_757 168.05(9) 0.854 1.997 2.837(4) yes
O38 . H381 . O31 2_757 160.18(7) 0.845 2.120 2.930(4) yes
O37 . H371 . O38 . 172.71(7) 0.832 2.018 2.845(4) yes


####################################################################### 
# 
# 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 1495577'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

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

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

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

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.6736(6)
_cell_length_b                   14.8453(5)
_cell_length_c                   15.2727(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.517(5)
_cell_angle_gamma                90
_cell_volume                     3026.95(12)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C1 H1 Cl1 N1 O1 
# Dc =      0.17 Fooo =   1280.00 Mu =      9.00 M =     78.48
# Found Formula = C30 H39 Cl2 N5 O4 
# Dc =      1.33 FOOO =   1280.00 Mu =     22.84 M =    604.58

_chemical_formula_sum            'C30 H39 Cl2 N5 O4'
_chemical_formula_moiety         'C30 H39 Cl2 N5 O4'
_chemical_compound_source        ?
_chemical_formula_weight         604.58


_cell_measurement_reflns_used    7552
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.036
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.422

_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    2.284

# Sheldrick geometric approximatio 0.71 0.92 
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_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      120
_diffrn_ambient_pressure         100
_diffrn_reflns_number            26259
_reflns_number_total             5354
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 13627 
# Number of reflections with Friedels Law is 5354 
# Theoretical number of reflections is about 5429 


_diffrn_reflns_theta_min         3.310
_diffrn_reflns_theta_max         67.272
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        67.272
_diffrn_measured_fraction_theta_full 0.986


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -17
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.42
_refine_diff_density_max         0.92


# 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         5353
_refine_ls_number_restraints     0
_refine_ls_number_parameters     370
_oxford_refine_ls_R_factor_ref   0.0573
_refine_ls_wR_factor_ref         0.1305
_refine_ls_goodness_of_fit_ref   0.9782
_refine_ls_shift/su_max          0.0005595
_refine_ls_shift/su_mean         0.0000404


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5354
_refine_ls_R_factor_all          0.0574
_refine_ls_wR_factor_all         0.1306

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4508
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_gt          0.1215

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 3.32P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Cl1 Cl 0.88752(5) 0.59200(4) 0.61650(4) 0.0318 1.0000 Uani . . . . . .
C2 C 0.88001(19) 0.52914(15) 0.70944(16) 0.0249 1.0000 Uani . . . . . .
C3 C 0.78936(18) 0.52181(16) 0.71761(16) 0.0241 1.0000 Uani . . . . . .
N4 N 0.70155(15) 0.56775(14) 0.65718(13) 0.0261 1.0000 Uani . . . . . .
C5 C 0.64442(18) 0.55646(16) 0.56097(16) 0.0238 1.0000 Uani . . . . . .
C6 C 0.56160(18) 0.61619(16) 0.51432(16) 0.0229 1.0000 Uani . . . . . .
C7 C 0.50249(18) 0.60540(16) 0.41470(16) 0.0240 1.0000 Uani . . . . . .
N8 N 0.51982(16) 0.54009(14) 0.35925(14) 0.0259 1.0000 Uani . . . . . .
C9 C 0.59561(19) 0.48660(16) 0.40410(17) 0.0262 1.0000 Uani . . . . . .
C10 C 0.66087(18) 0.49029(16) 0.50362(16) 0.0244 1.0000 Uani . . . . . .
C11 C 0.73568(19) 0.42156(17) 0.53689(17) 0.0277 1.0000 Uani . . . . . .
N12 N 0.79267(18) 0.36309(16) 0.55630(17) 0.0376 1.0000 Uani . . . . . .
C13 C 0.42133(19) 0.66441(16) 0.36738(16) 0.0253 1.0000 Uani . . . . . .
C14 C 0.39870(18) 0.73260(16) 0.41494(16) 0.0253 1.0000 Uani . . . . . .
O15 O 0.32415(13) 0.79295(11) 0.37553(11) 0.0297 1.0000 Uani . . . . . .
C16 C 0.2638(2) 0.78573(18) 0.27341(17) 0.0345 1.0000 Uani . . . . . .
C17 C 0.1912(2) 0.86362(18) 0.24523(19) 0.0349 1.0000 Uani . . . . . .
C18 C 0.24490(19) 0.95378(17) 0.27312(18) 0.0303 1.0000 Uani . . . . . .
N19 N 0.17642(16) 1.03017(14) 0.23895(14) 0.0273 1.0000 Uani . . . . . .
C20 C 0.2193(2) 1.11143(17) 0.29507(18) 0.0306 1.0000 Uani . . . . . .
C21 C 0.1456(2) 1.18827(17) 0.26303(17) 0.0304 1.0000 Uani . . . . . .
N22 N 0.11691(17) 1.20886(14) 0.16059(14) 0.0303 1.0000 Uani . . . . . .
C23 C 0.0760(2) 1.12709(18) 0.10430(17) 0.0325 1.0000 Uani . . . . . .
C24 C 0.1501(2) 1.05004(18) 0.13710(17) 0.0335 1.0000 Uani . . . . . .
C25 C 0.0402(2) 1.27948(18) 0.12949(19) 0.0373 1.0000 Uani . . . . . .
C26 C 0.45857(18) 0.74358(16) 0.51630(16) 0.0241 1.0000 Uani . . . . . .
C27 C 0.53658(18) 0.68722(16) 0.56352(16) 0.0241 1.0000 Uani . . . . . .
O28 O 0.42899(13) 0.81388(11) 0.55589(11) 0.0281 1.0000 Uani . . . . . .
C29 C 0.4858(2) 0.82902(19) 0.65630(17) 0.0346 1.0000 Uani . . . . . .
C30 C 0.78759(18) 0.47378(16) 0.79587(16) 0.0246 1.0000 Uani . . . . . .
C31 C 0.87329(19) 0.43518(16) 0.86417(16) 0.0254 1.0000 Uani . . . . . .
O32 O 0.87810(13) 0.38610(13) 0.94126(12) 0.0330 1.0000 Uani . . . . . .
C33 C 0.7875(2) 0.3729(2) 0.9537(2) 0.0379 1.0000 Uani . . . . . .
C34 C 0.96310(19) 0.44554(17) 0.85374(16) 0.0263 1.0000 Uani . . . . . .
C35 C 0.96654(18) 0.49082(16) 0.77674(16) 0.0255 1.0000 Uani . . . . . .
Cl36 Cl 1.07276(5) 0.40267(5) 0.94150(4) 0.0361 1.0000 Uani . . . . . .
O37 O 0.70012(14) 0.69311(12) 0.79950(12) 0.0327 1.0000 Uani . . . . . .
C38 C 0.6866(2) 0.6627(2) 0.88216(19) 0.0423 1.0000 Uani . . . . . .
C39 C 0.7110(2) 0.73951(19) 0.95472(18) 0.0361 1.0000 Uani . . . . . .
C40 C 0.5841(3) 0.6238(2) 0.8496(2) 0.0458 1.0000 Uani . . . . . .
C41 C 0.5640(2) 0.5750(2) 0.9283(2) 0.0412 1.0000 Uani . . . . . .
H91 H 0.6091 0.4413 0.3681 0.0306 1.0000 Uiso R . . . . .
H131 H 0.3817 0.6552 0.3026 0.0315 1.0000 Uiso R . . . . .
H161 H 0.3081 0.7873 0.2400 0.0418 1.0000 Uiso R . . . . .
H162 H 0.2255 0.7290 0.2597 0.0420 1.0000 Uiso R . . . . .
H171 H 0.1459 0.8574 0.2764 0.0419 1.0000 Uiso R . . . . .
H172 H 0.1506 0.8613 0.1760 0.0419 1.0000 Uiso R . . . . .
H181 H 0.2791 0.9565 0.3429 0.0364 1.0000 Uiso R . . . . .
H182 H 0.2962 0.9587 0.2485 0.0372 1.0000 Uiso R . . . . .
H201 H 0.2807 1.1292 0.2872 0.0376 1.0000 Uiso R . . . . .
H202 H 0.2407 1.0998 0.3635 0.0374 1.0000 Uiso R . . . . .
H212 H 0.1760 1.2429 0.2997 0.0367 1.0000 Uiso R . . . . .
H211 H 0.0849 1.1713 0.2715 0.0363 1.0000 Uiso R . . . . .
H232 H 0.0608 1.1415 0.0379 0.0393 1.0000 Uiso R . . . . .
H231 H 0.0141 1.1089 0.1084 0.0393 1.0000 Uiso R . . . . .
H242 H 0.2117 1.0654 0.1297 0.0408 1.0000 Uiso R . . . . .
H241 H 0.1182 0.9969 0.0989 0.0398 1.0000 Uiso R . . . . .
H252 H 0.0173 1.2888 0.0609 0.0564 1.0000 Uiso R . . . . .
H251 H 0.0697 1.3347 0.1632 0.0567 1.0000 Uiso R . . . . .
H253 H -0.0174 1.2608 0.1420 0.0561 1.0000 Uiso R . . . . .
H271 H 0.5745 0.6961 0.6292 0.0291 1.0000 Uiso R . . . . .
H293 H 0.4575 0.8822 0.6733 0.0531 1.0000 Uiso R . . . . .
H291 H 0.5558 0.8388 0.6718 0.0523 1.0000 Uiso R . . . . .
H292 H 0.4791 0.7767 0.6919 0.0527 1.0000 Uiso R . . . . .
H301 H 0.7256 0.4675 0.7997 0.0295 1.0000 Uiso R . . . . .
H333 H 0.8034 0.3329 1.0076 0.0575 1.0000 Uiso R . . . . .
H331 H 0.7627 0.4303 0.9664 0.0580 1.0000 Uiso R . . . . .
H332 H 0.7363 0.3453 0.8963 0.0576 1.0000 Uiso R . . . . .
H351 H 1.0272 0.4966 0.7713 0.0301 1.0000 Uiso R . . . . .
H381 H 0.7363 0.6104 0.9154 0.0521 1.0000 Uiso R . . . . .
H393 H 0.6973 0.7227 1.0094 0.0547 1.0000 Uiso R . . . . .
H392 H 0.7806 0.7557 0.9765 0.0552 1.0000 Uiso R . . . . .
H391 H 0.6678 0.7896 0.9224 0.0550 1.0000 Uiso R . . . . .
H401 H 0.5749 0.5785 0.7981 0.0553 1.0000 Uiso R . . . . .
H402 H 0.5339 0.6754 0.8237 0.0571 1.0000 Uiso R . . . . .
H411 H 0.4973 0.5496 0.9010 0.0628 1.0000 Uiso R . . . . .
H412 H 0.6114 0.5264 0.9547 0.0634 1.0000 Uiso R . . . . .
H413 H 0.5692 0.6151 0.9802 0.0626 1.0000 Uiso R . . . . .
H41 H 0.6825 0.6084 0.6860 0.0319 1.0000 Uiso R . . . . .
H371 H 0.7523 0.7247 0.8187 0.0505 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.77(9)
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
Cl1 . C2 . 1.740(2) yes
C2 . C3 . 1.391(4) yes
C2 . C35 . 1.382(3) yes
C3 . N4 . 1.411(3) yes
C3 . C30 . 1.401(3) yes
N4 . C5 . 1.367(3) yes
N4 . H41 . 0.859 no
C5 . C6 . 1.433(3) yes
C5 . C10 . 1.402(3) yes
C6 . C7 . 1.413(3) yes
C6 . C27 . 1.428(3) yes
C7 . N8 . 1.379(3) yes
C7 . C13 . 1.412(3) yes
N8 . C9 . 1.306(3) yes
C9 . C10 . 1.422(3) yes
C9 . H91 . 0.940 no
C10 . C11 . 1.429(3) yes
C11 . N12 . 1.155(3) yes
C13 . C14 . 1.365(3) yes
C13 . H131 . 0.927 no
C14 . O15 . 1.347(3) yes
C14 . C26 . 1.437(3) yes
O15 . C16 . 1.443(3) yes
C16 . C17 . 1.509(4) yes
C16 . H161 . 0.979 no
C16 . H162 . 0.985 no
C17 . C18 . 1.522(4) yes
C17 . H171 . 0.970 no
C17 . H172 . 0.975 no
C18 . N19 . 1.460(3) yes
C18 . H181 . 0.972 no
C18 . H182 . 0.974 no
N19 . C20 . 1.462(3) yes
N19 . C24 . 1.469(3) yes
C20 . C21 . 1.507(4) yes
C20 . H201 . 0.993 no
C20 . H202 . 0.974 no
C21 . N22 . 1.474(3) yes
C21 . H212 . 0.981 no
C21 . H211 . 0.984 no
N22 . C23 . 1.465(3) yes
N22 . C25 . 1.466(3) yes
C23 . C24 . 1.514(4) yes
C23 . H232 . 0.968 no
C23 . H231 . 0.974 no
C24 . H242 . 0.982 no
C24 . H241 . 0.977 no
C25 . H252 . 0.969 no
C25 . H251 . 0.970 no
C25 . H253 . 0.980 no
C26 . C27 . 1.359(3) yes
C26 . O28 . 1.364(3) yes
C27 . H271 . 0.932 no
O28 . C29 . 1.427(3) yes
C29 . H293 . 0.975 no
C29 . H291 . 0.964 no
C29 . H292 . 0.977 no
C30 . C31 . 1.382(3) yes
C30 . H301 . 0.940 no
C31 . O32 . 1.361(3) yes
C31 . C34 . 1.400(4) yes
O32 . C33 . 1.431(3) yes
C33 . H333 . 0.963 no
C33 . H331 . 0.977 no
C33 . H332 . 0.977 no
C34 . C35 . 1.374(3) yes
C34 . Cl36 . 1.732(2) yes
C35 . H351 . 0.932 no
O37 . C38 . 1.430(3) yes
O37 . H371 . 0.840 no
C38 . C39 . 1.525(4) yes
C38 . C40 . 1.490(5) yes
C38 . H381 . 1.042 no
C39 . H393 . 0.968 no
C39 . H392 . 0.965 no
C39 . H391 . 0.968 no
C40 . C41 . 1.534(4) yes
C40 . H401 . 0.999 no
C40 . H402 . 1.022 no
C41 . H411 . 0.967 no
C41 . H412 . 0.967 no
C41 . H413 . 0.968 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
Cl1 . C2 . C3 . 120.12(18) yes
Cl1 . C2 . C35 . 118.55(19) yes
C3 . C2 . C35 . 121.3(2) yes
C2 . C3 . N4 . 123.5(2) yes
C2 . C3 . C30 . 118.2(2) yes
N4 . C3 . C30 . 118.0(2) yes
C3 . N4 . C5 . 129.1(2) yes
C3 . N4 . H41 . 114.0 no
C5 . N4 . H41 . 116.9 no
N4 . C5 . C6 . 118.3(2) yes
N4 . C5 . C10 . 124.7(2) yes
C6 . C5 . C10 . 117.0(2) yes
C5 . C6 . C7 . 118.7(2) yes
C5 . C6 . C27 . 123.1(2) yes
C7 . C6 . C27 . 118.2(2) yes
C6 . C7 . N8 . 123.6(2) yes
C6 . C7 . C13 . 119.4(2) yes
N8 . C7 . C13 . 117.0(2) yes
C7 . N8 . C9 . 116.1(2) yes
N8 . C9 . C10 . 125.9(2) yes
N8 . C9 . H91 . 117.9 no
C10 . C9 . H91 . 116.2 no
C9 . C10 . C5 . 118.7(2) yes
C9 . C10 . C11 . 115.5(2) yes
C5 . C10 . C11 . 125.7(2) yes
C10 . C11 . N12 . 174.4(3) yes
C7 . C13 . C14 . 121.8(2) yes
C7 . C13 . H131 . 118.5 no
C14 . C13 . H131 . 119.6 no
C13 . C14 . O15 . 126.0(2) yes
C13 . C14 . C26 . 118.8(2) yes
O15 . C14 . C26 . 115.2(2) yes
C14 . O15 . C16 . 117.00(19) yes
O15 . C16 . C17 . 107.2(2) yes
O15 . C16 . H161 . 108.6 no
C17 . C16 . H161 . 112.1 no
O15 . C16 . H162 . 109.5 no
C17 . C16 . H162 . 108.7 no
H161 . C16 . H162 . 110.7 no
C16 . C17 . C18 . 111.9(2) yes
C16 . C17 . H171 . 109.5 no
C18 . C17 . H171 . 109.1 no
C16 . C17 . H172 . 108.9 no
C18 . C17 . H172 . 110.3 no
H171 . C17 . H172 . 107.1 no
C17 . C18 . N19 . 112.6(2) yes
C17 . C18 . H181 . 108.4 no
N19 . C18 . H181 . 108.9 no
C17 . C18 . H182 . 110.5 no
N19 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 106.9 no
C18 . N19 . C20 . 111.49(19) yes
C18 . N19 . C24 . 111.95(19) yes
C20 . N19 . C24 . 108.4(2) yes
N19 . C20 . C21 . 111.0(2) yes
N19 . C20 . H201 . 109.8 no
C21 . C20 . H201 . 108.9 no
N19 . C20 . H202 . 110.6 no
C21 . C20 . H202 . 110.6 no
H201 . C20 . H202 . 105.8 no
C20 . C21 . N22 . 110.6(2) yes
C20 . C21 . H212 . 110.2 no
N22 . C21 . H212 . 107.2 no
C20 . C21 . H211 . 109.3 no
N22 . C21 . H211 . 108.5 no
H212 . C21 . H211 . 111.0 no
C21 . N22 . C23 . 108.55(19) yes
C21 . N22 . C25 . 109.6(2) yes
C23 . N22 . C25 . 109.3(2) yes
N22 . C23 . C24 . 111.6(2) yes
N22 . C23 . H232 . 107.0 no
C24 . C23 . H232 . 109.6 no
N22 . C23 . H231 . 111.0 no
C24 . C23 . H231 . 109.3 no
H232 . C23 . H231 . 108.3 no
C23 . C24 . N19 . 109.8(2) yes
C23 . C24 . H242 . 110.8 no
N19 . C24 . H242 . 108.5 no
C23 . C24 . H241 . 108.2 no
N19 . C24 . H241 . 108.7 no
H242 . C24 . H241 . 110.7 no
N22 . C25 . H252 . 109.1 no
N22 . C25 . H251 . 108.6 no
H252 . C25 . H251 . 109.3 no
N22 . C25 . H253 . 110.1 no
H252 . C25 . H253 . 108.1 no
H251 . C25 . H253 . 111.5 no
C14 . C26 . C27 . 120.4(2) yes
C14 . C26 . O28 . 113.5(2) yes
C27 . C26 . O28 . 126.1(2) yes
C6 . C27 . C26 . 121.3(2) yes
C6 . C27 . H271 . 120.1 no
C26 . C27 . H271 . 118.6 no
C26 . O28 . C29 . 116.45(19) yes
O28 . C29 . H293 . 106.8 no
O28 . C29 . H291 . 112.0 no
H293 . C29 . H291 . 109.9 no
O28 . C29 . H292 . 108.9 no
H293 . C29 . H292 . 110.1 no
H291 . C29 . H292 . 109.0 no
C3 . C30 . C31 . 121.5(2) yes
C3 . C30 . H301 . 117.7 no
C31 . C30 . H301 . 120.8 no
C30 . C31 . O32 . 125.4(2) yes
C30 . C31 . C34 . 118.2(2) yes
O32 . C31 . C34 . 116.3(2) yes
C31 . O32 . C33 . 118.02(19) yes
O32 . C33 . H333 . 106.8 no
O32 . C33 . H331 . 110.5 no
H333 . C33 . H331 . 110.3 no
O32 . C33 . H332 . 110.5 no
H333 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 109.4 no
C31 . C34 . C35 . 121.5(2) yes
C31 . C34 . Cl36 . 119.19(18) yes
C35 . C34 . Cl36 . 119.3(2) yes
C2 . C35 . C34 . 119.3(2) yes
C2 . C35 . H351 . 120.9 no
C34 . C35 . H351 . 119.8 no
C38 . O37 . H371 . 107.9 no
O37 . C38 . C39 . 109.2(2) yes
O37 . C38 . C40 . 108.6(2) yes
C39 . C38 . C40 . 115.6(3) yes
O37 . C38 . H381 . 109.9 no
C39 . C38 . H381 . 107.3 no
C40 . C38 . H381 . 106.2 no
C38 . C39 . H393 . 111.3 no
C38 . C39 . H392 . 109.4 no
H393 . C39 . H392 . 109.6 no
C38 . C39 . H391 . 107.2 no
H393 . C39 . H391 . 108.2 no
H392 . C39 . H391 . 111.0 no
C38 . C40 . C41 . 114.7(3) yes
C38 . C40 . H401 . 108.2 no
C41 . C40 . H401 . 107.0 no
C38 . C40 . H402 . 107.7 no
C41 . C40 . H402 . 108.3 no
H401 . C40 . H402 . 111.0 no
C40 . C41 . H411 . 109.6 no
C40 . C41 . H412 . 109.9 no
H411 . C41 . H412 . 108.2 no
C40 . C41 . H413 . 112.1 no
H411 . C41 . H413 . 108.4 no
H412 . C41 . H413 . 108.6 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
C25 . H252 . O32 1_464 132.19(7) 0.969 2.549 3.279(4) yes
C27 . H271 . O37 . 167.06(7) 0.932 2.488 3.403(4) yes
C35 . H351 . N19 4_665 164.32(7) 0.932 2.469 3.375(4) yes
N4 . H41 . O37 . 154.43(8) 0.859 2.069 2.868(4) yes
O37 . H371 . N22 2_676 167.36(7) 0.840 2.062 2.888(4) yes


####################################################################### 
# 
# 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 1495578'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_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                   9.1549(10)
_cell_length_b                   13.0427(10)
_cell_length_c                   15.0857(10)
_cell_angle_alpha                69.094(10)
_cell_angle_beta                 88.905(10)
_cell_angle_gamma                77.835(10)
_cell_volume                     1641.83(11)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C26 H43 Cl2 N5 O10 
# Dc =      1.33 Fooo =    696.00 Mu =     22.84 M =    656.56
# Found Formula = C26 H43 Cl2 N5 O10 
# Dc =      1.33 FOOO =    696.00 Mu =     22.84 M =    656.56

_chemical_formula_sum            'C26 H43 Cl2 N5 O10'
_chemical_formula_moiety         'C26 H43 Cl2 N5 O10'
_chemical_compound_source        ?
_chemical_formula_weight         656.56


_cell_measurement_reflns_used    8654
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.123
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_max          0.460

_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    2.284

# Sheldrick geometric approximatio 0.55 0.76 
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.76
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      120
_diffrn_ambient_pressure         100
_diffrn_reflns_number            23575
_reflns_number_total             5726
_diffrn_reflns_av_R_equivalents  0.069
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5726 
# Theoretical number of reflections is about 11755 


_diffrn_reflns_theta_min         3.142
_diffrn_reflns_theta_max         67.183
_diffrn_measured_fraction_theta_max 0.977

_diffrn_reflns_theta_full        67.183
_diffrn_measured_fraction_theta_full 0.977


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              -14
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.43
_refine_diff_density_max         0.38


# 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         5726
_refine_ls_number_restraints     0
_refine_ls_number_parameters     388
_oxford_refine_ls_R_factor_ref   0.0604
_refine_ls_wR_factor_ref         0.1367
_refine_ls_goodness_of_fit_ref   0.9762
_refine_ls_shift/su_max          0.0005664
_refine_ls_shift/su_mean         0.0000242


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5726
_refine_ls_R_factor_all          0.0604
_refine_ls_wR_factor_all         0.1367

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4717
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_gt          0.1267

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 0.69P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Cl1 Cl 0.27651(7) 0.37490(5) 0.60400(4) 0.0257 1.0000 Uani . . . . . .
C2 C 0.4664(3) 0.36502(19) 0.58829(17) 0.0197 1.0000 Uani . . . . . .
C3 C 0.5356(3) 0.31460(19) 0.52690(16) 0.0198 1.0000 Uani . . . . . .
N4 N 0.4548(3) 0.26910(17) 0.47617(14) 0.0223 1.0000 Uani . . . . . .
C5 C 0.4037(3) 0.1729(2) 0.51382(17) 0.0202 1.0000 Uani . . . . . .
C6 C 0.4333(3) 0.0975(2) 0.60857(17) 0.0211 1.0000 Uani . . . . . .
C7 C 0.5201(3) 0.1110(2) 0.67956(17) 0.0226 1.0000 Uani . . . . . .
N8 N 0.5879(3) 0.11532(18) 0.74153(15) 0.0280 1.0000 Uani . . . . . .
C9 C 0.3783(3) -0.0020(2) 0.63705(18) 0.0239 1.0000 Uani . . . . . .
N10 N 0.3009(2) -0.03244(17) 0.58250(14) 0.0221 1.0000 Uani . . . . . .
C11 C 0.2688(3) 0.0405(2) 0.48978(17) 0.0205 1.0000 Uani . . . . . .
C12 C 0.3145(3) 0.1433(2) 0.45369(17) 0.0203 1.0000 Uani . . . . . .
C13 C 0.2673(3) 0.2166(2) 0.35931(17) 0.0204 1.0000 Uani . . . . . .
C14 C 0.1842(3) 0.1858(2) 0.30304(17) 0.0212 1.0000 Uani . . . . . .
O15 O 0.1297(2) 0.25205(14) 0.21236(12) 0.0251 1.0000 Uani . . . . . .
C16 C 0.1449(4) 0.3671(2) 0.1786(2) 0.0376 1.0000 Uani . . . . . .
C17 C 0.1473(3) 0.0780(2) 0.33695(18) 0.0218 1.0000 Uani . . . . . .
C18 C 0.1862(3) 0.0083(2) 0.42946(18) 0.0217 1.0000 Uani . . . . . .
O19 O 0.0743(2) 0.05585(14) 0.27117(12) 0.0256 1.0000 Uani . . . . . .
C20 C 0.0383(3) -0.0527(2) 0.29582(18) 0.0248 1.0000 Uani . . . . . .
C21 C -0.0242(3) -0.0536(2) 0.20414(19) 0.0283 1.0000 Uani . . . . . .
C22 C -0.0836(3) -0.1592(2) 0.21864(18) 0.0246 1.0000 Uani . . . . . .
N23 N -0.1290(3) -0.16523(17) 0.12774(15) 0.0226 1.0000 Uani . . . . . .
C24 C -0.2561(3) -0.0716(2) 0.07830(19) 0.0257 1.0000 Uani . . . . . .
C25 C -0.3085(3) -0.0817(2) -0.01187(19) 0.0274 1.0000 Uani . . . . . .
N26 N -0.3566(3) -0.18822(18) 0.00915(15) 0.0260 1.0000 Uani . . . . . .
C27 C -0.4175(4) -0.1955(3) -0.0770(2) 0.0354 1.0000 Uani . . . . . .
C28 C -0.2262(3) -0.2798(2) 0.0534(2) 0.0287 1.0000 Uani . . . . . .
C29 C -0.1742(4) -0.2722(2) 0.1453(2) 0.0303 1.0000 Uani . . . . . .
C30 C 0.6865(3) 0.31312(19) 0.51040(17) 0.0207 1.0000 Uani . . . . . .
C31 C 0.7694(3) 0.35713(19) 0.55800(17) 0.0213 1.0000 Uani . . . . . .
O32 O 0.9165(2) 0.35870(15) 0.54671(13) 0.0264 1.0000 Uani . . . . . .
C33 C 0.9835(3) 0.3273(2) 0.4709(2) 0.0322 1.0000 Uani . . . . . .
C34 C 0.6983(3) 0.4030(2) 0.62262(17) 0.0224 1.0000 Uani . . . . . .
C35 C 0.5486(3) 0.40830(19) 0.63723(17) 0.0220 1.0000 Uani . . . . . .
Cl36 Cl 0.80148(8) 0.45656(5) 0.68403(5) 0.0305 1.0000 Uani . . . . . .
O37 O 0.2058(2) -0.23186(15) 0.68697(14) 0.0317 1.0000 Uani . . . . . .
O38 O 0.4606(3) 0.54760(16) 0.11620(13) 0.0360 1.0000 Uani . . . . . .
O39 O 0.5171(2) 0.36955(16) 0.28737(13) 0.0352 1.0000 Uani . . . . . .
O40 O 0.2893(3) 0.52874(16) -0.02226(14) 0.0377 1.0000 Uani . . . . . .
O41 O -0.1353(2) 0.25416(16) 0.11877(13) 0.0327 1.0000 Uani . . . . . .
O42 O 0.4080(2) -0.23428(15) 0.12360(13) 0.0295 1.0000 Uani . . . . . .
O43 O -0.1306(2) 0.17202(17) -0.02128(14) 0.0352 1.0000 Uani . . . . . .
H91 H 0.3992 -0.0520 0.7015 0.0286 1.0000 Uiso R . . . . .
H131 H 0.2948 0.2877 0.3350 0.0242 1.0000 Uiso R . . . . .
H163 H 0.1058 0.4032 0.1128 0.0579 1.0000 Uiso R . . . . .
H161 H 0.0889 0.4042 0.2178 0.0578 1.0000 Uiso R . . . . .
H162 H 0.2495 0.3700 0.1822 0.0577 1.0000 Uiso R . . . . .
H181 H 0.1576 -0.0619 0.4540 0.0275 1.0000 Uiso R . . . . .
H201 H -0.0355 -0.0613 0.3455 0.0319 1.0000 Uiso R . . . . .
H202 H 0.1290 -0.1108 0.3200 0.0318 1.0000 Uiso R . . . . .
H211 H 0.0539 -0.0486 0.1583 0.0368 1.0000 Uiso R . . . . .
H212 H -0.1066 0.0128 0.1784 0.0376 1.0000 Uiso R . . . . .
H221 H -0.1706 -0.1604 0.2594 0.0306 1.0000 Uiso R . . . . .
H222 H -0.0010 -0.2245 0.2500 0.0314 1.0000 Uiso R . . . . .
H242 H -0.3401 -0.0729 0.1206 0.0334 1.0000 Uiso R . . . . .
H241 H -0.2251 -0.0011 0.0638 0.0332 1.0000 Uiso R . . . . .
H252 H -0.3950 -0.0194 -0.0425 0.0346 1.0000 Uiso R . . . . .
H251 H -0.2276 -0.0756 -0.0562 0.0338 1.0000 Uiso R . . . . .
H273 H -0.4386 -0.2686 -0.0621 0.0553 1.0000 Uiso R . . . . .
H271 H -0.5091 -0.1388 -0.1005 0.0553 1.0000 Uiso R . . . . .
H272 H -0.3440 -0.1847 -0.1259 0.0545 1.0000 Uiso R . . . . .
H282 H -0.2560 -0.3509 0.0666 0.0361 1.0000 Uiso R . . . . .
H281 H -0.1443 -0.2743 0.0087 0.0356 1.0000 Uiso R . . . . .
H292 H -0.2581 -0.2803 0.1887 0.0382 1.0000 Uiso R . . . . .
H291 H -0.0890 -0.3340 0.1742 0.0379 1.0000 Uiso R . . . . .
H301 H 0.7320 0.2822 0.4657 0.0265 1.0000 Uiso R . . . . .
H333 H 1.0849 0.3397 0.4676 0.0486 1.0000 Uiso R . . . . .
H331 H 0.9859 0.2480 0.4851 0.0489 1.0000 Uiso R . . . . .
H332 H 0.9261 0.3732 0.4104 0.0487 1.0000 Uiso R . . . . .
H351 H 0.5016 0.4423 0.6795 0.0274 1.0000 Uiso R . . . . .
H41 H 0.4564 0.2971 0.4136 0.0282 1.0000 Uiso R . . . . .
H391 H 0.4964 0.4233 0.2345 0.0536 1.0000 Uiso R . . . . .
H421 H 0.4044 -0.2159 0.1707 0.0467 1.0000 Uiso R . . . . .
H412 H -0.0483 0.2318 0.1437 0.0506 1.0000 Uiso R . . . . .
H372 H 0.1820 -0.2350 0.7415 0.0488 1.0000 Uiso R . . . . .
H392 H 0.6010 0.3294 0.2877 0.0535 1.0000 Uiso R . . . . .
H422 H 0.4819 -0.2191 0.0928 0.0470 1.0000 Uiso R . . . . .
H371 H 0.2242 -0.1704 0.6522 0.0485 1.0000 Uiso R . . . . .
H432 H -0.2069 0.1924 -0.0587 0.0548 1.0000 Uiso R . . . . .
H402 H 0.2375 0.5935 -0.0530 0.0587 1.0000 Uiso R . . . . .
H431 H -0.0529 0.1706 -0.0516 0.0548 1.0000 Uiso R . . . . .
H411 H -0.1407 0.2300 0.0752 0.0510 1.0000 Uiso R . . . . .
H401 H 0.3522 0.5046 -0.0558 0.0591 1.0000 Uiso R . . . . .
H381 H 0.3950 0.5404 0.0825 0.0558 1.0000 Uiso R . . . . .
H382 H 0.4401 0.6080 0.1251 0.0559 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.5514(12)
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
Cl1 . C2 . 1.734(3) yes
C2 . C3 . 1.389(4) yes
C2 . C35 . 1.389(4) yes
C3 . N4 . 1.419(3) yes
C3 . C30 . 1.397(4) yes
N4 . C5 . 1.358(3) yes
N4 . H41 . 0.883 no
C5 . C6 . 1.408(3) yes
C5 . C12 . 1.432(4) yes
C6 . C7 . 1.426(4) yes
C6 . C9 . 1.412(4) yes
C7 . N8 . 1.157(3) yes
C9 . N10 . 1.308(3) yes
C9 . H91 . 0.954 no
N10 . C11 . 1.377(3) yes
C11 . C12 . 1.405(4) yes
C11 . C18 . 1.417(4) yes
C12 . C13 . 1.416(3) yes
C13 . C14 . 1.363(4) yes
C13 . H131 . 0.954 no
C14 . O15 . 1.367(3) yes
C14 . C17 . 1.425(4) yes
O15 . C16 . 1.439(3) yes
C16 . H163 . 0.972 no
C16 . H161 . 0.967 no
C16 . H162 . 0.970 no
C17 . C18 . 1.371(3) yes
C17 . O19 . 1.352(3) yes
C18 . H181 . 0.949 no
O19 . C20 . 1.438(3) yes
C20 . C21 . 1.511(3) yes
C20 . H201 . 0.991 no
C20 . H202 . 0.973 no
C21 . C22 . 1.529(4) yes
C21 . H211 . 0.981 no
C21 . H212 . 0.983 no
C22 . N23 . 1.474(3) yes
C22 . H221 . 0.996 no
C22 . H222 . 0.987 no
N23 . C24 . 1.478(3) yes
N23 . C29 . 1.471(3) yes
C24 . C25 . 1.509(4) yes
C24 . H242 . 0.989 no
C24 . H241 . 0.969 no
C25 . N26 . 1.470(3) yes
C25 . H252 . 0.988 no
C25 . H251 . 0.986 no
N26 . C27 . 1.465(3) yes
N26 . C28 . 1.469(3) yes
C27 . H273 . 0.959 no
C27 . H271 . 0.969 no
C27 . H272 . 0.982 no
C28 . C29 . 1.518(4) yes
C28 . H282 . 0.972 no
C28 . H281 . 0.995 no
C29 . H292 . 0.997 no
C29 . H291 . 0.973 no
C30 . C31 . 1.385(4) yes
C30 . H301 . 0.950 no
C31 . O32 . 1.358(3) yes
C31 . C34 . 1.400(4) yes
O32 . C33 . 1.432(3) yes
C33 . H333 . 0.973 no
C33 . H331 . 0.974 no
C33 . H332 . 0.982 no
C34 . C35 . 1.376(4) yes
C34 . Cl36 . 1.735(3) yes
C35 . H351 . 0.949 no
O37 . H372 . 0.836 no
O37 . H371 . 0.836 no
O38 . H381 . 0.834 no
O38 . H382 . 0.828 no
O39 . H391 . 0.845 no
O39 . H392 . 0.832 no
O40 . H402 . 0.844 no
O40 . H401 . 0.845 no
O41 . H412 . 0.835 no
O41 . H411 . 0.831 no
O42 . H421 . 0.824 no
O42 . H422 . 0.831 no
O43 . H432 . 0.841 no
O43 . H431 . 0.840 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
Cl1 . C2 . C3 . 120.2(2) yes
Cl1 . C2 . C35 . 119.5(2) yes
C3 . C2 . C35 . 120.2(2) yes
C2 . C3 . N4 . 121.6(2) yes
C2 . C3 . C30 . 119.7(2) yes
N4 . C3 . C30 . 118.6(2) yes
C3 . N4 . C5 . 125.9(2) yes
C3 . N4 . H41 . 116.0 no
C5 . N4 . H41 . 116.5 no
N4 . C5 . C6 . 124.9(2) yes
N4 . C5 . C12 . 118.7(2) yes
C6 . C5 . C12 . 116.4(2) yes
C5 . C6 . C7 . 125.3(2) yes
C5 . C6 . C9 . 118.9(2) yes
C7 . C6 . C9 . 115.8(2) yes
C6 . C7 . N8 . 175.3(3) yes
C6 . C9 . N10 . 125.7(2) yes
C6 . C9 . H91 . 117.7 no
N10 . C9 . H91 . 116.6 no
C9 . N10 . C11 . 116.6(2) yes
N10 . C11 . C12 . 123.0(2) yes
N10 . C11 . C18 . 117.3(2) yes
C12 . C11 . C18 . 119.7(2) yes
C5 . C12 . C11 . 119.4(2) yes
C5 . C12 . C13 . 121.6(2) yes
C11 . C12 . C13 . 119.0(2) yes
C12 . C13 . C14 . 120.5(2) yes
C12 . C13 . H131 . 119.5 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . O15 . 124.7(2) yes
C13 . C14 . C17 . 120.7(2) yes
O15 . C14 . C17 . 114.6(2) yes
C14 . O15 . C16 . 117.33(19) yes
O15 . C16 . H163 . 108.7 no
O15 . C16 . H161 . 108.5 no
H163 . C16 . H161 . 110.5 no
O15 . C16 . H162 . 110.1 no
H163 . C16 . H162 . 109.1 no
H161 . C16 . H162 . 109.9 no
C14 . C17 . C18 . 119.4(2) yes
C14 . C17 . O19 . 114.1(2) yes
C18 . C17 . O19 . 126.4(2) yes
C11 . C18 . C17 . 120.4(2) yes
C11 . C18 . H181 . 119.2 no
C17 . C18 . H181 . 120.3 no
C17 . O19 . C20 . 119.10(19) yes
O19 . C20 . C21 . 105.03(19) yes
O19 . C20 . H201 . 109.1 no
C21 . C20 . H201 . 112.4 no
O19 . C20 . H202 . 109.1 no
C21 . C20 . H202 . 111.3 no
H201 . C20 . H202 . 109.7 no
C20 . C21 . C22 . 112.4(2) yes
C20 . C21 . H211 . 109.5 no
C22 . C21 . H211 . 109.0 no
C20 . C21 . H212 . 107.8 no
C22 . C21 . H212 . 109.0 no
H211 . C21 . H212 . 108.9 no
C21 . C22 . N23 . 112.0(2) yes
C21 . C22 . H221 . 109.5 no
N23 . C22 . H221 . 109.5 no
C21 . C22 . H222 . 107.0 no
N23 . C22 . H222 . 108.2 no
H221 . C22 . H222 . 110.6 no
C22 . N23 . C24 . 111.1(2) yes
C22 . N23 . C29 . 109.7(2) yes
C24 . N23 . C29 . 108.7(2) yes
N23 . C24 . C25 . 111.0(2) yes
N23 . C24 . H242 . 109.3 no
C25 . C24 . H242 . 108.8 no
N23 . C24 . H241 . 108.9 no
C25 . C24 . H241 . 110.1 no
H242 . C24 . H241 . 108.6 no
C24 . C25 . N26 . 110.7(2) yes
C24 . C25 . H252 . 109.3 no
N26 . C25 . H252 . 108.1 no
C24 . C25 . H251 . 109.4 no
N26 . C25 . H251 . 111.2 no
H252 . C25 . H251 . 108.1 no
C25 . N26 . C27 . 111.2(2) yes
C25 . N26 . C28 . 107.4(2) yes
C27 . N26 . C28 . 112.0(2) yes
N26 . C27 . H273 . 109.1 no
N26 . C27 . H271 . 109.8 no
H273 . C27 . H271 . 109.2 no
N26 . C27 . H272 . 110.0 no
H273 . C27 . H272 . 108.8 no
H271 . C27 . H272 . 109.9 no
N26 . C28 . C29 . 109.6(2) yes
N26 . C28 . H282 . 108.2 no
C29 . C28 . H282 . 109.8 no
N26 . C28 . H281 . 109.5 no
C29 . C28 . H281 . 110.2 no
H282 . C28 . H281 . 109.5 no
C28 . C29 . N23 . 111.2(2) yes
C28 . C29 . H292 . 107.8 no
N23 . C29 . H292 . 111.1 no
C28 . C29 . H291 . 108.7 no
N23 . C29 . H291 . 109.0 no
H292 . C29 . H291 . 109.1 no
C3 . C30 . C31 . 120.5(2) yes
C3 . C30 . H301 . 119.5 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . O32 . 124.4(2) yes
C30 . C31 . C34 . 118.5(2) yes
O32 . C31 . C34 . 117.1(2) yes
C31 . O32 . C33 . 117.0(2) yes
O32 . C33 . H333 . 107.7 no
O32 . C33 . H331 . 108.8 no
H333 . C33 . H331 . 110.0 no
O32 . C33 . H332 . 110.4 no
H333 . C33 . H332 . 109.9 no
H331 . C33 . H332 . 110.1 no
C31 . C34 . C35 . 121.6(2) yes
C31 . C34 . Cl36 . 119.0(2) yes
C35 . C34 . Cl36 . 119.4(2) yes
C2 . C35 . C34 . 119.3(2) yes
C2 . C35 . H351 . 120.3 no
C34 . C35 . H351 . 120.3 no
H372 . O37 . H371 . 114.7 no
H381 . O38 . H382 . 113.2 no
H391 . O39 . H392 . 110.3 no
H402 . O40 . H401 . 112.3 no
H412 . O41 . H411 . 109.3 no
H421 . O42 . H422 . 111.6 no
H432 . O43 . H431 . 110.0 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
C13 . H131 . O39 . 140.69(7) 0.954 2.471 3.266(4) yes
C24 . H241 . O43 . 162.15(8) 0.969 2.491 3.426(4) yes
C27 . H272 . O15 2_555 153.75(8) 0.982 2.513 3.421(4) yes
N4 . H41 . O39 . 161.81(9) 0.883 1.930 2.783(4) yes
O39 . H391 . O38 . 176.53(10) 0.845 1.912 2.756(4) yes
O42 . H421 . N8 2_656 160.14(8) 0.824 2.183 2.971(4) yes
O41 . H412 . O15 . 151.53(7) 0.835 2.059 2.821(4) yes
O41 . H412 . O19 . 131.47(7) 0.835 2.464 3.081(4) yes
O37 . H372 . O41 2_556 175.61(7) 0.836 2.079 2.913(4) yes
O39 . H392 . O37 2_656 169.47(8) 0.832 1.904 2.726(4) yes
O42 . H422 . N26 1_655 173.01(8) 0.831 1.939 2.766(4) yes
O37 . H371 . N10 . 170.25(8) 0.836 1.998 2.826(4) yes
O43 . H432 . O42 2_555 168.63(8) 0.841 1.978 2.807(4) yes
O40 . H402 . O41 2_565 174.28(9) 0.844 1.911 2.753(4) yes
O43 . H431 . N23 2_555 177.71(8) 0.840 2.008 2.847(4) yes
O41 . H411 . O43 . 173.92(9) 0.831 1.856 2.684(4) yes
O40 . H401 . O38 2_665 166.23(8) 0.845 2.031 2.858(4) yes
O38 . H381 . O40 . 162.87(10) 0.834 1.937 2.745(4) yes
O38 . H382 . O42 1_565 169.29(8) 0.828 2.008 2.826(4) yes


####################################################################### 
# 
# 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 1495579'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_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                   10.3869(4)
_cell_length_b                   10.6513(4)
_cell_length_c                   14.8652(5)
_cell_angle_alpha                104.472(3)
_cell_angle_beta                 97.659(3)
_cell_angle_gamma                91.287(3)
_cell_volume                     1575.54(5)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C29 H41 Cl1 N5 O6 
# Dc =      1.25 Fooo =    664.00 Mu =     14.68 M =    591.13
# Found Formula = C29 H41 Cl2 N5 O6 
# Dc =      1.32 FOOO =    664.00 Mu =     22.60 M =    626.58

_chemical_formula_sum            'C29 H41 Cl2 N5 O6'
_chemical_formula_moiety         'C29 H41 Cl2 N5 O6'
_chemical_compound_source        ?
_chemical_formula_weight         626.58


_cell_measurement_reflns_used    5406
_cell_measurement_theta_min      4
_cell_measurement_theta_max      62
_cell_measurement_temperature    120

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_max          0.208

_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    2.260

# Sheldrick geometric approximatio 0.74 0.87 
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_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      120
_diffrn_ambient_pressure         100
_diffrn_reflns_number            12995
_reflns_number_total             4874
_diffrn_reflns_av_R_equivalents  0.104
# Number of reflections without Friedels Law is 7171 
# Number of reflections with Friedels Law is 4874 
# Theoretical number of reflections is about 5002 


_diffrn_reflns_theta_min         4.294
_diffrn_reflns_theta_max         62.318
_diffrn_measured_fraction_theta_max 0.976

_diffrn_reflns_theta_full        62.318
_diffrn_measured_fraction_theta_full 0.976


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -12
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   1.64
_oxford_diffrn_Wilson_scale      0.05

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

_refine_diff_density_min         -0.47
_refine_diff_density_max         0.49


# 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         4874
_refine_ls_number_restraints     0
_refine_ls_number_parameters     379
_oxford_refine_ls_R_factor_ref   0.0636
_refine_ls_wR_factor_ref         0.1523
_refine_ls_goodness_of_fit_ref   0.9695
_refine_ls_shift/su_max          0.0012177
_refine_ls_shift/su_mean         0.0000402


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4874
_refine_ls_R_factor_all          0.0637
_refine_ls_wR_factor_all         0.1525

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3974
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_gt          0.1380

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 0.07P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Cl1 Cl 0.69914(7) 0.84750(7) 1.40102(4) 0.0244 1.0000 Uani . . . . . .
C2 C 0.7344(3) 0.8993(3) 1.30421(18) 0.0189 1.0000 Uani . . . . . .
C3 C 0.6535(3) 0.8577(3) 1.22034(18) 0.0199 1.0000 Uani . . . . . .
C4 C 0.6824(3) 0.8995(3) 1.14329(18) 0.0212 1.0000 Uani . . . . . .
Cl5 Cl 0.57180(7) 0.85266(8) 1.04009(5) 0.0313 1.0000 Uani . . . . . .
C6 C 0.7913(3) 0.9799(3) 1.14974(17) 0.0171 1.0000 Uani . . . . . .
N7 N 0.8201(2) 1.0331(2) 1.07557(14) 0.0204 1.0000 Uani . . . . . .
C8 C 0.8214(3) 0.9666(3) 0.98424(18) 0.0174 1.0000 Uani . . . . . .
C9 C 0.8509(3) 0.8357(3) 0.95703(18) 0.0196 1.0000 Uani . . . . . .
C10 C 0.8430(3) 0.7727(3) 0.86048(18) 0.0205 1.0000 Uani . . . . . .
N11 N 0.8077(2) 0.8271(2) 0.79151(15) 0.0203 1.0000 Uani . . . . . .
C12 C 0.7807(3) 0.9560(3) 0.81658(18) 0.0191 1.0000 Uani . . . . . .
C13 C 0.7908(3) 1.0307(3) 0.91083(18) 0.0169 1.0000 Uani . . . . . .
C14 C 0.7651(3) 1.1639(3) 0.92884(18) 0.0190 1.0000 Uani . . . . . .
C15 C 0.7291(3) 1.2200(3) 0.85701(18) 0.0180 1.0000 Uani . . . . . .
O16 O 0.7050(2) 1.34711(19) 0.86651(12) 0.0260 1.0000 Uani . . . . . .
C17 C 0.7317(4) 1.4311(3) 0.9591(2) 0.0351 1.0000 Uani . . . . . .
C18 C 0.7117(3) 1.1431(3) 0.76241(18) 0.0191 1.0000 Uani . . . . . .
C19 C 0.7382(3) 1.0145(3) 0.74304(17) 0.0194 1.0000 Uani . . . . . .
O20 O 0.66852(19) 1.20949(19) 0.69823(12) 0.0231 1.0000 Uani . . . . . .
C21 C 0.6573(3) 1.1426(3) 0.60046(17) 0.0213 1.0000 Uani . . . . . .
C22 C 0.6227(3) 1.2441(3) 0.54719(18) 0.0215 1.0000 Uani . . . . . .
C23 C 0.6187(3) 1.1893(3) 0.44251(18) 0.0207 1.0000 Uani . . . . . .
N24 N 0.5766(2) 1.2817(2) 0.38790(15) 0.0197 1.0000 Uani . . . . . .
C25 C 0.6752(3) 1.3888(3) 0.40350(19) 0.0241 1.0000 Uani . . . . . .
C26 C 0.6339(3) 1.4815(3) 0.3448(2) 0.0281 1.0000 Uani . . . . . .
N27 N 0.6104(2) 1.4144(2) 0.24430(16) 0.0258 1.0000 Uani . . . . . .
C28 C 0.5103(3) 1.3102(3) 0.23029(19) 0.0293 1.0000 Uani . . . . . .
C29 C 0.5555(3) 1.2152(3) 0.28718(18) 0.0244 1.0000 Uani . . . . . .
C30 C 0.5688(4) 1.5058(3) 0.1889(2) 0.0403 1.0000 Uani . . . . . .
C31 C 0.8936(3) 0.7618(3) 1.02254(18) 0.0207 1.0000 Uani . . . . . .
N32 N 0.9302(3) 0.6975(2) 1.07128(16) 0.0279 1.0000 Uani . . . . . .
C33 C 0.8706(3) 1.0224(3) 1.23587(18) 0.0193 1.0000 Uani . . . . . .
C34 C 0.8425(3) 0.9842(3) 1.31446(17) 0.0187 1.0000 Uani . . . . . .
O35 O 0.91422(19) 1.02253(19) 1.40103(12) 0.0240 1.0000 Uani . . . . . .
C36 C 1.0139(3) 1.1234(3) 1.41522(19) 0.0280 1.0000 Uani . . . . . .
O37 O 1.0061(2) 0.48863(19) 0.81289(13) 0.0296 1.0000 Uani . . . . . .
C38 C 0.9364(3) 0.4279(3) 0.72141(19) 0.0252 1.0000 Uani . . . . . .
C39 C 0.9567(3) 0.5161(3) 0.6589(2) 0.0347 1.0000 Uani . . . . . .
C40 C 0.9839(3) 0.2932(3) 0.6847(2) 0.0369 1.0000 Uani . . . . . .
O41 O 0.8184(2) 1.30029(19) 1.15694(13) 0.0265 1.0000 Uani . . . . . .
O42 O 0.6969(2) 0.7045(2) 0.58268(14) 0.0382 1.0000 Uani . . . . . .
H31 H 0.5776 0.8021 1.2119 0.0236 1.0000 Uiso R . . . . .
H101 H 0.8644 0.6837 0.8448 0.0242 1.0000 Uiso R . . . . .
H141 H 0.7718 1.2161 0.9932 0.0240 1.0000 Uiso R . . . . .
H171 H 0.7124 1.5180 0.9571 0.0527 1.0000 Uiso R . . . . .
H172 H 0.8225 1.4323 0.9862 0.0527 1.0000 Uiso R . . . . .
H173 H 0.6764 1.4030 1.0004 0.0529 1.0000 Uiso R . . . . .
H191 H 0.7290 0.9633 0.6785 0.0230 1.0000 Uiso R . . . . .
H211 H 0.7413 1.1085 0.5863 0.0268 1.0000 Uiso R . . . . .
H212 H 0.5906 1.0707 0.5846 0.0270 1.0000 Uiso R . . . . .
H221 H 0.6880 1.3148 0.5685 0.0241 1.0000 Uiso R . . . . .
H222 H 0.5388 1.2752 0.5613 0.0242 1.0000 Uiso R . . . . .
H231 H 0.7034 1.1616 0.4304 0.0257 1.0000 Uiso R . . . . .
H232 H 0.5575 1.1149 0.4222 0.0258 1.0000 Uiso R . . . . .
H251 H 0.6894 1.4368 0.4708 0.0294 1.0000 Uiso R . . . . .
H252 H 0.7564 1.3521 0.3854 0.0294 1.0000 Uiso R . . . . .
H261 H 0.7018 1.5525 0.3565 0.0343 1.0000 Uiso R . . . . .
H262 H 0.5529 1.5191 0.3639 0.0341 1.0000 Uiso R . . . . .
H281 H 0.4293 1.3461 0.2507 0.0350 1.0000 Uiso R . . . . .
H282 H 0.4965 1.2631 0.1624 0.0350 1.0000 Uiso R . . . . .
H291 H 0.6385 1.1818 0.2688 0.0299 1.0000 Uiso R . . . . .
H292 H 0.4884 1.1446 0.2772 0.0302 1.0000 Uiso R . . . . .
H303 H 0.5475 1.4584 0.1230 0.0608 1.0000 Uiso R . . . . .
H302 H 0.6392 1.5707 0.1963 0.0611 1.0000 Uiso R . . . . .
H301 H 0.4932 1.5484 0.2098 0.0608 1.0000 Uiso R . . . . .
H331 H 0.9443 1.0783 1.2417 0.0219 1.0000 Uiso R . . . . .
H363 H 1.0554 1.1399 1.4791 0.0416 1.0000 Uiso R . . . . .
H362 H 0.9753 1.1995 1.4019 0.0422 1.0000 Uiso R . . . . .
H361 H 1.0768 1.0936 1.3722 0.0420 1.0000 Uiso R . . . . .
H381 H 0.8419 0.4181 0.7267 0.0304 1.0000 Uiso R . . . . .
H391 H 0.9018 0.4856 0.5984 0.0530 1.0000 Uiso R . . . . .
H393 H 1.0472 0.5169 0.6492 0.0528 1.0000 Uiso R . . . . .
H392 H 0.9368 0.6039 0.6893 0.0533 1.0000 Uiso R . . . . .
H403 H 0.9324 0.2518 0.6249 0.0560 1.0000 Uiso R . . . . .
H401 H 1.0756 0.3004 0.6746 0.0558 1.0000 Uiso R . . . . .
H402 H 0.9766 0.2405 0.7286 0.0560 1.0000 Uiso R . . . . .
H71 H 0.8292 1.1194 1.0892 0.0233 1.0000 Uiso R . . . . .
H411 H 0.7458 1.3172 1.1706 0.0385 1.0000 Uiso R . . . . .
H371 H 1.0182 0.4371 0.8441 0.0435 1.0000 Uiso R . . . . .
H421 H 0.7330 0.7215 0.6386 0.0543 1.0000 Uiso R . . . . .
H422 H 0.6181 0.6947 0.5883 0.0542 1.0000 Uiso R . . . . .
H412 H 0.8830 1.3510 1.1662 0.0388 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.08(8)
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
Cl1 . C2 . 1.743(3) yes
C2 . C3 . 1.373(4) yes
C2 . C34 . 1.393(4) yes
C3 . C4 . 1.393(4) yes
C3 . H31 . 0.951 no
C4 . Cl5 . 1.745(3) yes
C4 . C6 . 1.382(4) yes
C6 . N7 . 1.421(3) yes
C6 . C33 . 1.391(4) yes
N7 . C8 . 1.367(3) yes
N7 . H71 . 0.890 no
C8 . C9 . 1.404(4) yes
C8 . C13 . 1.431(4) yes
C9 . C10 . 1.415(4) yes
C9 . C31 . 1.431(4) yes
C10 . N11 . 1.314(3) yes
C10 . H101 . 0.957 no
N11 . C12 . 1.376(4) yes
C12 . C13 . 1.417(4) yes
C12 . C19 . 1.415(4) yes
C13 . C14 . 1.414(4) yes
C14 . C15 . 1.364(4) yes
C14 . H141 . 0.972 no
C15 . O16 . 1.358(3) yes
C15 . C18 . 1.425(4) yes
O16 . C17 . 1.430(3) yes
C17 . H171 . 0.958 no
C17 . H172 . 0.973 no
C17 . H173 . 0.987 no
C18 . C19 . 1.369(4) yes
C18 . O20 . 1.360(3) yes
C19 . H191 . 0.969 no
O20 . C21 . 1.438(3) yes
C21 . C22 . 1.515(4) yes
C21 . H211 . 0.981 no
C21 . H212 . 0.982 no
C22 . C23 . 1.514(4) yes
C22 . H221 . 0.963 no
C22 . H222 . 0.969 no
C23 . N24 . 1.464(4) yes
C23 . H231 . 0.960 no
C23 . H232 . 0.965 no
N24 . C25 . 1.468(4) yes
N24 . C29 . 1.472(3) yes
C25 . C26 . 1.506(4) yes
C25 . H251 . 0.993 no
C25 . H252 . 0.980 no
C26 . N27 . 1.472(4) yes
C26 . H261 . 0.988 no
C26 . H262 . 0.985 no
N27 . C28 . 1.460(4) yes
N27 . C30 . 1.463(4) yes
C28 . C29 . 1.517(4) yes
C28 . H281 . 0.985 no
C28 . H282 . 0.998 no
C29 . H291 . 0.986 no
C29 . H292 . 0.983 no
C30 . H303 . 0.976 no
C30 . H302 . 0.971 no
C30 . H301 . 0.964 no
C31 . N32 . 1.151(4) yes
C33 . C34 . 1.393(4) yes
C33 . H331 . 0.940 no
C34 . O35 . 1.359(3) yes
O35 . C36 . 1.431(4) yes
C36 . H363 . 0.961 no
C36 . H362 . 0.965 no
C36 . H361 . 0.978 no
O37 . C38 . 1.438(3) yes
O37 . H371 . 0.805 no
C38 . C39 . 1.507(4) yes
C38 . C40 . 1.520(4) yes
C38 . H381 . 1.000 no
C39 . H391 . 0.974 no
C39 . H393 . 0.970 no
C39 . H392 . 0.971 no
C40 . H403 . 0.968 no
C40 . H401 . 0.988 no
C40 . H402 . 0.970 no
O41 . H411 . 0.819 no
O41 . H412 . 0.826 no
O42 . H421 . 0.838 no
O42 . H422 . 0.841 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
Cl1 . C2 . C3 . 119.2(2) yes
Cl1 . C2 . C34 . 119.1(2) yes
C3 . C2 . C34 . 121.6(2) yes
C2 . C3 . C4 . 118.9(3) yes
C2 . C3 . H31 . 123.4 no
C4 . C3 . H31 . 117.8 no
C3 . C4 . Cl5 . 117.4(2) yes
C3 . C4 . C6 . 121.2(2) yes
Cl5 . C4 . C6 . 121.3(2) yes
C4 . C6 . N7 . 123.5(2) yes
C4 . C6 . C33 . 118.8(2) yes
N7 . C6 . C33 . 117.4(2) yes
C6 . N7 . C8 . 126.5(2) yes
C6 . N7 . H71 . 115.8 no
C8 . N7 . H71 . 117.3 no
N7 . C8 . C9 . 123.5(2) yes
N7 . C8 . C13 . 119.7(2) yes
C9 . C8 . C13 . 116.8(2) yes
C8 . C9 . C10 . 119.5(2) yes
C8 . C9 . C31 . 123.3(2) yes
C10 . C9 . C31 . 117.2(2) yes
C9 . C10 . N11 . 124.9(3) yes
C9 . C10 . H101 . 117.0 no
N11 . C10 . H101 . 118.1 no
C10 . N11 . C12 . 116.6(2) yes
N11 . C12 . C13 . 123.6(2) yes
N11 . C12 . C19 . 117.1(2) yes
C13 . C12 . C19 . 119.2(2) yes
C8 . C13 . C12 . 118.3(2) yes
C8 . C13 . C14 . 122.6(2) yes
C12 . C13 . C14 . 119.1(2) yes
C13 . C14 . C15 . 120.9(2) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 119.3 no
C14 . C15 . O16 . 125.6(2) yes
C14 . C15 . C18 . 120.0(2) yes
O16 . C15 . C18 . 114.4(2) yes
C15 . O16 . C17 . 116.8(2) yes
O16 . C17 . H171 . 109.4 no
O16 . C17 . H172 . 112.2 no
H171 . C17 . H172 . 108.0 no
O16 . C17 . H173 . 109.8 no
H171 . C17 . H173 . 108.5 no
H172 . C17 . H173 . 108.8 no
C15 . C18 . C19 . 120.2(2) yes
C15 . C18 . O20 . 113.9(2) yes
C19 . C18 . O20 . 126.0(2) yes
C12 . C19 . C18 . 120.5(2) yes
C12 . C19 . H191 . 119.6 no
C18 . C19 . H191 . 119.9 no
C18 . O20 . C21 . 117.9(2) yes
O20 . C21 . C22 . 105.7(2) yes
O20 . C21 . H211 . 109.5 no
C22 . C21 . H211 . 109.5 no
O20 . C21 . H212 . 110.7 no
C22 . C21 . H212 . 111.8 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 111.5(2) yes
C21 . C22 . H221 . 108.4 no
C23 . C22 . H221 . 108.7 no
C21 . C22 . H222 . 108.1 no
C23 . C22 . H222 . 110.6 no
H221 . C22 . H222 . 109.6 no
C22 . C23 . N24 . 113.2(2) yes
C22 . C23 . H231 . 108.8 no
N24 . C23 . H231 . 110.1 no
C22 . C23 . H232 . 108.5 no
N24 . C23 . H232 . 107.4 no
H231 . C23 . H232 . 108.7 no
C23 . N24 . C25 . 111.1(2) yes
C23 . N24 . C29 . 109.7(2) yes
C25 . N24 . C29 . 108.3(2) yes
N24 . C25 . C26 . 111.1(2) yes
N24 . C25 . H251 . 109.8 no
C26 . C25 . H251 . 109.2 no
N24 . C25 . H252 . 108.3 no
C26 . C25 . H252 . 108.6 no
H251 . C25 . H252 . 109.7 no
C25 . C26 . N27 . 111.1(2) yes
C25 . C26 . H261 . 109.5 no
N27 . C26 . H261 . 110.0 no
C25 . C26 . H262 . 108.4 no
N27 . C26 . H262 . 109.1 no
H261 . C26 . H262 . 108.7 no
C26 . N27 . C28 . 108.2(2) yes
C26 . N27 . C30 . 110.2(2) yes
C28 . N27 . C30 . 110.6(2) yes
N27 . C28 . C29 . 110.0(2) yes
N27 . C28 . H281 . 110.3 no
C29 . C28 . H281 . 108.6 no
N27 . C28 . H282 . 108.0 no
C29 . C28 . H282 . 108.5 no
H281 . C28 . H282 . 111.4 no
C28 . C29 . N24 . 109.9(2) yes
C28 . C29 . H291 . 108.9 no
N24 . C29 . H291 . 108.7 no
C28 . C29 . H292 . 110.0 no
N24 . C29 . H292 . 107.8 no
H291 . C29 . H292 . 111.6 no
N27 . C30 . H303 . 109.0 no
N27 . C30 . H302 . 108.9 no
H303 . C30 . H302 . 110.1 no
N27 . C30 . H301 . 110.5 no
H303 . C30 . H301 . 109.2 no
H302 . C30 . H301 . 109.2 no
C9 . C31 . N32 . 176.3(3) yes
C6 . C33 . C34 . 121.1(3) yes
C6 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 119.1 no
C2 . C34 . C33 . 118.3(2) yes
C2 . C34 . O35 . 117.1(2) yes
C33 . C34 . O35 . 124.6(3) yes
C34 . O35 . C36 . 117.2(2) yes
O35 . C36 . H363 . 107.5 no
O35 . C36 . H362 . 109.2 no
H363 . C36 . H362 . 112.0 no
O35 . C36 . H361 . 108.8 no
H363 . C36 . H361 . 110.1 no
H362 . C36 . H361 . 109.2 no
C38 . O37 . H371 . 111.1 no
O37 . C38 . C39 . 107.1(2) yes
O37 . C38 . C40 . 110.3(2) yes
C39 . C38 . C40 . 112.3(3) yes
O37 . C38 . H381 . 108.7 no
C39 . C38 . H381 . 110.3 no
C40 . C38 . H381 . 108.0 no
C38 . C39 . H391 . 110.5 no
C38 . C39 . H393 . 109.0 no
H391 . C39 . H393 . 109.1 no
C38 . C39 . H392 . 109.5 no
H391 . C39 . H392 . 110.1 no
H393 . C39 . H392 . 108.5 no
C38 . C40 . H403 . 109.1 no
C38 . C40 . H401 . 109.8 no
H403 . C40 . H401 . 108.0 no
C38 . C40 . H402 . 110.9 no
H403 . C40 . H402 . 109.5 no
H401 . C40 . H402 . 109.4 no
H411 . O41 . H412 . 127.5 no
H421 . O42 . H422 . 102.1 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
C10 . H101 . O37 . 158.42(8) 0.957 2.557 3.465(4) yes
C14 . H141 . O41 . 165.79(8) 0.972 2.353 3.304(4) yes
N7 . H71 . O41 . 159.08(9) 0.890 1.951 2.801(4) yes
O41 . H411 . N27 1_556 157.12(9) 0.819 2.040 2.813(4) yes
O37 . H371 . N32 2_767 174.66(9) 0.805 2.163 2.966(4) yes
O42 . H421 . N11 . 162.87(8) 0.838 2.291 3.102(4) yes
O42 . H422 . N24 2_676 166.48(9) 0.841 2.109 2.933(4) yes
O41 . H412 . O37 2_777 161.82(9) 0.826 1.973 2.770(4) yes


# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: With the diffractometer Gemini (model 2008) accessibility of high 
angles for Copper wavelenght is complicated by the presence of the Mo 
source collimator. Mesurement to d=0.84 requires several thousands more 
frames because only small part of the detector can reach this angle. 
The economic setup is d=0.85-0.86, and this is just on the border when 
Platon alert appears, depending on unit cell parameters used for 
experiment planning. More modern diffractometers do not have this 
limitation, on the cost of accessibility extremely high Mo angles. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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 1495580'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_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                   12.3231(10)
_cell_length_b                   13.9721(10)
_cell_length_c                   30.2678(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5211.50(17)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C26 H29 Cl2 N5 O3 
# Dc =      1.35 Fooo =   2304.00 Mu =     25.50 M =    530.45
# Found Formula = C26 H31 Cl2 N5 O4 
# Dc =      1.40 FOOO =   2304.00 Mu =     25.97 M =    548.47

_chemical_formula_sum            'C26 H31 Cl2 N5 O4'
_chemical_formula_moiety         'C26 H31 Cl2 N5 O4'
_chemical_compound_source        ?
_chemical_formula_weight         548.47


_cell_measurement_reflns_used    11140
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.133
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_max          0.340

_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    2.597

# Sheldrick geometric approximatio 0.65 0.71 
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.71
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      120
_diffrn_ambient_pressure         100
_diffrn_reflns_number            23521
_reflns_number_total             4589
_diffrn_reflns_av_R_equivalents  0.067
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4589 
# Theoretical number of reflections is about 9318 


_diffrn_reflns_theta_min         4.627
_diffrn_reflns_theta_max         67.131
_diffrn_measured_fraction_theta_max 0.982

_diffrn_reflns_theta_full        67.131
_diffrn_measured_fraction_theta_full 0.982


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_reflns_limit_h_min              0
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_oxford_diffrn_Wilson_B_factor   2.20
_oxford_diffrn_Wilson_scale      15.91

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

_refine_diff_density_min         -0.49
_refine_diff_density_max         0.55


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     17
_refine_ls_number_parameters     362
_oxford_refine_ls_R_factor_ref   0.0446
_refine_ls_wR_factor_ref         0.0932
_refine_ls_goodness_of_fit_ref   0.9177
_refine_ls_shift/su_max          0.0015247
_refine_ls_shift/su_mean         0.0000626


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4588
_refine_ls_R_factor_all          0.0446
_refine_ls_wR_factor_all         0.0933

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4179
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_gt          0.0913

# 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    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: 
 21.7 32.8 15.6 3.78 
;

# 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
Cl1 Cl 0.36455(4) 1.23551(3) 0.716450(17) 0.0314 1.0000 Uani . . . . . .
C2 C 0.33007(15) 1.12974(13) 0.68994(6) 0.0225 1.0000 Uani . . . . . .
C3 C 0.39278(15) 1.09664(13) 0.65551(6) 0.0232 1.0000 Uani . . . . . .
C4 C 0.36554(15) 1.01192(13) 0.63439(6) 0.0225 1.0000 Uani . . . . . .
Cl5 Cl 0.44393(4) 0.97432(3) 0.590017(15) 0.0280 1.0000 Uani . . . . . .
C6 C 0.27507(15) 0.95982(13) 0.64824(6) 0.0217 1.0000 Uani D . . . . .
N7 N 0.24153(13) 0.87541(11) 0.62653(5) 0.0234 1.0000 Uani D . . . . .
C8 C 0.30289(15) 0.79449(13) 0.62118(6) 0.0217 1.0000 Uani D . . . . .
C9 C 0.39515(16) 0.77336(13) 0.64636(6) 0.0236 1.0000 Uani . . . . . .
C10 C 0.43216(16) 0.82869(14) 0.68326(7) 0.0283 1.0000 Uani . . . . . .
N11 N 0.46843(17) 0.86699(13) 0.71334(7) 0.0404 1.0000 Uani . . . . . .
C12 C 0.45533(16) 0.68945(14) 0.63739(6) 0.0259 1.0000 Uani . . . . . .
N13 N 0.43103(13) 0.62697(11) 0.60657(6) 0.0268 1.0000 Uani . . . . . .
C14 C 0.34009(15) 0.64522(13) 0.58198(6) 0.0225 1.0000 Uani . . . . . .
C15 C 0.27303(15) 0.72649(13) 0.58784(6) 0.0210 1.0000 Uani . . . . . .
C16 C 0.18073(15) 0.73790(13) 0.56055(6) 0.0227 1.0000 Uani . . . . . .
C17 C 0.15729(16) 0.67255(13) 0.52814(6) 0.0238 1.0000 Uani . . . . . .
O18 O 0.07062(12) 0.67578(10) 0.50060(4) 0.0306 1.0000 Uani . . . . . .
C19 C -0.00402(18) 0.75287(17) 0.50665(8) 0.0372 1.0000 Uani . . . . . .
C20 C 0.22793(16) 0.59251(13) 0.52128(6) 0.0255 1.0000 Uani . . . . . .
C21 C 0.31545(16) 0.57968(13) 0.54792(6) 0.0249 1.0000 Uani . . . . . .
O22 O 0.19922(13) 0.53415(10) 0.48738(5) 0.0352 1.0000 Uani . . . . . .
C23 C 0.2702(2) 0.45664(17) 0.47780(8) 0.0434 1.0000 Uani . . . . . .
H363 H 0.0335 1.0716 0.7273 0.0532 1.0000 Uiso R . . . . .
C250 C 0.2836(3) 0.3158(3) 0.42933(13) 0.0325 0.6000 Uani . U . . 1 .
N26 N 0.27491(14) 0.27466(13) 0.38466(6) 0.0348 1.0000 Uani . . . . . .
C27 C 0.2982(3) 0.1772(2) 0.39512(10) 0.0625 1.0000 Uani . . . . . .
C28 C 0.2870(2) 0.1150(2) 0.35503(12) 0.0696 1.0000 Uani . . . . . .
N29 N 0.17482(14) 0.11893(13) 0.33944(6) 0.0339 1.0000 Uani . . . . . .
C30 C 0.1612(2) 0.0542(2) 0.30227(10) 0.0562 1.0000 Uani . . . . . .
C31 C 0.1559(2) 0.21701(16) 0.32583(8) 0.0414 1.0000 Uani . . . . . .
C32 C 0.1668(2) 0.2824(2) 0.36549(10) 0.0585 1.0000 Uani . . . . . .
C33 C 0.21219(15) 0.99472(13) 0.68285(6) 0.0223 1.0000 Uani . . . . . .
C34 C 0.23848(15) 1.07983(13) 0.70390(6) 0.0214 1.0000 Uani . . . . . .
O35 O 0.18221(11) 1.11859(9) 0.73792(4) 0.0283 1.0000 Uani . . . . . .
C36 C 0.08567(18) 1.07055(16) 0.75164(8) 0.0360 1.0000 Uani . . . . . .
O37 O 0.48396(13) 0.42283(11) 0.60596(5) 0.0354 1.0000 Uani D . . . . .
H31 H 0.4530 1.1307 0.6455 0.0279 1.0000 Uiso R . . . . .
H121 H 0.5188 0.6771 0.6549 0.0305 1.0000 Uiso R . . . . .
H161 H 0.1360 0.7899 0.5648 0.0272 1.0000 Uiso R . . . . .
H192 H -0.0643 0.7403 0.4869 0.0542 1.0000 Uiso R . . . . .
H191 H -0.0295 0.7517 0.5376 0.0551 1.0000 Uiso R . . . . .
H193 H 0.0307 0.8138 0.4990 0.0543 1.0000 Uiso R . . . . .
H211 H 0.3601 0.5271 0.5437 0.0300 1.0000 Uiso R . . . . .
H272 H 0.2472 0.1568 0.4178 0.0732 1.0000 Uiso R . . . . .
H271 H 0.3723 0.1746 0.4067 0.0740 1.0000 Uiso R . . . . .
H282 H 0.3068 0.0496 0.3615 0.0835 1.0000 Uiso R . . . . .
H281 H 0.3372 0.1418 0.3317 0.0852 1.0000 Uiso R . . . . .
H302 H 0.0870 0.0596 0.2912 0.0834 1.0000 Uiso R . . . . .
H303 H 0.1748 -0.0130 0.3110 0.0837 1.0000 Uiso R . . . . .
H301 H 0.2123 0.0721 0.2783 0.0841 1.0000 Uiso R . . . . .
H311 H 0.0825 0.2212 0.3136 0.0491 1.0000 Uiso R . . . . .
H312 H 0.2098 0.2348 0.3031 0.0495 1.0000 Uiso R . . . . .
H321 H 0.1105 0.2644 0.3880 0.0718 1.0000 Uiso R . . . . .
H322 H 0.1531 0.3477 0.3571 0.0708 1.0000 Uiso R . . . . .
H331 H 0.1504 0.9612 0.6917 0.0270 1.0000 Uiso R . . . . .
H361 H 0.0580 1.1057 0.7766 0.0538 1.0000 Uiso R . . . . .
H362 H 0.1036 1.0060 0.7605 0.0531 1.0000 Uiso R . . . . .
H2501 H 0.3610 0.3168 0.4379 0.0394 0.6000 Uiso R . . . 1 .
H71 H 0.1749(13) 0.8734(12) 0.6189(7) 0.0278 1.0000 Uiso D . . . . .
H371 H 0.476(2) 0.4817(12) 0.6041(9) 0.0537 1.0000 Uiso D . . . . .
H372 H 0.5412(17) 0.412(2) 0.6202(9) 0.0538 1.0000 Uiso D . . . . .
C241 C 0.2174(7) 0.3829(6) 0.4480(3) 0.0461 0.4000 Uani . U . . 2 .
C251 C 0.3031(5) 0.3611(5) 0.4127(2) 0.0388 0.4000 Uani . U . . 2 .
H2401 H 0.1593 0.4129 0.4300 0.0428 0.6000 Uiso R . . . 1 .
H2511 H 0.3147 0.4166 0.3942 0.0462 0.4000 Uiso R . . . 2 .
H2502 H 0.2437 0.2752 0.4508 0.0400 0.6000 Uiso R . . . 1 .
H2411 H 0.1972 0.3256 0.4642 0.0559 0.4000 Uiso R . . . 2 .
H2512 H 0.3710 0.3465 0.4279 0.0461 0.4000 Uiso R . . . 2 .
H2402 H 0.2661 0.4537 0.4094 0.0428 0.6000 Uiso R . . . 1 .
H2412 H 0.1535 0.4095 0.4339 0.0560 0.4000 Uiso R . . . 2 .
C240 C 0.2370(5) 0.4152(3) 0.43314(15) 0.0356 0.6000 Uani . U . . 1 .
H231 H 0.2619 0.4136 0.5023 0.0490 1.0000 Uiso R . . . . .
H232 H 0.3455 0.4797 0.4754 0.0522 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       24(2)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.24702(19)
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
Cl1 . C2 . 1.7345(18) yes
C2 . C3 . 1.377(3) yes
C2 . C34 . 1.392(3) yes
C3 . C4 . 1.387(3) yes
C3 . H31 . 0.932 no
C4 . Cl5 . 1.7358(18) yes
C4 . C6 . 1.396(3) yes
C6 . N7 . 1.412(2) yes
C6 . C33 . 1.391(3) yes
N7 . C8 . 1.370(2) yes
N7 . H71 . 0.853(15) no
C8 . C9 . 1.400(3) yes
C8 . C15 . 1.434(3) yes
C9 . C10 . 1.433(3) yes
C9 . C12 . 1.414(3) yes
C10 . N11 . 1.147(3) yes
C12 . N13 . 1.312(3) yes
C12 . H121 . 0.960 no
N13 . C14 . 1.369(3) yes
C14 . C15 . 1.416(3) yes
C14 . C21 . 1.412(3) yes
C15 . C16 . 1.415(3) yes
C16 . C17 . 1.371(3) yes
C16 . H161 . 0.921 no
C17 . O18 . 1.356(2) yes
C17 . C20 . 1.432(3) yes
O18 . C19 . 1.428(3) yes
C19 . H192 . 0.969 no
C19 . H191 . 0.988 no
C19 . H193 . 0.981 no
C20 . C21 . 1.358(3) yes
C20 . O22 . 1.358(2) yes
C21 . H211 . 0.926 no
O22 . C23 . 1.422(3) yes
C23 . C240 . 1.526(5) yes
C23 . H231 . 0.960 no
C23 . H232 . 0.985 no
H363 . C36 . 0.977 no
C250 . N26 . 1.473(4) yes
C250 . H2501 . 0.988 no
C250 . H2502 . 0.993 no
C250 . C240 . 1.508(6) yes
N26 . C27 . 1.427(3) yes
N26 . C32 . 1.457(3) yes
C27 . C28 . 1.499(4) yes
C27 . H272 . 0.974 no
C27 . H271 . 0.979 no
C28 . N29 . 1.462(3) yes
C28 . H282 . 0.966 no
C28 . H281 . 1.011 no
N29 . C30 . 1.454(3) yes
N29 . C31 . 1.450(3) yes
C30 . H302 . 0.977 no
C30 . H303 . 0.988 no
C30 . H301 . 0.994 no
C31 . C32 . 1.514(3) yes
C31 . H311 . 0.979 no
C31 . H312 . 0.988 no
C32 . H321 . 1.004 no
C32 . H322 . 0.962 no
C33 . C34 . 1.388(3) yes
C33 . H331 . 0.933 no
C34 . O35 . 1.354(2) yes
O35 . C36 . 1.428(2) yes
C36 . H361 . 0.964 no
C36 . H362 . 0.967 no
O37 . H371 . 0.830(17) no
O37 . H372 . 0.840(17) no
C241 . C251 . 1.533(11) yes
C241 . H2411 . 0.973 no
C241 . H2412 . 0.968 no
C251 . H2511 . 0.967 no
C251 . H2512 . 0.977 no
H2401 . C240 . 0.962 no
H2402 . C240 . 0.967 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
Cl1 . C2 . C3 . 119.91(15) yes
Cl1 . C2 . C34 . 119.01(14) yes
C3 . C2 . C34 . 121.09(17) yes
C2 . C3 . C4 . 119.98(17) yes
C2 . C3 . H31 . 121.4 no
C4 . C3 . H31 . 118.6 no
C3 . C4 . Cl5 . 118.71(14) yes
C3 . C4 . C6 . 120.01(17) yes
Cl5 . C4 . C6 . 121.26(14) yes
C4 . C6 . N7 . 121.98(17) yes
C4 . C6 . C33 . 119.22(17) yes
N7 . C6 . C33 . 118.70(16) yes
C6 . N7 . C8 . 125.65(16) yes
C6 . N7 . H71 . 115.8(10) no
C8 . N7 . H71 . 118.1(10) no
N7 . C8 . C9 . 123.91(17) yes
N7 . C8 . C15 . 119.24(17) yes
C9 . C8 . C15 . 116.85(16) yes
C8 . C9 . C10 . 124.67(17) yes
C8 . C9 . C12 . 119.76(17) yes
C10 . C9 . C12 . 115.48(17) yes
C9 . C10 . N11 . 174.1(2) yes
C9 . C12 . N13 . 124.66(18) yes
C9 . C12 . H121 . 118.1 no
N13 . C12 . H121 . 117.3 no
C12 . N13 . C14 . 116.70(16) yes
N13 . C14 . C15 . 123.98(17) yes
N13 . C14 . C21 . 116.88(17) yes
C15 . C14 . C21 . 119.10(17) yes
C8 . C15 . C14 . 118.03(17) yes
C8 . C15 . C16 . 122.86(16) yes
C14 . C15 . C16 . 119.11(17) yes
C15 . C16 . C17 . 120.81(17) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . O18 . 125.72(17) yes
C16 . C17 . C20 . 119.72(18) yes
O18 . C17 . C20 . 114.56(16) yes
C17 . O18 . C19 . 116.98(16) yes
O18 . C19 . H192 . 106.1 no
O18 . C19 . H191 . 108.2 no
H192 . C19 . H191 . 109.7 no
O18 . C19 . H193 . 110.1 no
H192 . C19 . H193 . 110.3 no
H191 . C19 . H193 . 112.2 no
C17 . C20 . C21 . 119.97(17) yes
C17 . C20 . O22 . 114.84(17) yes
C21 . C20 . O22 . 125.19(18) yes
C14 . C21 . C20 . 121.23(18) yes
C14 . C21 . H211 . 119.1 no
C20 . C21 . H211 . 119.7 no
C20 . O22 . C23 . 116.82(16) yes
O22 . C23 . C240 . 107.7(3) yes
O22 . C23 . H231 . 104.8 no
C240 . C23 . H231 . 114.6 no
O22 . C23 . H232 . 110.2 no
C240 . C23 . H232 . 108.1 no
H231 . C23 . H232 . 111.3 no
N26 . C250 . H2501 . 108.5 no
N26 . C250 . H2502 . 110.0 no
H2501 . C250 . H2502 . 108.2 no
N26 . C250 . C240 . 113.7(3) yes
H2501 . C250 . C240 . 109.5 no
H2502 . C250 . C240 . 106.7 no
C250 . N26 . C27 . 98.9(2) yes
C250 . N26 . C32 . 113.8(2) yes
C27 . N26 . C32 . 110.0(2) yes
N26 . C27 . C28 . 110.8(2) yes
N26 . C27 . H272 . 107.9 no
C28 . C27 . H272 . 110.0 no
N26 . C27 . H271 . 107.6 no
C28 . C27 . H271 . 110.7 no
H272 . C27 . H271 . 109.7 no
C27 . C28 . N29 . 109.1(2) yes
C27 . C28 . H282 . 111.1 no
N29 . C28 . H282 . 109.8 no
C27 . C28 . H281 . 107.1 no
N29 . C28 . H281 . 109.8 no
H282 . C28 . H281 . 109.8 no
C28 . N29 . C30 . 109.7(2) yes
C28 . N29 . C31 . 106.19(19) yes
C30 . N29 . C31 . 110.49(19) yes
N29 . C30 . H302 . 109.0 no
N29 . C30 . H303 . 111.4 no
H302 . C30 . H303 . 109.0 no
N29 . C30 . H301 . 109.5 no
H302 . C30 . H301 . 108.9 no
H303 . C30 . H301 . 109.1 no
N29 . C31 . C32 . 109.3(2) yes
N29 . C31 . H311 . 108.2 no
C32 . C31 . H311 . 110.2 no
N29 . C31 . H312 . 109.1 no
C32 . C31 . H312 . 109.9 no
H311 . C31 . H312 . 110.1 no
C31 . C32 . N26 . 110.6(2) yes
C31 . C32 . H321 . 109.0 no
N26 . C32 . H321 . 110.1 no
C31 . C32 . H322 . 110.3 no
N26 . C32 . H322 . 109.6 no
H321 . C32 . H322 . 107.1 no
C6 . C33 . C34 . 121.08(17) yes
C6 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.3 no
C2 . C34 . C33 . 118.62(17) yes
C2 . C34 . O35 . 116.46(16) yes
C33 . C34 . O35 . 124.91(17) yes
C34 . O35 . C36 . 117.38(15) yes
O35 . C36 . H363 . 108.8 no
O35 . C36 . H361 . 106.5 no
H363 . C36 . H361 . 110.5 no
O35 . C36 . H362 . 109.2 no
H363 . C36 . H362 . 111.9 no
H361 . C36 . H362 . 109.7 no
H371 . O37 . H372 . 108(3) no
C23 . C241 . C251 . 104.7(6) yes
C23 . C241 . H2411 . 111.6 no
C251 . C241 . H2411 . 111.4 no
C23 . C241 . H2412 . 110.5 no
C251 . C241 . H2412 . 109.3 no
H2411 . C241 . H2412 . 109.2 no
C241 . C251 . N26 . 113.0(5) yes
C241 . C251 . H2511 . 110.2 no
N26 . C251 . H2511 . 110.4 no
C241 . C251 . H2512 . 107.6 no
N26 . C251 . H2512 . 107.1 no
H2511 . C251 . H2512 . 108.2 no
C23 . C240 . C250 . 108.3(3) yes
C23 . C240 . H2402 . 110.4 no
C250 . C240 . H2402 . 108.3 no
C23 . C240 . H2401 . 111.5 no
C250 . C240 . H2401 . 109.9 no
H2402 . C240 . H2401 . 108.3 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
N7 . H71 . O37 3_555 158.6(15) 0.853 2.113 2.924(4) yes
O37 . H371 . N13 . 169(3) 0.830 2.106 2.926(4) yes
O37 . H372 . N29 4_556 175(3) 0.840 2.095 2.933(4) yes


# start Validation Reply Form
_vrf_PLAT410_1                   
;
PROBLEM: Short Intra H...H Contact  H231   ..  H2411   ..       1.86 Ang.  
RESPONSE: Checked. Caused by the geometry generated H positions of the minority part of the disorder.
;
# end Validation Reply Form
# 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
1 0 2 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 1495581'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_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                   10.6335(2)
_cell_length_b                   14.8355(3)
_cell_length_c                   22.0830(4)
_cell_angle_alpha                72.0962(17)
_cell_angle_beta                 81.9476(17)
_cell_angle_gamma                81.2892(17)
_cell_volume                     3260.49(6)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C0.50 H0.50 Cl0.50 N0.50 O0.50 S0.50 
# Dc =      0.11 Fooo =   1400.00 Mu =      7.22 M =    110.54
# Found Formula = C28 H41 Cl2 N5 O7 S1 
# Dc =      1.35 FOOO =   1400.00 Mu =     28.20 M =   1325.27

_chemical_formula_sum            'C28 H41 Cl2 N5 O7 S1'
_chemical_formula_moiety         'C28 H41 Cl2 N5 O7 S1'
_chemical_compound_source        ?
_chemical_formula_weight         662.63


_cell_measurement_reflns_used    22653
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.189
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_max          0.564

_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    2.820

# Sheldrick geometric approximatio 0.42 0.59 
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.59
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_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      120
_diffrn_ambient_pressure         100
_diffrn_reflns_number            52090
_reflns_number_total             11507
_diffrn_reflns_av_R_equivalents  0.086
# Number of reflections without Friedels Law is 21707 
# Number of reflections with Friedels Law is 11507 
# Theoretical number of reflections is about 11673 


_diffrn_reflns_theta_min         3.151
_diffrn_reflns_theta_max         67.184
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        67.184
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.13
_oxford_diffrn_Wilson_scale      0.02

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

_refine_diff_density_min         -0.86
_refine_diff_density_max         1.06


# 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         11507
_refine_ls_number_restraints     0
_refine_ls_number_parameters     775
_oxford_refine_ls_R_factor_ref   0.0606
_refine_ls_wR_factor_ref         0.1520
_refine_ls_goodness_of_fit_ref   0.9303
_refine_ls_shift/su_max          0.0010887
_refine_ls_shift/su_mean         0.0000507


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11507
_refine_ls_R_factor_all          0.0606
_refine_ls_wR_factor_all         0.1520

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10188
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_gt          0.1452

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 3.05P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Cl1 Cl 0.06779(5) 0.90608(4) 0.06922(3) 0.0254 1.0000 Uani . . . . . .
Cl2 Cl 0.80255(5) 0.95879(3) 0.42025(3) 0.0230 1.0000 Uani . . . . . .
Cl3 Cl 0.18914(5) 0.53968(3) 0.07195(2) 0.0206 1.0000 Uani . . . . . .
Cl4 Cl 0.93168(5) 0.59125(4) 0.42954(3) 0.0281 1.0000 Uani . . . . . .
S5 S 0.55173(6) 0.51633(4) 0.20578(3) 0.0297 1.0000 Uani . . . . . .
S6 S 0.40954(7) 0.94675(6) 0.30465(3) 0.0422 1.0000 Uani . . . . . .
O7 O 0.16305(16) 1.27847(10) -0.17997(7) 0.0193 1.0000 Uani . . . . . .
O8 O 0.83805(16) 0.22023(10) 0.67524(7) 0.0194 1.0000 Uani . . . . . .
C9 C 0.2960(2) 1.17266(14) 0.00020(10) 0.0146 1.0000 Uani . . . . . .
O10 O 0.17294(15) 1.39558(10) -0.11691(7) 0.0191 1.0000 Uani . . . . . .
N11 N 0.33628(18) 1.14657(12) 0.06050(8) 0.0175 1.0000 Uani . . . . . .
O12 O 0.59099(15) 0.89197(10) 0.51005(7) 0.0209 1.0000 Uani . . . . . .
O13 O 0.29446(17) 0.47317(11) 0.34060(7) 0.0238 1.0000 Uani . . . . . .
O14 O 0.39888(15) 0.60706(10) -0.01818(8) 0.0207 1.0000 Uani . . . . . .
O15 O 0.27487(16) 0.96803(11) -0.16181(7) 0.0231 1.0000 Uani . . . . . .
O16 O 1.21701(18) 0.30567(13) 0.12576(9) 0.0327 1.0000 Uani . . . . . .
N17 N 0.29699(18) 0.94208(12) -0.03169(8) 0.0154 1.0000 Uani . . . . . .
O18 O 0.85117(15) 0.10544(10) 0.60805(7) 0.0187 1.0000 Uani . . . . . .
O19 O 0.59108(18) 0.24185(13) 0.28584(8) 0.0355 1.0000 Uani . . . . . .
N20 N 0.69643(18) 0.55594(12) 0.52719(8) 0.0159 1.0000 Uani . . . . . .
O21 O 0.79633(16) 1.21295(12) 0.36229(8) 0.0267 1.0000 Uani . . . . . .
N22 N 0.93133(18) -0.23391(12) 0.63792(8) 0.0153 1.0000 Uani . . . . . .
C23 C 0.2147(2) 1.30347(14) -0.08676(10) 0.0161 1.0000 Uani . . . . . .
N24 N 0.04986(17) 1.72972(12) -0.13546(8) 0.0140 1.0000 Uani . . . . . .
N25 N 0.92036(19) -0.43395(12) 0.70479(9) 0.0213 1.0000 Uani . . . . . .
C26 C 0.2087(2) 1.23779(14) -0.12172(10) 0.0148 1.0000 Uani . . . . . .
C27 C 0.1453(2) 0.72593(15) 0.06691(10) 0.0173 1.0000 Uani . . . . . .
C28 C 0.3640(2) 1.05495(15) 0.08714(10) 0.0174 1.0000 Uani . . . . . .
C29 C 0.1690(2) 1.46421(14) -0.08273(10) 0.0179 1.0000 Uani . . . . . .
C30 C 0.7567(2) 0.35535(14) 0.59050(10) 0.0147 1.0000 Uani . . . . . .
C31 C 0.3905(2) 0.88590(16) 0.09508(10) 0.0199 1.0000 Uani . . . . . .
N32 N 0.68181(18) 0.35120(13) 0.43153(8) 0.0178 1.0000 Uani . . . . . .
C33 C 0.6879(2) 0.49014(14) 0.49659(10) 0.0140 1.0000 Uani . . . . . .
C34 C 0.1072(2) 1.63848(14) -0.09533(10) 0.0166 1.0000 Uani . . . . . .
C35 C 0.31242(19) 1.00724(14) -0.00189(10) 0.0136 1.0000 Uani . . . . . .
C36 C 0.28641(19) 1.10735(14) -0.03334(10) 0.0131 1.0000 Uani . . . . . .
C37 C 0.0204(2) 1.79962(15) -0.09892(10) 0.0194 1.0000 Uani . . . . . .
C38 C 0.3541(2) 0.98239(15) 0.05937(10) 0.0156 1.0000 Uani . . . . . .
C39 C 0.1178(2) 1.55894(14) -0.12638(10) 0.0158 1.0000 Uani . . . . . .
C40 C 0.3283(2) 0.68048(14) -0.00030(10) 0.0152 1.0000 Uani . . . . . .
N41 N 0.04476(19) 1.93320(12) -0.19659(9) 0.0196 1.0000 Uani . . . . . .
C42 C 0.2224(2) 0.65720(14) 0.04482(10) 0.0151 1.0000 Uani . . . . . .
C43 C 0.7614(2) 0.22796(14) 0.51940(10) 0.0166 1.0000 Uani . . . . . .
C44 C -0.0419(2) 1.89291(15) -0.14012(11) 0.0226 1.0000 Uani . . . . . .
N45 N 0.5771(2) 0.68548(14) 0.36803(10) 0.0322 1.0000 Uani . . . . . .
C46 C 0.8495(2) 0.77175(15) 0.42860(10) 0.0177 1.0000 Uani . . . . . .
C47 C 0.8248(2) 0.67730(15) 0.45328(10) 0.0168 1.0000 Uani . . . . . .
C48 C 0.6397(2) 0.72363(15) 0.51718(10) 0.0155 1.0000 Uani . . . . . .
C49 C 0.7178(2) 0.32513(15) 0.49272(10) 0.0149 1.0000 Uani . . . . . .
N50 N 0.4212(2) 0.80984(14) 0.12572(10) 0.0300 1.0000 Uani . . . . . .
C51 C 0.6101(2) 0.61033(16) 0.39896(10) 0.0203 1.0000 Uani . . . . . .
C52 C 0.8457(2) 0.03495(14) 0.57644(10) 0.0184 1.0000 Uani . . . . . .
C53 C 0.8889(2) -0.06023(14) 0.62236(10) 0.0169 1.0000 Uani . . . . . .
C54 C 0.8026(2) 0.19585(14) 0.57921(10) 0.0158 1.0000 Uani . . . . . .
C55 C 0.2749(2) 0.84580(14) -0.00205(10) 0.0140 1.0000 Uani . . . . . .
C56 C 0.4875(2) 0.86900(17) 0.55922(12) 0.0287 1.0000 Uani . . . . . .
C57 C 0.9558(2) -0.30712(15) 0.60417(10) 0.0203 1.0000 Uani . . . . . .
C58 C 1.0106(2) -0.40076(15) 0.64854(11) 0.0239 1.0000 Uani . . . . . .
C59 C 0.1379(2) 1.76881(14) -0.19191(10) 0.0177 1.0000 Uani . . . . . .
O60 O 0.52532(18) 0.43797(12) 0.26756(8) 0.0334 1.0000 Uani . . . . . .
C61 C 0.9770(3) -0.52287(16) 0.74763(12) 0.0303 1.0000 Uani . . . . . .
C62 C 0.6497(2) 0.51432(15) 0.43485(10) 0.0153 1.0000 Uani . . . . . .
C63 C 0.71812(19) 0.39043(14) 0.52757(10) 0.0134 1.0000 Uani . . . . . .
C64 C 0.8841(2) -0.14172(14) 0.59475(10) 0.0173 1.0000 Uani . . . . . .
C65 C 0.2588(2) 1.27115(15) -0.02760(10) 0.0169 1.0000 Uani . . . . . .
C66 C 0.1685(3) 1.21780(16) -0.21979(11) 0.0269 1.0000 Uani . . . . . .
C67 C 0.7194(2) 0.65217(14) 0.49751(10) 0.0142 1.0000 Uani . . . . . .
C68 C 0.2439(2) 1.14265(14) -0.09564(10) 0.0147 1.0000 Uani . . . . . .
C69 C 0.8215(3) 0.27976(16) 0.71611(11) 0.0276 1.0000 Uani . . . . . .
C70 C 0.8379(2) -0.26588(15) 0.69367(10) 0.0185 1.0000 Uani . . . . . .
C71 C 0.8901(2) -0.36004(15) 0.73795(10) 0.0217 1.0000 Uani . . . . . .
C72 C 0.6482(2) 0.44240(15) 0.40538(10) 0.0173 1.0000 Uani . . . . . .
C73 C 0.4454(3) 0.8734(2) 0.25520(15) 0.0476 1.0000 Uani . . . . . .
C74 C -0.0176(3) 2.02215(16) -0.23679(12) 0.0296 1.0000 Uani . . . . . .
C75 C 0.5081(2) 0.62928(17) -0.06413(12) 0.0274 1.0000 Uani . . . . . .
C76 C 0.3530(2) 0.77494(14) -0.02321(10) 0.0155 1.0000 Uani . . . . . .
C77 C 0.6639(2) 0.81813(14) 0.49363(10) 0.0152 1.0000 Uani . . . . . .
C78 C 0.1706(2) 0.82035(15) 0.04323(10) 0.0160 1.0000 Uani . . . . . .
C79 C 0.7975(2) 0.26074(14) 0.61590(10) 0.0147 1.0000 Uani . . . . . .
C80 C 0.4000(3) 0.5612(2) 0.17632(14) 0.0413 1.0000 Uani . . . . . .
C81 C 0.7700(2) 0.84118(14) 0.44904(10) 0.0159 1.0000 Uani . . . . . .
C82 C 0.0785(2) 1.86344(15) -0.23286(10) 0.0210 1.0000 Uani . . . . . .
C85 C 0.5716(3) 0.9486(3) 0.31948(16) 0.0533 1.0000 Uani . . . . . .
C86 C 0.5742(3) 0.61654(18) 0.22994(12) 0.0326 1.0000 Uani . . . . . .
O87 O 0.3621(2) 1.04320(15) 0.26201(12) 0.0545 1.0000 Uani . . . . . .
H271 H 0.0816 0.7102 0.0972 0.0218 1.0000 Uiso R . . . . .
H281 H 0.3918 1.0368 0.1286 0.0218 1.0000 Uiso R . . . . .
H291 H 0.2560 1.4653 -0.0741 0.0215 1.0000 Uiso R . . . . .
H292 H 0.1175 1.4468 -0.0419 0.0218 1.0000 Uiso R . . . . .
H301 H 0.7535 0.3974 0.6154 0.0186 1.0000 Uiso R . . . . .
H342 H 0.1916 1.6455 -0.0865 0.0211 1.0000 Uiso R . . . . .
H341 H 0.0552 1.6223 -0.0544 0.0210 1.0000 Uiso R . . . . .
H371 H 0.0999 1.8098 -0.0868 0.0244 1.0000 Uiso R . . . . .
H372 H -0.0339 1.7748 -0.0600 0.0245 1.0000 Uiso R . . . . .
H391 H 0.1728 1.5723 -0.1657 0.0203 1.0000 Uiso R . . . . .
H392 H 0.0332 1.5550 -0.1356 0.0206 1.0000 Uiso R . . . . .
H431 H 0.7646 0.1865 0.4955 0.0212 1.0000 Uiso R . . . . .
H441 H -0.0587 1.9378 -0.1155 0.0276 1.0000 Uiso R . . . . .
H442 H -0.1203 1.8822 -0.1535 0.0285 1.0000 Uiso R . . . . .
H461 H 0.9155 0.7874 0.3989 0.0226 1.0000 Uiso R . . . . .
H481 H 0.5672 0.7091 0.5472 0.0197 1.0000 Uiso R . . . . .
H521 H 0.9004 0.0477 0.5356 0.0222 1.0000 Uiso R . . . . .
H522 H 0.7570 0.0378 0.5678 0.0218 1.0000 Uiso R . . . . .
H532 H 0.9752 -0.0618 0.6308 0.0214 1.0000 Uiso R . . . . .
H531 H 0.8358 -0.0682 0.6621 0.0214 1.0000 Uiso R . . . . .
H561 H 0.4446 0.9281 0.5668 0.0443 1.0000 Uiso R . . . . .
H563 H 0.5232 0.8282 0.5976 0.0443 1.0000 Uiso R . . . . .
H562 H 0.4289 0.8379 0.5451 0.0441 1.0000 Uiso R . . . . .
H571 H 1.0154 -0.2875 0.5662 0.0252 1.0000 Uiso R . . . . .
H572 H 0.8757 -0.3147 0.5907 0.0252 1.0000 Uiso R . . . . .
H581 H 1.0900 -0.3937 0.6612 0.0302 1.0000 Uiso R . . . . .
H582 H 1.0248 -0.4477 0.6250 0.0294 1.0000 Uiso R . . . . .
H592 H 0.2141 1.7775 -0.1768 0.0222 1.0000 Uiso R . . . . .
H591 H 0.1565 1.7257 -0.2177 0.0220 1.0000 Uiso R . . . . .
H611 H 0.9186 -0.5446 0.7853 0.0470 1.0000 Uiso R . . . . .
H613 H 1.0552 -0.5138 0.7612 0.0468 1.0000 Uiso R . . . . .
H612 H 0.9945 -0.5701 0.7244 0.0463 1.0000 Uiso R . . . . .
H642 H 0.9357 -0.1313 0.5537 0.0222 1.0000 Uiso R . . . . .
H641 H 0.7977 -0.1434 0.5868 0.0216 1.0000 Uiso R . . . . .
H651 H 0.2626 1.3132 -0.0051 0.0215 1.0000 Uiso R . . . . .
H662 H 0.1389 1.2557 -0.2602 0.0417 1.0000 Uiso R . . . . .
H663 H 0.2539 1.1892 -0.2268 0.0420 1.0000 Uiso R . . . . .
H661 H 0.1168 1.1677 -0.2005 0.0424 1.0000 Uiso R . . . . .
H681 H 0.2405 1.1004 -0.1194 0.0171 1.0000 Uiso R . . . . .
H691 H 0.8487 0.2419 0.7570 0.0426 1.0000 Uiso R . . . . .
H693 H 0.8723 0.3317 0.6985 0.0433 1.0000 Uiso R . . . . .
H692 H 0.7344 0.3058 0.7210 0.0430 1.0000 Uiso R . . . . .
H702 H 0.8213 -0.2195 0.7176 0.0232 1.0000 Uiso R . . . . .
H701 H 0.7602 -0.2718 0.6783 0.0232 1.0000 Uiso R . . . . .
H711 H 0.9663 -0.3535 0.7541 0.0272 1.0000 Uiso R . . . . .
H712 H 0.8297 -0.3805 0.7741 0.0272 1.0000 Uiso R . . . . .
H721 H 0.6230 0.4603 0.3633 0.0217 1.0000 Uiso R . . . . .
H743 H 0.0418 2.0469 -0.2740 0.0466 1.0000 Uiso R . . . . .
H742 H -0.0392 2.0673 -0.2119 0.0469 1.0000 Uiso R . . . . .
H741 H -0.0931 2.0112 -0.2518 0.0473 1.0000 Uiso R . . . . .
H752 H 0.5495 0.5700 -0.0717 0.0421 1.0000 Uiso R . . . . .
H751 H 0.5658 0.6572 -0.0469 0.0420 1.0000 Uiso R . . . . .
H753 H 0.4807 0.6728 -0.1033 0.0422 1.0000 Uiso R . . . . .
H761 H 0.4244 0.7899 -0.0536 0.0203 1.0000 Uiso R . . . . .
H822 H 0.1402 1.8875 -0.2679 0.0261 1.0000 Uiso R . . . . .
H821 H 0.0040 1.8553 -0.2501 0.0264 1.0000 Uiso R . . . . .
H171 H 0.2901 0.9631 -0.0721 0.0190 1.0000 Uiso R . . . . .
H201 H 0.7045 0.5345 0.5673 0.0192 1.0000 Uiso R . . . . .
H861 H 0.5088 0.6238 0.2642 0.0497 1.0000 Uiso R . . . . .
H191 H 0.5567 0.2996 0.2862 0.0553 1.0000 Uiso R . . . . .
H862 H 0.6585 0.6037 0.2457 0.0500 1.0000 Uiso R . . . . .
H161 H 1.2593 0.2555 0.1192 0.0523 1.0000 Uiso R . . . . .
H212 H 0.7561 1.2541 0.3801 0.0422 1.0000 Uiso R . . . . .
H802 H 0.3765 0.5133 0.1595 0.0662 1.0000 Uiso R . . . . .
H733 H 0.5132 0.8953 0.2223 0.0740 1.0000 Uiso R . . . . .
H132 H 0.3589 0.4418 0.3281 0.0385 1.0000 Uiso R . . . . .
H863 H 0.5659 0.6724 0.1938 0.0503 1.0000 Uiso R . . . . .
H151 H 0.3354 0.9257 -0.1680 0.0373 1.0000 Uiso R . . . . .
H152 H 0.1991 0.9674 -0.1664 0.0380 1.0000 Uiso R . . . . .
H211 H 0.8748 1.2116 0.3553 0.0425 1.0000 Uiso R . . . . .
H801 H 0.3377 0.5771 0.2087 0.0662 1.0000 Uiso R . . . . .
H131 H 0.2263 0.4669 0.3303 0.0388 1.0000 Uiso R . . . . .
H853 H 0.6050 0.8854 0.3426 0.0822 1.0000 Uiso R . . . . .
H803 H 0.4149 0.6169 0.1413 0.0666 1.0000 Uiso R . . . . .
H192 H 0.6565 0.2237 0.3061 0.0556 1.0000 Uiso R . . . . .
H852 H 0.5655 0.9934 0.3450 0.0819 1.0000 Uiso R . . . . .
H732 H 0.3676 0.8756 0.2366 0.0742 1.0000 Uiso R . . . . .
H162 H 1.1424 0.2958 0.1401 0.0524 1.0000 Uiso R . . . . .
H731 H 0.4725 0.8107 0.2809 0.0740 1.0000 Uiso R . . . . .
H851 H 0.6192 0.9700 0.2794 0.0821 1.0000 Uiso R . . . . .
O1 O 0.53862(18) 1.16363(13) 0.19412(9) 0.0363 1.0000 Uani . . . . . .
H11 H 0.5191 1.2016 0.2206 0.0633 1.0000 Uiso R . . . . .
H12 H 0.4866 1.1196 0.2148 0.0638 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.684(10)
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
Cl1 . C78 . 1.731(2) yes
Cl2 . C81 . 1.734(2) yes
Cl3 . C42 . 1.735(2) yes
Cl4 . C47 . 1.732(2) yes
S5 . O60 . 1.5193(18) yes
S5 . C80 . 1.781(3) yes
S5 . C86 . 1.784(3) yes
S6 . C73 . 1.735(3) yes
S6 . C85 . 1.804(3) yes
S6 . O87 . 1.508(2) yes
O7 . C26 . 1.365(2) yes
O7 . C66 . 1.430(3) yes
O8 . C69 . 1.423(3) yes
O8 . C79 . 1.364(2) yes
C9 . N11 . 1.378(3) yes
C9 . C36 . 1.411(3) yes
C9 . C65 . 1.417(3) yes
O10 . C23 . 1.359(2) yes
O10 . C29 . 1.435(2) yes
N11 . C28 . 1.310(3) yes
O12 . C56 . 1.435(3) yes
O12 . C77 . 1.357(2) yes
O13 . H132 . 0.832 no
O13 . H131 . 0.816 no
O14 . C40 . 1.357(3) yes
O14 . C75 . 1.438(3) yes
O15 . H151 . 0.856 no
O15 . H152 . 0.827 no
O16 . H161 . 0.851 no
O16 . H162 . 0.829 no
N17 . C35 . 1.365(3) yes
N17 . C55 . 1.417(3) yes
N17 . H171 . 0.860 no
O18 . C52 . 1.436(2) yes
O18 . C54 . 1.352(2) yes
O19 . H191 . 0.881 no
O19 . H192 . 0.845 no
N20 . C33 . 1.366(3) yes
N20 . C67 . 1.419(3) yes
N20 . H201 . 0.857 no
O21 . H212 . 0.855 no
O21 . H211 . 0.825 no
N22 . C57 . 1.470(3) yes
N22 . C64 . 1.468(3) yes
N22 . C70 . 1.473(3) yes
C23 . C26 . 1.430(3) yes
C23 . C65 . 1.369(3) yes
N24 . C34 . 1.467(3) yes
N24 . C37 . 1.473(3) yes
N24 . C59 . 1.470(3) yes
N25 . C58 . 1.463(3) yes
N25 . C61 . 1.466(3) yes
N25 . C71 . 1.471(3) yes
C26 . C68 . 1.365(3) yes
C27 . C42 . 1.375(3) yes
C27 . C78 . 1.390(3) yes
C27 . H271 . 0.886 no
C28 . C38 . 1.416(3) yes
C28 . H281 . 0.947 no
C29 . C39 . 1.511(3) yes
C29 . H291 . 0.974 no
C29 . H292 . 0.970 no
C30 . C63 . 1.421(3) yes
C30 . C79 . 1.368(3) yes
C30 . H301 . 0.944 no
C31 . C38 . 1.430(3) yes
C31 . N50 . 1.148(3) yes
N32 . C49 . 1.379(3) yes
N32 . C72 . 1.313(3) yes
C33 . C62 . 1.401(3) yes
C33 . C63 . 1.434(3) yes
C34 . C39 . 1.520(3) yes
C34 . H342 . 0.971 no
C34 . H341 . 0.974 no
C35 . C36 . 1.435(3) yes
C35 . C38 . 1.405(3) yes
C36 . C68 . 1.425(3) yes
C37 . C44 . 1.516(3) yes
C37 . H371 . 0.967 no
C37 . H372 . 0.969 no
C39 . H391 . 0.961 no
C39 . H392 . 0.964 no
C40 . C42 . 1.404(3) yes
C40 . C76 . 1.388(3) yes
N41 . C44 . 1.466(3) yes
N41 . C74 . 1.466(3) yes
N41 . C82 . 1.469(3) yes
C43 . C49 . 1.411(3) yes
C43 . C54 . 1.370(3) yes
C43 . H431 . 0.919 no
C44 . H441 . 0.965 no
C44 . H442 . 0.972 no
N45 . C51 . 1.146(3) yes
C46 . C47 . 1.390(3) yes
C46 . C81 . 1.376(3) yes
C46 . H461 . 0.897 no
C47 . C67 . 1.395(3) yes
C48 . C67 . 1.392(3) yes
C48 . C77 . 1.388(3) yes
C48 . H481 . 0.948 no
C49 . C63 . 1.411(3) yes
C51 . C62 . 1.433(3) yes
C52 . C53 . 1.512(3) yes
C52 . H521 . 0.985 no
C52 . H522 . 0.980 no
C53 . C64 . 1.522(3) yes
C53 . H532 . 0.958 no
C53 . H531 . 0.960 no
C54 . C79 . 1.427(3) yes
C55 . C76 . 1.394(3) yes
C55 . C78 . 1.398(3) yes
C56 . H561 . 0.975 no
C56 . H563 . 0.967 no
C56 . H562 . 0.963 no
C57 . C58 . 1.519(3) yes
C57 . H571 . 0.974 no
C57 . H572 . 0.972 no
C58 . H581 . 0.955 no
C58 . H582 . 0.973 no
C59 . C82 . 1.516(3) yes
C59 . H592 . 0.958 no
C59 . H591 . 0.962 no
C61 . H611 . 0.967 no
C61 . H613 . 0.963 no
C61 . H612 . 0.971 no
C62 . C72 . 1.413(3) yes
C64 . H642 . 0.972 no
C64 . H641 . 0.965 no
C65 . H651 . 0.918 no
C66 . H662 . 0.963 no
C66 . H663 . 0.956 no
C66 . H661 . 0.949 no
C68 . H681 . 0.939 no
C69 . H691 . 0.963 no
C69 . H693 . 0.959 no
C69 . H692 . 0.953 no
C70 . C71 . 1.514(3) yes
C70 . H702 . 0.972 no
C70 . H701 . 0.961 no
C71 . H711 . 0.959 no
C71 . H712 . 0.954 no
C72 . H721 . 0.950 no
C73 . H733 . 0.965 no
C73 . H732 . 0.966 no
C73 . H731 . 0.953 no
C74 . H743 . 0.974 no
C74 . H742 . 0.974 no
C74 . H741 . 0.963 no
C75 . H752 . 0.973 no
C75 . H751 . 0.966 no
C75 . H753 . 0.960 no
C76 . H761 . 0.945 no
C77 . C81 . 1.399(3) yes
C80 . H802 . 0.974 no
C80 . H801 . 0.964 no
C80 . H803 . 0.958 no
C82 . H822 . 0.957 no
C82 . H821 . 0.964 no
C85 . H853 . 0.960 no
C85 . H852 . 0.985 no
C85 . H851 . 0.945 no
C86 . H861 . 0.974 no
C86 . H862 . 0.977 no
C86 . H863 . 0.960 no
O1 . H11 . 0.914 no
O1 . H12 . 0.893 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
O60 . S5 . C80 . 105.52(13) yes
O60 . S5 . C86 . 105.30(11) yes
C80 . S5 . C86 . 97.47(13) yes
C73 . S6 . C85 . 96.93(17) yes
C73 . S6 . O87 . 105.38(14) yes
C85 . S6 . O87 . 108.88(15) yes
C26 . O7 . C66 . 116.59(16) yes
C69 . O8 . C79 . 116.34(16) yes
N11 . C9 . C36 . 123.87(18) yes
N11 . C9 . C65 . 116.57(18) yes
C36 . C9 . C65 . 119.52(18) yes
C23 . O10 . C29 . 117.34(16) yes
C9 . N11 . C28 . 116.10(18) yes
C56 . O12 . C77 . 117.05(16) yes
H132 . O13 . H131 . 116.5 no
C40 . O14 . C75 . 117.10(16) yes
H151 . O15 . H152 . 124.2 no
H161 . O16 . H162 . 110.2 no
C35 . N17 . C55 . 126.83(17) yes
C35 . N17 . H171 . 116.9 no
C55 . N17 . H171 . 115.8 no
C52 . O18 . C54 . 117.13(16) yes
H191 . O19 . H192 . 112.2 no
C33 . N20 . C67 . 126.14(17) yes
C33 . N20 . H201 . 116.5 no
C67 . N20 . H201 . 116.0 no
H212 . O21 . H211 . 117.6 no
C57 . N22 . C64 . 110.23(16) yes
C57 . N22 . C70 . 108.02(16) yes
C64 . N22 . C70 . 111.45(17) yes
O10 . C23 . C26 . 114.56(18) yes
O10 . C23 . C65 . 125.55(19) yes
C26 . C23 . C65 . 119.89(19) yes
C34 . N24 . C37 . 110.09(15) yes
C34 . N24 . C59 . 110.93(16) yes
C37 . N24 . C59 . 108.07(16) yes
C58 . N25 . C61 . 109.73(19) yes
C58 . N25 . C71 . 108.88(17) yes
C61 . N25 . C71 . 110.14(17) yes
C23 . C26 . O7 . 114.45(17) yes
C23 . C26 . C68 . 120.21(18) yes
O7 . C26 . C68 . 125.31(18) yes
C42 . C27 . C78 . 119.6(2) yes
C42 . C27 . H271 . 120.6 no
C78 . C27 . H271 . 119.8 no
N11 . C28 . C38 . 125.33(19) yes
N11 . C28 . H281 . 116.3 no
C38 . C28 . H281 . 118.4 no
O10 . C29 . C39 . 106.21(16) yes
O10 . C29 . H291 . 107.6 no
C39 . C29 . H291 . 111.2 no
O10 . C29 . H292 . 111.8 no
C39 . C29 . H292 . 112.3 no
H291 . C29 . H292 . 107.6 no
C63 . C30 . C79 . 120.72(18) yes
C63 . C30 . H301 . 119.9 no
C79 . C30 . H301 . 119.3 no
C38 . C31 . N50 . 177.1(2) yes
C49 . N32 . C72 . 116.56(18) yes
N20 . C33 . C62 . 123.39(18) yes
N20 . C33 . C63 . 120.30(18) yes
C62 . C33 . C63 . 116.31(18) yes
N24 . C34 . C39 . 112.26(16) yes
N24 . C34 . H342 . 109.7 no
C39 . C34 . H342 . 109.4 no
N24 . C34 . H341 . 108.2 no
C39 . C34 . H341 . 110.3 no
H342 . C34 . H341 . 106.8 no
N17 . C35 . C36 . 120.08(18) yes
N17 . C35 . C38 . 123.60(18) yes
C36 . C35 . C38 . 116.31(18) yes
C35 . C36 . C9 . 118.67(18) yes
C35 . C36 . C68 . 122.28(18) yes
C9 . C36 . C68 . 118.94(18) yes
N24 . C37 . C44 . 109.81(17) yes
N24 . C37 . H371 . 107.9 no
C44 . C37 . H371 . 109.6 no
N24 . C37 . H372 . 110.5 no
C44 . C37 . H372 . 111.2 no
H371 . C37 . H372 . 107.7 no
C31 . C38 . C28 . 117.68(19) yes
C31 . C38 . C35 . 122.72(19) yes
C28 . C38 . C35 . 119.58(18) yes
C34 . C39 . C29 . 111.62(16) yes
C34 . C39 . H391 . 111.3 no
C29 . C39 . H391 . 108.4 no
C34 . C39 . H392 . 107.4 no
C29 . C39 . H392 . 109.4 no
H391 . C39 . H392 . 108.7 no
O14 . C40 . C42 . 116.20(18) yes
O14 . C40 . C76 . 125.1(2) yes
C42 . C40 . C76 . 118.74(19) yes
C44 . N41 . C74 . 110.15(19) yes
C44 . N41 . C82 . 108.49(17) yes
C74 . N41 . C82 . 109.81(17) yes
Cl3 . C42 . C40 . 118.75(16) yes
Cl3 . C42 . C27 . 120.20(17) yes
C40 . C42 . C27 . 121.05(19) yes
C49 . C43 . C54 . 120.79(19) yes
C49 . C43 . H431 . 119.1 no
C54 . C43 . H431 . 120.1 no
C37 . C44 . N41 . 110.67(18) yes
C37 . C44 . H441 . 108.3 no
N41 . C44 . H441 . 107.3 no
C37 . C44 . H442 . 109.6 no
N41 . C44 . H442 . 109.6 no
H441 . C44 . H442 . 111.3 no
C47 . C46 . C81 . 119.5(2) yes
C47 . C46 . H461 . 120.2 no
C81 . C46 . H461 . 120.4 no
Cl4 . C47 . C46 . 118.08(17) yes
Cl4 . C47 . C67 . 120.95(16) yes
C46 . C47 . C67 . 120.94(19) yes
C67 . C48 . C77 . 121.1(2) yes
C67 . C48 . H481 . 120.9 no
C77 . C48 . H481 . 118.0 no
C43 . C49 . N32 . 116.59(18) yes
C43 . C49 . C63 . 119.79(18) yes
N32 . C49 . C63 . 123.56(18) yes
N45 . C51 . C62 . 176.8(2) yes
O18 . C52 . C53 . 106.20(16) yes
O18 . C52 . H521 . 111.0 no
C53 . C52 . H521 . 111.7 no
O18 . C52 . H522 . 108.1 no
C53 . C52 . H522 . 111.0 no
H521 . C52 . H522 . 108.8 no
C52 . C53 . C64 . 111.25(17) yes
C52 . C53 . H532 . 110.2 no
C64 . C53 . H532 . 107.7 no
C52 . C53 . H531 . 108.9 no
C64 . C53 . H531 . 110.9 no
H532 . C53 . H531 . 107.8 no
C43 . C54 . O18 . 125.56(19) yes
C43 . C54 . C79 . 119.65(18) yes
O18 . C54 . C79 . 114.78(18) yes
N17 . C55 . C76 . 118.52(19) yes
N17 . C55 . C78 . 122.29(18) yes
C76 . C55 . C78 . 118.92(18) yes
O12 . C56 . H561 . 108.4 no
O12 . C56 . H563 . 107.9 no
H561 . C56 . H563 . 109.7 no
O12 . C56 . H562 . 108.8 no
H561 . C56 . H562 . 110.3 no
H563 . C56 . H562 . 111.7 no
N22 . C57 . C58 . 109.51(17) yes
N22 . C57 . H571 . 110.4 no
C58 . C57 . H571 . 109.8 no
N22 . C57 . H572 . 108.8 no
C58 . C57 . H572 . 110.1 no
H571 . C57 . H572 . 108.2 no
C57 . C58 . N25 . 110.88(19) yes
C57 . C58 . H581 . 110.3 no
N25 . C58 . H581 . 110.4 no
C57 . C58 . H582 . 107.5 no
N25 . C58 . H582 . 108.4 no
H581 . C58 . H582 . 109.4 no
N24 . C59 . C82 . 110.67(18) yes
N24 . C59 . H592 . 107.3 no
C82 . C59 . H592 . 110.0 no
N24 . C59 . H591 . 110.0 no
C82 . C59 . H591 . 107.9 no
H592 . C59 . H591 . 110.9 no
N25 . C61 . H611 . 110.2 no
N25 . C61 . H613 . 111.0 no
H611 . C61 . H613 . 108.0 no
N25 . C61 . H612 . 107.9 no
H611 . C61 . H612 . 110.1 no
H613 . C61 . H612 . 109.7 no
C51 . C62 . C33 . 123.01(19) yes
C51 . C62 . C72 . 116.94(18) yes
C33 . C62 . C72 . 120.05(18) yes
C33 . C63 . C30 . 122.52(18) yes
C33 . C63 . C49 . 118.67(18) yes
C30 . C63 . C49 . 118.67(18) yes
C53 . C64 . N22 . 111.47(16) yes
C53 . C64 . H642 . 109.8 no
N22 . C64 . H642 . 109.1 no
C53 . C64 . H641 . 109.9 no
N22 . C64 . H641 . 109.6 no
H642 . C64 . H641 . 106.8 no
C9 . C65 . C23 . 120.70(19) yes
C9 . C65 . H651 . 119.3 no
C23 . C65 . H651 . 120.0 no
O7 . C66 . H662 . 108.4 no
O7 . C66 . H663 . 110.9 no
H662 . C66 . H663 . 109.4 no
O7 . C66 . H661 . 111.0 no
H662 . C66 . H661 . 109.7 no
H663 . C66 . H661 . 107.4 no
N20 . C67 . C47 . 122.46(18) yes
N20 . C67 . C48 . 118.67(19) yes
C47 . C67 . C48 . 118.66(19) yes
C36 . C68 . C26 . 120.68(18) yes
C36 . C68 . H681 . 120.0 no
C26 . C68 . H681 . 119.3 no
O8 . C69 . H691 . 108.1 no
O8 . C69 . H693 . 110.3 no
H691 . C69 . H693 . 109.3 no
O8 . C69 . H692 . 110.9 no
H691 . C69 . H692 . 110.1 no
H693 . C69 . H692 . 108.1 no
N22 . C70 . C71 . 110.29(18) yes
N22 . C70 . H702 . 110.0 no
C71 . C70 . H702 . 107.8 no
N22 . C70 . H701 . 108.0 no
C71 . C70 . H701 . 111.0 no
H702 . C70 . H701 . 109.8 no
C70 . C71 . N25 . 111.21(17) yes
C70 . C71 . H711 . 110.8 no
N25 . C71 . H711 . 108.5 no
C70 . C71 . H712 . 110.2 no
N25 . C71 . H712 . 109.4 no
H711 . C71 . H712 . 106.7 no
C62 . C72 . N32 . 124.66(19) yes
C62 . C72 . H721 . 118.8 no
N32 . C72 . H721 . 116.5 no
S6 . C73 . H733 . 111.0 no
S6 . C73 . H732 . 106.2 no
H733 . C73 . H732 . 110.7 no
S6 . C73 . H731 . 107.9 no
H733 . C73 . H731 . 109.1 no
H732 . C73 . H731 . 111.9 no
N41 . C74 . H743 . 108.3 no
N41 . C74 . H742 . 108.5 no
H743 . C74 . H742 . 110.5 no
N41 . C74 . H741 . 111.1 no
H743 . C74 . H741 . 107.9 no
H742 . C74 . H741 . 110.5 no
O14 . C75 . H752 . 107.7 no
O14 . C75 . H751 . 109.0 no
H752 . C75 . H751 . 110.3 no
O14 . C75 . H753 . 109.6 no
H752 . C75 . H753 . 109.7 no
H751 . C75 . H753 . 110.4 no
C55 . C76 . C40 . 121.0(2) yes
C55 . C76 . H761 . 120.9 no
C40 . C76 . H761 . 118.1 no
C48 . C77 . O12 . 124.9(2) yes
C48 . C77 . C81 . 118.90(19) yes
O12 . C77 . C81 . 116.24(18) yes
Cl1 . C78 . C55 . 120.75(16) yes
Cl1 . C78 . C27 . 118.57(17) yes
C55 . C78 . C27 . 120.65(19) yes
C54 . C79 . C30 . 120.26(18) yes
C54 . C79 . O8 . 114.40(17) yes
C30 . C79 . O8 . 125.32(18) yes
S5 . C80 . H802 . 106.5 no
S5 . C80 . H801 . 111.7 no
H802 . C80 . H801 . 113.8 no
S5 . C80 . H803 . 105.3 no
H802 . C80 . H803 . 108.4 no
H801 . C80 . H803 . 110.7 no
Cl2 . C81 . C77 . 119.26(16) yes
Cl2 . C81 . C46 . 119.81(17) yes
C77 . C81 . C46 . 120.92(19) yes
C59 . C82 . N41 . 111.40(17) yes
C59 . C82 . H822 . 107.8 no
N41 . C82 . H822 . 108.7 no
C59 . C82 . H821 . 110.9 no
N41 . C82 . H821 . 110.0 no
H822 . C82 . H821 . 108.0 no
S6 . C85 . H853 . 108.9 no
S6 . C85 . H852 . 105.3 no
H853 . C85 . H852 . 111.6 no
S6 . C85 . H851 . 107.4 no
H853 . C85 . H851 . 111.1 no
H852 . C85 . H851 . 112.2 no
S5 . C86 . H861 . 109.5 no
S5 . C86 . H862 . 107.3 no
H861 . C86 . H862 . 109.4 no
S5 . C86 . H863 . 108.2 no
H861 . C86 . H863 . 109.2 no
H862 . C86 . H863 . 113.1 no
H11 . O1 . H12 . 97.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C30 . H301 . O13 2_666 164.94(6) 0.944 2.368 3.288(3) yes
C53 . H531 . O87 2_666 157.67(7) 0.960 2.555 3.463(3) yes
C68 . H681 . O15 . 164.59(6) 0.939 2.385 3.300(3) yes
N17 . H171 . O15 . 161.93(7) 0.860 1.988 2.818(3) yes
N20 . H201 . O13 2_666 162.12(7) 0.857 2.003 2.831(3) yes
O19 . H191 . O60 . 162.30(8) 0.881 1.951 2.803(3) yes
O16 . H161 . N11 1_645 155.76(6) 0.851 2.356 3.151(3) yes
O21 . H212 . N32 1_565 171.34(7) 0.855 2.098 2.946(3) yes
O13 . H132 . O60 . 149.17(6) 0.832 2.068 2.814(3) yes
C86 . H863 . N50 . 148.88(8) 0.960 2.569 3.427(3) yes
O15 . H151 . O1 2_675 171.32(7) 0.856 1.898 2.747(3) yes
O15 . H152 . N41 1_545 158.77(7) 0.827 2.041 2.828(3) yes
O21 . H211 . N22 2_766 160.08(6) 0.825 2.169 2.958(3) yes
O13 . H131 . N25 2_656 168.35(7) 0.816 2.018 2.822(3) yes
O19 . H192 . O21 1_545 164.12(7) 0.845 2.024 2.846(3) yes
O16 . H162 . N24 2_675 155.40(7) 0.829 2.156 2.930(3) yes
C73 . H731 . N45 . 157.88(8) 0.953 2.484 3.386(3) yes
O1 . H11 . O19 1_565 142.20(8) 0.914 1.999 2.778(3) yes
O1 . H12 . O87 . 170.99(9) 0.893 1.861 2.746(3) yes


# start Validation Reply Form
_vrf_PLAT112_1                   
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        A         95 %Fit  
RESPONSE: Checked. The two molecules in the asymmetric unit are 'almost' related by translation. However, the overlay is not perfect and for some atoms the divergence is significant.
;
# end Validation Reply Form  
####################################################################### 
# 
# 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 1495582'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_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                   12.3214(2)
_cell_length_b                   12.7934(2)
_cell_length_c                   20.7918(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.0506(12)
_cell_angle_gamma                90
_cell_volume                     3205.24(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C44 H40 Cl4 N4 O4 
# Dc =      1.72 Fooo =   1352.00 Mu =     38.50 M =    830.64
# Found Formula = C26 H41 Cl2 N5 O9 
# Dc =      1.32 FOOO =   1352.00 Mu =     23.02 M =    638.54

_chemical_formula_sum            'C26 H41 Cl2 N5 O9'
_chemical_formula_moiety         'C26 H41 Cl2 N5 O9'
_chemical_compound_source        ?
_chemical_formula_weight         638.54


_cell_measurement_reflns_used    13652
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.113
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_max          0.358

_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    2.302

# Sheldrick geometric approximatio 0.62 0.77 
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.77
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_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      120
_diffrn_ambient_pressure         100
_diffrn_reflns_number            24422
_reflns_number_total             5649
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 15112 
# Number of reflections with Friedels Law is 5649 
# Theoretical number of reflections is about 5719 


_diffrn_reflns_theta_min         3.854
_diffrn_reflns_theta_max         67.034
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        67.034
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.28
_refine_diff_density_max         0.26


# 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         5649
_refine_ls_number_restraints     0
_refine_ls_number_parameters     379
_oxford_refine_ls_R_factor_ref   0.0349
_refine_ls_wR_factor_ref         0.0797
_refine_ls_goodness_of_fit_ref   0.9744
_refine_ls_shift/su_max          0.0008491
_refine_ls_shift/su_mean         0.0000730


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5649
_refine_ls_R_factor_all          0.0349
_refine_ls_wR_factor_all         0.0797

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5096
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_gt          0.0772

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 1.48P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Cl1 Cl 0.62841(3) 0.53667(3) 0.596359(17) 0.0265 1.0000 Uani . . . . . .
C2 C 0.60934(12) 0.42552(11) 0.54725(7) 0.0214 1.0000 Uani . . . . . .
C3 C 0.66296(11) 0.41460(11) 0.49497(7) 0.0196 1.0000 Uani . . . . . .
N4 N 0.73729(10) 0.49192(9) 0.48089(6) 0.0203 1.0000 Uani . . . . . .
C5 C 0.83514(11) 0.51772(11) 0.52108(7) 0.0182 1.0000 Uani . . . . . .
C6 C 0.89258(11) 0.61054(11) 0.50769(7) 0.0173 1.0000 Uani . . . . . .
C7 C 0.99521(11) 0.63572(11) 0.54913(7) 0.0179 1.0000 Uani . . . . . .
N8 N 1.04440(10) 0.57646(9) 0.60273(6) 0.0199 1.0000 Uani . . . . . .
C9 C 0.99023(12) 0.49263(11) 0.61423(7) 0.0204 1.0000 Uani . . . . . .
C10 C 0.88732(12) 0.45919(11) 0.57621(7) 0.0190 1.0000 Uani . . . . . .
C11 C 0.84670(12) 0.36200(11) 0.59621(7) 0.0209 1.0000 Uani . . . . . .
N12 N 0.82309(11) 0.28380(10) 0.61664(6) 0.0274 1.0000 Uani . . . . . .
C13 C 1.05240(11) 0.72711(11) 0.53705(7) 0.0184 1.0000 Uani . . . . . .
C14 C 1.00881(11) 0.79129(11) 0.48537(7) 0.0183 1.0000 Uani . . . . . .
O15 O 1.05566(8) 0.88060(8) 0.46891(5) 0.0202 1.0000 Uani . . . . . .
C16 C 1.16137(12) 0.91017(11) 0.50904(7) 0.0213 1.0000 Uani . . . . . .
C17 C 1.19398(12) 1.01238(11) 0.48185(7) 0.0228 1.0000 Uani . . . . . .
C18 C 1.23298(13) 1.00198(11) 0.41675(7) 0.0240 1.0000 Uani . . . . . .
N19 N 1.17915(10) 1.07956(9) 0.36803(6) 0.0205 1.0000 Uani . . . . . .
C20 C 1.20913(13) 1.06262(12) 0.30396(7) 0.0254 1.0000 Uani . . . . . .
C21 C 1.14535(13) 1.13757(12) 0.25315(7) 0.0277 1.0000 Uani . . . . . .
N22 N 1.16769(11) 1.24680(10) 0.27391(6) 0.0250 1.0000 Uani . . . . . .
C23 C 1.14172(13) 1.26234(12) 0.33896(7) 0.0250 1.0000 Uani . . . . . .
C24 C 1.20797(13) 1.18779(11) 0.38866(7) 0.0229 1.0000 Uani . . . . . .
C25 C 1.10230(16) 1.31755(15) 0.22553(9) 0.0381 1.0000 Uani . . . . . .
C26 C 0.90469(12) 0.76671(11) 0.44401(7) 0.0182 1.0000 Uani . . . . . .
C27 C 0.84785(11) 0.67886(11) 0.45494(7) 0.0183 1.0000 Uani . . . . . .
O28 O 0.86881(8) 0.83889(8) 0.39614(5) 0.0225 1.0000 Uani . . . . . .
C29 C 0.77025(13) 0.81618(13) 0.34845(8) 0.0298 1.0000 Uani . . . . . .
C30 C 0.64152(12) 0.32674(11) 0.45453(7) 0.0208 1.0000 Uani . . . . . .
C31 C 0.57297(12) 0.24718(12) 0.46854(7) 0.0230 1.0000 Uani . . . . . .
O32 O 0.55039(10) 0.15717(8) 0.43390(5) 0.0315 1.0000 Uani . . . . . .
C33 C 0.58325(15) 0.14955(13) 0.37190(8) 0.0320 1.0000 Uani . . . . . .
C34 C 0.52617(12) 0.25814(12) 0.52389(7) 0.0252 1.0000 Uani . . . . . .
C35 C 0.54137(12) 0.34679(12) 0.56214(7) 0.0238 1.0000 Uani . . . . . .
Cl36 Cl 0.44718(4) 0.15609(3) 0.54458(2) 0.0397 1.0000 Uani . . . . . .
O37 O 0.96230(9) 1.01306(8) 0.34592(5) 0.0257 1.0000 Uani . . . . . .
O38 O 0.94059(9) 0.90484(8) 0.22782(5) 0.0283 1.0000 Uani . . . . . .
O39 O 0.64442(9) 0.56829(9) 0.35122(5) 0.0284 1.0000 Uani . . . . . .
O40 O 1.23085(9) 0.68284(9) 0.67964(5) 0.0309 1.0000 Uani . . . . . .
O41 O 0.71109(11) 0.62219(10) 0.23379(6) 0.0435 1.0000 Uani . . . . . .
O42 O 1.12026(10) 0.78192(11) 0.24497(6) 0.0412 1.0000 Uani . . . . . .
H91 H 1.0247 0.4508 0.6518 0.0238 1.0000 Uiso R . . . . .
H131 H 1.1220 0.7432 0.5659 0.0214 1.0000 Uiso R . . . . .
H161 H 1.1522 0.9191 0.5546 0.0253 1.0000 Uiso R . . . . .
H162 H 1.2168 0.8539 0.5064 0.0261 1.0000 Uiso R . . . . .
H171 H 1.2529 1.0438 0.5150 0.0283 1.0000 Uiso R . . . . .
H172 H 1.1301 1.0583 0.4750 0.0279 1.0000 Uiso R . . . . .
H181 H 1.3137 1.0096 0.4241 0.0282 1.0000 Uiso R . . . . .
H182 H 1.2117 0.9321 0.3970 0.0278 1.0000 Uiso R . . . . .
H201 H 1.2904 1.0757 0.3081 0.0306 1.0000 Uiso R . . . . .
H202 H 1.1895 0.9902 0.2893 0.0310 1.0000 Uiso R . . . . .
H211 H 1.1692 1.1277 0.2109 0.0351 1.0000 Uiso R . . . . .
H212 H 1.0653 1.1215 0.2472 0.0354 1.0000 Uiso R . . . . .
H231 H 1.1625 1.3340 0.3536 0.0311 1.0000 Uiso R . . . . .
H232 H 1.0613 1.2508 0.3368 0.0308 1.0000 Uiso R . . . . .
H241 H 1.2888 1.1994 0.3924 0.0276 1.0000 Uiso R . . . . .
H242 H 1.1880 1.1998 0.4317 0.0282 1.0000 Uiso R . . . . .
H253 H 1.1149 1.3897 0.2406 0.0585 1.0000 Uiso R . . . . .
H252 H 1.1273 1.3089 0.1832 0.0581 1.0000 Uiso R . . . . .
H251 H 1.0233 1.3019 0.2200 0.0584 1.0000 Uiso R . . . . .
H271 H 0.7776 0.6630 0.4273 0.0219 1.0000 Uiso R . . . . .
H293 H 0.7581 0.8751 0.3191 0.0463 1.0000 Uiso R . . . . .
H292 H 0.7080 0.8078 0.3708 0.0470 1.0000 Uiso R . . . . .
H291 H 0.7842 0.7523 0.3256 0.0470 1.0000 Uiso R . . . . .
H301 H 0.6752 0.3202 0.4165 0.0259 1.0000 Uiso R . . . . .
H331 H 0.5601 0.0806 0.3551 0.0489 1.0000 Uiso R . . . . .
H332 H 0.6636 0.1568 0.3779 0.0480 1.0000 Uiso R . . . . .
H333 H 0.5439 0.2035 0.3428 0.0488 1.0000 Uiso R . . . . .
H351 H 0.5030 0.3551 0.5980 0.0292 1.0000 Uiso R . . . . .
H371 H 1.0270 1.0370 0.3535 0.0395 1.0000 Uiso R . . . . .
H372 H 0.9568 0.9675 0.3745 0.0390 1.0000 Uiso R . . . . .
H41 H 0.7205 0.5212 0.4407 0.0262 1.0000 Uiso R . . . . .
H382 H 0.9471 0.9349 0.2643 0.0441 1.0000 Uiso R . . . . .
H391 H 0.6028 0.5187 0.3339 0.0445 1.0000 Uiso R . . . . .
H401 H 1.2917 0.6533 0.6932 0.0464 1.0000 Uiso R . . . . .
H381 H 0.9961 0.8672 0.2280 0.0429 1.0000 Uiso R . . . . .
H392 H 0.6729 0.5925 0.3221 0.0452 1.0000 Uiso R . . . . .
H402 H 1.1798 0.6415 0.6642 0.0458 1.0000 Uiso R . . . . .
H422 H 1.1826 0.7759 0.2309 0.0624 1.0000 Uiso R . . . . .
H421 H 1.1283 0.7624 0.2842 0.0621 1.0000 Uiso R . . . . .
H411 H 0.6581 0.5914 0.2075 0.0646 1.0000 Uiso R . . . . .
H412 H 0.7097 0.6843 0.2196 0.0639 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.52(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
Cl1 . C2 . 1.7377(15) yes
C2 . C3 . 1.392(2) yes
C2 . C35 . 1.386(2) yes
C3 . N4 . 1.4194(18) yes
C3 . C30 . 1.396(2) yes
N4 . C5 . 1.3565(19) yes
N4 . H41 . 0.899 no
C5 . C6 . 1.4390(19) yes
C5 . C10 . 1.407(2) yes
C6 . C7 . 1.411(2) yes
C6 . C27 . 1.4205(19) yes
C7 . N8 . 1.3792(18) yes
C7 . C13 . 1.414(2) yes
N8 . C9 . 1.3113(19) yes
C9 . C10 . 1.413(2) yes
C9 . H91 . 0.968 no
C10 . C11 . 1.434(2) yes
C11 . N12 . 1.1479(19) yes
C13 . C14 . 1.370(2) yes
C13 . H131 . 0.961 no
C14 . O15 . 1.3559(17) yes
C14 . C26 . 1.423(2) yes
O15 . C16 . 1.4428(16) yes
C16 . C17 . 1.512(2) yes
C16 . H161 . 0.984 no
C16 . H162 . 1.001 no
C17 . C18 . 1.534(2) yes
C17 . H171 . 0.977 no
C17 . H172 . 0.968 no
C18 . N19 . 1.4733(19) yes
C18 . H181 . 0.978 no
C18 . H182 . 0.996 no
N19 . C20 . 1.4709(18) yes
N19 . C24 . 1.4709(18) yes
C20 . C21 . 1.519(2) yes
C20 . H201 . 1.001 no
C20 . H202 . 0.989 no
C21 . N22 . 1.471(2) yes
C21 . H211 . 0.990 no
C21 . H212 . 0.990 no
N22 . C23 . 1.4669(19) yes
N22 . C25 . 1.463(2) yes
C23 . C24 . 1.514(2) yes
C23 . H231 . 0.984 no
C23 . H232 . 0.994 no
C24 . H241 . 0.994 no
C24 . H242 . 0.987 no
C25 . H253 . 0.976 no
C25 . H252 . 0.997 no
C25 . H251 . 0.977 no
C26 . C27 . 1.368(2) yes
C26 . O28 . 1.3620(17) yes
C27 . H271 . 0.956 no
O28 . C29 . 1.4282(18) yes
C29 . H293 . 0.962 no
C29 . H292 . 0.982 no
C29 . H291 . 0.979 no
C30 . C31 . 1.392(2) yes
C30 . H301 . 0.971 no
C31 . O32 . 1.3559(18) yes
C31 . C34 . 1.398(2) yes
O32 . C33 . 1.433(2) yes
C33 . H331 . 0.970 no
C33 . H332 . 0.976 no
C33 . H333 . 0.977 no
C34 . C35 . 1.375(2) yes
C34 . Cl36 . 1.7354(14) yes
C35 . H351 . 0.968 no
O37 . H371 . 0.838 no
O37 . H372 . 0.845 no
O38 . H382 . 0.839 no
O38 . H381 . 0.836 no
O39 . H391 . 0.848 no
O39 . H392 . 0.822 no
O40 . H401 . 0.834 no
O40 . H402 . 0.833 no
O41 . H411 . 0.855 no
O41 . H412 . 0.846 no
O42 . H422 . 0.881 no
O42 . H421 . 0.839 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
Cl1 . C2 . C3 . 120.86(11) yes
Cl1 . C2 . C35 . 118.51(11) yes
C3 . C2 . C35 . 120.61(13) yes
C2 . C3 . N4 . 121.53(13) yes
C2 . C3 . C30 . 119.36(13) yes
N4 . C3 . C30 . 119.10(12) yes
C3 . N4 . C5 . 124.84(12) yes
C3 . N4 . H41 . 116.6 no
C5 . N4 . H41 . 118.3 no
N4 . C5 . C6 . 119.43(12) yes
N4 . C5 . C10 . 124.64(13) yes
C6 . C5 . C10 . 115.92(13) yes
C5 . C6 . C7 . 118.99(12) yes
C5 . C6 . C27 . 122.00(13) yes
C7 . C6 . C27 . 119.00(12) yes
C6 . C7 . N8 . 123.69(12) yes
C6 . C7 . C13 . 119.77(12) yes
N8 . C7 . C13 . 116.53(12) yes
C7 . N8 . C9 . 116.25(12) yes
N8 . C9 . C10 . 125.24(13) yes
N8 . C9 . H91 . 116.4 no
C10 . C9 . H91 . 118.4 no
C9 . C10 . C5 . 119.90(13) yes
C9 . C10 . C11 . 115.28(12) yes
C5 . C10 . C11 . 124.74(13) yes
C10 . C11 . N12 . 173.62(15) yes
C7 . C13 . C14 . 120.44(13) yes
C7 . C13 . H131 . 118.6 no
C14 . C13 . H131 . 120.9 no
C13 . C14 . O15 . 125.83(13) yes
C13 . C14 . C26 . 119.88(12) yes
O15 . C14 . C26 . 114.29(12) yes
C14 . O15 . C16 . 117.09(11) yes
O15 . C16 . C17 . 106.79(11) yes
O15 . C16 . H161 . 108.4 no
C17 . C16 . H161 . 110.6 no
O15 . C16 . H162 . 108.9 no
C17 . C16 . H162 . 111.4 no
H161 . C16 . H162 . 110.6 no
C16 . C17 . C18 . 114.30(12) yes
C16 . C17 . H171 . 108.0 no
C18 . C17 . H171 . 109.6 no
C16 . C17 . H172 . 107.9 no
C18 . C17 . H172 . 108.6 no
H171 . C17 . H172 . 108.4 no
C17 . C18 . N19 . 111.67(12) yes
C17 . C18 . H181 . 110.4 no
N19 . C18 . H181 . 109.7 no
C17 . C18 . H182 . 109.7 no
N19 . C18 . H182 . 106.3 no
H181 . C18 . H182 . 109.0 no
C18 . N19 . C20 . 111.18(12) yes
C18 . N19 . C24 . 112.77(11) yes
C20 . N19 . C24 . 108.17(11) yes
N19 . C20 . C21 . 110.22(12) yes
N19 . C20 . H201 . 109.4 no
C21 . C20 . H201 . 108.5 no
N19 . C20 . H202 . 109.0 no
C21 . C20 . H202 . 108.6 no
H201 . C20 . H202 . 111.1 no
C20 . C21 . N22 . 110.95(12) yes
C20 . C21 . H211 . 109.3 no
N22 . C21 . H211 . 108.0 no
C20 . C21 . H212 . 108.2 no
N22 . C21 . H212 . 110.7 no
H211 . C21 . H212 . 109.6 no
C21 . N22 . C23 . 109.62(11) yes
C21 . N22 . C25 . 110.08(13) yes
C23 . N22 . C25 . 110.80(13) yes
N22 . C23 . C24 . 110.71(12) yes
N22 . C23 . H231 . 108.6 no
C24 . C23 . H231 . 107.9 no
N22 . C23 . H232 . 110.2 no
C24 . C23 . H232 . 109.2 no
H231 . C23 . H232 . 110.2 no
C23 . C24 . N19 . 109.34(12) yes
C23 . C24 . H241 . 110.3 no
N19 . C24 . H241 . 109.9 no
C23 . C24 . H242 . 108.6 no
N19 . C24 . H242 . 108.6 no
H241 . C24 . H242 . 109.9 no
N22 . C25 . H253 . 109.7 no
N22 . C25 . H252 . 108.1 no
H253 . C25 . H252 . 109.2 no
N22 . C25 . H251 . 110.3 no
H253 . C25 . H251 . 108.6 no
H252 . C25 . H251 . 110.9 no
C14 . C26 . C27 . 120.63(13) yes
C14 . C26 . O28 . 113.96(12) yes
C27 . C26 . O28 . 125.38(13) yes
C6 . C27 . C26 . 120.27(13) yes
C6 . C27 . H271 . 119.4 no
C26 . C27 . H271 . 120.3 no
C26 . O28 . C29 . 117.95(11) yes
O28 . C29 . H293 . 106.1 no
O28 . C29 . H292 . 109.2 no
H293 . C29 . H292 . 110.6 no
O28 . C29 . H291 . 107.3 no
H293 . C29 . H291 . 111.5 no
H292 . C29 . H291 . 111.9 no
C3 . C30 . C31 . 120.65(13) yes
C3 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 119.2 no
C30 . C31 . O32 . 125.18(13) yes
C30 . C31 . C34 . 118.15(13) yes
O32 . C31 . C34 . 116.64(13) yes
C31 . O32 . C33 . 118.07(12) yes
O32 . C33 . H331 . 105.6 no
O32 . C33 . H332 . 110.4 no
H331 . C33 . H332 . 110.4 no
O32 . C33 . H333 . 108.2 no
H331 . C33 . H333 . 110.4 no
H332 . C33 . H333 . 111.8 no
C31 . C34 . C35 . 121.94(13) yes
C31 . C34 . Cl36 . 118.54(12) yes
C35 . C34 . Cl36 . 119.52(12) yes
C2 . C35 . C34 . 119.07(13) yes
C2 . C35 . H351 . 120.5 no
C34 . C35 . H351 . 120.4 no
H371 . O37 . H372 . 109.5 no
H382 . O38 . H381 . 109.6 no
H391 . O39 . H392 . 106.4 no
H401 . O40 . H402 . 113.3 no
H411 . O41 . H412 . 104.7 no
H422 . O42 . H421 . 111.3 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
C13 . H131 . O40 . 137.15(4) 0.961 2.581 3.350(2) yes
C27 . H271 . O39 . 157.93(4) 0.956 2.362 3.268(2) yes
C29 . H291 . O41 . 146.90(5) 0.979 2.550 3.413(2) yes
C30 . H301 . O40 2_766 175.43(4) 0.971 2.510 3.479(2) yes
C35 . H351 . O39 2_666 152.58(4) 0.968 2.485 3.375(2) yes
O37 . H371 . N19 . 174.72(5) 0.838 1.914 2.750(2) yes
O37 . H372 . O15 . 143.72(3) 0.845 2.361 3.083(2) yes
O37 . H372 . O28 . 145.40(4) 0.845 2.071 2.808(2) yes
N4 . H41 . O39 . 164.82(4) 0.899 1.995 2.871(2) yes
O38 . H382 . O37 . 176.36(4) 0.839 1.945 2.783(2) yes
O39 . H391 . O38 3_645 154.31(4) 0.848 1.941 2.730(2) yes
O40 . H401 . O38 4_565 175.16(4) 0.834 1.971 2.804(2) yes
O38 . H381 . O42 . 169.48(5) 0.836 1.852 2.678(2) yes
O39 . H392 . O41 . 162.89(5) 0.822 2.024 2.819(2) yes
O40 . H402 . N8 . 161.25(5) 0.833 2.054 2.855(2) yes
O42 . H422 . N22 3_745 162.94(5) 0.881 1.904 2.759(2) yes
O42 . H421 . N12 2_766 170.45(5) 0.839 2.108 2.938(2) yes
O41 . H411 . O37 3_645 174.98(5) 0.855 1.937 2.790(2) yes
O41 . H412 . O40 4_464 168.58(5) 0.846 1.934 2.768(2) yes


####################################################################### 
# 
# 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 1495583'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_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                   10.2940(10)
_cell_length_b                   11.1936(10)
_cell_length_c                   14.8961(10)
_cell_angle_alpha                107.974(10)
_cell_angle_beta                 98.064(10)
_cell_angle_gamma                90.706(10)
_cell_volume                     1613.70(11)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C32 H45 Cl2 N5 O5 
# Dc =      1.34 Fooo =    692.00 Mu =     22.03 M =    650.65
# Found Formula = C30 H41 Cl2 N5 O7 
# Dc =      1.35 FOOO =    692.00 Mu =     22.55 M =    654.59

_chemical_formula_sum            'C30 H41 Cl2 N5 O7'
_chemical_formula_moiety         'C30 H41 Cl2 N5 O7'
_chemical_compound_source        ?
_chemical_formula_weight         654.59


_cell_measurement_reflns_used    15624
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.098
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_max          0.647

_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    2.255

# Sheldrick geometric approximatio 0.69 0.80 
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.80
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      120
_diffrn_ambient_pressure         100
_diffrn_reflns_number            25720
_reflns_number_total             5674
_diffrn_reflns_av_R_equivalents  0.084
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5674 
# Theoretical number of reflections is about 11517 


_diffrn_reflns_theta_min         3.155
_diffrn_reflns_theta_max         67.034
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        67.034
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -13
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.40
_refine_diff_density_max         0.32


# 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         5674
_refine_ls_number_restraints     0
_refine_ls_number_parameters     397
_oxford_refine_ls_R_factor_ref   0.0447
_refine_ls_wR_factor_ref         0.1126
_refine_ls_goodness_of_fit_ref   0.9439
_refine_ls_shift/su_max          0.0013123
_refine_ls_shift/su_mean         0.0000553


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5674
_refine_ls_R_factor_all          0.0447
_refine_ls_wR_factor_all         0.1126

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5202
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_gt          0.1102

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 0.73P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Cl1 Cl 0.30114(4) 1.16562(4) 0.11561(3) 0.0276 1.0000 Uani . . . . . .
C2 C 0.27027(17) 1.10915(15) 0.20717(12) 0.0215 1.0000 Uani . . . . . .
C3 C 0.16417(16) 1.02283(15) 0.19081(11) 0.0197 1.0000 Uani . . . . . .
O4 O 0.09199(12) 0.98760(11) 0.10227(8) 0.0244 1.0000 Uani . . . . . .
C5 C -0.01010(18) 0.89168(17) 0.08163(12) 0.0279 1.0000 Uani . . . . . .
C6 C 0.13831(16) 0.97862(15) 0.26462(11) 0.0194 1.0000 Uani . . . . . .
C7 C 0.21907(16) 1.01803(15) 0.35318(11) 0.0196 1.0000 Uani . . . . . .
N8 N 0.19490(14) 0.96105(13) 0.42269(9) 0.0212 1.0000 Uani . . . . . .
C9 C 0.18517(15) 1.02110(15) 0.51570(11) 0.0188 1.0000 Uani . . . . . .
C10 C 0.14947(16) 1.14569(15) 0.54986(12) 0.0207 1.0000 Uani . . . . . .
C11 C 0.11034(17) 1.22119(16) 0.48953(12) 0.0240 1.0000 Uani . . . . . .
N12 N 0.07681(17) 1.28734(15) 0.44621(12) 0.0339 1.0000 Uani . . . . . .
C13 C 0.14891(17) 1.20297(16) 0.64844(12) 0.0223 1.0000 Uani . . . . . .
N14 N 0.18170(14) 1.14883(13) 0.71462(10) 0.0224 1.0000 Uani . . . . . .
C15 C 0.21497(16) 1.02578(15) 0.68293(11) 0.0194 1.0000 Uani . . . . . .
C16 C 0.21285(15) 0.95671(15) 0.58546(11) 0.0183 1.0000 Uani . . . . . .
C17 C 0.24482(16) 0.82913(15) 0.56095(11) 0.0196 1.0000 Uani . . . . . .
C18 C 0.28030(16) 0.77354(15) 0.62989(12) 0.0203 1.0000 Uani . . . . . .
O19 O 0.31222(13) 0.65200(11) 0.61383(8) 0.0271 1.0000 Uani . . . . . .
C20 C 0.2854(2) 0.57150(17) 0.51713(13) 0.0380 1.0000 Uani . . . . . .
C21 C 0.28942(16) 0.84562(15) 0.72836(12) 0.0209 1.0000 Uani . . . . . .
C22 C 0.25643(16) 0.96786(15) 0.75334(11) 0.0210 1.0000 Uani . . . . . .
O23 O 0.33143(12) 0.78191(11) 0.79042(8) 0.0242 1.0000 Uani . . . . . .
C24 C 0.33634(18) 0.84748(16) 0.89037(11) 0.0234 1.0000 Uani . . . . . .
C25 C 0.37995(17) 0.75421(15) 0.94179(11) 0.0224 1.0000 Uani . . . . . .
C26 C 0.38118(18) 0.80993(15) 1.04887(11) 0.0226 1.0000 Uani . . . . . .
N27 N 0.43376(14) 0.72445(13) 1.10083(9) 0.0205 1.0000 Uani . . . . . .
C28 C 0.34409(17) 0.61417(15) 1.08198(12) 0.0237 1.0000 Uani . . . . . .
C29 C 0.40070(19) 0.52768(16) 1.13610(12) 0.0278 1.0000 Uani . . . . . .
N30 N 0.42468(15) 0.59338(14) 1.23933(10) 0.0261 1.0000 Uani . . . . . .
C31 C 0.4815(2) 0.5082(2) 1.29018(15) 0.0399 1.0000 Uani . . . . . .
C32 C 0.51415(19) 0.70314(18) 1.25762(12) 0.0289 1.0000 Uani . . . . . .
C33 C 0.45639(19) 0.79063(16) 1.20420(12) 0.0261 1.0000 Uani . . . . . .
C34 C 0.32571(16) 1.10215(16) 0.36670(11) 0.0220 1.0000 Uani . . . . . .
C35 C 0.35082(17) 1.14937(15) 0.29445(12) 0.0226 1.0000 Uani . . . . . .
Cl36 Cl 0.43437(4) 1.14843(5) 0.47324(3) 0.0330 1.0000 Uani . . . . . .
O37 O 0.71682(14) 0.71165(14) 1.07618(9) 0.0377 1.0000 Uani . . . . . .
O38 O 0.21114(13) 0.70173(11) 0.32718(9) 0.0312 1.0000 Uani . . . . . .
O39 O -0.00911(13) 0.53723(11) 0.26139(9) 0.0317 1.0000 Uani . . . . . .
C40 C -0.0526(2) 0.52219(19) 0.16310(14) 0.0373 1.0000 Uani . . . . . .
C41 C -0.0048(2) 0.4032(2) 0.10134(15) 0.0446 1.0000 Uani . . . . . .
O42 O -0.04887(16) 0.29723(13) 0.12467(11) 0.0426 1.0000 Uani . . . . . .
C43 C -0.0043(2) 0.31312(18) 0.22323(15) 0.0369 1.0000 Uani . . . . . .
C44 C -0.0535(2) 0.43042(17) 0.28534(13) 0.0309 1.0000 Uani . . . . . .
H51 H -0.0476 0.8752 0.0162 0.0408 1.0000 Uiso R . . . . .
H53 H -0.0765 0.9200 0.1226 0.0405 1.0000 Uiso R . . . . .
H52 H 0.0251 0.8148 0.0898 0.0415 1.0000 Uiso R . . . . .
H61 H 0.0648 0.9218 0.2561 0.0226 1.0000 Uiso R . . . . .
H131 H 0.1235 1.2894 0.6707 0.0270 1.0000 Uiso R . . . . .
H171 H 0.2433 0.7806 0.4957 0.0228 1.0000 Uiso R . . . . .
H203 H 0.3051 0.4865 0.5166 0.0571 1.0000 Uiso R . . . . .
H201 H 0.3425 0.5985 0.4795 0.0569 1.0000 Uiso R . . . . .
H202 H 0.1920 0.5717 0.4929 0.0570 1.0000 Uiso R . . . . .
H221 H 0.2590 1.0147 0.8173 0.0247 1.0000 Uiso R . . . . .
H241 H 0.3975 0.9204 0.9092 0.0271 1.0000 Uiso R . . . . .
H242 H 0.2489 0.8758 0.9031 0.0271 1.0000 Uiso R . . . . .
H251 H 0.4683 0.7312 0.9293 0.0278 1.0000 Uiso R . . . . .
H252 H 0.3203 0.6789 0.9162 0.0279 1.0000 Uiso R . . . . .
H261 H 0.4361 0.8892 1.0739 0.0281 1.0000 Uiso R . . . . .
H262 H 0.2905 0.8276 1.0602 0.0277 1.0000 Uiso R . . . . .
H282 H 0.2576 0.6402 1.1014 0.0295 1.0000 Uiso R . . . . .
H281 H 0.3342 0.5675 1.0137 0.0281 1.0000 Uiso R . . . . .
H292 H 0.4845 0.4983 1.1140 0.0339 1.0000 Uiso R . . . . .
H291 H 0.3375 0.4566 1.1246 0.0336 1.0000 Uiso R . . . . .
H312 H 0.5006 0.5570 1.3583 0.0620 1.0000 Uiso R . . . . .
H313 H 0.5618 0.4754 1.2670 0.0625 1.0000 Uiso R . . . . .
H311 H 0.4159 0.4398 1.2808 0.0628 1.0000 Uiso R . . . . .
H322 H 0.5245 0.7488 1.3257 0.0349 1.0000 Uiso R . . . . .
H321 H 0.5984 0.6739 1.2351 0.0355 1.0000 Uiso R . . . . .
H331 H 0.5153 0.8653 1.2171 0.0321 1.0000 Uiso R . . . . .
H332 H 0.3723 0.8171 1.2254 0.0321 1.0000 Uiso R . . . . .
H351 H 0.4228 1.2066 0.3047 0.0270 1.0000 Uiso R . . . . .
H402 H -0.0166 0.5969 0.1499 0.0446 1.0000 Uiso R . . . . .
H401 H -0.1489 0.5171 0.1512 0.0451 1.0000 Uiso R . . . . .
H411 H 0.0950 0.4080 0.1109 0.0556 1.0000 Uiso R . . . . .
H412 H -0.0375 0.3886 0.0336 0.0570 1.0000 Uiso R . . . . .
H431 H 0.0954 0.3230 0.2332 0.0460 1.0000 Uiso R . . . . .
H432 H -0.0347 0.2379 0.2372 0.0462 1.0000 Uiso R . . . . .
H441 H -0.0199 0.4458 0.3531 0.0372 1.0000 Uiso R . . . . .
H442 H -0.1522 0.4230 0.2764 0.0364 1.0000 Uiso R . . . . .
H382 H 0.1457 0.6487 0.3097 0.0473 1.0000 Uiso R . . . . .
H372 H 0.6357 0.6948 1.0766 0.0553 1.0000 Uiso R . . . . .
H81 H 0.1881 0.8794 0.4033 0.0261 1.0000 Uiso R . . . . .
H371 H 0.7497 0.7555 1.1304 0.0558 1.0000 Uiso R . . . . .
H381 H 0.2717 0.6707 0.2965 0.0481 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.6294(14)
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
Cl1 . C2 . 1.7346(16) yes
C2 . C3 . 1.393(2) yes
C2 . C35 . 1.381(2) yes
C3 . O4 . 1.3579(19) yes
C3 . C6 . 1.393(2) yes
O4 . C5 . 1.425(2) yes
C5 . H51 . 0.956 no
C5 . H53 . 0.971 no
C5 . H52 . 0.973 no
C6 . C7 . 1.396(2) yes
C6 . H61 . 0.951 no
C7 . N8 . 1.420(2) yes
C7 . C34 . 1.388(2) yes
N8 . C9 . 1.359(2) yes
N8 . H81 . 0.868 no
C9 . C10 . 1.402(2) yes
C9 . C16 . 1.437(2) yes
C10 . C11 . 1.435(2) yes
C10 . C13 . 1.410(2) yes
C11 . N12 . 1.150(2) yes
C13 . N14 . 1.317(2) yes
C13 . H131 . 0.973 no
N14 . C15 . 1.376(2) yes
C15 . C16 . 1.416(2) yes
C15 . C22 . 1.415(2) yes
C16 . C17 . 1.416(2) yes
C17 . C18 . 1.367(2) yes
C17 . H171 . 0.954 no
C18 . O19 . 1.359(2) yes
C18 . C21 . 1.428(2) yes
O19 . C20 . 1.430(2) yes
C20 . H203 . 0.974 no
C20 . H201 . 0.971 no
C20 . H202 . 0.979 no
C21 . C22 . 1.363(2) yes
C21 . O23 . 1.3610(19) yes
C22 . H221 . 0.931 no
O23 . C24 . 1.4358(19) yes
C24 . C25 . 1.512(2) yes
C24 . H241 . 0.969 no
C24 . H242 . 0.982 no
C25 . C26 . 1.521(2) yes
C25 . H251 . 0.975 no
C25 . H252 . 0.978 no
C26 . N27 . 1.470(2) yes
C26 . H261 . 0.985 no
C26 . H262 . 0.983 no
N27 . C28 . 1.463(2) yes
N27 . C33 . 1.471(2) yes
C28 . C29 . 1.514(2) yes
C28 . H282 . 0.994 no
C28 . H281 . 0.980 no
C29 . N30 . 1.469(2) yes
C29 . H292 . 0.990 no
C29 . H291 . 0.979 no
N30 . C31 . 1.470(2) yes
N30 . C32 . 1.458(2) yes
C31 . H312 . 0.983 no
C31 . H313 . 0.973 no
C31 . H311 . 0.977 no
C32 . C33 . 1.519(2) yes
C32 . H322 . 0.975 no
C32 . H321 . 0.996 no
C33 . H331 . 0.980 no
C33 . H332 . 0.980 no
C34 . C35 . 1.389(2) yes
C34 . Cl36 . 1.7373(16) yes
C35 . H351 . 0.937 no
O37 . H372 . 0.855 no
O37 . H371 . 0.826 no
O38 . H382 . 0.848 no
O38 . H381 . 0.839 no
O39 . C40 . 1.426(2) yes
O39 . C44 . 1.436(2) yes
C40 . C41 . 1.499(3) yes
C40 . H402 . 0.995 no
C40 . H401 . 0.980 no
C41 . O42 . 1.421(3) yes
C41 . H411 . 1.016 no
C41 . H412 . 0.980 no
O42 . C43 . 1.430(3) yes
C43 . C44 . 1.495(3) yes
C43 . H431 . 1.016 no
C43 . H432 . 0.985 no
C44 . H441 . 0.980 no
C44 . H442 . 1.005 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
Cl1 . C2 . C3 . 118.97(13) yes
Cl1 . C2 . C35 . 119.97(13) yes
C3 . C2 . C35 . 121.06(15) yes
C2 . C3 . O4 . 116.69(14) yes
C2 . C3 . C6 . 119.02(15) yes
O4 . C3 . C6 . 124.28(15) yes
C3 . O4 . C5 . 117.52(13) yes
O4 . C5 . H51 . 106.9 no
O4 . C5 . H53 . 110.2 no
H51 . C5 . H53 . 110.1 no
O4 . C5 . H52 . 110.7 no
H51 . C5 . H52 . 108.8 no
H53 . C5 . H52 . 110.1 no
C3 . C6 . C7 . 120.61(15) yes
C3 . C6 . H61 . 120.8 no
C7 . C6 . H61 . 118.6 no
C6 . C7 . N8 . 117.95(15) yes
C6 . C7 . C34 . 119.03(15) yes
N8 . C7 . C34 . 122.77(14) yes
C7 . N8 . C9 . 126.67(13) yes
C7 . N8 . H81 . 115.6 no
C9 . N8 . H81 . 117.7 no
N8 . C9 . C10 . 123.82(14) yes
N8 . C9 . C16 . 119.96(14) yes
C10 . C9 . C16 . 116.21(14) yes
C9 . C10 . C11 . 123.70(15) yes
C9 . C10 . C13 . 120.05(15) yes
C11 . C10 . C13 . 116.25(15) yes
C10 . C11 . N12 . 175.63(18) yes
C10 . C13 . N14 . 125.01(15) yes
C10 . C13 . H131 . 118.8 no
N14 . C13 . H131 . 116.2 no
C13 . N14 . C15 . 116.17(14) yes
N14 . C15 . C16 . 123.82(14) yes
N14 . C15 . C22 . 116.97(14) yes
C16 . C15 . C22 . 119.19(14) yes
C9 . C16 . C15 . 118.45(14) yes
C9 . C16 . C17 . 122.56(14) yes
C15 . C16 . C17 . 118.90(14) yes
C16 . C17 . C18 . 120.98(14) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 118.7 no
C17 . C18 . O19 . 125.50(14) yes
C17 . C18 . C21 . 119.88(15) yes
O19 . C18 . C21 . 114.60(14) yes
C18 . O19 . C20 . 116.41(13) yes
O19 . C20 . H203 . 107.8 no
O19 . C20 . H201 . 109.1 no
H203 . C20 . H201 . 108.8 no
O19 . C20 . H202 . 109.4 no
H203 . C20 . H202 . 108.6 no
H201 . C20 . H202 . 112.9 no
C18 . C21 . C22 . 119.96(14) yes
C18 . C21 . O23 . 114.60(14) yes
C22 . C21 . O23 . 125.44(15) yes
C15 . C22 . C21 . 120.95(15) yes
C15 . C22 . H221 . 118.5 no
C21 . C22 . H221 . 120.6 no
C21 . O23 . C24 . 117.18(12) yes
O23 . C24 . C25 . 106.05(13) yes
O23 . C24 . H241 . 109.8 no
C25 . C24 . H241 . 111.6 no
O23 . C24 . H242 . 109.7 no
C25 . C24 . H242 . 111.0 no
H241 . C24 . H242 . 108.7 no
C24 . C25 . C26 . 111.36(13) yes
C24 . C25 . H251 . 108.3 no
C26 . C25 . H251 . 109.4 no
C24 . C25 . H252 . 108.8 no
C26 . C25 . H252 . 110.1 no
H251 . C25 . H252 . 108.9 no
C25 . C26 . N27 . 112.08(13) yes
C25 . C26 . H261 . 110.1 no
N27 . C26 . H261 . 107.9 no
C25 . C26 . H262 . 108.2 no
N27 . C26 . H262 . 109.6 no
H261 . C26 . H262 . 108.9 no
C26 . N27 . C28 . 111.70(13) yes
C26 . N27 . C33 . 110.08(13) yes
C28 . N27 . C33 . 108.72(13) yes
N27 . C28 . C29 . 110.60(14) yes
N27 . C28 . H282 . 110.5 no
C29 . C28 . H282 . 109.0 no
N27 . C28 . H281 . 108.2 no
C29 . C28 . H281 . 107.7 no
H282 . C28 . H281 . 110.8 no
C28 . C29 . N30 . 110.88(14) yes
C28 . C29 . H292 . 108.8 no
N30 . C29 . H292 . 109.5 no
C28 . C29 . H291 . 109.1 no
N30 . C29 . H291 . 107.8 no
H292 . C29 . H291 . 110.8 no
C29 . N30 . C31 . 109.86(14) yes
C29 . N30 . C32 . 108.64(13) yes
C31 . N30 . C32 . 110.54(15) yes
N30 . C31 . H312 . 107.2 no
N30 . C31 . H313 . 110.8 no
H312 . C31 . H313 . 110.1 no
N30 . C31 . H311 . 108.1 no
H312 . C31 . H311 . 109.7 no
H313 . C31 . H311 . 110.8 no
N30 . C32 . C33 . 110.65(15) yes
N30 . C32 . H322 . 107.7 no
C33 . C32 . H322 . 107.8 no
N30 . C32 . H321 . 108.5 no
C33 . C32 . H321 . 109.0 no
H322 . C32 . H321 . 113.3 no
C32 . C33 . N27 . 110.00(14) yes
C32 . C33 . H331 . 111.1 no
N27 . C33 . H331 . 109.0 no
C32 . C33 . H332 . 108.5 no
N27 . C33 . H332 . 109.2 no
H331 . C33 . H332 . 109.0 no
C7 . C34 . C35 . 120.97(15) yes
C7 . C34 . Cl36 . 121.10(13) yes
C35 . C34 . Cl36 . 117.91(13) yes
C34 . C35 . C2 . 119.28(16) yes
C34 . C35 . H351 . 120.1 no
C2 . C35 . H351 . 120.6 no
H372 . O37 . H371 . 108.5 no
H382 . O38 . H381 . 108.4 no
C40 . O39 . C44 . 110.50(14) yes
O39 . C40 . C41 . 110.21(17) yes
O39 . C40 . H402 . 107.1 no
C41 . C40 . H402 . 110.9 no
O39 . C40 . H401 . 109.2 no
C41 . C40 . H401 . 108.6 no
H402 . C40 . H401 . 110.8 no
C40 . C41 . O42 . 110.92(17) yes
C40 . C41 . H411 . 109.8 no
O42 . C41 . H411 . 108.5 no
C40 . C41 . H412 . 111.7 no
O42 . C41 . H412 . 107.1 no
H411 . C41 . H412 . 108.7 no
C41 . O42 . C43 . 109.80(16) yes
O42 . C43 . C44 . 110.61(16) yes
O42 . C43 . H431 . 107.0 no
C44 . C43 . H431 . 108.0 no
O42 . C43 . H432 . 108.2 no
C44 . C43 . H432 . 111.7 no
H431 . C43 . H432 . 111.3 no
C43 . C44 . O39 . 109.80(15) yes
C43 . C44 . H441 . 112.0 no
O39 . C44 . H441 . 106.6 no
C43 . C44 . H442 . 109.3 no
O39 . C44 . H442 . 110.4 no
H441 . C44 . H442 . 108.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C13 . H131 . O39 2_576 161.23(5) 0.973 2.314 3.251(3) yes
C17 . H171 . O38 . 165.91(5) 0.954 2.363 3.296(3) yes
O38 . H382 . O39 . 174.30(5) 0.848 1.921 2.766(3) yes
O37 . H372 . N27 . 159.43(5) 0.855 2.172 2.987(3) yes
N8 . H81 . O38 . 160.12(5) 0.868 1.999 2.830(3) yes
O37 . H371 . N14 2_677 170.07(5) 0.826 2.230 3.047(3) yes
O38 . H381 . N30 1_554 172.72(5) 0.839 1.978 2.812(3) yes


####################################################################### 
# 
# 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 1495584'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_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                   15.0423(10)
_cell_length_b                   11.6835(10)
_cell_length_c                   31.4491(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.372(10)
_cell_angle_gamma                90
_cell_volume                     5522.34(18)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C27 H33 Cl2 N5 O4 
# Dc =      1.35 Fooo =   2368.00 Mu =     24.64 M =   1124.99
# Found Formula = C27 H33 Cl2 N5 O4 
# Dc =      1.35 FOOO =   2368.00 Mu =     24.64 M =   1124.99

_chemical_formula_sum            'C27 H33 Cl2 N5 O4'
_chemical_formula_moiety         'C27 H33 Cl2 N5 O4'
_chemical_compound_source        ?
_chemical_formula_weight         562.50


_cell_measurement_reflns_used    7754
_cell_measurement_theta_min      4
_cell_measurement_theta_max      62
_cell_measurement_temperature    120

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.035
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_max          0.567

_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    2.464

# Sheldrick geometric approximatio 0.90 0.92 
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      120
_diffrn_ambient_pressure         100
_diffrn_reflns_number            34633
_reflns_number_total             8656
_diffrn_reflns_av_R_equivalents  0.071
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8656 
# Theoretical number of reflections is about 17583 


_diffrn_reflns_theta_min         3.207
_diffrn_reflns_theta_max         62.428
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        62.428
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       33
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.73
_refine_diff_density_max         0.78


# 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         8653
_refine_ls_number_restraints     0
_refine_ls_number_parameters     685
_oxford_refine_ls_R_factor_ref   0.1019
_refine_ls_wR_factor_ref         0.1507
_refine_ls_goodness_of_fit_ref   0.9200
_refine_ls_shift/su_max          0.0006585
_refine_ls_shift/su_mean         0.0000420


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8656
_refine_ls_R_factor_all          0.1020
_refine_ls_wR_factor_all         0.1510

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5249
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_gt          0.1209

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Cl1 Cl 0.58528(7) 1.06280(9) 0.27833(4) 0.0316 1.0000 Uani . . . . . .
C2 C 0.6363(3) 0.9731(3) 0.31597(13) 0.0210 1.0000 Uani . . . . . .
C3 C 0.7264(3) 0.9553(3) 0.31578(13) 0.0227 1.0000 Uani . . . . . .
C4 C 0.7657(3) 0.8847(3) 0.34652(13) 0.0226 1.0000 Uani . . . . . .
Cl5 Cl 0.87966(7) 0.85644(9) 0.34477(4) 0.0305 1.0000 Uani . . . . . .
C6 C 0.7163(3) 0.8359(3) 0.37819(13) 0.0195 1.0000 Uani . . . . . .
N7 N 0.7550(2) 0.7645(3) 0.41060(10) 0.0209 1.0000 Uani . . . . . .
C8 C 0.8097(3) 0.8032(3) 0.44316(13) 0.0199 1.0000 Uani . . . . . .
C9 C 0.8478(3) 0.7204(3) 0.47250(13) 0.0203 1.0000 Uani . . . . . .
C10 C 0.9015(3) 0.7605(3) 0.50709(13) 0.0224 1.0000 Uani . . . . . .
N11 N 0.9247(2) 0.8737(3) 0.51374(11) 0.0262 1.0000 Uani . . . . . .
C12 C 0.8900(3) 0.9463(3) 0.48572(13) 0.0245 1.0000 Uani . . . . . .
C13 C 0.8319(3) 0.9179(3) 0.45124(14) 0.0227 1.0000 Uani . . . . . .
C14 C 0.7937(3) 1.0131(3) 0.42830(14) 0.0241 1.0000 Uani . . . . . .
N15 N 0.7666(2) 1.0963(3) 0.41303(12) 0.0295 1.0000 Uani . . . . . .
C16 C 0.9345(3) 0.6825(3) 0.53824(13) 0.0246 1.0000 Uani . . . . . .
C17 C 0.9143(3) 0.5683(3) 0.53520(13) 0.0238 1.0000 Uani . . . . . .
O18 O 0.93819(19) 0.4886(2) 0.56514(9) 0.0271 1.0000 Uani . . . . . .
C19 C 0.9747(3) 0.5321(3) 0.60491(13) 0.0295 1.0000 Uani . . . . . .
C20 C 0.9762(3) 0.4359(3) 0.63699(13) 0.0271 1.0000 Uani . . . . . .
C21 C 0.8821(3) 0.4040(3) 0.64916(13) 0.0250 1.0000 Uani . . . . . .
N22 N 0.8769(2) 0.2919(3) 0.67007(10) 0.0206 1.0000 Uani . . . . . .
C23 C 0.7845(3) 0.2631(3) 0.67775(13) 0.0266 1.0000 Uani . . . . . .
C24 C 0.7785(3) 0.1452(3) 0.69761(13) 0.0293 1.0000 Uani . . . . . .
N25 N 0.8290(2) 0.1440(3) 0.73804(11) 0.0252 1.0000 Uani . . . . . .
C26 C 0.9213(3) 0.1743(4) 0.73174(14) 0.0329 1.0000 Uani . . . . . .
C27 C 0.9285(3) 0.2892(3) 0.71049(13) 0.0281 1.0000 Uani . . . . . .
C28 C 0.8220(3) 0.0329(3) 0.75984(15) 0.0387 1.0000 Uani . . . . . .
C29 C 0.8664(3) 0.5260(3) 0.49852(13) 0.0200 1.0000 Uani . . . . . .
C30 C 0.8331(3) 0.6004(3) 0.46848(13) 0.0215 1.0000 Uani . . . . . .
O31 O 0.85622(19) 0.4106(2) 0.49759(9) 0.0283 1.0000 Uani . . . . . .
C32 C 0.8091(3) 0.3635(3) 0.46094(13) 0.0308 1.0000 Uani . . . . . .
C33 C 0.6248(3) 0.8519(3) 0.37673(13) 0.0204 1.0000 Uani . . . . . .
C34 C 0.5836(3) 0.9195(3) 0.34560(14) 0.0237 1.0000 Uani . . . . . .
O35 O 0.49506(18) 0.9409(2) 0.34244(9) 0.0286 1.0000 Uani . . . . . .
C36 C 0.4394(3) 0.8768(4) 0.37002(14) 0.0331 1.0000 Uani . . . . . .
Cl37 Cl 0.34818(7) 1.13764(9) 0.33268(4) 0.0304 1.0000 Uani . . . . . .
C38 C 0.2355(3) 1.1688(3) 0.33455(13) 0.0219 1.0000 Uani . . . . . .
C39 C 0.1970(3) 1.2358(3) 0.30249(13) 0.0253 1.0000 Uani . . . . . .
C40 C 0.1071(3) 1.2567(3) 0.30230(13) 0.0224 1.0000 Uani . . . . . .
Cl41 Cl 0.05789(8) 1.34034(9) 0.26238(4) 0.0374 1.0000 Uani . . . . . .
C42 C 0.0538(3) 1.2107(3) 0.33357(14) 0.0248 1.0000 Uani . . . . . .
O43 O -0.03414(19) 1.2367(2) 0.33041(10) 0.0327 1.0000 Uani . . . . . .
C44 C -0.0907(3) 1.1819(4) 0.35995(14) 0.0312 1.0000 Uani . . . . . .
C45 C 0.0945(3) 1.1459(3) 0.36608(13) 0.0228 1.0000 Uani . . . . . .
C46 C 0.1855(3) 1.1254(3) 0.36687(13) 0.0205 1.0000 Uani . . . . . .
N47 N 0.2248(2) 1.0575(3) 0.40004(11) 0.0229 1.0000 Uani . . . . . .
C48 C 0.2808(3) 1.0955(3) 0.43232(13) 0.0201 1.0000 Uani . . . . . .
C49 C 0.3200(3) 1.0149(3) 0.46171(13) 0.0191 1.0000 Uani . . . . . .
C50 C 0.3711(3) 1.0545(3) 0.49693(13) 0.0203 1.0000 Uani . . . . . .
N51 N 0.3907(2) 1.1678(3) 0.50449(11) 0.0243 1.0000 Uani . . . . . .
C52 C 0.3577(3) 1.2400(3) 0.47598(13) 0.0260 1.0000 Uani . . . . . .
C53 C 0.3035(3) 1.2110(3) 0.43955(13) 0.0220 1.0000 Uani . . . . . .
C54 C 0.2734(3) 1.3069(3) 0.41408(14) 0.0264 1.0000 Uani . . . . . .
N55 N 0.2557(3) 1.3905(3) 0.39627(13) 0.0373 1.0000 Uani . . . . . .
C56 C 0.4062(3) 0.9749(3) 0.52705(13) 0.0220 1.0000 Uani . . . . . .
C57 C 0.3921(3) 0.8602(3) 0.52238(13) 0.0214 1.0000 Uani . . . . . .
O58 O 0.41667(18) 0.7781(2) 0.55116(9) 0.0247 1.0000 Uani . . . . . .
C59 C 0.4525(3) 0.8178(3) 0.59156(13) 0.0245 1.0000 Uani . . . . . .
C60 C 0.4528(3) 0.7166(3) 0.62166(13) 0.0251 1.0000 Uani . . . . . .
C61 C 0.3598(3) 0.6878(3) 0.63537(13) 0.0255 1.0000 Uani . . . . . .
N62 N 0.3532(2) 0.5735(3) 0.65483(11) 0.0227 1.0000 Uani . . . . . .
C63 C 0.2617(3) 0.5521(3) 0.66793(14) 0.0276 1.0000 Uani . . . . . .
C64 C 0.2533(3) 0.4345(3) 0.68772(13) 0.0286 1.0000 Uani . . . . . .
N65 N 0.3140(2) 0.4239(3) 0.72510(11) 0.0284 1.0000 Uani . . . . . .
C66 C 0.4047(3) 0.4425(3) 0.71252(14) 0.0320 1.0000 Uani . . . . . .
C67 C 0.4136(3) 0.5616(3) 0.69240(14) 0.0307 1.0000 Uani . . . . . .
C68 C 0.3066(3) 0.3088(3) 0.74416(14) 0.0374 1.0000 Uani . . . . . .
C69 C 0.3468(3) 0.8189(3) 0.48479(13) 0.0221 1.0000 Uani . . . . . .
C70 C 0.3091(3) 0.8945(3) 0.45563(13) 0.0217 1.0000 Uani . . . . . .
O71 O 0.34562(18) 0.7023(2) 0.48089(9) 0.0250 1.0000 Uani . . . . . .
C72 C 0.3044(3) 0.6554(3) 0.44281(13) 0.0309 1.0000 Uani . . . . . .
O73 O 0.11997(19) 0.8581(2) 0.39809(9) 0.0335 1.0000 Uani . . . . . .
C74 C 0.0657(3) 0.8242(4) 0.43186(14) 0.0413 1.0000 Uani . . . . . .
O75 O 0.6341(2) 0.5786(2) 0.41266(10) 0.0361 1.0000 Uani . . . . . .
C76 C 0.5543(3) 0.5707(4) 0.43511(16) 0.0528 1.0000 Uani . . . . . .
H31 H 0.7610 0.9895 0.2952 0.0272 1.0000 Uiso R . . . . .
H121 H 0.9050 1.0236 0.4895 0.0300 1.0000 Uiso R . . . . .
H161 H 0.9695 0.7090 0.5612 0.0310 1.0000 Uiso R . . . . .
H191 H 1.0352 0.5599 0.6009 0.0360 1.0000 Uiso R . . . . .
H192 H 0.9368 0.5942 0.6143 0.0358 1.0000 Uiso R . . . . .
H201 H 1.0107 0.4593 0.6622 0.0332 1.0000 Uiso R . . . . .
H202 H 1.0044 0.3696 0.6244 0.0331 1.0000 Uiso R . . . . .
H211 H 0.8615 0.4617 0.6685 0.0312 1.0000 Uiso R . . . . .
H212 H 0.8434 0.4043 0.6235 0.0308 1.0000 Uiso R . . . . .
H231 H 0.7594 0.3194 0.6968 0.0319 1.0000 Uiso R . . . . .
H232 H 0.7499 0.2643 0.6510 0.0318 1.0000 Uiso R . . . . .
H241 H 0.7158 0.1272 0.7024 0.0337 1.0000 Uiso R . . . . .
H242 H 0.8016 0.0885 0.6782 0.0341 1.0000 Uiso R . . . . .
H261 H 0.9538 0.1763 0.7594 0.0408 1.0000 Uiso R . . . . .
H262 H 0.9481 0.1165 0.7139 0.0411 1.0000 Uiso R . . . . .
H271 H 0.9055 0.3464 0.7291 0.0339 1.0000 Uiso R . . . . .
H272 H 0.9908 0.3061 0.7058 0.0341 1.0000 Uiso R . . . . .
H282 H 0.8509 0.0380 0.7881 0.0582 1.0000 Uiso R . . . . .
H283 H 0.7598 0.0148 0.7624 0.0577 1.0000 Uiso R . . . . .
H281 H 0.8502 -0.0260 0.7438 0.0579 1.0000 Uiso R . . . . .
H301 H 0.7992 0.5729 0.4450 0.0254 1.0000 Uiso R . . . . .
H322 H 0.8088 0.2813 0.4636 0.0438 1.0000 Uiso R . . . . .
H323 H 0.8377 0.3854 0.4352 0.0438 1.0000 Uiso R . . . . .
H321 H 0.7490 0.3913 0.4593 0.0443 1.0000 Uiso R . . . . .
H331 H 0.5905 0.8162 0.3973 0.0249 1.0000 Uiso R . . . . .
H362 H 0.3780 0.8978 0.3635 0.0493 1.0000 Uiso R . . . . .
H361 H 0.4554 0.8941 0.3995 0.0490 1.0000 Uiso R . . . . .
H363 H 0.4467 0.7964 0.3648 0.0489 1.0000 Uiso R . . . . .
H391 H 0.2320 1.2662 0.2816 0.0307 1.0000 Uiso R . . . . .
H442 H -0.1513 1.2041 0.3526 0.0460 1.0000 Uiso R . . . . .
H441 H -0.0744 1.2057 0.3888 0.0461 1.0000 Uiso R . . . . .
H443 H -0.0843 1.0995 0.3578 0.0461 1.0000 Uiso R . . . . .
H451 H 0.0599 1.1162 0.3876 0.0283 1.0000 Uiso R . . . . .
H521 H 0.3714 1.3176 0.4797 0.0310 1.0000 Uiso R . . . . .
H561 H 0.4405 1.0011 0.5506 0.0259 1.0000 Uiso R . . . . .
H591 H 0.4155 0.8791 0.6019 0.0285 1.0000 Uiso R . . . . .
H592 H 0.5134 0.8450 0.5887 0.0289 1.0000 Uiso R . . . . .
H601 H 0.4899 0.7352 0.6467 0.0312 1.0000 Uiso R . . . . .
H602 H 0.4770 0.6499 0.6076 0.0311 1.0000 Uiso R . . . . .
H611 H 0.3413 0.7442 0.6560 0.0302 1.0000 Uiso R . . . . .
H612 H 0.3179 0.6904 0.6109 0.0297 1.0000 Uiso R . . . . .
H631 H 0.2463 0.6102 0.6888 0.0321 1.0000 Uiso R . . . . .
H632 H 0.2212 0.5570 0.6432 0.0321 1.0000 Uiso R . . . . .
H641 H 0.1918 0.4235 0.6964 0.0334 1.0000 Uiso R . . . . .
H642 H 0.2674 0.3760 0.6670 0.0341 1.0000 Uiso R . . . . .
H661 H 0.4442 0.4381 0.7375 0.0399 1.0000 Uiso R . . . . .
H662 H 0.4215 0.3850 0.6919 0.0400 1.0000 Uiso R . . . . .
H671 H 0.3990 0.6189 0.7132 0.0367 1.0000 Uiso R . . . . .
H672 H 0.4746 0.5729 0.6843 0.0371 1.0000 Uiso R . . . . .
H683 H 0.3472 0.3036 0.7690 0.0560 1.0000 Uiso R . . . . .
H682 H 0.2461 0.2960 0.7526 0.0558 1.0000 Uiso R . . . . .
H681 H 0.3219 0.2516 0.7238 0.0562 1.0000 Uiso R . . . . .
H701 H 0.2774 0.8661 0.4317 0.0280 1.0000 Uiso R . . . . .
H723 H 0.3063 0.5726 0.4443 0.0451 1.0000 Uiso R . . . . .
H722 H 0.2436 0.6814 0.4399 0.0448 1.0000 Uiso R . . . . .
H721 H 0.3358 0.6813 0.4185 0.0451 1.0000 Uiso R . . . . .
H761 H 0.5468 0.6400 0.4516 0.0771 1.0000 Uiso R . . . . .
H71 H 0.7278 0.7015 0.4150 0.0242 1.0000 Uiso R . . . . .
H762 H 0.5034 0.5618 0.4153 0.0770 1.0000 Uiso R . . . . .
H763 H 0.5574 0.5062 0.4547 0.0771 1.0000 Uiso R . . . . .
H471 H 0.1989 0.9931 0.4044 0.0270 1.0000 Uiso R . . . . .
H731 H 0.1155 0.8204 0.3759 0.0505 1.0000 Uiso R . . . . .
H742 H 0.0768 0.7455 0.4395 0.0623 1.0000 Uiso R . . . . .
H751 H 0.6311 0.5347 0.3919 0.0525 1.0000 Uiso R . . . . .
H741 H 0.0796 0.8729 0.4561 0.0624 1.0000 Uiso R . . . . .
H743 H 0.0039 0.8333 0.4232 0.0625 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3731(4)
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
Cl1 . C2 . 1.736(4) yes
C2 . C3 . 1.372(5) yes
C2 . C34 . 1.396(5) yes
C3 . C4 . 1.384(5) yes
C3 . H31 . 0.936 no
C4 . Cl5 . 1.748(4) yes
C4 . C6 . 1.390(5) yes
C6 . N7 . 1.423(5) yes
C6 . C33 . 1.388(5) yes
N7 . C8 . 1.364(5) yes
N7 . H71 . 0.856 no
C8 . C9 . 1.440(5) yes
C8 . C13 . 1.401(5) yes
C9 . C10 . 1.408(5) yes
C9 . C30 . 1.424(5) yes
C10 . N11 . 1.382(5) yes
C10 . C16 . 1.412(5) yes
N11 . C12 . 1.315(5) yes
C12 . C13 . 1.405(6) yes
C12 . H121 . 0.938 no
C13 . C14 . 1.433(5) yes
C14 . N15 . 1.152(5) yes
C16 . C17 . 1.371(5) yes
C16 . H161 . 0.928 no
C17 . O18 . 1.362(4) yes
C17 . C29 . 1.423(5) yes
O18 . C19 . 1.438(5) yes
C19 . C20 . 1.510(5) yes
C19 . H191 . 0.979 no
C19 . H192 . 0.976 no
C20 . C21 . 1.528(5) yes
C20 . H201 . 0.969 no
C20 . H202 . 0.976 no
C21 . N22 . 1.469(4) yes
C21 . H211 . 0.967 no
C21 . H212 . 0.975 no
N22 . C23 . 1.460(5) yes
N22 . C27 . 1.462(5) yes
C23 . C24 . 1.517(5) yes
C23 . H231 . 0.975 no
C23 . H232 . 0.971 no
C24 . N25 . 1.454(5) yes
C24 . H241 . 0.983 no
C24 . H242 . 0.974 no
N25 . C26 . 1.454(5) yes
N25 . C28 . 1.474(5) yes
C26 . C27 . 1.505(5) yes
C26 . H261 . 0.979 no
C26 . H262 . 0.975 no
C27 . H271 . 0.963 no
C27 . H272 . 0.975 no
C28 . H282 . 0.976 no
C28 . H283 . 0.966 no
C28 . H281 . 0.963 no
C29 . C30 . 1.364(5) yes
C29 . O31 . 1.358(4) yes
C30 . H301 . 0.937 no
O31 . C32 . 1.437(5) yes
C32 . H322 . 0.964 no
C32 . H323 . 0.967 no
C32 . H321 . 0.961 no
C33 . C34 . 1.384(5) yes
C33 . H331 . 0.941 no
C34 . O35 . 1.355(5) yes
O35 . C36 . 1.440(4) yes
C36 . H362 . 0.969 no
C36 . H361 . 0.970 no
C36 . H363 . 0.961 no
Cl37 . C38 . 1.738(4) yes
C38 . C39 . 1.384(5) yes
C38 . C46 . 1.385(5) yes
C39 . C40 . 1.374(6) yes
C39 . H391 . 0.931 no
C40 . Cl41 . 1.732(4) yes
C40 . C42 . 1.401(5) yes
C42 . O43 . 1.357(5) yes
C42 . C45 . 1.394(5) yes
O43 . C44 . 1.437(4) yes
C44 . H442 . 0.966 no
C44 . H441 . 0.970 no
C44 . H443 . 0.970 no
C45 . C46 . 1.389(5) yes
C45 . H451 . 0.938 no
C46 . N47 . 1.421(5) yes
N47 . C48 . 1.366(5) yes
N47 . H471 . 0.861 no
C48 . C49 . 1.429(5) yes
C48 . C53 . 1.408(5) yes
C49 . C50 . 1.400(5) yes
C49 . C70 . 1.429(5) yes
C50 . N51 . 1.376(5) yes
C50 . C56 . 1.414(5) yes
N51 . C52 . 1.313(5) yes
C52 . C53 . 1.419(6) yes
C52 . H521 . 0.935 no
C53 . C54 . 1.440(5) yes
C54 . N55 . 1.152(5) yes
C56 . C57 . 1.364(5) yes
C56 . H561 . 0.936 no
C57 . O58 . 1.359(4) yes
C57 . C69 . 1.424(5) yes
O58 . C59 . 1.436(4) yes
C59 . C60 . 1.514(5) yes
C59 . H591 . 0.972 no
C59 . H592 . 0.978 no
C60 . C61 . 1.518(5) yes
C60 . H601 . 0.970 no
C60 . H602 . 0.974 no
C61 . N62 . 1.474(5) yes
C61 . H611 . 0.973 no
C61 . H612 . 0.976 no
N62 . C63 . 1.475(5) yes
N62 . C67 . 1.467(5) yes
C63 . C64 . 1.516(5) yes
C63 . H631 . 0.978 no
C63 . H632 . 0.969 no
C64 . N65 . 1.464(5) yes
C64 . H641 . 0.984 no
C64 . H642 . 0.974 no
N65 . C66 . 1.452(5) yes
N65 . C68 . 1.478(5) yes
C66 . C67 . 1.537(5) yes
C66 . H661 . 0.966 no
C66 . H662 . 0.974 no
C67 . H671 . 0.968 no
C67 . H672 . 0.971 no
C68 . H683 . 0.974 no
C68 . H682 . 0.970 no
C68 . H681 . 0.961 no
C69 . C70 . 1.377(5) yes
C69 . O71 . 1.369(4) yes
C70 . H701 . 0.935 no
O71 . C72 . 1.434(4) yes
C72 . H723 . 0.969 no
C72 . H722 . 0.965 no
C72 . H721 . 0.963 no
O73 . C74 . 1.422(5) yes
O73 . H731 . 0.824 no
C74 . H742 . 0.963 no
C74 . H741 . 0.968 no
C74 . H743 . 0.964 no
O75 . C76 . 1.420(5) yes
O75 . H751 . 0.829 no
C76 . H761 . 0.970 no
C76 . H762 . 0.972 no
C76 . H763 . 0.972 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
Cl1 . C2 . C3 . 119.8(3) yes
Cl1 . C2 . C34 . 118.6(3) yes
C3 . C2 . C34 . 121.6(4) yes
C2 . C3 . C4 . 118.7(4) yes
C2 . C3 . H31 . 121.1 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . Cl5 . 118.8(3) yes
C3 . C4 . C6 . 121.3(4) yes
Cl5 . C4 . C6 . 120.0(3) yes
C4 . C6 . N7 . 122.6(4) yes
C4 . C6 . C33 . 118.7(4) yes
N7 . C6 . C33 . 118.6(4) yes
C6 . N7 . C8 . 124.0(3) yes
C6 . N7 . H71 . 115.8 no
C8 . N7 . H71 . 116.3 no
N7 . C8 . C9 . 118.0(3) yes
N7 . C8 . C13 . 125.8(4) yes
C9 . C8 . C13 . 116.2(4) yes
C8 . C9 . C10 . 118.2(4) yes
C8 . C9 . C30 . 123.3(4) yes
C10 . C9 . C30 . 118.6(4) yes
C9 . C10 . N11 . 124.6(4) yes
C9 . C10 . C16 . 119.7(4) yes
N11 . C10 . C16 . 115.7(4) yes
C10 . N11 . C12 . 115.2(4) yes
N11 . C12 . C13 . 125.6(4) yes
N11 . C12 . H121 . 116.8 no
C13 . C12 . H121 . 117.6 no
C12 . C13 . C8 . 120.1(4) yes
C12 . C13 . C14 . 115.4(4) yes
C8 . C13 . C14 . 124.3(4) yes
C13 . C14 . N15 . 173.2(5) yes
C10 . C16 . C17 . 120.6(4) yes
C10 . C16 . H161 . 119.7 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . O18 . 124.5(4) yes
C16 . C17 . C29 . 119.8(4) yes
O18 . C17 . C29 . 115.7(3) yes
C17 . O18 . C19 . 116.1(3) yes
O18 . C19 . C20 . 108.2(3) yes
O18 . C19 . H191 . 109.3 no
C20 . C19 . H191 . 110.1 no
O18 . C19 . H192 . 108.7 no
C20 . C19 . H192 . 110.1 no
H191 . C19 . H192 . 110.5 no
C19 . C20 . C21 . 111.1(3) yes
C19 . C20 . H201 . 109.2 no
C21 . C20 . H201 . 109.6 no
C19 . C20 . H202 . 108.3 no
C21 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 109.3 no
C20 . C21 . N22 . 113.3(3) yes
C20 . C21 . H211 . 108.2 no
N22 . C21 . H211 . 108.4 no
C20 . C21 . H212 . 108.6 no
N22 . C21 . H212 . 109.5 no
H211 . C21 . H212 . 108.8 no
C21 . N22 . C23 . 110.3(3) yes
C21 . N22 . C27 . 111.9(3) yes
C23 . N22 . C27 . 109.0(3) yes
N22 . C23 . C24 . 110.5(3) yes
N22 . C23 . H231 . 110.0 no
C24 . C23 . H231 . 109.2 no
N22 . C23 . H232 . 109.5 no
C24 . C23 . H232 . 109.3 no
H231 . C23 . H232 . 108.4 no
C23 . C24 . N25 . 109.3(3) yes
C23 . C24 . H241 . 109.3 no
N25 . C24 . H241 . 109.5 no
C23 . C24 . H242 . 109.3 no
N25 . C24 . H242 . 110.7 no
H241 . C24 . H242 . 108.7 no
C24 . N25 . C26 . 110.2(3) yes
C24 . N25 . C28 . 111.7(3) yes
C26 . N25 . C28 . 111.4(3) yes
N25 . C26 . C27 . 111.4(3) yes
N25 . C26 . H261 . 109.2 no
C27 . C26 . H261 . 109.3 no
N25 . C26 . H262 . 109.2 no
C27 . C26 . H262 . 108.9 no
H261 . C26 . H262 . 108.9 no
C26 . C27 . N22 . 111.1(3) yes
C26 . C27 . H271 . 108.3 no
N22 . C27 . H271 . 108.8 no
C26 . C27 . H272 . 109.6 no
N22 . C27 . H272 . 110.1 no
H271 . C27 . H272 . 108.9 no
N25 . C28 . H282 . 109.4 no
N25 . C28 . H283 . 108.6 no
H282 . C28 . H283 . 109.5 no
N25 . C28 . H281 . 110.1 no
H282 . C28 . H281 . 109.5 no
H283 . C28 . H281 . 109.7 no
C17 . C29 . C30 . 120.0(4) yes
C17 . C29 . O31 . 114.5(4) yes
C30 . C29 . O31 . 125.5(4) yes
C9 . C30 . C29 . 121.0(4) yes
C9 . C30 . H301 . 119.0 no
C29 . C30 . H301 . 120.0 no
C29 . O31 . C32 . 116.7(3) yes
O31 . C32 . H322 . 108.4 no
O31 . C32 . H323 . 110.4 no
H322 . C32 . H323 . 109.9 no
O31 . C32 . H321 . 110.2 no
H322 . C32 . H321 . 109.5 no
H323 . C32 . H321 . 108.4 no
C6 . C33 . C34 . 121.0(4) yes
C6 . C33 . H331 . 119.2 no
C34 . C33 . H331 . 119.8 no
C2 . C34 . C33 . 118.5(4) yes
C2 . C34 . O35 . 116.9(4) yes
C33 . C34 . O35 . 124.5(4) yes
C34 . O35 . C36 . 117.0(3) yes
O35 . C36 . H362 . 108.3 no
O35 . C36 . H361 . 109.9 no
H362 . C36 . H361 . 110.2 no
O35 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.0 no
H361 . C36 . H363 . 109.9 no
Cl37 . C38 . C39 . 118.2(3) yes
Cl37 . C38 . C46 . 120.5(3) yes
C39 . C38 . C46 . 121.2(4) yes
C38 . C39 . C40 . 119.1(4) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 121.0 no
C39 . C40 . Cl41 . 119.6(3) yes
C39 . C40 . C42 . 121.3(4) yes
Cl41 . C40 . C42 . 119.0(3) yes
C40 . C42 . O43 . 116.5(4) yes
C40 . C42 . C45 . 118.5(4) yes
O43 . C42 . C45 . 124.9(4) yes
C42 . O43 . C44 . 117.1(3) yes
O43 . C44 . H442 . 107.7 no
O43 . C44 . H441 . 110.1 no
H442 . C44 . H441 . 110.2 no
O43 . C44 . H443 . 109.4 no
H442 . C44 . H443 . 110.3 no
H441 . C44 . H443 . 109.2 no
C42 . C45 . C46 . 120.6(4) yes
C42 . C45 . H451 . 119.4 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C38 . 119.3(4) yes
C45 . C46 . N47 . 119.3(4) yes
C38 . C46 . N47 . 121.4(4) yes
C46 . N47 . C48 . 126.1(3) yes
C46 . N47 . H471 . 115.3 no
C48 . N47 . H471 . 115.8 no
N47 . C48 . C49 . 119.4(3) yes
N47 . C48 . C53 . 124.7(4) yes
C49 . C48 . C53 . 115.8(4) yes
C48 . C49 . C50 . 119.5(3) yes
C48 . C49 . C70 . 121.4(4) yes
C50 . C49 . C70 . 119.1(4) yes
C49 . C50 . N51 . 124.2(4) yes
C49 . C50 . C56 . 119.4(4) yes
N51 . C50 . C56 . 116.5(4) yes
C50 . N51 . C52 . 115.3(4) yes
N51 . C52 . C53 . 125.9(4) yes
N51 . C52 . H521 . 117.5 no
C53 . C52 . H521 . 116.6 no
C52 . C53 . C48 . 119.1(4) yes
C52 . C53 . C54 . 114.9(4) yes
C48 . C53 . C54 . 126.0(4) yes
C53 . C54 . N55 . 172.7(5) yes
C50 . C56 . C57 . 121.4(4) yes
C50 . C56 . H561 . 119.6 no
C57 . C56 . H561 . 119.0 no
C56 . C57 . O58 . 125.8(4) yes
C56 . C57 . C69 . 119.3(4) yes
O58 . C57 . C69 . 114.9(3) yes
C57 . O58 . C59 . 116.3(3) yes
O58 . C59 . C60 . 107.0(3) yes
O58 . C59 . H591 . 109.6 no
C60 . C59 . H591 . 110.6 no
O58 . C59 . H592 . 110.0 no
C60 . C59 . H592 . 109.4 no
H591 . C59 . H592 . 110.1 no
C59 . C60 . C61 . 111.8(3) yes
C59 . C60 . H601 . 108.6 no
C61 . C60 . H601 . 109.0 no
C59 . C60 . H602 . 109.5 no
C61 . C60 . H602 . 108.5 no
H601 . C60 . H602 . 109.4 no
C60 . C61 . N62 . 113.4(3) yes
C60 . C61 . H611 . 109.4 no
N62 . C61 . H611 . 108.1 no
C60 . C61 . H612 . 110.1 no
N62 . C61 . H612 . 107.6 no
H611 . C61 . H612 . 108.1 no
C61 . N62 . C63 . 110.5(3) yes
C61 . N62 . C67 . 111.7(3) yes
C63 . N62 . C67 . 108.2(3) yes
N62 . C63 . C64 . 111.3(3) yes
N62 . C63 . H631 . 108.6 no
C64 . C63 . H631 . 109.2 no
N62 . C63 . H632 . 109.2 no
C64 . C63 . H632 . 108.8 no
H631 . C63 . H632 . 109.8 no
C63 . C64 . N65 . 110.3(3) yes
C63 . C64 . H641 . 109.1 no
N65 . C64 . H641 . 109.2 no
C63 . C64 . H642 . 109.7 no
N65 . C64 . H642 . 109.4 no
H641 . C64 . H642 . 109.2 no
C64 . N65 . C66 . 109.3(3) yes
C64 . N65 . C68 . 110.3(3) yes
C66 . N65 . C68 . 109.6(3) yes
N65 . C66 . C67 . 110.3(4) yes
N65 . C66 . H661 . 108.9 no
C67 . C66 . H661 . 108.7 no
N65 . C66 . H662 . 110.5 no
C67 . C66 . H662 . 108.8 no
H661 . C66 . H662 . 109.7 no
C66 . C67 . N62 . 110.9(3) yes
C66 . C67 . H671 . 108.8 no
N62 . C67 . H671 . 109.2 no
C66 . C67 . H672 . 109.3 no
N62 . C67 . H672 . 109.7 no
H671 . C67 . H672 . 109.0 no
N65 . C68 . H683 . 109.1 no
N65 . C68 . H682 . 109.8 no
H683 . C68 . H682 . 109.6 no
N65 . C68 . H681 . 109.8 no
H683 . C68 . H681 . 109.4 no
H682 . C68 . H681 . 109.2 no
C57 . C69 . C70 . 120.3(4) yes
C57 . C69 . O71 . 114.6(4) yes
C70 . C69 . O71 . 125.1(4) yes
C49 . C70 . C69 . 120.0(4) yes
C49 . C70 . H701 . 120.6 no
C69 . C70 . H701 . 119.4 no
C69 . O71 . C72 . 117.3(3) yes
O71 . C72 . H723 . 109.2 no
O71 . C72 . H722 . 109.6 no
H723 . C72 . H722 . 110.1 no
O71 . C72 . H721 . 109.5 no
H723 . C72 . H721 . 109.8 no
H722 . C72 . H721 . 108.6 no
C74 . O73 . H731 . 116.9 no
O73 . C74 . H742 . 110.6 no
O73 . C74 . H741 . 108.3 no
H742 . C74 . H741 . 109.6 no
O73 . C74 . H743 . 109.5 no
H742 . C74 . H743 . 109.3 no
H741 . C74 . H743 . 109.5 no
C76 . O75 . H751 . 109.3 no
O75 . C76 . H761 . 109.3 no
O75 . C76 . H762 . 110.4 no
H761 . C76 . H762 . 108.9 no
O75 . C76 . H763 . 110.2 no
H761 . C76 . H763 . 108.2 no
H762 . C76 . H763 . 109.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C3 . H31 . N65 4_564 163.22(12) 0.936 2.583 3.489(6) yes
C39 . H391 . N25 4_464 171.48(13) 0.931 2.294 3.218(6) yes
C70 . H701 . O73 . 141.12(11) 0.935 2.555 3.335(6) yes
N7 . H71 . O75 . 161.29(12) 0.856 2.011 2.835(6) yes
N47 . H471 . O73 . 162.53(13) 0.861 1.979 2.812(6) yes
O73 . H731 . N22 2_666 167.46(13) 0.824 1.961 2.771(6) yes
O73 . H731 . C23 2_666 138.38(12) 0.824 2.506 3.169(6) yes
O75 . H751 . N62 2_666 169.65(13) 0.829 1.961 2.781(6) yes


# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: With the diffractometer Gemini (model 2008) accessibility of high 
angles for Copper wavelenght is complicated by the presence of the Mo 
source collimator. Mesurement to d=0.84 requires several thousands more 
frames because only small part of the detector can reach this angle. 
The economic setup is d=0.85-0.86, and this is just on the border when 
Platon alert appears, depending on unit cell parameters used for 
experiment planning. More modern diffractometers do not have this 
limitation, on the cost of accessibility extremely high Mo angles. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1495585'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_publcif_datablock.id            {1c790b40-8ab5-40d3-9ee8-9ddc67647b53}
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Bosutinib anhydrate'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C26 H29 Cl2 N5 O3'
_chemical_formula_weight         530.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x+1/2,-y+1/2,z

_cell_length_a                   24.1866(11)
_cell_length_b                   8.1122(2)
_cell_length_c                   13.0215(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.868(3)
_cell_angle_gamma                90
_cell_volume                     2553.54(17)


_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_special_details            ?

_exptl_crystal_density_diffrn    1.3798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1112

_pd_spec_size_axial              ?
_pd_spec_size_equat              ?
_pd_spec_size_thick              ?
_pd_spec_mounting                ?
_pd_spec_mount_mode              ?
_pd_spec_shape                   ?
_pd_char_particle_morphology     ?
_pd_char_colour                  white
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_pd_instr_location               ?
_pd_calibration_special_details  ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'PANalyticla Empyrean'
_diffrn_detector                 ?
_diffrn_detector_type            ?

_pd_meas_scan_method             ?
_pd_meas_special_details         ?
_pd_meas_number_of_points        5864
_pd_meas_2theta_range_min        3.007
_pd_meas_2theta_range_max        79.989
_pd_meas_2theta_range_inc        0.013

_diffrn_radiation_probe          x-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.0347
_pd_proc_ls_prof_wR_factor       0.0478
_pd_proc_ls_prof_wR_expected     0.0123

_refine_special_details          ?

_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_gt          0.1022
_refine_ls_R_factor_all          0.0770
_refine_ls_wR_factor_all         0.1022
_refine_ls_goodness_of_fit_all   3.88
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     175
_refine_ls_number_restraints     112
_refine_ls_number_constraints    249
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0489
_refine_ls_shift/su_mean         0.0065
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

_pd_proc_2theta_range_min        3.007
_pd_proc_2theta_range_max        79.989
_pd_proc_2theta_range_inc        0.013
_pd_proc_wavelength              ?

_pd_block_diffractogram_id       ?

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.3639 0.7018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
Cl33 . C1 . 1.72 0.005
Cl34 . C5 . 1.72 0.005
C36 . O35 . 1.426 0.001
C6 . O35 . 1.36 0.001
C5 . C6 . 1.392 0.001
C4 . C6 . 1.389 0.001
C3 . C5 . 1.38 0.001
C2 . C4 . 1.397 0.001
C1 . C3 . 1.39 0.001
C1 . C2 . 1.386 0.001
N7 . C2 . 1.419 0.001
C8 . N7 . 1.364 0.001
C10 . C8 . 1.4 0.001
C9 . C8 . 1.433 0.001
C18 . C10 . 1.435 0.001
C12 . C10 . 1.409 0.001
C11 . C9 . 1.416 0.001
C14 . C9 . 1.418 0.001
N13 . C12 . 1.316 0.001
N13 . C11 . 1.377 0.001
C16 . C11 . 1.414 0.001
C15 . C14 . 1.363 0.001
C17 . C16 . 1.365 0.001
C17 . C15 . 1.429 0.001
O20 . C15 . 1.364 0.001
O21 . C17 . 1.358 0.001
C22 . O20 . 1.427 0.001
C23 . O21 . 1.436 0.001
C23a . O21 . 1.436 0.001
C24 . C23 . 1.51 0.001
C24a . C23a . 1.51 0.001
C25 . C24 . 1.522 0.001
C25a . C24a . 1.522 0.001
N26 . C25 . 1.467 0.001
N26a . C25a . 1.467 0.001
C27 . N26 . 1.465 0.001
C27a . N26a . 1.465 0.001
C28 . N26 . 1.468 0.001
C28a . N26a . 1.468 0.001
C29 . C27 . 1.51 0.001
C29a . C27a . 1.51 0.001
C30 . C28 . 1.516 0.001
C30a . C28a . 1.516 0.001
N31 . C29 . 1.464 0.001
N31a . C29a . 1.464 0.001
N31 . C30 . 1.461 0.001
N31a . C30a . 1.461 0.001
C32 . N31 . 1.466 0.001
C32a . N31a . 1.466 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
C6 . O35 . C36 . 117.397 0.01
C5 . C6 . O35 . 116.594 0.01
C4 . C6 . O35 . 124.387 0.01
C4 . C6 . C5 . 119.019 0.01
C3 . C5 . C6 . 121.172 0.01
C2 . C4 . C6 . 120.711 0.01
C1 . C3 . C5 . 118.996 0.01
C1 . C2 . C4 . 118.819 0.01
N7 . C2 . C4 . 117.983 0.01
C2 . C1 . C3 . 121.257 0.01
N7 . C2 . C1 . 122.959 0.01
C8 . N7 . C2 . 126.641 0.01
C10 . C8 . N7 . 123.667 0.01
C9 . C8 . N7 . 119.883 0.01
C9 . C8 . C10 . 116.45 0.01
C18 . C10 . C8 . 123.795 0.01
C12 . C10 . C8 . 119.881 0.01
C11 . C9 . C8 . 118.468 0.01
C14 . C9 . C8 . 122.743 0.01
C12 . C10 . C18 . 116.319 0.01
N13 . C12 . C10 . 125.063 0.01
C14 . C9 . C11 . 118.694 0.01
N13 . C11 . C9 . 123.602 0.01
C16 . C11 . C9 . 119.323 0.01
C15 . C14 . C9 . 120.948 0.01
C11 . N13 . C12 . 116.24 0.01
C16 . C11 . N13 . 117.05 0.01
C17 . C16 . C11 . 121.056 0.01
C17 . C15 . C14 . 120.239 0.01
O20 . C15 . C14 . 125.379 0.01
C15 . C17 . C16 . 119.601 0.01
O21 . C17 . C16 . 125.533 0.01
O20 . C15 . C17 . 114.368 0.01
O21 . C17 . C15 . 114.866 0.01
C22 . O20 . C15 . 116.495 0.01
C23 . O21 . C17 . 117.273 0.01
C23a . O21 . C17 . 117.273 0.01
C24 . C23 . O21 . 106.129 0.01
C24a . C23a . O21 . 106.129 0.01
C25 . C24 . C23 . 111.502 0.01
C25a . C24a . C23a . 111.502 0.01
N26 . C25 . C24 . 112.301 0.01
N26a . C25a . C24a . 112.301 0.01
C27 . N26 . C25 . 111.79 0.01
C27a . N26a . C25a . 111.79 0.01
C28 . N26 . C25 . 110.216 0.01
C28a . N26a . C25a . 110.216 0.01
C28 . N26 . C27 . 108.608 0.01
C28a . N26a . C27a . 108.608 0.01
C29 . C27 . N26 . 110.601 0.01
C29a . C27a . N26a . 110.601 0.01
C30 . C28 . N26 . 110.109 0.01
C30a . C28a . N26a . 110.109 0.01
N31 . C29 . C27 . 111.243 0.01
N31a . C29a . C27a . 111.243 0.01
N31 . C30 . C28 . 110.705 0.01
N31a . C30a . C28a . 110.705 0.01
C30 . N31 . C29 . 108.411 0.01
C30a . N31a . C29a . 108.411 0.01
C32 . N31 . C29 . 110.026 0.01
C32a . N31a . C29a . 110.026 0.01
C32 . N31 . C30 . 110.654 0.01
C32a . N31a . C30a . 110.654 0.01

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7208(4) 0.6314(19) 1.1415(6) Uiso 0.042(3) 4 1 d . . .
C2 C 0.7297(3) 0.5889(8) 1.0403(4) Uiso 0.042(3) 4 1 d . . .
C3 C 0.6719(4) 0.5895(16) 1.1885(6) Uiso 0.042(3) 4 1 d . . .
C4 C 0.6875(3) 0.5092(19) 0.9838(5) Uiso 0.042(3) 4 1 d . . .
C5 C 0.6310(4) 0.509(2) 1.1318(10) Uiso 0.042(3) 4 1 d . . .
C6 C 0.6387(3) 0.4640(9) 1.0300(7) Uiso 0.042(3) 4 1 d . . .
N7 N 0.7817(3) 0.6076(11) 0.9940(4) Uiso 0.042(3) 4 1 d . . .
C8 C 0.7910(3) 0.6181(7) 0.8912(4) Uiso 0.042(3) 4 1 d . . .
C9 C 0.8412(3) 0.5532(8) 0.8514(4) Uiso 0.042(3) 4 1 d . . .
C10 C 0.7552(3) 0.6985(8) 0.8207(5) Uiso 0.042(3) 4 1 d . . .
C11 C 0.8525(3) 0.5826(8) 0.7469(3) Uiso 0.042(3) 4 1 d . . .
C12 C 0.7713(4) 0.7218(11) 0.7187(5) Uiso 0.042(3) 4 1 d . . .
N13 N 0.8164(4) 0.6617(12) 0.6794(4) Uiso 0.042(3) 4 1 d . . .
C14 C 0.8816(4) 0.4708(16) 0.9140(5) Uiso 0.042(3) 4 1 d . . .
C15 C 0.9312(3) 0.4253(10) 0.8756(4) Uiso 0.042(3) 4 1 d . . .
C16 C 0.9043(3) 0.5353(16) 0.7091(4) Uiso 0.042(3) 4 1 d . . .
C17 C 0.9438(3) 0.4641(10) 0.7720(4) Uiso 0.042(3) 4 1 d . . .
C18 C 0.7027(3) 0.7661(11) 0.8465(6) Uiso 0.042(3) 4 1 d . . .
O20 O 0.9715(4) 0.3386(17) 0.9277(6) Uiso 0.042(3) 4 1 d . . .
O21 O 0.9967(3) 0.4314(13) 0.7464(5) Uiso 0.042(3) 4 1 d . . .
C22 C 0.9644(7) 0.317(3) 1.0352(6) Uiso 0.042(3) 4 1 d . . .
C23 C 1.0059(5) 0.2870(16) 0.686(2) Uiso 0.072(6) 4 0.369(6) d . . .
C24 C 1.0524(11) 0.330(3) 0.6156(18) Uiso 0.072(6) 4 0.369(6) d . . .
C25 C 1.0487(9) 0.508(4) 0.5794(19) Uiso 0.072(6) 4 0.369(6) d . . .
N26 N 1.1032(9) 0.585(3) 0.5735(15) Uiso 0.072(6) 4 0.369(6) d . . .
C27 C 1.1004(12) 0.764(3) 0.589(2) Uiso 0.072(6) 4 0.369(6) d . . .
C28 C 1.1267(11) 0.554(3) 0.4729(19) Uiso 0.072(6) 4 0.369(6) d . . .
C29 C 1.1571(13) 0.841(3) 0.583(2) Uiso 0.072(6) 4 0.369(6) d . . .
C30 C 1.1838(10) 0.630(4) 0.468(2) Uiso 0.072(6) 4 0.369(6) d . . .
N31 N 1.1811(10) 0.808(3) 0.483(2) Uiso 0.072(6) 4 0.369(6) d . . .
C32 C 1.2364(11) 0.881(4) 0.479(3) Uiso 0.072(6) 4 0.369(6) d . . .
Cl33 Cl 0.7731(4) 0.7083(9) 1.2166(6) Uiso 0.044(3) 4 1 d . . .
Cl34 Cl 0.5711(3) 0.4938(12) 1.2009(5) Uiso 0.044(3) 4 1 d . . .
O35 O 0.5981(4) 0.3712(13) 0.9839(8) Uiso 0.042(3) 4 1 d . . .
C36 C 0.5850(9) 0.403(3) 0.8782(9) Uiso 0.042(3) 4 1 d . . .
H1c3 H 0.666687 0.616373 1.259323 Uiso 0.0502 4 1 d . . .
H1c4 H 0.692175 0.485291 0.912446 Uiso 0.0502 4 1 d . . .
H1c12 H 0.747373 0.786731 0.674384 Uiso 0.0502 4 1 d . . .
H1c14 H 0.874014 0.446793 0.98432 Uiso 0.0502 4 1 d . . .
H1c16 H 0.911883 0.553658 0.638055 Uiso 0.0502 4 1 d . . .
H1c22 H 0.992437 0.243438 1.062419 Uiso 0.0502 4 1 d . . .
H2c22 H 0.967452 0.421252 1.069352 Uiso 0.0502 4 1 d . . .
H3c22 H 0.928555 0.27024 1.04628 Uiso 0.0502 4 1 d . . .
H1c23 H 0.973077 0.262514 0.64485 Uiso 0.0863 4 0.5 d . . .
H2c23 H 1.017057 0.197376 0.729604 Uiso 0.0863 4 0.5 d . . .
H1c24 H 1.051105 0.257551 0.557119 Uiso 0.0863 4 0.5 d . . .
H2c24 H 1.087224 0.312066 0.651313 Uiso 0.0863 4 0.5 d . . .
H1c25 H 1.030075 0.512122 0.513198 Uiso 0.0863 4 0.5 d . . .
H2c25 H 1.026332 0.569804 0.62529 Uiso 0.0863 4 0.5 d . . .
H1c27 H 1.08582 0.786735 0.655318 Uiso 0.0863 4 0.5 d . . .
H2c27 H 1.076035 0.811934 0.537634 Uiso 0.0863 4 0.5 d . . .
H1c28 H 1.102988 0.600079 0.419886 Uiso 0.0863 4 0.5 d . . .
H2c28 H 1.129234 0.436738 0.462089 Uiso 0.0863 4 0.5 d . . .
H1c29 H 1.154509 0.957405 0.593004 Uiso 0.0863 4 0.5 d . . .
H2c29 H 1.181004 0.796801 0.636258 Uiso 0.0863 4 0.5 d . . .
H1c30 H 1.207607 0.582078 0.520497 Uiso 0.0863 4 0.5 d . . .
H2c30 H 1.199054 0.606204 0.40255 Uiso 0.0863 4 0.5 d . . .
H1c32 H 1.257768 0.823087 0.430159 Uiso 0.0863 4 0.5 d . . .
H2c32 H 1.233232 0.994974 0.459538 Uiso 0.0863 4 0.5 d . . .
H3c32 H 1.254377 0.873749 0.545964 Uiso 0.0863 4 0.5 d . . .
H1c36 H 0.567567 0.307712 0.847825 Uiso 0.0502 4 1 d . . .
H2c36 H 0.560384 0.495479 0.872548 Uiso 0.0502 4 1 d . . .
H3c36 H 0.618382 0.427121 0.843079 Uiso 0.0502 4 1 d . . .
C23a C 1.0045(4) 0.3301(18) 0.6576(11) Uiso 0.072(6) 4 0.631(6) d . . .
C24a C 1.0458(6) 0.420(2) 0.5933(7) Uiso 0.072(6) 4 0.631(6) d . . .
C25a C 1.1030(4) 0.342(2) 0.6038(14) Uiso 0.072(6) 4 0.631(6) d . . .
N26a N 1.1044(3) 0.1752(19) 0.5606(9) Uiso 0.072(6) 4 0.631(6) d . . .
C27a C 1.0792(6) 0.054(2) 0.6284(13) Uiso 0.072(6) 4 0.631(6) d . . .
C28a C 1.1617(4) 0.125(2) 0.5437(15) Uiso 0.072(6) 4 0.631(6) d . . .
C30a C 1.1630(7) -0.045(2) 0.4963(15) Uiso 0.072(6) 4 0.631(6) d . . .
N31a N 1.1383(7) -0.1663(19) 0.5640(13) Uiso 0.072(6) 4 0.631(6) d . . .
C32a C 1.1389(9) -0.331(2) 0.5176(19) Uiso 0.072(6) 4 0.631(6) d . . .
C29a C 1.0813(6) -0.116(2) 0.5821(15) Uiso 0.072(6) 4 0.631(6) d . . .
H1c23a H 0.97004 0.319633 0.619396 Uiso 0.0863 4 0.5 d . . .
H2c23a H 1.019512 0.225504 0.678764 Uiso 0.0863 4 0.5 d . . .
H1c25a H 1.129227 0.410414 0.570109 Uiso 0.0863 4 0.5 d . . .
H2c25a H 1.114459 0.338608 0.675057 Uiso 0.0863 4 0.5 d . . .
H1c27a H 1.041436 0.08434 0.639067 Uiso 0.0863 4 0.5 d . . .
H2c27a H 1.098705 0.054365 0.693868 Uiso 0.0863 4 0.5 d . . .
H1c28a H 1.182176 0.124528 0.608166 Uiso 0.0863 4 0.5 d . . .
H2c28a H 1.178561 0.20277 0.498597 Uiso 0.0863 4 0.5 d . . .
H1n7 H 0.810672 0.612999 1.03534 Uiso 0.0502 4 1 d . . .
H1c30a H 1.142937 -0.044065 0.431434 Uiso 0.0863 4 0.5 d . . .
H2c30a H 1.200555 -0.075754 0.484285 Uiso 0.0863 4 0.5 d . . .
H1c32a H 1.127062 -0.410771 0.566557 Uiso 0.0863 4 0.5 d . . .
H2c32a H 1.11432 -0.332843 0.458185 Uiso 0.0863 4 0.5 d . . .
H3c32a H 1.175755 -0.356631 0.497498 Uiso 0.0863 4 0.5 d . . .
H1c29a H 1.064589 -0.193493 0.62743 Uiso 0.0863 4 0.5 d . . .
H2c29a H 1.060223 -0.117426 0.518292 Uiso 0.0863 4 0.5 d . . .
H1c24a H 1.033399 0.417628 0.522486 Uiso 0.0863 4 0.5 d . . .
H2c24a H 1.047776 0.53312 0.614049 Uiso 0.0863 4 0.5 d . . .
N19 N 0.660517 0.820245 0.867233 Uiso 0.0418 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.386(11) ?
C1 C3 . . 1.391(13) ?
C1 Cl33 . . 1.695(13) ?
C2 C4 . . 1.397(12) ?
C2 N7 . . 1.422(9) ?
C3 C5 . . 1.381(16) ?
C3 H1c3 . . 0.96 ?
C4 C6 . . 1.390(11) ?
C4 H1c4 . . 0.96 ?
C5 C6 . . 1.392(16) ?
C6 O35 . . 1.361(12) ?
N7 C8 . . 1.367(7) ?
N7 Cl33 . . 3.026(10) ?
N7 H1n7 . . 0.87 ?
C8 C9 . . 1.437(9) ?
C8 C10 . . 1.402(9) ?
C9 C11 . . 1.417(7) ?
C9 C14 . . 1.419(12) ?
C10 C12 . . 1.408(9) ?
C10 C18 . . 1.435(10) ?
C11 N13 . . 1.377(10) ?
C11 C16 . . 1.414(11) ?
C12 N13 . . 1.315(12) ?
C12 H1c12 . . 0.96 ?
C14 C15 . . 1.364(12) ?
C14 H1c14 . . 0.96 ?
C15 C17 . . 1.429(8) ?
C15 O20 . . 1.364(13) ?
C16 C17 . . 1.365(11) ?
C16 H1c16 . . 0.96 ?
C17 O21 . . 1.359(10) ?
C18 N19 . . 1.15 ?
O20 C22 . . 1.427(12) ?
O21 C23 . . 1.44(2) ?
O21 C23a . . 1.436(17) ?
C22 H1c22 . . 0.96 ?
C22 H2c22 . . 0.96 ?
C22 H3c22 . . 0.96 ?
C23 C24 . . 1.51(3) ?
C23 H1c23 . . 0.96 ?
C23 H2c23 . . 0.96 ?
C23 C23a . . 0.50(3) ?
C23 H2c23a . . 0.6062 ?
C24 C25 . . 1.52(4) ?
C24 H1c24 . . 0.96 ?
C24 H2c24 . . 0.96 ?
C24 C23a . . 1.30(3) ?
C24 C24a . . 0.80(3) ?
C24 C25a . . 1.24(3) ?
C25 N26 . . 1.47(3) ?
C25 H1c25 . . 0.96 ?
C25 H2c25 . . 0.96 ?
C25 C24a . . 0.74(3) ?
C25 H2c24a . . 0.4963 ?
N26 C27 . . 1.47(3) ?
N26 C28 . . 1.47(3) ?
N26 C32a . 1_565 1.33(3) ?
N26 H1c32a . 1_565 0.5871 ?
C27 C29 . . 1.51(4) ?
C27 H1c27 . . 0.96 ?
C27 H2c27 . . 0.96 ?
C27 N31a . 1_565 1.13(3) ?
C27 C32a . 1_565 1.54(4) ?
C27 C29a . 1_565 1.08(3) ?
C28 C30 . . 1.52(4) ?
C28 H1c28 . . 0.96 ?
C28 H2c28 . . 0.96 ?
C28 C32a . 1_565 1.14(3) ?
C28 H2c32a . 1_565 0.986 ?
C29 N31 . . 1.46(4) ?
C29 H1c29 . . 0.96 ?
C29 H2c29 . . 0.96 ?
C29 C30a . 1_565 1.47(3) ?
C29 N31a . 1_565 0.51(4) ?
C30 N31 . . 1.46(4) ?
C30 H1c30 . . 0.96 ?
C30 H2c30 . . 0.96 ?
C30 C32a . 1_565 1.32(4) ?
C30 H3c32a . 1_565 0.4489 ?
N31 C32 . . 1.47(4) ?
N31 C30a . 1_565 1.28(3) ?
N31 N31a . 1_565 1.52(3) ?
C32 H1c32 . . 0.96 ?
C32 H2c32 . . 0.96 ?
C32 H3c32 . . 0.96 ?
C32 H2c30a . 1_565 0.9383 ?
O35 C36 . . 1.425(16) ?
C36 H1c36 . . 0.96 ?
C36 H2c36 . . 0.96 ?
C36 H3c36 . . 0.96 ?
H1c23 C23a . . 0.9471 ?
H1c23 H1c23a . . 0.573 ?
H2c23 H2c23a . . 0.7046 ?
H2c24 C25a . . 0.7758 ?
H2c24 H2c25a . . 0.7501 ?
H1c25 H1c24a . . 0.7798 ?
H2c25 H2c24a . . 0.6196 ?
H1c27 H1c29a . 1_565 0.6396 ?
H2c27 C29a . 1_565 0.8292 ?
H2c27 H2c29a . 1_565 0.7292 ?
H1c28 H2c32a . 1_565 0.7817 ?
C23a C24a . . 1.510(19) ?
C23a H1c23a . . 0.96 ?
C23a H2c23a . . 0.96 ?
C24a C25a . . 1.522(19) ?
C24a H1c24a . . 0.96 ?
C24a H2c24a . . 0.96 ?
C25a N26a . . 1.47(2) ?
C25a H1c25a . . 0.96 ?
C25a H2c25a . . 0.96 ?
N26a C27a . . 1.46(2) ?
N26a C28a . . 1.468(14) ?
C27a C29a . . 1.51(2) ?
C27a H1c27a . . 0.96 ?
C27a H2c27a . . 0.96 ?
C28a C30a . . 1.52(2) ?
C28a H1c28a . . 0.96 ?
C28a H2c28a . . 0.96 ?
C30a N31a . . 1.46(2) ?
C30a H1c30a . . 0.96 ?
C30a H2c30a . . 0.96 ?
N31a C32a . . 1.47(2) ?
N31a C29a . . 1.46(2) ?
C32a H1c32a . . 0.96 ?
C32a H2c32a . . 0.96 ?
C32a H3c32a . . 0.96 ?
C29a H1c29a . . 0.96 ?
C29a H2c29a . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C3 . . . 121.2(9) ?
C2 C1 Cl33 . . . 120.3(7) ?
C3 C1 Cl33 . . . 117.7(7) ?
C1 C2 C4 . . . 118.8(7) ?
C1 C2 N7 . . . 122.9(6) ?
C4 C2 N7 . . . 118.0(6) ?
C1 C3 C5 . . . 119.0(9) ?
C1 C3 H1c3 . . . 120.51 ?
C5 C3 H1c3 . . . 120.51 ?
C2 C4 C6 . . . 120.7(7) ?
C2 C4 H1c4 . . . 119.65 ?
C6 C4 H1c4 . . . 119.65 ?
C3 C5 C6 . . . 121.2(10) ?
C4 C6 C5 . . . 119.0(8) ?
C4 C6 O35 . . . 124.4(9) ?
C5 C6 O35 . . . 116.6(9) ?
C2 N7 C8 . . . 126.7(5) ?
C2 N7 Cl33 . . . 62.2(4) ?
C2 N7 H1n7 . . . 116.68 ?
C8 N7 Cl33 . . . 160.1(6) ?
C8 N7 H1n7 . . . 116.67 ?
Cl33 N7 H1n7 . . . 58.17 ?
N7 C8 C9 . . . 119.8(5) ?
N7 C8 C10 . . . 123.6(6) ?
C9 C8 C10 . . . 116.4(5) ?
C8 C9 C11 . . . 118.5(6) ?
C8 C9 C14 . . . 122.7(5) ?
C11 C9 C14 . . . 118.7(6) ?
C8 C10 C12 . . . 119.9(7) ?
C8 C10 C18 . . . 123.8(6) ?
C12 C10 C18 . . . 116.3(7) ?
C9 C11 N13 . . . 123.6(7) ?
C9 C11 C16 . . . 119.3(6) ?
N13 C11 C16 . . . 117.0(5) ?
C10 C12 N13 . . . 125.1(7) ?
C10 C12 H1c12 . . . 117.47 ?
N13 C12 H1c12 . . . 117.47 ?
C11 N13 C12 . . . 116.2(5) ?
C9 C14 C15 . . . 120.9(6) ?
C9 C14 H1c14 . . . 119.53 ?
C15 C14 H1c14 . . . 119.53 ?
C14 C15 C17 . . . 120.2(7) ?
C14 C15 O20 . . . 125.4(7) ?
C17 C15 O20 . . . 114.4(7) ?
C11 C16 C17 . . . 121.0(5) ?
C11 C16 H1c16 . . . 119.48 ?
C17 C16 H1c16 . . . 119.48 ?
C15 C17 C16 . . . 119.6(6) ?
C15 C17 O21 . . . 114.8(6) ?
C16 C17 O21 . . . 125.5(6) ?
C10 C18 N19 . . . 180 ?
C15 O20 C22 . . . 116.5(11) ?
C17 O21 C23 . . . 117.3(8) ?
C17 O21 C23a . . . 117.3(7) ?
C23 O21 C23a . . . 20.2(11) ?
O20 C22 H1c22 . . . 109.47 ?
O20 C22 H2c22 . . . 109.47 ?
O20 C22 H3c22 . . . 109.47 ?
H1c22 C22 H2c22 . . . 109.47 ?
H1c22 C22 H3c22 . . . 109.47 ?
H2c22 C22 H3c22 . . . 109.47 ?
O21 C23 C24 . . . 106.1(12) ?
O21 C23 H1c23 . . . 109.47 ?
O21 C23 H2c23 . . . 109.47 ?
O21 C23 C23a . . . 80(2) ?
O21 C23 H2c23a . . . 147.82 ?
C24 C23 H1c23 . . . 109.47 ?
C24 C23 H2c23 . . . 109.47 ?
C24 C23 C23a . . . 56(2) ?
C24 C23 H2c23a . . . 71.45 ?
H1c23 C23 H2c23 . . . 112.62 ?
H1c23 C23 C23a . . . 73.25 ?
H1c23 C23 H2c23a . . . 101.15 ?
H2c23 C23 C23a . . . 165.13 ?
H2c23 C23 H2c23a . . . 47.07 ?
C23a C23 H2c23a . . . 119.35 ?
C23 C24 C25 . . . 111.5(18) ?
C23 C24 H1c24 . . . 109.47 ?
C23 C24 H2c24 . . . 109.47 ?
C23 C24 C23a . . . 18.8(9) ?
C23 C24 C24a . . . 107(3) ?
C23 C24 C25a . . . 148(2) ?
C25 C24 H1c24 . . . 109.47 ?
C25 C24 H2c24 . . . 109.47 ?
C25 C24 C23a . . . 94.8(18) ?
C25 C24 C24a . . . 8.8(16) ?
C25 C24 C25a . . . 86.2(17) ?
H1c24 C24 H2c24 . . . 107.36 ?
H1c24 C24 C23a . . . 109.28 ?
H1c24 C24 C24a . . . 105.5 ?
H1c24 C24 C25a . . . 87.58 ?
H2c24 C24 C23a . . . 125.32 ?
H2c24 C24 C24a . . . 118.27 ?
H2c24 C24 C25a . . . 38.65 ?
C23a C24 C24a . . . 89(2) ?
C23a C24 C25a . . . 162(2) ?
C24a C24 C25a . . . 94(2) ?
C24 C25 N26 . . . 112(2) ?
C24 C25 H1c25 . . . 109.47 ?
C24 C25 H2c25 . . . 109.47 ?
C24 C25 C24a . . . 9.5(17) ?
C24 C25 H2c24a . . . 96.59 ?
N26 C25 H1c25 . . . 109.47 ?
N26 C25 H2c25 . . . 109.47 ?
N26 C25 C24a . . . 121(3) ?
N26 C25 H2c24a . . . 86.31 ?
H1c25 C25 H2c25 . . . 106.48 ?
H1c25 C25 C24a . . . 102.01 ?
H1c25 C25 H2c24a . . . 140.23 ?
H2c25 C25 C24a . . . 107.11 ?
H2c25 C25 H2c24a . . . 34.64 ?
C24a C25 H2c24a . . . 99.79 ?
C25 N26 C27 . . . 112(2) ?
C25 N26 C28 . . . 110.2(19) ?
C25 N26 C32a . . 1_565 148(2) ?
C25 N26 H1c32a . . 1_565 156.94 ?
C27 N26 C28 . . . 109(2) ?
C27 N26 C32a . . 1_565 66.8(17) ?
C27 N26 H1c32a . . 1_565 91.16 ?
C28 N26 C32a . . 1_565 47.6(15) ?
C28 N26 H1c32a . . 1_565 57.4 ?
C32a N26 H1c32a 1_565 . 1_565 39.91 ?
N26 C27 C29 . . . 111(2) ?
N26 C27 H1c27 . . . 109.47 ?
N26 C27 H2c27 . . . 109.47 ?
N26 C27 N31a . . 1_565 114(2) ?
N26 C27 C32a . . 1_565 52.5(14) ?
N26 C27 C29a . . 1_565 154(3) ?
C29 C27 H1c27 . . . 109.47 ?
C29 C27 H2c27 . . . 109.47 ?
C29 C27 N31a . . 1_565 15.2(15) ?
C29 C27 C32a . . 1_565 66.7(17) ?
C29 C27 C29a . . 1_565 91(2) ?
H1c27 C27 H2c27 . . . 108.32 ?
H1c27 C27 N31a . . 1_565 119.2 ?
H1c27 C27 C32a . . 1_565 152.1 ?
H1c27 C27 C29a . . 1_565 74.61 ?
H2c27 C27 N31a . . 1_565 94.66 ?
H2c27 C27 C32a . . 1_565 98.57 ?
H2c27 C27 C29a . . 1_565 47.54 ?
N31a C27 C32a 1_565 . 1_565 64.3(18) ?
N31a C27 C29a 1_565 . 1_565 83(2) ?
C32a C27 C29a 1_565 . 1_565 132(3) ?
N26 C28 C30 . . . 110(2) ?
N26 C28 H1c28 . . . 109.47 ?
N26 C28 H2c28 . . . 109.47 ?
N26 C28 C32a . . 1_565 60.0(19) ?
N26 C28 H2c32a . . 1_565 83.38 ?
C30 C28 H1c28 . . . 109.47 ?
C30 C28 H2c28 . . . 109.47 ?
C30 C28 C32a . . 1_565 58(2) ?
C30 C28 H2c32a . . 1_565 83.22 ?
H1c28 C28 H2c28 . . . 108.83 ?
H1c28 C28 C32a . . 1_565 100.5 ?
H1c28 C28 H2c32a . . 1_565 47.34 ?
H2c28 C28 C32a . . 1_565 150.65 ?
H2c28 C28 H2c32a . . 1_565 156.17 ?
C32a C28 H2c32a 1_565 . 1_565 53.16 ?
C27 C29 N31 . . . 111(2) ?
C27 C29 H1c29 . . . 109.47 ?
C27 C29 H2c29 . . . 109.47 ?
C27 C29 C30a . . 1_565 114(2) ?
C27 C29 N31a . . 1_565 35(3) ?
N31 C29 H1c29 . . . 109.47 ?
N31 C29 H2c29 . . . 109.47 ?
N31 C29 C30a . . 1_565 51.9(16) ?
N31 C29 N31a . . 1_565 86(4) ?
H1c29 C29 H2c29 . . . 107.64 ?
H1c29 C29 C30a . . 1_565 59.52 ?
H1c29 C29 N31a . . 1_565 96.39 ?
H2c29 C29 C30a . . 1_565 136.09 ?
H2c29 C29 N31a . . 1_565 143.99 ?
C30a C29 N31a 1_565 . 1_565 79(4) ?
C28 C30 N31 . . . 111(2) ?
C28 C30 H1c30 . . . 109.47 ?
C28 C30 H2c30 . . . 109.47 ?
C28 C30 C32a . . 1_565 46.7(15) ?
C28 C30 H3c32a . . 1_565 69.28 ?
N31 C30 H1c30 . . . 109.47 ?
N31 C30 H2c30 . . . 109.47 ?
N31 C30 C32a . . 1_565 69.8(18) ?
N31 C30 H3c32a . . 1_565 67.71 ?
H1c30 C30 H2c30 . . . 108.21 ?
H1c30 C30 C32a . . 1_565 103.58 ?
H1c30 C30 H3c32a . . 1_565 76.05 ?
H2c30 C30 C32a . . 1_565 145.97 ?
H2c30 C30 H3c32a . . 1_565 175.65 ?
C32a C30 H3c32a 1_565 . 1_565 30.48 ?
C29 N31 C30 . . . 108(2) ?
C29 N31 C32 . . . 110(2) ?
C29 N31 C30a . . 1_565 64.2(17) ?
C29 N31 N31a . . 1_565 19.7(14) ?
C30 N31 C32 . . . 111(2) ?
C30 N31 C30a . . 1_565 163(2) ?
C30 N31 N31a . . 1_565 105(2) ?
C32 N31 C30a . . 1_565 87(2) ?
C32 N31 N31a . . 1_565 128(2) ?
C30a N31 N31a 1_565 . 1_565 62.2(15) ?
N31 C32 H1c32 . . . 109.47 ?
N31 C32 H2c32 . . . 109.47 ?
N31 C32 H3c32 . . . 109.47 ?
N31 C32 H2c30a . . 1_565 45.79 ?
H1c32 C32 H2c32 . . . 109.47 ?
H1c32 C32 H3c32 . . . 109.47 ?
H1c32 C32 H2c30a . . 1_565 138.38 ?
H2c32 C32 H3c32 . . . 109.47 ?
H2c32 C32 H2c30a . . 1_565 66.18 ?
H3c32 C32 H2c30a . . 1_565 110.72 ?
C1 Cl33 N7 . . . 54.6(4) ?
C6 O35 C36 . . . 117.4(12) ?
O35 C36 H1c36 . . . 109.47 ?
O35 C36 H2c36 . . . 109.47 ?
O35 C36 H3c36 . . . 109.47 ?
H1c36 C36 H2c36 . . . 109.47 ?
H1c36 C36 H3c36 . . . 109.47 ?
H2c36 C36 H3c36 . . . 109.47 ?
C23 H1c23 C23a . . . 30.67 ?
C23 H1c23 H1c23a . . . 103.86 ?
C23a H1c23 H1c23a . . . 73.75 ?
C23 H2c23 H2c23a . . . 39.05 ?
C24 H2c24 C25a . . . 90.74 ?
C24 H2c24 H2c25a . . . 154.48 ?
C25a H2c24 H2c25a . . . 77.95 ?
C25 H1c25 H1c24a . . . 77.43 ?
C25 H2c25 H2c24a . . . 27.08 ?
C27 H1c27 H1c29a . . 1_565 81.37 ?
C27 H2c27 C29a . . 1_565 73.81 ?
C27 H2c27 H2c29a . . 1_565 149.53 ?
C29a H2c27 H2c29a 1_565 . 1_565 75.74 ?
C28 H1c28 H2c32a . . 1_565 68.07 ?
O21 C23a C23 . . . 80(3) ?
O21 C23a C24 . . . 118.9(13) ?
O21 C23a H1c23 . . . 110.3 ?
O21 C23a C24a . . . 106.1(11) ?
O21 C23a H1c23a . . . 109.47 ?
O21 C23a H2c23a . . . 109.47 ?
C23 C23a C24 . . . 105(2) ?
C23 C23a H1c23 . . . 76.09 ?
C23 C23a C24a . . . 135(2) ?
C23 C23a H1c23a . . . 110.39 ?
C23 C23a H2c23a . . . 33.39 ?
C24 C23a H1c23 . . . 130.29 ?
C24 C23a C24a . . . 32.0(12) ?
C24 C23a H1c23a . . . 123.57 ?
C24 C23a H2c23a . . . 77.5 ?
H1c23 C23a C24a . . . 136.24 ?
H1c23 C23a H1c23a . . . 34.96 ?
H1c23 C23a H2c23a . . . 80.37 ?
C24a C23a H1c23a . . . 109.47 ?
C24a C23a H2c23a . . . 109.47 ?
H1c23a C23a H2c23a . . . 112.62 ?
C24 C24a C25 . . . 162(3) ?
C24 C24a C23a . . . 59(2) ?
C24 C24a C25a . . . 55(2) ?
C24 C24a H1c24a . . . 112.67 ?
C24 C24a H2c24a . . . 139.9 ?
C25 C24a C23a . . . 132(2) ?
C25 C24a C25a . . . 109(2) ?
C25 C24a H1c24a . . . 79.16 ?
C25 C24a H2c24a . . . 30.62 ?
C23a C24a C25a . . . 111.5(12) ?
C23a C24a H1c24a . . . 109.47 ?
C23a C24a H2c24a . . . 109.47 ?
C25a C24a H1c24a . . . 109.47 ?
C25a C24a H2c24a . . . 109.47 ?
H1c24a C24a H2c24a . . . 107.36 ?
C24 C25a H2c24 . . . 50.61 ?
C24 C25a C24a . . . 31.6(12) ?
C24 C25a N26a . . . 90.4(13) ?
C24 C25a H1c25a . . . 140.59 ?
C24 C25a H2c25a . . . 97.7 ?
H2c24 C25a C24a . . . 74.56 ?
H2c24 C25a N26a . . . 91.93 ?
H2c24 C25a H1c25a . . . 153.51 ?
H2c24 C25a H2c25a . . . 49.83 ?
C24a C25a N26a . . . 112.3(11) ?
C24a C25a H1c25a . . . 109.47 ?
C24a C25a H2c25a . . . 109.47 ?
N26a C25a H1c25a . . . 109.47 ?
N26a C25a H2c25a . . . 109.47 ?
H1c25a C25a H2c25a . . . 106.48 ?
C25a N26a C27a . . . 111.8(12) ?
C25a N26a C28a . . . 110.2(10) ?
C27a N26a C28a . . . 108.6(13) ?
N26a C27a C29a . . . 110.6(14) ?
N26a C27a H1c27a . . . 109.47 ?
N26a C27a H2c27a . . . 109.47 ?
C29a C27a H1c27a . . . 109.47 ?
C29a C27a H2c27a . . . 109.47 ?
H1c27a C27a H2c27a . . . 108.32 ?
N26a C28a C30a . . . 110.1(12) ?
N26a C28a H1c28a . . . 109.47 ?
N26a C28a H2c28a . . . 109.47 ?
C30a C28a H1c28a . . . 109.47 ?
C30a C28a H2c28a . . . 109.47 ?
H1c28a C28a H2c28a . . . 108.82 ?
C29 C30a N31 1_545 . 1_545 63.9(18) ?
C29 C30a C28a 1_545 . . 105.1(17) ?
C29 C30a N31a 1_545 . . 20.2(14) ?
C29 C30a H1c30a 1_545 . . 128.45 ?
C29 C30a H2c30a 1_545 . . 94.44 ?
N31 C30a C28a 1_545 . . 156.1(19) ?
N31 C30a N31a 1_545 . . 66.9(15) ?
N31 C30a H1c30a 1_545 . . 93.06 ?
N31 C30a H2c30a 1_545 . . 53.76 ?
C28a C30a N31a . . . 110.7(15) ?
C28a C30a H1c30a . . . 109.47 ?
C28a C30a H2c30a . . . 109.47 ?
N31a C30a H1c30a . . . 109.47 ?
N31a C30a H2c30a . . . 109.47 ?
H1c30a C30a H2c30a . . . 108.21 ?
C27 N31a C29 1_545 . 1_545 129(4) ?
C27 N31a N31 1_545 . 1_545 135(2) ?
C27 N31a C30a 1_545 . . 149(2) ?
C27 N31a C32a 1_545 . . 71.6(18) ?
C27 N31a C29a 1_545 . . 47.0(16) ?
C29 N31a N31 1_545 . 1_545 74(4) ?
C29 N31a C30a 1_545 . . 81(4) ?
C29 N31a C32a 1_545 . . 106(4) ?
C29 N31a C29a 1_545 . . 136(4) ?
N31 N31a C30a 1_545 . . 51.0(13) ?
N31 N31a C32a 1_545 . . 64.6(15) ?
N31 N31a C29a 1_545 . . 144.8(17) ?
C30a N31a C32a . . . 110.7(16) ?
C30a N31a C29a . . . 108.4(14) ?
C32a N31a C29a . . . 110.0(15) ?
N26 C32a C27 1_545 . 1_545 60.7(16) ?
N26 C32a C28 1_545 . 1_545 72.4(19) ?
N26 C32a C30 1_545 . 1_545 134(2) ?
N26 C32a N31a 1_545 . . 102.8(19) ?
N26 C32a H1c32a 1_545 . . 23.1 ?
N26 C32a H2c32a 1_545 . . 92.11 ?
N26 C32a H3c32a 1_545 . . 131.35 ?
C27 C32a C28 1_545 . 1_545 125(2) ?
C27 C32a C30 1_545 . 1_545 160(2) ?
C27 C32a N31a 1_545 . . 44.1(13) ?
C27 C32a H1c32a 1_545 . . 74.76 ?
C27 C32a H2c32a 1_545 . . 97.16 ?
C27 C32a H3c32a 1_545 . . 148.9 ?
C28 C32a C30 1_545 . 1_545 76(2) ?
C28 C32a N31a 1_545 . . 163(2) ?
C28 C32a H1c32a 1_545 . . 72.82 ?
C28 C32a H2c32a 1_545 . . 55.28 ?
C28 C32a H3c32a 1_545 . . 84.78 ?
C30 C32a N31a 1_545 . . 116(2) ?
C30 C32a H1c32a 1_545 . . 115.37 ?
C30 C32a H2c32a 1_545 . . 95.76 ?
C30 C32a H3c32a 1_545 . . 13.72 ?
N31a C32a H1c32a . . . 109.47 ?
N31a C32a H2c32a . . . 109.47 ?
N31a C32a H3c32a . . . 109.47 ?
H1c32a C32a H2c32a . . . 109.47 ?
H1c32a C32a H3c32a . . . 109.47 ?
H2c32a C32a H3c32a . . . 109.47 ?
C27 C29a H2c27 1_545 . 1_545 58.66 ?
C27 C29a C27a 1_545 . . 144(2) ?
C27 C29a N31a 1_545 . . 50.1(17) ?
C27 C29a H1c29a 1_545 . . 63.02 ?
C27 C29a H2c29a 1_545 . . 106.06 ?
H2c27 C29a C27a 1_545 . . 156.63 ?
H2c27 C29a N31a 1_545 . . 79.33 ?
H2c27 C29a H1c29a 1_545 . . 84.87 ?
H2c27 C29a H2c29a 1_545 . . 47.41 ?
C27a C29a N31a . . . 111.2(13) ?
C27a C29a H1c29a . . . 109.47 ?
C27a C29a H2c29a . . . 109.47 ?
N31a C29a H1c29a . . . 109.47 ?
N31a C29a H2c29a . . . 109.47 ?
H1c29a C29a H2c29a . . . 107.64 ?
H1c23 H1c23a C23a . . . 71.28 ?
C23 H2c23a H2c23 . . . 93.88 ?
C23 H2c23a C23a . . . 27.26 ?
H2c23 H2c23a C23a . . . 120.88 ?
H2c24 H2c25a C25a . . . 52.22 ?
C32 H2c30a C30a 1_545 . . 171.41 ?
N26 H1c32a C32a 1_545 . . 116.98 ?
C28 H2c32a H1c28 1_545 . 1_545 64.58 ?
C28 H2c32a C32a 1_545 . . 71.55 ?
H1c28 H2c32a C32a 1_545 . . 136.12 ?
C30 H3c32a C32a 1_545 . . 135.8 ?
H1c27 H1c29a C29a 1_545 . . 99.65 ?
H2c27 H2c29a C29a 1_545 . . 56.84 ?
H1c25 H1c24a C24a . . . 99.16 ?
C25 H2c24a H2c25 . . . 118.28 ?
C25 H2c24a C24a . . . 49.58 ?
H2c25 H2c24a C24a . . . 119.46 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H1c4 C18 . . . 0.96 2.45 2.778(15) 99.71 ?
C14 H1c14 C22 . . . 0.96 2.50 2.803(19) 98.36 ?
C14 H1c14 N19 . . 2_647 0.96 2.36 3.2919 162.13 ?
C16 H1c16 C28 . . 3_766 0.96 1.90 2.57(3) 123.79 ?
C22 H2c22 O20 . . 3_767 0.96 2.44 3.23(3) 138.54 ?
C22 H3c22 N19 . . 2_647 0.96 2.50 3.3154 143.19 ?
C23 H2c23 C27a . . . 0.96 2.34 2.71(2) 102.28 ?
C24 H1c24 N26a . . . 0.96 1.45 1.93(3) 104.50 ?
C24 H1c24 C27a . . . 0.96 2.00 2.33(3) 97.60 ?
C24 H2c24 C25a . . . 0.96 0.78 1.24(3) 90.74 ?
C24 H2c24 C27a . . . 0.96 2.12 2.33(3) 90.23 ?
C25a H2c24 C23 . . . 0.78 2.04 2.65(2) 134.94 ?
C25a H2c24 C24 . . . 0.78 0.96 1.24(3) 90.74 ?
C25a H2c24 C23a . . . 0.78 2.01 2.506(15) 121.62 ?
C25a H2c24 C27a . . . 0.78 2.12 2.43(2) 104.06 ?
C25 H1c25 C25 . . 3_766 0.96 2.23 3.08(3) 148.33 ?
C25 H1c25 C24a . . 3_766 0.96 2.33 3.21(3) 151.60 ?
C24a H1c25 C25 . . 3_766 1.33 2.23 3.21(3) 126.94 ?
C24a H1c25 C24a . . 3_766 1.33 2.33 3.486(18) 143.10 ?
C25 H2c25 O21 . . . 0.96 2.08 2.62(3) 113.81 ?
C24a H2c25 C27 . . . 1.38 2.44 3.09(3) 104.65 ?
C27 H1c27 C27a . . 1_565 0.96 2.20 2.47(3) 94.16 ?
C29a H1c27 N26 1_565 . . 1.24 2.00 2.48(3) 97.16 ?
C29a H2c27 N26 1_565 . . 0.83 2.00 2.48(3) 116.24 ?
C29a H2c27 C32a 1_565 . 1_565 0.83 1.94 2.40(3) 114.40 ?
C28 H1c28 C16 . . 3_766 0.96 2.01 2.57(3) 114.82 ?
C28 H2c28 N13 . . 3_766 0.96 2.43 3.01(3) 118.26 ?
C28 H2c28 C16 . . 3_766 0.96 2.36 2.57(3) 91.25 ?
C28 H2c28 C25a . . . 0.96 2.12 2.50(3) 101.99 ?
C29 H1c29 N26a . . 1_565 0.96 2.18 3.01(3) 144.40 ?
C29 H1c29 C27a . . 1_565 0.96 2.05 2.64(3) 118.28 ?
C29 H1c29 C28a . . 1_565 0.96 1.52 2.37(3) 144.82 ?
C30a H1c29 C27 1_565 . . 1.28 2.04 2.50(3) 94.90 ?
C30a H1c29 C27a 1_565 . 1_565 1.28 2.05 2.82(2) 113.50 ?
C30a H1c29 C29a 1_565 . 1_565 1.28 1.87 2.37(2) 95.80 ?
N31a H1c29 N26a 1_565 . 1_565 1.14 2.18 2.89(2) 117.87 ?
N31a H1c29 C27a 1_565 . 1_565 1.14 2.05 2.45(2) 96.50 ?
N31a H1c29 C28a 1_565 . 1_565 1.14 1.52 2.45(2) 133.99 ?
C29 H2c29 C12 . . 4_565 0.96 2.41 3.27(3) 149.73 ?
C30 H1c30 C32 . . 2_746 0.96 2.12 2.86(4) 132.78 ?
C30 H2c30 N13 . . 3_766 0.96 2.44 3.05(3) 120.44 ?
C32 H2c32 C30 . . 2_756 0.96 2.45 2.86(4) 105.59 ?
C32 H2c32 C28a . . 1_565 0.96 2.33 2.83(3) 111.30 ?
C32 H3c32 C12 . . 4_565 0.96 2.40 3.31(4) 157.73 ?
C32 H3c32 N13 . . 4_565 0.96 2.28 3.21(3) 165.02 ?
C23 H2c23a C25a . . . 0.61 2.46 2.65(2) 101.44 ?
C23 H2c23a C27a . . . 0.61 2.12 2.71(2) 164.21 ?
C23a H2c23a C27a . . . 0.96 2.12 2.91(2) 138.14 ?
C25a H1c25a N26 . . . 0.96 1.55 2.01(3) 103.88 ?
C25a H1c25a C28 . . . 0.96 1.72 2.50(3) 135.97 ?
C25a H1c25a C32a . . 1_565 0.96 2.22 3.02(2) 139.80 ?
C27a H1c27a C23 . . . 0.96 1.96 2.71(2) 133.33 ?
C27a H1c27a C24 . . . 0.96 2.03 2.33(3) 95.58 ?
C27a H1c27a C23a . . . 0.96 2.20 2.91(2) 129.57 ?
C27a H2c27a C36 . . 4_555 0.96 2.46 3.27(2) 142.07 ?
N31 H2c30a C32 1_545 . 1_545 1.05 0.94 1.47(4) 94.57 ?
N31 H2c30a C28a 1_545 . . 1.05 2.05 2.74(3) 120.63 ?
C32 H2c30a C29 1_545 . 1_545 0.94 1.81 2.40(4) 117.84 ?
C32 H2c30a N31 1_545 . 1_545 0.94 1.05 1.47(4) 94.57 ?
C32 H2c30a C28a 1_545 . . 0.94 2.05 2.83(3) 139.32 ?
C32 H2c30a C30a 1_545 . . 0.94 0.96 1.89(3) 171.41 ?
C32 H2c30a N31a 1_545 . . 0.94 2.00 2.68(3) 127.83 ?
C30a H2c30a C30 . . 1_545 0.96 2.43 2.71(3) 96.39 ?
C30a H2c30a C32 . . 1_545 0.96 0.94 1.89(3) 171.41 ?
N26 H1c32a C28 1_545 . 1_545 0.59 1.25 1.47(3) 99.36 ?
N26 H1c32a C29 1_545 . 1_545 0.59 2.17 2.45(3) 111.17 ?
N26 H1c32a C30 1_545 . 1_545 0.59 1.94 2.45(3) 146.26 ?
N26 H1c32a N31 1_545 . 1_545 0.59 2.48 2.89(3) 129.78 ?
N26 H1c32a N31a 1_545 . . 0.59 2.00 2.19(3) 100.84 ?
N26 H1c32a C32a 1_545 . . 0.59 0.96 1.33(3) 116.98 ?
C28 H1c32a C25 1_545 . 1_545 1.25 2.02 2.41(4) 91.62 ?
C28 H1c32a N26 1_545 . 1_545 1.25 0.59 1.47(3) 99.36 ?
C28 H1c32a C27 1_545 . 1_545 1.25 1.59 2.38(4) 113.32 ?
C28 H1c32a C29 1_545 . 1_545 1.25 2.17 2.82(4) 107.59 ?
C28 H1c32a C24a 1_545 . 1_545 1.25 2.43 2.77(3) 91.62 ?
C28 H1c32a C25a 1_545 . 1_545 1.25 2.15 2.50(3) 90.62 ?
C28 H1c32a N31a 1_545 . . 1.25 2.00 2.58(3) 102.10 ?
C32a H1c32a C25 . . 1_545 0.96 2.02 2.69(3) 125.25 ?
C32a H1c32a N26 . . 1_545 0.96 0.59 1.33(3) 116.98 ?
C32a H1c32a C24a . . 1_545 0.96 2.43 3.21(3) 137.45 ?
C32a H1c32a C25a . . 1_545 0.96 2.15 3.02(2) 150.44 ?
C28 H2c32a C27 1_545 . 1_545 0.99 1.92 2.38(4) 105.78 ?
C28 H2c32a C29 1_545 . 1_545 0.99 2.36 2.82(4) 107.50 ?
C28 H2c32a N31 1_545 . 1_545 0.99 2.00 2.45(4) 105.39 ?
C28 H2c32a N31a 1_545 . . 0.99 2.00 2.58(3) 114.73 ?
C30 H3c32a N26 1_545 . 1_545 0.45 2.10 2.45(3) 137.68 ?
C30 H3c32a C27 1_545 . 1_545 0.45 2.42 2.82(4) 151.02 ?
C30 H3c32a C28 1_545 . 1_545 0.45 1.42 1.52(4) 93.53 ?
C30 H3c32a C29 1_545 . 1_545 0.45 2.01 2.37(4) 141.24 ?
C30 H3c32a N31 1_545 . 1_545 0.45 1.36 1.46(4) 94.45 ?
C30 H3c32a N31a 1_545 . . 0.45 2.00 2.37(3) 140.74 ?
C30 H3c32a C32a 1_545 . . 0.45 0.96 1.32(4) 135.80 ?
N31 H3c32a N26 1_545 . 1_545 1.36 2.10 2.89(3) 111.85 ?
N31 H3c32a C28 1_545 . 1_545 1.36 1.42 2.45(4) 123.78 ?
N31 H3c32a C30 1_545 . 1_545 1.36 0.45 1.46(4) 94.45 ?
C32a H3c32a C30 . . 1_545 0.96 0.45 1.32(4) 135.80 ?
C32a H3c32a C32 . . 1_545 0.96 2.44 2.97(4) 114.85 ?
C27 H1c29a C27a 1_545 . . 1.07 2.04 2.47(3) 100.17 ?
C29a H1c29a N26 . . 1_545 0.96 2.15 2.48(3) 98.58 ?
C25 H1c24a C25 . . 3_766 1.10 2.43 3.08(3) 117.01 ?
C24a H1c24a C25 . . 3_766 0.96 2.43 3.21(3) 138.09 ?
C25 H2c24a O21 . . . 0.50 2.31 2.62(3) 124.83 ?
C25 H2c24a C23 . . . 0.50 2.44 2.51(3) 92.25 ?
C25 H2c24a C27 . . . 0.50 2.29 2.43(4) 99.68 ?
C24a H2c24a N26 . . . 0.96 1.52 1.96(3) 101.98 ?
C24a H2c24a C27 . . . 0.96 2.29 3.09(3) 140.02 ?


#=======================================================================

# 11. POWDER PROFILE

loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
_pd_proc_ls_weight
1 3.0339 20210.00 19949.40 142.00
2 3.0470 19694.00 19734.90 140.00
3 3.0602 19719.00 19525.50 140.00
4 3.0733 19290.00 19321.40 139.00
5 3.0864 18918.00 19122.20 138.00
6 3.0996 19102.00 18927.90 138.00
7 3.1127 18585.00 18738.30 136.00
8 3.1258 18409.00 18553.30 136.00
9 3.1389 18295.00 18372.70 135.00
10 3.1521 18188.00 18196.60 135.00
11 3.1652 17887.00 18024.60 134.00
12 3.1783 17697.00 17856.80 133.00
13 3.1915 17490.00 17693.00 132.00
14 3.2046 17325.00 17533.10 132.00
15 3.2177 17348.00 17376.90 132.00
16 3.2309 17161.00 17224.50 131.00
17 3.2440 17233.00 17075.70 131.00
18 3.2571 17063.00 16930.40 131.00
19 3.2702 16795.00 16788.40 130.00
20 3.2834 16783.00 16649.80 130.00
21 3.2965 16407.00 16514.40 128.00
22 3.3096 16517.00 16382.10 129.00
23 3.3228 16156.00 16252.90 127.00
24 3.3359 16093.00 16126.70 127.00
25 3.3490 15952.00 16003.30 126.00
26 3.3622 16084.00 15882.80 127.00
27 3.3753 15581.00 15764.90 125.00
28 3.3884 15671.00 15649.80 125.00
29 3.4015 15432.00 15537.20 124.00
30 3.4147 15662.00 15427.20 125.00
31 3.4278 15293.00 15319.60 124.00
32 3.4409 15263.00 15214.40 124.00
33 3.4541 15152.00 15111.60 123.00
34 3.4672 15072.00 15011.00 123.00
35 3.4803 14792.00 14912.60 122.00
36 3.4935 14890.00 14816.30 122.00
37 3.5066 14853.00 14722.20 122.00
38 3.5197 14875.00 14630.10 122.00
39 3.5329 14628.00 14539.90 121.00
40 3.5460 14430.00 14451.70 120.00
41 3.5591 14395.00 14365.40 120.00
42 3.5722 14210.00 14280.90 119.00
43 3.5854 14150.00 14198.20 119.00
44 3.5985 14232.00 14117.20 119.00
45 3.6116 13929.00 14038.00 118.00
46 3.6248 13994.00 13960.30 118.00
47 3.6379 14104.00 13884.30 119.00
48 3.6510 13635.00 13809.90 117.00
49 3.6642 13830.00 13736.90 118.00
50 3.6773 13739.00 13665.50 117.00
51 3.6904 13761.00 13595.50 117.00
52 3.7035 13576.00 13526.90 117.00
53 3.7167 13440.00 13459.70 116.00
54 3.7298 13209.00 13393.90 115.00
55 3.7429 13230.00 13329.30 115.00
56 3.7561 13424.00 13266.10 116.00
57 3.7692 13137.00 13204.10 115.00
58 3.7823 13143.00 13143.30 115.00
59 3.7955 13123.00 13083.60 115.00
60 3.8086 12967.00 13025.20 114.00
61 3.8217 12969.00 12967.80 114.00
62 3.8348 12856.00 12911.60 113.00
63 3.8480 12847.00 12856.50 113.00
64 3.8611 12971.00 12802.30 114.00
65 3.8742 12886.00 12749.20 114.00
66 3.8874 12698.00 12697.20 113.00
67 3.9005 12827.00 12646.00 113.00
68 3.9136 12803.00 12595.90 113.00
69 3.9268 12682.00 12546.70 113.00
70 3.9399 12520.00 12498.30 112.00
71 3.9530 12589.00 12450.90 112.00
72 3.9662 12467.00 12404.30 112.00
73 3.9793 12364.00 12358.60 111.00
74 3.9924 12581.00 12313.70 112.00
75 4.0055 12275.00 12269.70 111.00
76 4.0187 12189.00 12226.40 110.00
77 4.0318 12207.00 12183.80 110.00
78 4.0449 12266.00 12142.10 111.00
79 4.0581 12157.00 12101.10 110.00
80 4.0712 11857.00 12060.80 109.00
81 4.0843 12179.00 12021.20 110.00
82 4.0975 12073.00 11982.30 110.00
83 4.1106 11772.00 11944.10 108.00
84 4.1237 12047.00 11906.50 110.00
85 4.1368 11778.00 11869.60 109.00
86 4.1500 11771.00 11833.30 108.00
87 4.1631 11822.00 11797.70 109.00
88 4.1762 11771.00 11762.70 108.00
89 4.1894 11610.00 11728.20 108.00
90 4.2025 11814.00 11694.30 109.00
91 4.2156 11478.00 11661.10 107.00
92 4.2288 11476.00 11628.30 107.00
93 4.2419 11445.00 11596.10 107.00
94 4.2550 11239.00 11564.50 106.00
95 4.2681 11401.00 11533.40 107.00
96 4.2813 11358.00 11502.80 107.00
97 4.2944 11101.00 11472.70 105.00
98 4.3075 11606.00 11443.10 108.00
99 4.3207 11320.00 11414.00 106.00
100 4.3338 11249.00 11385.30 106.00
101 4.3469 11244.00 11357.10 106.00
102 4.3601 11322.00 11329.40 106.00
103 4.3732 11029.00 11302.20 105.00
104 4.3863 11312.00 11275.30 106.00
105 4.3995 11166.00 11248.90 106.00
106 4.4126 11152.00 11223.00 106.00
107 4.4257 11163.00 11197.40 106.00
108 4.4388 11046.00 11172.30 105.00
109 4.4520 11132.00 11147.50 106.00
110 4.4651 10951.00 11123.20 105.00
111 4.4782 10917.00 11099.20 104.00
112 4.4914 11144.00 11075.60 106.00
113 4.5045 11090.00 11052.40 105.00
114 4.5176 10855.00 11029.60 104.00
115 4.5308 10840.00 11007.10 104.00
116 4.5439 10764.00 10984.90 104.00
117 4.5570 11000.00 10963.10 105.00
118 4.5701 10893.00 10941.70 104.00
119 4.5833 11026.00 10920.60 105.00
120 4.5964 10939.00 10899.80 105.00
121 4.6095 10797.00 10879.30 104.00
122 4.6227 11046.00 10859.10 105.00
123 4.6358 10876.00 10839.30 104.00
124 4.6489 10949.00 10819.70 105.00
125 4.6621 10780.00 10800.50 104.00
126 4.6752 10806.00 10781.50 104.00
127 4.6883 10652.00 10762.90 103.00
128 4.7014 10702.00 10744.50 103.00
129 4.7146 10817.00 10726.40 104.00
130 4.7277 10606.00 10708.50 103.00
131 4.7408 10685.00 10691.00 103.00
132 4.7540 10820.00 10673.70 104.00
133 4.7671 10529.00 10656.60 103.00
134 4.7802 10670.00 10639.90 103.00
135 4.7934 10502.00 10623.30 102.00
136 4.8065 10598.00 10607.00 103.00
137 4.8196 10671.00 10591.00 103.00
138 4.8328 10563.00 10575.10 103.00
139 4.8459 10654.00 10559.60 103.00
140 4.8590 10715.00 10544.20 104.00
141 4.8721 10480.00 10529.10 102.00
142 4.8853 10565.00 10514.10 103.00
143 4.8984 10607.00 10499.50 103.00
144 4.9115 10491.00 10485.00 102.00
145 4.9247 10510.00 10470.70 103.00
146 4.9378 10353.00 10456.60 102.00
147 4.9509 10413.00 10442.70 102.00
148 4.9641 10295.00 10429.10 101.00
149 4.9772 10358.00 10415.60 102.00
150 4.9903 10404.00 10402.30 102.00
151 5.0034 10650.00 10389.20 103.00
152 5.0166 10506.00 10376.20 102.00
153 5.0297 10257.00 10363.50 101.00
154 5.0428 10307.00 10350.90 102.00
155 5.0560 10466.00 10338.50 102.00
156 5.0691 10205.00 10326.30 101.00
157 5.0822 10540.00 10314.20 103.00
158 5.0954 10345.00 10302.30 102.00
159 5.1085 10427.00 10290.60 102.00
160 5.1216 10180.00 10279.00 101.00
161 5.1347 10229.00 10267.50 101.00
162 5.1479 10451.00 10256.20 102.00
163 5.1610 10426.00 10245.10 102.00
164 5.1741 10231.00 10234.10 101.00
165 5.1873 10110.00 10223.30 101.00
166 5.2004 10293.00 10212.50 101.00
167 5.2135 10289.00 10202.00 101.00
168 5.2267 10279.00 10191.50 101.00
169 5.2398 10209.00 10181.20 101.00
170 5.2529 10188.00 10171.00 101.00
171 5.2660 10224.00 10160.90 101.00
172 5.2792 10316.00 10151.00 102.00
173 5.2923 10109.00 10141.20 101.00
174 5.3054 10219.00 10131.40 101.00
175 5.3186 10110.00 10121.80 101.00
176 5.3317 9912.00 10112.40 100.00
177 5.3448 10206.00 10103.00 101.00
178 5.3580 10234.00 10093.70 101.00
179 5.3711 10181.00 10084.50 101.00
180 5.3842 10092.00 10075.50 100.00
181 5.3974 10203.00 10066.50 101.00
182 5.4105 9924.00 10057.60 100.00
183 5.4236 9944.00 10048.90 100.00
184 5.4367 10033.00 10040.20 100.00
185 5.4499 10101.00 10031.60 101.00
186 5.4630 9865.00 10023.10 99.00
187 5.4761 10188.00 10014.60 101.00
188 5.4893 10164.00 10006.30 101.00
189 5.5024 9859.00 9998.05 99.00
190 5.5155 9926.00 9989.87 100.00
191 5.5287 9948.00 9981.76 100.00
192 5.5418 9920.00 9973.74 100.00
193 5.5549 9943.00 9965.78 100.00
194 5.5680 9910.00 9957.90 100.00
195 5.5812 9952.00 9950.08 100.00
196 5.5943 9825.00 9942.33 99.00
197 5.6074 9997.00 9934.65 100.00
198 5.6206 9995.00 9927.02 100.00
199 5.6337 10009.00 9919.46 100.00
200 5.6468 9922.00 9911.96 100.00
201 5.6600 10084.00 9904.52 100.00
202 5.6731 10026.00 9897.13 100.00
203 5.6862 9751.00 9889.80 99.00
204 5.6993 9783.00 9882.52 99.00
205 5.7125 9967.00 9875.29 100.00
206 5.7256 9803.00 9868.11 99.00
207 5.7387 9792.00 9860.97 99.00
208 5.7519 9870.00 9853.88 99.00
209 5.7650 9874.00 9846.84 99.00
210 5.7781 9781.00 9839.84 99.00
211 5.7913 9831.00 9832.88 99.00
212 5.8044 9819.00 9825.96 99.00
213 5.8175 9844.00 9819.08 99.00
214 5.8307 9877.00 9812.24 99.00
215 5.8438 9876.00 9805.43 99.00
216 5.8569 9926.00 9798.65 100.00
217 5.8700 9761.00 9791.91 99.00
218 5.8832 9705.00 9785.20 99.00
219 5.8963 9708.00 9778.52 99.00
220 5.9094 9870.00 9771.87 99.00
221 5.9226 9754.00 9765.25 99.00
222 5.9357 10003.00 9758.65 100.00
223 5.9488 9901.00 9752.08 100.00
224 5.9620 9864.00 9745.53 99.00
225 5.9751 9700.00 9739.00 98.00
226 5.9882 9730.00 9732.50 99.00
227 6.0013 9882.00 9726.02 99.00
228 6.0145 9687.00 9719.56 98.00
229 6.0276 9933.00 9713.11 100.00
230 6.0407 9805.00 9706.69 99.00
231 6.0539 9718.00 9700.28 99.00
232 6.0670 9533.00 9693.88 98.00
233 6.0801 9779.00 9687.51 99.00
234 6.0933 9843.00 9681.14 99.00
235 6.1064 9854.00 9783.34 99.00
236 6.1195 9796.00 9834.44 99.00
237 6.1326 9774.00 9834.77 99.00
238 6.1458 9674.00 9835.51 98.00
239 6.1589 9763.00 9836.71 99.00
240 6.1720 9854.00 9838.39 99.00
241 6.1852 9772.00 9840.61 99.00
242 6.1983 9612.00 9843.40 98.00
243 6.2114 9695.00 9846.81 98.00
244 6.2246 9790.00 9850.91 99.00
245 6.2377 9533.00 9855.75 98.00
246 6.2508 9753.00 9861.42 99.00
247 6.2640 9729.00 9867.98 99.00
248 6.2771 9621.00 9875.53 98.00
249 6.2902 9798.00 9884.17 99.00
250 6.3033 9787.00 9894.02 99.00
251 6.3165 9771.00 9905.21 99.00
252 6.3296 9739.00 9917.89 99.00
253 6.3427 9592.00 9932.25 98.00
254 6.3559 9717.00 9948.47 99.00
255 6.3690 9696.00 9966.79 98.00
256 6.3821 9810.00 9987.48 99.00
257 6.3953 9767.00 10010.90 99.00
258 6.4084 9731.00 10037.30 99.00
259 6.4215 10020.00 10067.20 100.00
260 6.4346 9974.00 10101.10 100.00
261 6.4478 10095.00 10139.60 100.00
262 6.4609 10026.00 10183.50 100.00
263 6.4740 10401.00 10233.60 102.00
264 6.4872 10527.00 10291.10 103.00
265 6.5003 10480.00 10357.50 102.00
266 6.5134 10565.00 10435.10 103.00
267 6.5266 11079.00 10526.80 105.00
268 6.5397 11200.00 10637.60 106.00
269 6.5528 11568.00 10775.20 108.00
270 6.5659 11643.00 10951.60 108.00
271 6.5791 12241.00 11185.50 111.00
272 6.5922 12793.00 11503.90 113.00
273 6.6053 13145.00 11943.20 115.00
274 6.6185 14441.00 12571.40 120.00
275 6.6316 15330.00 13403.90 124.00
276 6.6447 16188.00 14491.30 127.00
277 6.6579 17659.00 15904.60 133.00
278 6.6710 19586.00 17750.50 140.00
279 6.6841 21803.00 20238.00 148.00
280 6.6973 24935.00 23670.00 158.00
281 6.7104 28750.00 28255.90 170.00
282 6.7235 33216.00 33876.10 182.00
283 6.7366 39493.00 40363.00 199.00
284 6.7498 48438.00 48571.70 220.00
285 6.7629 59830.00 60843.20 245.00
286 6.7760 74692.00 78248.80 273.00
287 6.7892 89252.00 95519.70 299.00
288 6.8023 95630.00 102446.00 309.00
289 6.8154 87624.00 93679.20 296.00
290 6.8286 70244.00 73436.60 265.00
291 6.8417 49997.00 50726.40 224.00
292 6.8548 32575.00 32482.10 180.00
293 6.8679 21627.00 20903.40 147.00
294 6.8811 15740.00 14816.10 125.00
295 6.8942 13177.00 12089.80 115.00
296 6.9073 12057.00 11066.00 110.00
297 6.9205 11009.00 10803.70 105.00
298 6.9336 10815.00 10836.80 104.00
299 6.9467 10345.00 10942.20 102.00
300 6.9599 10238.00 11020.20 101.00
301 6.9730 10072.00 11038.60 100.00
302 6.9861 9889.00 11000.30 99.00
303 6.9992 9955.00 10922.20 100.00
304 7.0124 9861.00 10823.40 99.00
305 7.0255 10073.00 10719.10 100.00
306 7.0386 10044.00 10619.70 100.00
307 7.0518 9652.00 10531.30 98.00
308 7.0649 9759.00 10457.20 99.00
309 7.0780 9651.00 10399.80 98.00
310 7.0912 9694.00 10361.20 98.00
311 7.1043 9687.00 10344.70 98.00
312 7.1174 9895.00 10355.30 99.00
313 7.1305 10107.00 10399.90 101.00
314 7.1437 10208.00 10487.10 101.00
315 7.1568 10210.00 10626.10 101.00
316 7.1699 10567.00 10826.90 103.00
317 7.1831 10723.00 11103.90 104.00
318 7.1962 11144.00 11484.90 106.00
319 7.2093 11476.00 12021.50 107.00
320 7.2225 12538.00 12779.00 112.00
321 7.2356 13061.00 13793.70 114.00
322 7.2487 14138.00 15044.70 119.00
323 7.2619 15787.00 16548.90 126.00
324 7.2750 17731.00 18553.80 133.00
325 7.2881 20377.00 21469.60 143.00
326 7.3012 24198.00 25144.60 156.00
327 7.3144 27192.00 28116.00 165.00
328 7.3275 27851.00 28532.30 167.00
329 7.3406 25054.00 25929.30 158.00
330 7.3538 21360.00 21511.40 146.00
331 7.3669 16902.00 17018.10 130.00
332 7.3800 13078.00 13582.30 114.00
333 7.3932 11137.00 11452.40 106.00
334 7.4063 10186.00 10334.60 101.00
335 7.4194 9671.00 9822.38 98.00
336 7.4325 9437.00 9616.61 97.00
337 7.4457 9353.00 9548.98 97.00
338 7.4588 9417.00 9535.17 97.00
339 7.4719 9185.00 9534.50 96.00
340 7.4851 9438.00 9426.41 97.00
341 7.4982 9178.00 9362.91 96.00
342 7.5113 9185.00 9342.71 96.00
343 7.5245 9286.00 9315.68 96.00
344 7.5376 9048.00 9285.23 95.00
345 7.5507 9051.00 9254.02 95.00
346 7.5638 9196.00 9223.78 96.00
347 7.5770 9157.00 9195.40 96.00
348 7.5901 9116.00 9169.22 95.00
349 7.6032 8927.00 9145.24 94.00
350 7.6164 8975.00 9123.30 95.00
351 7.6295 9276.00 9103.18 96.00
352 7.6426 8873.00 9084.66 94.00
353 7.6558 9144.00 9067.51 96.00
354 7.6689 9010.00 9051.56 95.00
355 7.6820 8962.00 9036.65 95.00
356 7.6952 8977.00 9022.63 95.00
357 7.7083 8905.00 9009.41 94.00
358 7.7214 8971.00 8996.88 95.00
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810 13.6563 8265.00 8252.59 91.00
811 13.6694 8085.00 8151.61 90.00
812 13.6826 8139.00 8070.67 90.00
813 13.6957 8053.00 8011.82 90.00
814 13.7088 8064.00 7971.87 90.00
815 13.7220 8029.00 7945.70 90.00
816 13.7351 7894.00 7928.50 89.00
817 13.7482 8048.00 7916.72 90.00
818 13.7613 8026.00 7908.10 90.00
819 13.7745 7925.00 7901.33 89.00
820 13.7876 7971.00 7895.67 89.00
821 13.8007 7868.00 7890.74 89.00
822 13.8139 7931.00 7886.35 89.00
823 13.8270 7973.00 7882.39 89.00
824 13.8401 7852.00 7878.84 89.00
825 13.8533 7924.00 7875.66 89.00
826 13.8664 7901.00 7872.85 89.00
827 13.8795 7821.00 7871.59 88.00
828 13.8926 7979.00 7869.47 89.00
829 13.9058 7929.00 7868.25 89.00
830 13.9189 8049.00 7886.33 90.00
831 13.9320 7938.00 7885.74 89.00
832 13.9452 7791.00 7885.42 88.00
833 13.9583 7838.00 7895.13 89.00
834 13.9714 7898.00 7895.63 89.00
835 13.9846 8039.00 7896.38 90.00
836 13.9977 7856.00 7897.36 89.00
837 14.0108 7958.00 7898.56 89.00
838 14.0239 7949.00 7899.99 89.00
839 14.0371 8142.00 7901.63 90.00
840 14.0502 8133.00 7903.49 90.00
841 14.0633 7963.00 7904.75 89.00
842 14.0765 7995.00 7907.08 89.00
843 14.0896 8036.00 7909.64 90.00
844 14.1027 7999.00 7912.03 89.00
845 14.1159 8015.00 7915.08 90.00
846 14.1290 8160.00 7925.75 90.00
847 14.1421 7958.00 7929.56 89.00
848 14.1553 8068.00 7933.67 90.00
849 14.1684 8134.00 7941.75 90.00
850 14.1815 8066.00 7946.63 90.00
851 14.1946 7977.00 7943.60 89.00
852 14.2078 7939.00 7949.50 89.00
853 14.2209 8080.00 7951.64 90.00
854 14.2340 7914.00 7958.53 89.00
855 14.2472 8001.00 7965.92 89.00
856 14.2603 8075.00 7973.84 90.00
857 14.2734 8047.00 7982.37 90.00
858 14.2866 8046.00 7991.56 90.00
859 14.2997 8143.00 8001.51 90.00
860 14.3128 8018.00 8012.30 90.00
861 14.3259 7981.00 8024.06 89.00
862 14.3391 8067.00 8036.92 90.00
863 14.3522 8084.00 8051.04 90.00
864 14.3653 8197.00 8065.81 91.00
865 14.3785 8040.00 8083.18 90.00
866 14.3916 8076.00 8102.64 90.00
867 14.4047 8102.00 8124.26 90.00
868 14.4179 8172.00 8149.52 90.00
869 14.4310 8095.00 8178.91 90.00
870 14.4441 8353.00 8213.70 91.00
871 14.4572 8217.00 8281.59 91.00
872 14.4704 8149.00 8333.86 90.00
873 14.4835 8230.00 8398.60 91.00
874 14.4966 8330.00 8492.50 91.00
875 14.5098 8337.00 8594.89 91.00
876 14.5229 8513.00 8724.21 92.00
877 14.5360 8556.00 8888.78 92.00
878 14.5492 8724.00 9101.17 93.00
879 14.5623 9025.00 9381.81 95.00
880 14.5754 9289.00 9762.69 96.00
881 14.5885 9754.00 10289.30 99.00
882 14.6017 10601.00 11015.50 103.00
883 14.6148 11441.00 11992.40 107.00
884 14.6279 12983.00 13254.90 114.00
885 14.6411 14776.00 14809.80 122.00
886 14.6542 16665.00 16619.00 129.00
887 14.6673 18987.00 18521.00 138.00
888 14.6805 20898.00 20094.20 145.00
889 14.6936 21745.00 20781.70 147.00
890 14.7067 21331.00 20395.90 146.00
891 14.7199 19870.00 19118.00 141.00
892 14.7330 18209.00 17262.20 135.00
893 14.7461 15424.00 15204.30 124.00
894 14.7592 13344.00 13313.20 116.00
895 14.7724 11593.00 11827.50 108.00
896 14.7855 10641.00 10807.90 103.00
897 14.7986 9956.00 10210.70 100.00
898 14.8118 9725.00 9954.14 99.00
899 14.8249 9768.00 9959.55 99.00
900 14.8380 9891.00 10169.70 99.00
901 14.8512 10461.00 10550.70 102.00
902 14.8643 10808.00 11084.50 104.00
903 14.8774 11270.00 11773.20 106.00
904 14.8905 11921.00 12477.70 109.00
905 14.9037 12559.00 13035.10 112.00
906 14.9168 12836.00 13253.30 113.00
907 14.9299 12716.00 13061.00 113.00
908 14.9431 12388.00 12558.70 111.00
909 14.9562 11848.00 11856.10 109.00
910 14.9693 11063.00 11093.40 105.00
911 14.9825 10354.00 10408.60 102.00
912 14.9956 9830.00 9879.11 99.00
913 15.0087 9484.00 9520.52 97.00
914 15.0218 9107.00 9312.50 95.00
915 15.0350 9118.00 9221.66 95.00
916 15.0481 9053.00 9216.72 95.00
917 15.0612 8867.00 9275.77 94.00
918 15.0744 8998.00 9387.48 95.00
919 15.0875 8915.00 9549.77 94.00
920 15.1006 9123.00 9769.72 96.00
921 15.1138 9304.00 10066.10 96.00
922 15.1269 9578.00 10474.50 98.00
923 15.1400 10000.00 11049.00 100.00
924 15.1532 10714.00 11857.80 104.00
925 15.1663 11649.00 12979.90 108.00
926 15.1794 13405.00 14458.60 116.00
927 15.1925 15298.00 16349.60 124.00
928 15.2057 18484.00 18654.90 136.00
929 15.2188 21770.00 21193.50 148.00
930 15.2319 25508.00 23442.30 160.00
931 15.2451 27587.00 24648.80 166.00
932 15.2582 27629.00 24456.20 166.00
933 15.2713 26167.00 23086.20 162.00
934 15.2845 23375.00 20898.60 153.00
935 15.2976 19315.00 18314.00 139.00
936 15.3107 15989.00 15825.60 126.00
937 15.3238 13638.00 13785.70 117.00
938 15.3370 11781.00 12318.70 109.00
939 15.3501 10866.00 11394.80 104.00
940 15.3632 10525.00 10914.80 103.00
941 15.3764 10237.00 10775.00 101.00
942 15.3895 10438.00 10902.40 102.00
943 15.4026 10960.00 11263.10 105.00
944 15.4158 11579.00 11851.30 108.00
945 15.4289 12344.00 12674.90 111.00
946 15.4420 13473.00 13747.90 116.00
947 15.4551 14936.00 15055.00 122.00
948 15.4683 16550.00 16459.30 129.00
949 15.4814 18162.00 17689.00 135.00
950 15.4945 19187.00 18332.50 139.00
951 15.5077 19403.00 18251.90 139.00
952 15.5208 18636.00 17627.20 137.00
953 15.5339 17316.00 16660.90 132.00
954 15.5471 15935.00 15612.90 126.00
955 15.5602 14982.00 14794.30 122.00
956 15.5733 14580.00 14451.50 121.00
957 15.5865 14450.00 14703.30 120.00
958 15.5996 15380.00 15594.60 124.00
959 15.6127 16708.00 17116.20 129.00
960 15.6258 18512.00 19207.00 136.00
961 15.6390 21043.00 21678.80 145.00
962 15.6521 23460.00 24029.90 153.00
963 15.6652 24832.00 25472.40 158.00
964 15.6784 24902.00 25506.10 158.00
965 15.6915 23571.00 24270.00 154.00
966 15.7046 21569.00 22142.30 147.00
967 15.7178 18901.00 19490.80 137.00
968 15.7309 16251.00 16791.90 127.00
969 15.7440 13987.00 14459.70 118.00
970 15.7571 12257.00 12675.30 111.00
971 15.7703 11118.00 11439.70 105.00
972 15.7834 10397.00 10658.70 102.00
973 15.7965 10122.00 10208.40 101.00
974 15.8097 10028.00 9978.56 100.00
975 15.8228 9921.00 9891.15 100.00
976 15.8359 9630.00 9902.75 98.00
977 15.8491 9706.00 9998.18 99.00
978 15.8622 9968.00 10181.80 100.00
979 15.8753 10192.00 10468.40 101.00
980 15.8884 10627.00 10875.50 103.00
981 15.9016 11178.00 11418.20 106.00
982 15.9147 12051.00 12100.80 110.00
983 15.9278 13454.00 12888.40 116.00
984 15.9410 14933.00 13649.30 122.00
985 15.9541 15825.00 14147.30 126.00
986 15.9672 16219.00 14205.80 127.00
987 15.9804 15809.00 13857.10 126.00
988 15.9935 14811.00 13210.10 122.00
989 16.0066 13592.00 12379.90 117.00
990 16.0198 12225.00 11508.50 111.00
991 16.0329 11189.00 10709.00 106.00
992 16.0460 10359.00 10098.90 102.00
993 16.0591 9561.00 9663.34 98.00
994 16.0723 9250.00 9363.91 96.00
995 16.0854 9047.00 9187.35 95.00
996 16.0985 8985.00 9083.77 95.00
997 16.1117 8977.00 9024.88 95.00
998 16.1248 8905.00 8992.05 94.00
999 16.1379 9003.00 8974.41 95.00
1000 16.1511 9045.00 8966.17 95.00
1001 16.1642 8873.00 8964.69 94.00
1002 16.1773 8890.00 8969.17 94.00
1003 16.1904 8949.00 8979.93 95.00
1004 16.2036 8835.00 8998.03 94.00
1005 16.2167 8966.00 9025.42 95.00
1006 16.2298 8851.00 9065.43 94.00
1007 16.2430 8906.00 9123.64 94.00
1008 16.2561 9177.00 9208.45 96.00
1009 16.2692 9064.00 9331.59 95.00
1010 16.2824 9421.00 9488.56 97.00
1011 16.2955 9598.00 9718.49 98.00
1012 16.3086 9921.00 10014.80 100.00
1013 16.3217 10478.00 10369.20 102.00
1014 16.3349 11246.00 10772.40 106.00
1015 16.3480 11834.00 11143.60 109.00
1016 16.3611 11979.00 11367.10 109.00
1017 16.3743 12143.00 11374.10 110.00
1018 16.3874 11747.00 11193.40 108.00
1019 16.4005 11259.00 10882.20 106.00
1020 16.4137 10715.00 10491.30 104.00
1021 16.4268 10159.00 10087.30 101.00
1022 16.4399 9576.00 9731.77 98.00
1023 16.4531 9400.00 9428.31 97.00
1024 16.4662 9001.00 9234.46 95.00
1025 16.4793 8965.00 9109.69 95.00
1026 16.4924 9028.00 9022.52 95.00
1027 16.5056 8860.00 8983.04 94.00
1028 16.5187 8868.00 8964.38 94.00
1029 16.5318 8581.00 8958.00 93.00
1030 16.5450 8631.00 8958.94 93.00
1031 16.5581 8810.00 8964.65 94.00
1032 16.5712 8672.00 8974.07 93.00
1033 16.5844 8627.00 8987.04 93.00
1034 16.5975 8775.00 9003.98 94.00
1035 16.6106 8794.00 9025.68 94.00
1036 16.6237 8718.00 9053.29 93.00
1037 16.6369 8733.00 9088.61 93.00
1038 16.6500 9010.00 9134.83 95.00
1039 16.6631 9036.00 9196.56 95.00
1040 16.6763 9038.00 9281.48 95.00
1041 16.6894 9270.00 9399.32 96.00
1042 16.7025 9380.00 9560.50 97.00
1043 16.7157 9656.00 9774.09 98.00
1044 16.7288 9905.00 10046.60 100.00
1045 16.7419 10559.00 10377.90 103.00
1046 16.7550 11075.00 10738.80 105.00
1047 16.7682 11696.00 11082.80 108.00
1048 16.7813 11894.00 11298.20 109.00
1049 16.7944 12203.00 11315.60 110.00
1050 16.8076 11916.00 11167.80 109.00
1051 16.8207 11609.00 10902.70 108.00
1052 16.8338 10949.00 10563.10 105.00
1053 16.8470 10466.00 10204.00 102.00
1054 16.8601 9959.00 9881.66 100.00
1055 16.8732 9617.00 9627.32 98.00
1056 16.8863 9362.00 9446.51 97.00
1057 16.8995 9135.00 9329.79 96.00
1058 16.9126 9079.00 9261.99 95.00
1059 16.9257 9003.00 9228.03 95.00
1060 16.9389 9106.00 9224.15 95.00
1061 16.9520 8842.00 9227.81 94.00
1062 16.9651 8745.00 9243.27 94.00
1063 16.9783 9143.00 9270.01 96.00
1064 16.9914 8898.00 9313.03 94.00
1065 17.0045 9009.00 9366.19 95.00
1066 17.0177 9000.00 9434.63 95.00
1067 17.0308 9073.00 9518.37 95.00
1068 17.0439 8981.00 9612.83 95.00
1069 17.0570 9060.00 9703.28 95.00
1070 17.0702 9120.00 9764.49 95.00
1071 17.0833 9013.00 9778.28 95.00
1072 17.0964 9156.00 9748.99 96.00
1073 17.1096 8979.00 9690.05 95.00
1074 17.1227 8854.00 9611.88 94.00
1075 17.1358 8967.00 9526.73 95.00
1076 17.1490 9063.00 9448.96 95.00
1077 17.1621 8927.00 9383.15 94.00
1078 17.1752 9182.00 9340.18 96.00
1079 17.1883 8912.00 9313.60 94.00
1080 17.2015 9032.00 9297.71 95.00
1081 17.2146 9148.00 9292.90 96.00
1082 17.2277 9051.00 9293.79 95.00
1083 17.2409 8934.00 9298.15 95.00
1084 17.2540 9111.00 9304.59 95.00
1085 17.2671 8926.00 9312.33 94.00
1086 17.2803 9154.00 9320.95 96.00
1087 17.2934 9175.00 9330.29 96.00
1088 17.3065 8814.00 9340.32 94.00
1089 17.3196 8970.00 9351.10 95.00
1090 17.3328 9118.00 9362.82 95.00
1091 17.3459 9106.00 9375.79 95.00
1092 17.3590 9135.00 9390.40 96.00
1093 17.3722 9024.00 9407.17 95.00
1094 17.3853 9285.00 9426.58 96.00
1095 17.3984 9260.00 9449.02 96.00
1096 17.4116 9511.00 9474.73 98.00
1097 17.4247 9540.00 9503.38 98.00
1098 17.4378 9630.00 9533.36 98.00
1099 17.4510 9900.00 9560.94 99.00
1100 17.4641 9978.00 9581.96 100.00
1101 17.4772 10189.00 9596.24 101.00
1102 17.4903 9958.00 9605.13 100.00
1103 17.5035 9755.00 9611.70 99.00
1104 17.5166 9840.00 9618.27 99.00
1105 17.5297 9592.00 9628.29 98.00
1106 17.5429 9529.00 9644.27 98.00
1107 17.5560 9492.00 9668.63 97.00
1108 17.5691 9354.00 9702.78 97.00
1109 17.5823 9455.00 9744.06 97.00
1110 17.5954 9472.00 9802.38 97.00
1111 17.6085 9546.00 9876.97 98.00
1112 17.6216 9760.00 9972.07 99.00
1113 17.6348 9868.00 10102.10 99.00
1114 17.6479 10137.00 10280.50 101.00
1115 17.6610 10238.00 10525.80 101.00
1116 17.6742 10904.00 10857.50 104.00
1117 17.6873 11415.00 11291.50 107.00
1118 17.7004 12243.00 11836.30 111.00
1119 17.7136 13454.00 12482.20 116.00
1120 17.7267 14506.00 13171.20 120.00
1121 17.7398 15461.00 13760.90 124.00
1122 17.7529 15659.00 14066.20 125.00
1123 17.7661 15860.00 14013.90 126.00
1124 17.7792 15604.00 13683.80 125.00
1125 17.7923 14601.00 13170.20 121.00
1126 17.8055 14055.00 12538.80 119.00
1127 17.8186 12823.00 11881.20 113.00
1128 17.8317 12128.00 11292.90 110.00
1129 17.8449 11474.00 10826.20 107.00
1130 17.8580 11159.00 10489.60 106.00
1131 17.8711 11222.00 10266.50 106.00
1132 17.8843 11544.00 10129.30 107.00
1133 17.8974 11698.00 10053.00 108.00
1134 17.9105 12195.00 10014.00 110.00
1135 17.9236 13053.00 9994.27 114.00
1136 17.9368 13099.00 9982.62 114.00
1137 17.9499 13297.00 9979.50 115.00
1138 17.9630 13357.00 9968.23 116.00
1139 17.9762 12889.00 9956.20 114.00
1140 17.9893 12647.00 9943.69 112.00
1141 18.0024 11978.00 9935.64 109.00
1142 18.0156 11459.00 9925.96 107.00
1143 18.0287 10925.00 9919.20 105.00
1144 18.0418 10606.00 9915.53 103.00
1145 18.0549 10256.00 9914.70 101.00
1146 18.0681 10108.00 9916.28 101.00
1147 18.0812 10031.00 9919.87 100.00
1148 18.0943 9981.00 9925.12 100.00
1149 18.1075 9938.00 9931.83 100.00
1150 18.1206 9656.00 9939.89 98.00
1151 18.1337 9813.00 9949.34 99.00
1152 18.1469 9950.00 9960.34 100.00
1153 18.1600 9977.00 9973.26 100.00
1154 18.1731 9896.00 9988.79 99.00
1155 18.1862 9950.00 10008.00 100.00
1156 18.1994 10075.00 10032.10 100.00
1157 18.2125 10111.00 10062.80 101.00
1158 18.2256 10061.00 10101.10 100.00
1159 18.2388 10272.00 10148.00 101.00
1160 18.2519 10383.00 10203.00 102.00
1161 18.2650 10770.00 10262.80 104.00
1162 18.2782 10842.00 10319.00 104.00
1163 18.2913 10943.00 10357.50 105.00
1164 18.3044 11238.00 10371.70 106.00
1165 18.3176 10818.00 10361.40 104.00
1166 18.3307 10974.00 10336.50 105.00
1167 18.3438 10981.00 10302.90 105.00
1168 18.3569 10770.00 10263.90 104.00
1169 18.3701 10321.00 10227.80 102.00
1170 18.3832 10266.00 10199.80 101.00
1171 18.3963 10294.00 10181.50 101.00
1172 18.4095 10280.00 10172.50 101.00
1173 18.4226 10016.00 10171.10 100.00
1174 18.4357 10054.00 10175.20 100.00
1175 18.4489 10183.00 10183.20 101.00
1176 18.4620 10112.00 10194.00 101.00
1177 18.4751 10131.00 10206.70 101.00
1178 18.4882 10241.00 10220.90 101.00
1179 18.5014 10094.00 10236.70 100.00
1180 18.5145 10283.00 10254.20 101.00
1181 18.5276 10343.00 10273.70 102.00
1182 18.5408 10278.00 10296.90 101.00
1183 18.5539 10346.00 10322.10 102.00
1184 18.5670 10229.00 10343.80 101.00
1185 18.5802 10356.00 10379.10 102.00
1186 18.5933 10289.00 10420.40 101.00
1187 18.6064 10248.00 10466.30 101.00
1188 18.6195 10244.00 10526.90 101.00
1189 18.6327 10441.00 10602.60 102.00
1190 18.6458 10549.00 10699.90 103.00
1191 18.6589 10629.00 10829.60 103.00
1192 18.6721 10565.00 11006.60 103.00
1193 18.6852 10768.00 11248.90 104.00
1194 18.6983 11174.00 11574.40 106.00
1195 18.7115 11440.00 11997.40 107.00
1196 18.7246 12043.00 12523.80 110.00
1197 18.7377 12563.00 13139.80 112.00
1198 18.7508 13570.00 13784.60 116.00
1199 18.7640 13932.00 14322.00 118.00
1200 18.7771 14590.00 14585.90 121.00
1201 18.7902 14716.00 14522.00 121.00
1202 18.8034 14309.00 14215.10 120.00
1203 18.8165 13739.00 13754.20 117.00
1204 18.8296 13125.00 13188.50 115.00
1205 18.8428 12624.00 12586.80 112.00
1206 18.8559 11719.00 12034.60 108.00
1207 18.8690 11304.00 11600.80 106.00
1208 18.8822 10961.00 11268.20 105.00
1209 18.8953 10699.00 11040.20 103.00
1210 18.9084 10673.00 10895.00 103.00
1211 18.9215 10530.00 10816.60 103.00
1212 18.9347 10502.00 10769.80 102.00
1213 18.9478 10620.00 10747.60 103.00
1214 18.9609 10324.00 10741.20 102.00
1215 18.9741 10424.00 10745.60 102.00
1216 18.9872 10446.00 10759.00 102.00
1217 19.0003 10584.00 10781.80 103.00
1218 19.0135 10567.00 10816.70 103.00
1219 19.0266 10495.00 10867.40 102.00
1220 19.0397 10475.00 10938.40 102.00
1221 19.0528 10755.00 11033.80 104.00
1222 19.0660 10489.00 11156.00 102.00
1223 19.0791 10791.00 11304.10 104.00
1224 19.0922 10878.00 11468.60 104.00
1225 19.1054 10946.00 11623.50 105.00
1226 19.1185 10738.00 11726.50 104.00
1227 19.1316 10677.00 11749.50 103.00
1228 19.1448 10942.00 11701.80 105.00
1229 19.1579 10773.00 11609.60 104.00
1230 19.1710 10916.00 11488.50 104.00
1231 19.1841 10961.00 11350.70 105.00
1232 19.1973 10756.00 11216.80 104.00
1233 19.2104 10799.00 11105.30 104.00
1234 19.2235 10624.00 11024.80 103.00
1235 19.2367 10640.00 10976.30 103.00
1236 19.2498 10457.00 10957.20 102.00
1237 19.2629 10711.00 10964.00 103.00
1238 19.2761 10792.00 10994.10 104.00
1239 19.2892 10865.00 11045.70 104.00
1240 19.3023 10701.00 11117.70 103.00
1241 19.3155 10922.00 11208.40 105.00
1242 19.3286 10781.00 11313.00 104.00
1243 19.3417 11133.00 11418.60 106.00
1244 19.3548 11144.00 11501.60 106.00
1245 19.3680 11105.00 11539.50 105.00
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1251 19.4468 10973.00 11247.10 105.00
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1262 19.5912 12177.00 12326.50 110.00
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1264 19.6174 13618.00 13307.80 117.00
1265 19.6306 14262.00 14072.20 119.00
1266 19.6437 15474.00 15021.30 124.00
1267 19.6568 16815.00 16162.20 130.00
1268 19.6700 18032.00 17416.80 134.00
1269 19.6831 19670.00 18570.10 140.00
1270 19.6962 20328.00 19306.20 143.00
1271 19.7094 20597.00 19412.00 144.00
1272 19.7225 20211.00 18975.60 142.00
1273 19.7356 19195.00 18206.60 139.00
1274 19.7488 18065.00 17215.90 134.00
1275 19.7619 16695.00 16081.60 129.00
1276 19.7750 15640.00 14946.80 125.00
1277 19.7881 14228.00 13953.30 119.00
1278 19.8013 13527.00 13168.80 116.00
1279 19.8144 13077.00 12596.30 114.00
1280 19.8275 12216.00 12204.80 111.00
1281 19.8407 12003.00 11951.20 110.00
1282 19.8538 11759.00 11793.30 108.00
1283 19.8669 11572.00 11697.10 108.00
1284 19.8801 11533.00 11638.60 107.00
1285 19.8932 11427.00 11602.50 107.00
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1288 19.9326 11337.00 11555.80 106.00
1289 19.9457 11240.00 11550.80 106.00
1290 19.9588 11338.00 11547.60 106.00
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1292 19.9851 11283.00 11555.30 106.00
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1296 20.0376 11498.00 11614.60 107.00
1297 20.0507 11117.00 11640.20 105.00
1298 20.0639 11458.00 11673.60 107.00
1299 20.0770 11476.00 11710.00 107.00
1300 20.0901 11633.00 11753.00 108.00
1301 20.1033 11461.00 11804.10 107.00
1302 20.1164 11569.00 11866.30 108.00
1303 20.1295 11492.00 11939.50 107.00
1304 20.1427 11627.00 12028.00 108.00
1305 20.1558 11670.00 12136.00 108.00
1306 20.1689 11958.00 12268.40 109.00
1307 20.1821 12119.00 12431.80 110.00
1308 20.1952 12109.00 12633.50 110.00
1309 20.2083 12458.00 12888.50 112.00
1310 20.2214 12514.00 13215.30 112.00
1311 20.2346 12683.00 13645.50 113.00
1312 20.2477 13532.00 14226.60 116.00
1313 20.2608 14505.00 15025.10 120.00
1314 20.2740 15656.00 16117.40 125.00
1315 20.2871 17182.00 17580.70 131.00
1316 20.3002 19134.00 19475.80 138.00
1317 20.3134 21700.00 21827.50 147.00
1318 20.3265 25053.00 24574.50 158.00
1319 20.3396 28113.00 27468.10 168.00
1320 20.3527 30517.00 29979.20 175.00
1321 20.3659 32422.00 31510.00 180.00
1322 20.3790 33286.00 31927.20 182.00
1323 20.3921 32845.00 31607.90 181.00
1324 20.4053 32234.00 30856.90 180.00
1325 20.4184 31152.00 29670.60 176.00
1326 20.4315 29263.00 28055.00 171.00
1327 20.4447 26822.00 26194.60 164.00
1328 20.4578 24439.00 24260.80 156.00
1329 20.4709 22410.00 22339.80 150.00
1330 20.4840 20465.00 20519.90 143.00
1331 20.4972 18557.00 18875.60 136.00
1332 20.5103 16668.00 17421.80 129.00
1333 20.5234 15515.00 16165.70 125.00
1334 20.5366 14479.00 15091.30 120.00
1335 20.5497 13638.00 14255.80 117.00
1336 20.5628 13233.00 13629.50 115.00
1337 20.5760 12485.00 13182.90 112.00
1338 20.5891 12477.00 12856.90 112.00
1339 20.6022 12256.00 12634.00 111.00
1340 20.6153 12173.00 12475.70 110.00
1341 20.6285 12186.00 12359.70 110.00
1342 20.6416 11945.00 12271.00 109.00
1343 20.6547 11980.00 12200.40 109.00
1344 20.6679 11884.00 12144.20 109.00
1345 20.6810 11812.00 12095.80 109.00
1346 20.6941 11713.00 12055.40 108.00
1347 20.7073 11935.00 12022.20 109.00
1348 20.7204 11903.00 11996.90 109.00
1349 20.7335 11871.00 11977.60 109.00
1350 20.7467 11972.00 11965.80 109.00
1351 20.7598 12097.00 11962.50 110.00
1352 20.7729 11970.00 11969.50 109.00
1353 20.7860 12077.00 11990.00 110.00
1354 20.7992 12221.00 12028.50 111.00
1355 20.8123 12029.00 12090.30 110.00
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1357 20.8386 12506.00 12304.40 112.00
1358 20.8517 12737.00 12461.90 113.00
1359 20.8648 12622.00 12647.90 112.00
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1362 20.9042 13121.00 13091.20 115.00
1363 20.9173 13126.00 13073.40 115.00
1364 20.9305 12999.00 12981.50 114.00
1365 20.9436 12905.00 12848.70 114.00
1366 20.9567 12917.00 12687.10 114.00
1367 20.9699 12649.00 12505.90 112.00
1368 20.9830 12572.00 12325.90 112.00
1369 20.9961 12274.00 12168.90 111.00
1370 21.0093 12168.00 12045.20 110.00
1371 21.0224 12173.00 11955.20 110.00
1372 21.0355 11921.00 11898.30 109.00
1373 21.0486 11982.00 11860.30 109.00
1374 21.0618 11944.00 11838.60 109.00
1375 21.0749 11800.00 11828.30 109.00
1376 21.0880 11767.00 11825.80 108.00
1377 21.1012 12218.00 11830.80 111.00
1378 21.1143 11906.00 11866.80 109.00
1379 21.1274 12046.00 11879.50 110.00
1380 21.1406 11869.00 11896.50 109.00
1381 21.1537 12160.00 11918.70 110.00
1382 21.1668 11975.00 11947.00 109.00
1383 21.1800 11877.00 11997.20 109.00
1384 21.1931 12041.00 12046.00 110.00
1385 21.2062 11909.00 12071.40 109.00
1386 21.2193 12379.00 12145.30 111.00
1387 21.2325 12131.00 12240.20 110.00
1388 21.2456 12145.00 12366.30 110.00
1389 21.2587 12362.00 12518.80 111.00
1390 21.2719 12392.00 12744.30 111.00
1391 21.2850 12791.00 13063.30 113.00
1392 21.2981 12887.00 13485.30 114.00
1393 21.3113 13498.00 14046.50 116.00
1394 21.3244 14048.00 14742.80 119.00
1395 21.3375 14833.00 15563.50 122.00
1396 21.3506 15471.00 16451.10 124.00
1397 21.3638 16272.00 17224.90 128.00
1398 21.3769 16399.00 17685.50 128.00
1399 21.3900 16618.00 17720.10 129.00
1400 21.4032 16447.00 17429.40 128.00
1401 21.4163 15752.00 16952.40 126.00
1402 21.4294 15333.00 16368.20 124.00
1403 21.4426 14837.00 15704.00 122.00
1404 21.4557 14308.00 15034.50 120.00
1405 21.4688 13590.00 14456.40 117.00
1406 21.4819 13130.00 14022.90 115.00
1407 21.4951 12870.00 13732.00 113.00
1408 21.5082 12451.00 13541.50 112.00
1409 21.5213 12477.00 13393.80 112.00
1410 21.5345 12194.00 13251.90 110.00
1411 21.5476 12073.00 13112.00 110.00
1412 21.5607 12089.00 12978.70 110.00
1413 21.5739 12103.00 12847.40 110.00
1414 21.5870 12081.00 12715.10 110.00
1415 21.6001 11851.00 12590.40 109.00
1416 21.6133 12033.00 12485.30 110.00
1417 21.6264 11953.00 12406.00 109.00
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1419 21.6526 12092.00 12323.30 110.00
1420 21.6658 12100.00 12313.70 110.00
1421 21.6789 12155.00 12320.90 110.00
1422 21.6920 12194.00 12342.40 110.00
1423 21.7052 12325.00 12377.90 111.00
1424 21.7183 12391.00 12426.30 111.00
1425 21.7314 12343.00 12489.70 111.00
1426 21.7446 12382.00 12571.30 111.00
1427 21.7577 12209.00 12673.70 110.00
1428 21.7708 12493.00 12814.90 112.00
1429 21.7839 12551.00 12990.40 112.00
1430 21.7971 12603.00 13219.40 112.00
1431 21.8102 13189.00 13516.60 115.00
1432 21.8233 13286.00 13906.60 115.00
1433 21.8365 13716.00 14404.50 117.00
1434 21.8496 14301.00 15039.50 120.00
1435 21.8627 15296.00 15837.60 124.00
1436 21.8759 15971.00 16812.80 126.00
1437 21.8890 17327.00 17957.20 132.00
1438 21.9021 18805.00 19267.00 137.00
1439 21.9152 20499.00 20784.20 143.00
1440 21.9284 22488.00 22555.90 150.00
1441 21.9415 24624.00 24526.90 157.00
1442 21.9546 26300.00 26440.40 162.00
1443 21.9678 27588.00 27839.70 166.00
1444 21.9809 28991.00 28309.70 170.00
1445 21.9940 29130.00 27865.70 171.00
1446 22.0072 28142.00 26886.50 168.00
1447 22.0203 27153.00 25645.00 165.00
1448 22.0334 25510.00 24158.20 160.00
1449 22.0466 23764.00 22441.30 154.00
1450 22.0597 21928.00 20689.60 148.00
1451 22.0728 20087.00 19150.50 142.00
1452 22.0859 18651.00 17978.20 137.00
1453 22.0991 17894.00 17198.60 134.00
1454 22.1122 17300.00 16807.10 132.00
1455 22.1253 17257.00 16793.10 131.00
1456 22.1385 17231.00 17148.00 131.00
1457 22.1516 18257.00 17837.50 135.00
1458 22.1647 19402.00 18799.00 139.00
1459 22.1779 20514.00 19897.30 143.00
1460 22.1910 21557.00 20879.00 147.00
1461 22.2041 22311.00 21418.40 149.00
1462 22.2172 22474.00 21345.30 150.00
1463 22.2304 22184.00 20782.30 149.00
1464 22.2435 21630.00 19997.10 147.00
1465 22.2566 21079.00 19041.60 145.00
1466 22.2698 19488.00 17940.80 140.00
1467 22.2829 18026.00 16774.50 134.00
1468 22.2960 16884.00 15688.30 130.00
1469 22.3092 16084.00 14773.50 127.00
1470 22.3223 15079.00 14061.30 123.00
1471 22.3354 14639.00 13536.80 121.00
1472 22.3485 13907.00 13163.90 118.00
1473 22.3617 13617.00 12906.80 117.00
1474 22.3748 13092.00 12730.50 114.00
1475 22.3879 12990.00 12612.30 114.00
1476 22.4011 12915.00 12532.10 114.00
1477 22.4142 12934.00 12477.50 114.00
1478 22.4273 12886.00 12441.60 114.00
1479 22.4405 12581.00 12420.50 112.00
1480 22.4536 12610.00 12415.10 112.00
1481 22.4667 12830.00 12427.10 113.00
1482 22.4799 12839.00 12456.40 113.00
1483 22.4930 12792.00 12509.50 113.00
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1485 22.5192 13058.00 12708.60 114.00
1486 22.5324 13433.00 12871.20 116.00
1487 22.5455 13644.00 13091.00 117.00
1488 22.5586 13871.00 13356.20 118.00
1489 22.5718 14169.00 13668.80 119.00
1490 22.5849 14881.00 14026.70 122.00
1491 22.5980 15029.00 14424.80 123.00
1492 22.6112 15451.00 14832.10 124.00
1493 22.6243 16072.00 15157.90 127.00
1494 22.6374 15912.00 15299.00 126.00
1495 22.6505 15781.00 15218.10 126.00
1496 22.6637 15416.00 14982.20 124.00
1497 22.6768 15107.00 14676.10 123.00
1498 22.6899 14763.00 14329.80 122.00
1499 22.7031 14277.00 13945.10 119.00
1500 22.7162 13682.00 13549.80 117.00
1501 22.7293 13250.00 13190.90 115.00
1502 22.7425 13007.00 12901.30 114.00
1503 22.7556 12403.00 12686.60 111.00
1504 22.7687 12358.00 12549.60 111.00
1505 22.7818 12554.00 12476.70 112.00
1506 22.7950 12438.00 12457.60 112.00
1507 22.8081 12525.00 12485.00 112.00
1508 22.8212 12557.00 12553.20 112.00
1509 22.8344 12977.00 12667.00 114.00
1510 22.8475 13113.00 12800.20 115.00
1511 22.8606 13544.00 13010.90 116.00
1512 22.8738 13738.00 13271.70 117.00
1513 22.8869 14192.00 13584.80 119.00
1514 22.9000 14889.00 13939.70 122.00
1515 22.9131 15129.00 14349.60 123.00
1516 22.9263 15524.00 14760.40 125.00
1517 22.9394 15721.00 15084.20 125.00
1518 22.9525 15910.00 15245.60 126.00
1519 22.9657 15821.00 15252.80 126.00
1520 22.9788 15666.00 15196.10 125.00
1521 22.9919 15467.00 15153.70 124.00
1522 23.0051 15154.00 15162.80 123.00
1523 23.0182 14956.00 15257.90 122.00
1524 23.0313 15223.00 15502.40 123.00
1525 23.0445 15372.00 15961.00 124.00
1526 23.0576 15934.00 16663.20 126.00
1527 23.0707 16477.00 17567.40 128.00
1528 23.0838 17203.00 18606.20 131.00
1529 23.0970 17669.00 19550.80 133.00
1530 23.1101 18285.00 20128.20 135.00
1531 23.1232 18680.00 20195.40 137.00
1532 23.1364 18657.00 19846.30 137.00
1533 23.1495 18511.00 19274.70 136.00
1534 23.1626 18068.00 18560.50 134.00
1535 23.1758 17594.00 17684.80 133.00
1536 23.1889 17179.00 16726.60 131.00
1537 23.2020 16431.00 15800.50 128.00
1538 23.2151 15635.00 14992.10 125.00
1539 23.2283 15217.00 14350.00 123.00
1540 23.2414 15215.00 13871.20 123.00
1541 23.2545 15118.00 13551.80 123.00
1542 23.2677 15354.00 13363.60 124.00
1543 23.2808 15382.00 13271.30 124.00
1544 23.2939 15565.00 13252.00 125.00
1545 23.3071 15626.00 13254.80 125.00
1546 23.3202 15347.00 13286.70 124.00
1547 23.3333 15286.00 13365.50 124.00
1548 23.3464 15047.00 13510.90 123.00
1549 23.3596 15134.00 13778.20 123.00
1550 23.3727 14694.00 14060.80 121.00
1551 23.3858 14522.00 14385.60 121.00
1552 23.3990 14517.00 14700.40 120.00
1553 23.4121 14359.00 14911.90 120.00
1554 23.4252 14375.00 14934.50 120.00
1555 23.4384 13899.00 14771.00 118.00
1556 23.4515 14019.00 14503.00 118.00
1557 23.4646 13639.00 14191.30 117.00
1558 23.4778 13301.00 13843.00 115.00
1559 23.4909 12899.00 13457.50 114.00
1560 23.5040 12634.00 13066.50 112.00
1561 23.5171 12609.00 12709.50 112.00
1562 23.5303 12309.00 12424.10 111.00
1563 23.5434 12308.00 12209.10 111.00
1564 23.5565 12212.00 12057.50 111.00
1565 23.5697 12231.00 11954.40 111.00
1566 23.5828 12356.00 11893.20 111.00
1567 23.5959 12336.00 11859.30 111.00
1568 23.6091 12412.00 11841.50 111.00
1569 23.6222 12759.00 11829.40 113.00
1570 23.6353 12814.00 11814.60 113.00
1571 23.6484 12570.00 11794.50 112.00
1572 23.6616 12578.00 11807.40 112.00
1573 23.6747 12405.00 11786.20 111.00
1574 23.6878 12240.00 11765.90 111.00
1575 23.7010 12123.00 11746.30 110.00
1576 23.7141 11765.00 11728.90 108.00
1577 23.7272 11976.00 11735.40 109.00
1578 23.7404 11682.00 11729.60 108.00
1579 23.7535 11601.00 11730.50 108.00
1580 23.7666 11475.00 11740.20 107.00
1581 23.7797 11449.00 11756.40 107.00
1582 23.7929 11328.00 11780.20 106.00
1583 23.8060 11401.00 11812.00 107.00
1584 23.8191 11541.00 11853.10 107.00
1585 23.8323 11291.00 11899.40 106.00
1586 23.8454 11409.00 11963.70 107.00
1587 23.8585 11380.00 12043.40 107.00
1588 23.8717 11490.00 12142.20 107.00
1589 23.8848 11509.00 12263.30 107.00
1590 23.8979 11707.00 12420.80 108.00
1591 23.9111 11973.00 12625.30 109.00
1592 23.9242 12337.00 12896.70 111.00
1593 23.9373 12447.00 13261.40 112.00
1594 23.9504 13262.00 13750.90 115.00
1595 23.9636 13745.00 14399.40 117.00
1596 23.9767 14633.00 15226.60 121.00
1597 23.9898 15745.00 16227.80 125.00
1598 24.0030 16922.00 17409.40 130.00
1599 24.0161 18484.00 18674.00 136.00
1600 24.0292 19905.00 19845.00 141.00
1601 24.0424 20479.00 20710.20 143.00
1602 24.0555 21395.00 21179.90 146.00
1603 24.0686 21674.00 21446.10 147.00
1604 24.0817 22100.00 21777.20 149.00
1605 24.0949 22397.00 22340.10 150.00
1606 24.1080 23367.00 23187.80 153.00
1607 24.1211 23815.00 24366.00 154.00
1608 24.1343 25909.00 25933.80 161.00
1609 24.1474 27314.00 27830.20 165.00
1610 24.1605 29160.00 29732.50 171.00
1611 24.1737 29950.00 31052.50 173.00
1612 24.1868 30535.00 31262.50 175.00
1613 24.1999 30069.00 30381.80 173.00
1614 24.2130 28517.00 28888.30 169.00
1615 24.2262 27272.00 27159.90 165.00
1616 24.2393 25312.00 25236.40 159.00
1617 24.2524 22950.00 23071.70 151.00
1618 24.2656 20782.00 20818.20 144.00
1619 24.2787 18664.00 18741.70 137.00
1620 24.2918 16953.00 17021.50 130.00
1621 24.3050 15404.00 15697.30 124.00
1622 24.3181 14619.00 14748.80 121.00
1623 24.3312 14088.00 14105.10 119.00
1624 24.3444 13593.00 13697.70 117.00
1625 24.3575 13048.00 13464.20 114.00
1626 24.3706 12901.00 13367.20 114.00
1627 24.3837 12868.00 13376.90 113.00
1628 24.3969 13277.00 13483.90 115.00
1629 24.4100 13322.00 13695.50 115.00
1630 24.4231 13784.00 14036.90 117.00
1631 24.4363 14390.00 14551.70 120.00
1632 24.4494 15499.00 15299.10 124.00
1633 24.4625 16257.00 16345.70 128.00
1634 24.4757 17959.00 17750.90 134.00
1635 24.4888 19628.00 19545.90 140.00
1636 24.5019 22306.00 21714.80 149.00
1637 24.5150 24819.00 24118.30 158.00
1638 24.5282 27479.00 26458.90 166.00
1639 24.5413 29092.00 28221.20 171.00
1640 24.5544 29678.00 28910.60 172.00
1641 24.5676 29604.00 28489.40 172.00
1642 24.5807 28607.00 27360.60 169.00
1643 24.5938 27165.00 25918.80 165.00
1644 24.6070 25835.00 24250.80 161.00
1645 24.6201 23285.00 22319.50 153.00
1646 24.6332 21139.00 20235.60 145.00
1647 24.6463 19500.00 18237.60 140.00
1648 24.6595 17348.00 16511.60 132.00
1649 24.6726 15888.00 15127.70 126.00
1650 24.6857 14738.00 14078.00 121.00
1651 24.6989 13876.00 13376.00 118.00
1652 24.7120 13243.00 12842.10 115.00
1653 24.7251 12909.00 12476.60 114.00
1654 24.7383 12562.00 12233.20 112.00
1655 24.7514 12180.00 12079.30 110.00
1656 24.7645 12165.00 12035.00 110.00
1657 24.7776 12176.00 12005.40 110.00
1658 24.7908 12242.00 12021.30 111.00
1659 24.8039 12335.00 12078.20 111.00
1660 24.8170 12548.00 12153.00 112.00
1661 24.8302 12774.00 12225.90 113.00
1662 24.8433 12947.00 12265.40 114.00
1663 24.8564 13051.00 12234.90 114.00
1664 24.8696 12761.00 12142.00 113.00
1665 24.8827 12564.00 12016.20 112.00
1666 24.8958 12217.00 11880.70 111.00
1667 24.9090 12002.00 11740.40 110.00
1668 24.9221 11735.00 11586.20 108.00
1669 24.9352 11668.00 11412.60 108.00
1670 24.9483 11123.00 11265.20 105.00
1671 24.9615 11111.00 11139.40 105.00
1672 24.9746 10713.00 11038.70 104.00
1673 24.9877 10805.00 10961.50 104.00
1674 25.0009 10462.00 10896.80 102.00
1675 25.0140 10370.00 10855.30 102.00
1676 25.0271 10304.00 10826.10 102.00
1677 25.0403 10486.00 10805.80 102.00
1678 25.0534 10435.00 10792.30 102.00
1679 25.0665 10526.00 10783.60 103.00
1680 25.0796 10541.00 10740.50 103.00
1681 25.0928 10516.00 10737.70 103.00
1682 25.1059 10392.00 10736.20 102.00
1683 25.1190 10528.00 10736.80 103.00
1684 25.1322 10345.00 10721.70 102.00
1685 25.1453 10501.00 10729.90 102.00
1686 25.1584 10331.00 10742.30 102.00
1687 25.1716 10350.00 10759.60 102.00
1688 25.1847 10229.00 10783.10 101.00
1689 25.1978 10344.00 10814.30 102.00
1690 25.2109 10323.00 10863.60 102.00
1691 25.2241 10256.00 10919.40 101.00
1692 25.2372 10380.00 10985.40 102.00
1693 25.2503 10735.00 11069.10 104.00
1694 25.2635 10783.00 11176.20 104.00
1695 25.2766 10872.00 11315.10 104.00
1696 25.2897 10833.00 11498.10 104.00
1697 25.3029 11151.00 11738.00 106.00
1698 25.3160 11581.00 12050.50 108.00
1699 25.3291 12316.00 12448.90 111.00
1700 25.3423 12695.00 12941.00 113.00
1701 25.3554 13788.00 13523.80 117.00
1702 25.3685 14750.00 14171.90 121.00
1703 25.3816 15707.00 14825.00 125.00
1704 25.3948 16592.00 15392.90 129.00
1705 25.4079 17151.00 15816.00 131.00
1706 25.4210 17455.00 16132.50 132.00
1707 25.4342 17980.00 16441.00 134.00
1708 25.4473 18554.00 16770.20 136.00
1709 25.4604 19026.00 17201.30 138.00
1710 25.4736 19764.00 17726.80 141.00
1711 25.4867 20399.00 18474.10 143.00
1712 25.4998 21100.00 19636.20 145.00
1713 25.5129 22823.00 21362.80 151.00
1714 25.5261 24962.00 23808.00 158.00
1715 25.5392 27592.00 26945.40 166.00
1716 25.5523 30933.00 30713.70 176.00
1717 25.5655 34787.00 34841.00 187.00
1718 25.5786 37770.00 38722.60 194.00
1719 25.5917 40252.00 41481.30 201.00
1720 25.6049 41066.00 42447.50 203.00
1721 25.6180 40591.00 41797.20 201.00
1722 25.6311 39555.00 40214.70 199.00
1723 25.6442 37485.00 38120.50 194.00
1724 25.6574 34649.00 35505.60 186.00
1725 25.6705 32254.00 32344.80 180.00
1726 25.6836 28389.00 28925.90 168.00
1727 25.6968 25542.00 25676.90 160.00
1728 25.7099 22779.00 22861.10 151.00
1729 25.7230 20323.00 20541.30 143.00
1730 25.7362 18391.00 18682.10 136.00
1731 25.7493 16581.00 17198.40 129.00
1732 25.7624 15532.00 16014.30 125.00
1733 25.7756 14481.00 15076.30 120.00
1734 25.7887 13386.00 14339.80 116.00
1735 25.8018 12991.00 13744.80 114.00
1736 25.8149 12588.00 13231.80 112.00
1737 25.8281 12409.00 12772.20 111.00
1738 25.8412 11729.00 12363.50 108.00
1739 25.8543 11625.00 12011.40 108.00
1740 25.8675 11504.00 11720.10 107.00
1741 25.8806 11395.00 11479.80 107.00
1742 25.8937 11263.00 11292.60 106.00
1743 25.9069 10671.00 11156.00 103.00
1744 25.9200 10925.00 11067.70 105.00
1745 25.9331 10465.00 11029.50 102.00
1746 25.9462 10411.00 11042.00 102.00
1747 25.9594 10469.00 11115.70 102.00
1748 25.9725 10564.00 11261.70 103.00
1749 25.9856 10422.00 11489.80 102.00
1750 25.9988 10556.00 11804.50 103.00
1751 26.0119 11178.00 12199.30 106.00
1752 26.0250 11474.00 12648.20 107.00
1753 26.0382 11841.00 13091.40 109.00
1754 26.0513 11649.00 13428.80 108.00
1755 26.0644 11980.00 13557.20 109.00
1756 26.0775 11965.00 13455.70 109.00
1757 26.0907 12052.00 13208.50 110.00
1758 26.1038 11691.00 12913.60 108.00
1759 26.1169 11657.00 12652.40 108.00
1760 26.1301 11260.00 12313.90 106.00
1761 26.1432 11105.00 11938.40 105.00
1762 26.1563 11056.00 11561.40 105.00
1763 26.1695 11135.00 11226.30 106.00
1764 26.1826 11065.00 10975.90 105.00
1765 26.1957 10725.00 10762.40 104.00
1766 26.2089 10791.00 10602.10 104.00
1767 26.2220 10725.00 10491.80 104.00
1768 26.2351 10674.00 10427.80 103.00
1769 26.2482 10820.00 10404.70 104.00
1770 26.2614 10434.00 10417.60 102.00
1771 26.2745 10712.00 10467.90 103.00
1772 26.2876 10790.00 10568.70 104.00
1773 26.3008 11133.00 10724.30 106.00
1774 26.3139 11409.00 10949.30 107.00
1775 26.3270 12028.00 11276.80 110.00
1776 26.3402 12649.00 11721.10 112.00
1777 26.3533 13579.00 12302.80 117.00
1778 26.3664 14086.00 13019.10 119.00
1779 26.3795 15535.00 13865.60 125.00
1780 26.3927 16345.00 14841.90 128.00
1781 26.4058 17521.00 15894.50 132.00
1782 26.4189 18970.00 16893.20 138.00
1783 26.4321 19777.00 17608.40 141.00
1784 26.4452 19548.00 17817.60 140.00
1785 26.4583 19213.00 17509.50 139.00
1786 26.4715 18384.00 16896.40 136.00
1787 26.4846 17894.00 16191.70 134.00
1788 26.4977 16799.00 15457.10 130.00
1789 26.5108 15764.00 14585.30 126.00
1790 26.5240 14521.00 13682.30 121.00
1791 26.5371 13531.00 12779.10 116.00
1792 26.5502 12601.00 11954.10 112.00
1793 26.5634 11635.00 11290.40 108.00
1794 26.5765 11148.00 10755.10 106.00
1795 26.5896 10367.00 10388.30 102.00
1796 26.6028 10083.00 10136.70 100.00
1797 26.6159 9887.00 9962.26 99.00
1798 26.6290 9598.00 9856.78 98.00
1799 26.6421 9363.00 9800.05 97.00
1800 26.6553 9428.00 9779.24 97.00
1801 26.6684 9393.00 9798.79 97.00
1802 26.6815 9492.00 9855.78 97.00
1803 26.6947 9358.00 9953.84 97.00
1804 26.7078 9604.00 10096.50 98.00
1805 26.7209 9902.00 10284.70 100.00
1806 26.7341 10184.00 10518.00 101.00
1807 26.7472 10264.00 10781.10 101.00
1808 26.7603 10633.00 11043.50 103.00
1809 26.7735 10831.00 11256.10 104.00
1810 26.7866 11057.00 11373.50 105.00
1811 26.7997 11040.00 11394.30 105.00
1812 26.8128 11197.00 11367.50 106.00
1813 26.8260 11134.00 11345.30 106.00
1814 26.8391 11345.00 11348.10 107.00
1815 26.8522 11413.00 11374.10 107.00
1816 26.8654 11600.00 11431.30 108.00
1817 26.8785 12011.00 11556.60 110.00
1818 26.8916 12553.00 11804.10 112.00
1819 26.9048 13264.00 12231.90 115.00
1820 26.9179 14043.00 12903.70 119.00
1821 26.9310 15216.00 13890.70 123.00
1822 26.9441 16986.00 15266.10 130.00
1823 26.9573 18959.00 17088.10 138.00
1824 26.9704 21412.00 19384.70 146.00
1825 26.9835 23984.00 22078.50 155.00
1826 26.9967 26932.00 25011.90 164.00
1827 27.0098 29302.00 27792.50 171.00
1828 27.0229 30507.00 29814.40 175.00
1829 27.0361 31523.00 30528.10 178.00
1830 27.0492 30891.00 29903.80 176.00
1831 27.0623 29945.00 28507.30 173.00
1832 27.0754 28250.00 26895.40 168.00
1833 27.0886 26572.00 25229.70 163.00
1834 27.1017 24482.00 23380.10 156.00
1835 27.1148 22163.00 21290.60 149.00
1836 27.1280 19842.00 19171.50 141.00
1837 27.1411 17778.00 17305.30 133.00
1838 27.1542 16316.00 15856.60 128.00
1839 27.1674 15218.00 14836.10 123.00
1840 27.1805 14415.00 14156.10 120.00
1841 27.1936 13725.00 13676.80 117.00
1842 27.2068 13328.00 13253.90 115.00
1843 27.2199 12645.00 12816.90 112.00
1844 27.2330 11955.00 12382.80 109.00
1845 27.2461 11395.00 11990.80 107.00
1846 27.2593 10953.00 11644.90 105.00
1847 27.2724 10556.00 11317.00 103.00
1848 27.2855 10196.00 10988.70 101.00
1849 27.2987 9975.00 10677.80 100.00
1850 27.3118 9648.00 10425.30 98.00
1851 27.3249 9519.00 10258.80 98.00
1852 27.3381 9514.00 10191.40 98.00
1853 27.3512 9627.00 10225.40 98.00
1854 27.3643 9597.00 10337.10 98.00
1855 27.3774 10062.00 10549.00 100.00
1856 27.3906 10228.00 10824.20 101.00
1857 27.4037 10421.00 11145.70 102.00
1858 27.4168 10793.00 11496.30 104.00
1859 27.4300 11137.00 11804.90 106.00
1860 27.4431 11301.00 12002.60 106.00
1861 27.4562 11509.00 11996.20 107.00
1862 27.4694 10966.00 11788.70 105.00
1863 27.4825 10858.00 11473.60 104.00
1864 27.4956 10718.00 11133.90 104.00
1865 27.5087 10220.00 10796.10 101.00
1866 27.5219 9864.00 10437.30 99.00
1867 27.5350 9441.00 10045.30 97.00
1868 27.5481 9202.00 9647.88 96.00
1869 27.5613 8656.00 9286.52 93.00
1870 27.5744 8669.00 8985.71 93.00
1871 27.5875 8355.00 8749.34 91.00
1872 27.6007 8093.00 8570.29 90.00
1873 27.6138 7721.00 8437.72 88.00
1874 27.6269 7696.00 8340.90 88.00
1875 27.6401 7720.00 8270.70 88.00
1876 27.6532 7739.00 8220.22 88.00
1877 27.6663 7594.00 8184.68 87.00
1878 27.6794 7557.00 8160.99 87.00
1879 27.6926 7703.00 8147.72 88.00
1880 27.7057 7638.00 8140.74 87.00
1881 27.7188 7615.00 8148.75 87.00
1882 27.7320 7553.00 8169.84 87.00
1883 27.7451 7531.00 8211.72 87.00
1884 27.7582 7681.00 8273.95 88.00
1885 27.7714 7664.00 8365.29 88.00
1886 27.7845 7855.00 8496.91 89.00
1887 27.7976 7991.00 8686.01 89.00
1888 27.8107 8234.00 8943.90 91.00
1889 27.8239 8596.00 9280.55 93.00
1890 27.8370 9023.00 9697.31 95.00
1891 27.8501 9767.00 10181.20 99.00
1892 27.8633 10353.00 10693.90 102.00
1893 27.8764 10980.00 11160.20 105.00
1894 27.8895 11455.00 11474.70 107.00
1895 27.9027 11645.00 11562.00 108.00
1896 27.9158 11339.00 11446.30 106.00
1897 27.9289 11282.00 11224.60 106.00
1898 27.9420 11109.00 10974.10 105.00
1899 27.9552 10726.00 10710.90 104.00
1900 27.9683 10643.00 10372.30 103.00
1901 27.9814 10286.00 10051.10 101.00
1902 27.9946 9852.00 9737.67 99.00
1903 28.0077 9405.00 9473.69 97.00
1904 28.0208 9147.00 9276.52 96.00
1905 28.0340 8989.00 9113.75 95.00
1906 28.0471 8803.00 9000.93 94.00
1907 28.0602 8645.00 8880.57 93.00
1908 28.0734 8459.00 8739.92 92.00
1909 28.0865 8275.00 8593.52 91.00
1910 28.0996 8059.00 8459.79 90.00
1911 28.1127 8229.00 8341.67 91.00
1912 28.1259 7918.00 8228.22 89.00
1913 28.1390 7925.00 8104.44 89.00
1914 28.1521 8028.00 7986.05 90.00
1915 28.1653 7775.00 7880.24 88.00
1916 28.1784 7776.00 7797.35 88.00
1917 28.1915 7945.00 7742.66 89.00
1918 28.2047 7706.00 7715.28 88.00
1919 28.2178 7762.00 7722.80 88.00
1920 28.2309 8102.00 7765.75 90.00
1921 28.2440 8172.00 7849.17 90.00
1922 28.2572 8320.00 7979.06 91.00
1923 28.2703 8848.00 8159.79 94.00
1924 28.2834 9231.00 8391.49 96.00
1925 28.2966 9546.00 8666.01 98.00
1926 28.3097 9958.00 8961.16 100.00
1927 28.3228 10422.00 9231.98 102.00
1928 28.3360 10489.00 9416.18 102.00
1929 28.3491 10529.00 9458.54 103.00
1930 28.3622 10375.00 9364.21 102.00
1931 28.3753 10579.00 9195.32 103.00
1932 28.3885 9969.00 9003.53 100.00
1933 28.4016 9740.00 8820.79 99.00
1934 28.4147 9302.00 8622.11 96.00
1935 28.4279 9155.00 8394.26 96.00
1936 28.4410 8656.00 8152.97 93.00
1937 28.4541 8415.00 7926.62 92.00
1938 28.4673 8103.00 7744.95 90.00
1939 28.4804 7989.00 7613.37 89.00
1940 28.4935 7811.00 7532.29 88.00
1941 28.5066 7692.00 7499.77 88.00
1942 28.5198 7705.00 7513.88 88.00
1943 28.5329 7458.00 7573.64 86.00
1944 28.5460 7673.00 7677.68 88.00
1945 28.5592 7795.00 7822.29 88.00
1946 28.5723 7924.00 7998.57 89.00
1947 28.5854 7899.00 8188.09 89.00
1948 28.5986 8190.00 8357.54 90.00
1949 28.6117 8269.00 8462.03 91.00
1950 28.6248 8328.00 8469.22 91.00
1951 28.6380 8589.00 8389.74 93.00
1952 28.6511 8464.00 8267.89 92.00
1953 28.6642 8334.00 8140.67 91.00
1954 28.6773 8284.00 8013.74 91.00
1955 28.6905 8596.00 7869.02 93.00
1956 28.7036 8222.00 7698.77 91.00
1957 28.7167 8174.00 7515.12 90.00
1958 28.7299 7874.00 7340.61 89.00
1959 28.7430 7723.00 7191.20 88.00
1960 28.7561 7547.00 7069.16 87.00
1961 28.7693 7380.00 6972.15 86.00
1962 28.7824 7316.00 6895.18 86.00
1963 28.7955 7103.00 6837.24 84.00
1964 28.8086 6844.00 6788.10 83.00
1965 28.8218 6830.00 6748.25 83.00
1966 28.8349 6745.00 6707.41 82.00
1967 28.8480 6835.00 6679.74 83.00
1968 28.8612 6763.00 6656.00 82.00
1969 28.8743 6433.00 6633.89 80.00
1970 28.8874 6540.00 6614.45 81.00
1971 28.9006 6617.00 6596.54 81.00
1972 28.9137 6545.00 6576.00 81.00
1973 28.9268 6459.00 6560.49 80.00
1974 28.9399 6427.00 6545.98 80.00
1975 28.9531 6462.00 6534.00 80.00
1976 28.9662 6368.00 6521.52 80.00
1977 28.9793 6452.00 6510.15 80.00
1978 28.9925 6484.00 6500.05 81.00
1979 29.0056 6527.00 6489.28 81.00
1980 29.0187 6626.00 6483.31 81.00
1981 29.0319 6565.00 6478.20 81.00
1982 29.0450 6571.00 6474.79 81.00
1983 29.0581 6703.00 6472.73 82.00
1984 29.0713 6785.00 6470.10 82.00
1985 29.0844 6776.00 6467.53 82.00
1986 29.0975 6942.00 6462.06 83.00
1987 29.1106 6917.00 6455.89 83.00
1988 29.1238 6616.00 6443.13 81.00
1989 29.1369 6955.00 6429.11 83.00
1990 29.1500 6688.00 6415.33 82.00
1991 29.1632 6854.00 6401.96 83.00
1992 29.1763 6579.00 6388.42 81.00
1993 29.1894 6603.00 6376.29 81.00
1994 29.2026 6461.00 6362.59 80.00
1995 29.2157 6392.00 6350.16 80.00
1996 29.2288 6322.00 6340.04 80.00
1997 29.2419 6399.00 6332.06 80.00
1998 29.2551 6360.00 6327.00 80.00
1999 29.2682 6304.00 6324.23 79.00
2000 29.2813 6485.00 6324.11 81.00
2001 29.2945 6677.00 6321.57 82.00
2002 29.3076 6455.00 6331.10 80.00
2003 29.3207 6499.00 6337.44 81.00
2004 29.3339 6527.00 6344.69 81.00
2005 29.3470 6581.00 6352.49 81.00
2006 29.3601 6487.00 6357.71 81.00
2007 29.3732 6606.00 6366.26 81.00
2008 29.3864 6611.00 6369.00 81.00
2009 29.3995 6607.00 6368.13 81.00
2010 29.4126 6375.00 6366.38 80.00
2011 29.4258 6562.00 6367.53 81.00
2012 29.4389 6548.00 6374.37 81.00
2013 29.4520 6453.00 6388.23 80.00
2014 29.4652 6426.00 6410.10 80.00
2015 29.4783 6760.00 6441.83 82.00
2016 29.4914 6770.00 6486.07 82.00
2017 29.5046 6736.00 6544.77 82.00
2018 29.5177 6903.00 6617.96 83.00
2019 29.5308 6949.00 6702.93 83.00
2020 29.5439 6900.00 6795.00 83.00
2021 29.5571 7024.00 6890.41 84.00
2022 29.5702 7010.00 6987.10 84.00
2023 29.5833 7269.00 7095.93 85.00
2024 29.5965 7003.00 7212.10 84.00
2025 29.6096 6878.00 7321.56 83.00
2026 29.6227 7123.00 7409.12 84.00
2027 29.6359 7067.00 7470.14 84.00
2028 29.6490 6979.00 7509.38 84.00
2029 29.6621 6790.00 7531.25 82.00
2030 29.6752 6894.00 7522.55 83.00
2031 29.6884 6786.00 7473.24 82.00
2032 29.7015 6657.00 7392.14 82.00
2033 29.7146 6578.00 7298.75 81.00
2034 29.7278 6454.00 7205.06 80.00
2035 29.7409 6518.00 7108.80 81.00
2036 29.7540 6615.00 7002.65 81.00
2037 29.7672 6597.00 6892.25 81.00
2038 29.7803 6580.00 6793.17 81.00
2039 29.7934 6620.00 6719.10 81.00
2040 29.8065 6776.00 6675.21 82.00
2041 29.8197 6856.00 6660.99 83.00
2042 29.8328 6903.00 6674.49 83.00
2043 29.8459 7356.00 6715.21 86.00
2044 29.8591 7207.00 6779.46 85.00
2045 29.8722 7560.00 6856.70 87.00
2046 29.8853 7707.00 6927.82 88.00
2047 29.8985 7833.00 6969.70 89.00
2048 29.9116 8097.00 6970.16 90.00
2049 29.9247 7953.00 6946.77 89.00
2050 29.9379 7857.00 6914.13 89.00
2051 29.9510 7683.00 6898.19 88.00
2052 29.9641 7488.00 6904.67 87.00
2053 29.9772 7406.00 6930.28 86.00
2054 29.9904 7220.00 6974.25 85.00
2055 30.0035 7169.00 7048.28 85.00
2056 30.0166 7144.00 7153.04 85.00
2057 30.0298 7009.00 7291.52 84.00
2058 30.0429 7146.00 7444.70 85.00
2059 30.0560 7151.00 7577.90 85.00
2060 30.0692 7052.00 7651.27 84.00
2061 30.0823 7347.00 7648.13 86.00
2062 30.0954 7266.00 7592.72 85.00
2063 30.1085 7334.00 7526.46 86.00
2064 30.1217 7304.00 7473.90 85.00
2065 30.1348 7313.00 7434.48 86.00
2066 30.1479 7563.00 7397.66 87.00
2067 30.1611 7281.00 7363.56 85.00
2068 30.1742 7519.00 7350.35 87.00
2069 30.1873 7554.00 7380.83 87.00
2070 30.2005 7619.00 7467.72 87.00
2071 30.2136 7696.00 7608.33 88.00
2072 30.2267 7651.00 7781.88 87.00
2073 30.2398 7770.00 7951.54 88.00
2074 30.2530 7848.00 8048.30 89.00
2075 30.2661 7693.00 8030.76 88.00
2076 30.2792 7502.00 7904.80 87.00
2077 30.2924 7334.00 7724.68 86.00
2078 30.3055 7364.00 7542.94 86.00
2079 30.3186 7173.00 7377.86 85.00
2080 30.3318 7072.00 7207.53 84.00
2081 30.3449 6619.00 7013.23 81.00
2082 30.3580 6722.00 6797.12 82.00
2083 30.3711 6367.00 6587.18 80.00
2084 30.3843 6034.00 6397.38 78.00
2085 30.3974 6002.00 6245.11 77.00
2086 30.4105 6193.00 6126.48 79.00
2087 30.4237 5973.00 6038.82 77.00
2088 30.4368 6048.00 5976.68 78.00
2089 30.4499 5858.00 5934.94 77.00
2090 30.4631 5901.00 5909.72 77.00
2091 30.4762 6028.00 5898.38 78.00
2092 30.4893 6042.00 5898.98 78.00
2093 30.5025 6093.00 5909.56 78.00
2094 30.5156 6189.00 5927.33 79.00
2095 30.5287 6126.00 5949.65 78.00
2096 30.5418 6212.00 5970.22 79.00
2097 30.5550 6350.00 5982.02 80.00
2098 30.5681 6384.00 5980.65 80.00
2099 30.5812 6341.00 5967.44 80.00
2100 30.5944 6197.00 5962.48 79.00
2101 30.6075 6195.00 5954.15 79.00
2102 30.6206 6110.00 5953.49 78.00
2103 30.6338 6229.00 5958.75 79.00
2104 30.6469 6416.00 5966.14 80.00
2105 30.6600 6290.00 5977.97 79.00
2106 30.6731 6137.00 5999.53 78.00
2107 30.6863 6199.00 6019.66 79.00
2108 30.6994 6261.00 6038.73 79.00
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5539 75.7494 2365.00 2306.89 49.00
5540 75.7625 2296.00 2303.97 48.00
5541 75.7757 2284.00 2302.14 48.00
5542 75.7888 2253.00 2301.43 47.00
5543 75.8019 2364.00 2301.72 49.00
5544 75.8151 2350.00 2302.87 48.00
5545 75.8282 2316.00 2304.68 48.00
5546 75.8413 2286.00 2306.96 48.00
5547 75.8544 2275.00 2309.46 48.00
5548 75.8676 2307.00 2312.02 48.00
5549 75.8807 2340.00 2314.56 48.00
5550 75.8938 2299.00 2317.14 48.00
5551 75.9070 2328.00 2320.03 48.00
5552 75.9201 2407.00 2322.94 49.00
5553 75.9332 2283.00 2326.17 48.00
5554 75.9464 2369.00 2329.82 49.00
5555 75.9595 2300.00 2334.01 48.00
5556 75.9726 2320.00 2338.87 48.00
5557 75.9857 2254.00 2344.72 47.00
5558 75.9989 2352.00 2351.10 48.00
5559 76.0120 2282.00 2358.05 48.00
5560 76.0251 2324.00 2365.24 48.00
5561 76.0383 2382.00 2372.40 49.00
5562 76.0514 2388.00 2378.94 49.00
5563 76.0645 2248.00 2384.70 47.00
5564 76.0777 2461.00 2389.25 50.00
5565 76.0908 2348.00 2392.46 48.00
5566 76.1039 2193.00 2393.52 47.00
5567 76.1171 2378.00 2392.50 49.00
5568 76.1302 2351.00 2389.20 48.00
5569 76.1433 2300.00 2384.08 48.00
5570 76.1564 2340.00 2377.76 48.00
5571 76.1696 2309.00 2370.99 48.00
5572 76.1827 2346.00 2364.38 48.00
5573 76.1958 2367.00 2358.84 49.00
5574 76.2090 2278.00 2354.52 48.00
5575 76.2221 2379.00 2351.57 49.00
5576 76.2352 2278.00 2349.79 48.00
5577 76.2484 2264.00 2348.68 48.00
5578 76.2615 2335.00 2348.15 48.00
5579 76.2746 2381.00 2347.49 49.00
5580 76.2878 2352.00 2346.75 48.00
5581 76.3009 2274.00 2346.01 48.00
5582 76.3140 2201.00 2345.13 47.00
5583 76.3271 2302.00 2344.05 48.00
5584 76.3403 2328.00 2342.23 48.00
5585 76.3534 2287.00 2339.64 48.00
5586 76.3665 2423.00 2336.40 49.00
5587 76.3797 2351.00 2332.64 48.00
5588 76.3928 2352.00 2328.54 48.00
5589 76.4059 2341.00 2324.57 48.00
5590 76.4191 2412.00 2320.91 49.00
5591 76.4322 2266.00 2317.56 48.00
5592 76.4453 2275.00 2314.29 48.00
5593 76.4584 2313.00 2310.71 48.00
5594 76.4716 2362.00 2306.70 49.00
5595 76.4847 2323.00 2302.11 48.00
5596 76.4978 2288.00 2296.98 48.00
5597 76.5110 2316.00 2291.88 48.00
5598 76.5241 2317.00 2287.15 48.00
5599 76.5372 2180.00 2283.37 47.00
5600 76.5504 2286.00 2280.82 48.00
5601 76.5635 2281.00 2279.69 48.00
5602 76.5766 2290.00 2279.99 48.00
5603 76.5897 2191.00 2281.60 47.00
5604 76.6029 2274.00 2284.24 48.00
5605 76.6160 2314.00 2287.51 48.00
5606 76.6291 2258.00 2290.92 48.00
5607 76.6423 2256.00 2293.85 47.00
5608 76.6554 2239.00 2295.57 47.00
5609 76.6685 2251.00 2295.42 47.00
5610 76.6817 2274.00 2292.85 48.00
5611 76.6948 2169.00 2287.77 47.00
5612 76.7079 2239.00 2280.61 47.00
5613 76.7210 2248.00 2271.69 47.00
5614 76.7342 2194.00 2261.82 47.00
5615 76.7473 2240.00 2251.96 47.00
5616 76.7604 2222.00 2242.94 47.00
5617 76.7736 2300.00 2235.23 48.00
5618 76.7867 2214.00 2229.35 47.00
5619 76.7998 2267.00 2225.29 48.00
5620 76.8130 2217.00 2223.04 47.00
5621 76.8261 2217.00 2222.36 47.00
5622 76.8392 2287.00 2223.00 48.00
5623 76.8523 2265.00 2224.54 48.00
5624 76.8655 2221.00 2226.62 47.00
5625 76.8786 2255.00 2228.83 47.00
5626 76.8917 2213.00 2230.94 47.00
5627 76.9049 2253.00 2232.74 47.00
5628 76.9180 2229.00 2234.02 47.00
5629 76.9311 2313.00 2234.83 48.00
5630 76.9443 2272.00 2235.32 48.00
5631 76.9574 2256.00 2235.61 47.00
5632 76.9705 2263.00 2235.71 48.00
5633 76.9837 2240.00 2235.82 47.00
5634 76.9968 2272.00 2235.69 48.00
5635 77.0099 2255.00 2235.20 47.00
5636 77.0230 2200.00 2234.10 47.00
5637 77.0362 2353.00 2232.27 49.00
5638 77.0493 2241.00 2229.83 47.00
5639 77.0624 2353.00 2226.86 49.00
5640 77.0756 2239.00 2223.75 47.00
5641 77.0887 2268.00 2221.04 48.00
5642 77.1018 2147.00 2218.92 46.00
5643 77.1150 2250.00 2217.79 47.00
5644 77.1281 2268.00 2217.79 48.00
5645 77.1412 2243.00 2219.19 47.00
5646 77.1544 2180.00 2222.04 47.00
5647 77.1675 2265.00 2226.20 48.00
5648 77.1806 2248.00 2231.58 47.00
5649 77.1937 2309.00 2237.55 48.00
5650 77.2069 2225.00 2243.90 47.00
5651 77.2200 2267.00 2250.41 48.00
5652 77.2331 2210.00 2255.79 47.00
5653 77.2463 2281.00 2259.43 48.00
5654 77.2594 2288.00 2261.03 48.00
5655 77.2725 2231.00 2260.21 47.00
5656 77.2857 2274.00 2257.17 48.00
5657 77.2988 2137.00 2252.09 46.00
5658 77.3119 2273.00 2245.89 48.00
5659 77.3250 2334.00 2239.55 48.00
5660 77.3382 2229.00 2233.87 47.00
5661 77.3513 2273.00 2229.70 48.00
5662 77.3644 2217.00 2227.48 47.00
5663 77.3776 2293.00 2227.82 48.00
5664 77.3907 2319.00 2230.70 48.00
5665 77.4038 2329.00 2235.95 48.00
5666 77.4170 2260.00 2243.16 48.00
5667 77.4301 2277.00 2252.00 48.00
5668 77.4432 2287.00 2261.76 48.00
5669 77.4563 2336.00 2271.79 48.00
5670 77.4695 2326.00 2281.27 48.00
5671 77.4826 2294.00 2289.55 48.00
5672 77.4957 2352.00 2295.86 48.00
5673 77.5089 2291.00 2299.84 48.00
5674 77.5220 2322.00 2301.48 48.00
5675 77.5351 2243.00 2301.08 47.00
5676 77.5483 2245.00 2299.50 47.00
5677 77.5614 2254.00 2297.37 47.00
5678 77.5745 2295.00 2295.23 48.00
5679 77.5876 2311.00 2293.41 48.00
5680 77.6008 2183.00 2292.20 47.00
5681 77.6139 2306.00 2291.66 48.00
5682 77.6270 2269.00 2291.96 48.00
5683 77.6402 2278.00 2293.27 48.00
5684 77.6533 2354.00 2295.15 49.00
5685 77.6664 2301.00 2297.43 48.00
5686 77.6796 2355.00 2299.77 49.00
5687 77.6927 2303.00 2301.62 48.00
5688 77.7058 2313.00 2302.60 48.00
5689 77.7189 2341.00 2302.44 48.00
5690 77.7321 2311.00 2301.34 48.00
5691 77.7452 2311.00 2299.48 48.00
5692 77.7583 2356.00 2297.26 49.00
5693 77.7715 2285.00 2295.11 48.00
5694 77.7846 2265.00 2293.24 48.00
5695 77.7977 2416.00 2291.72 49.00
5696 77.8109 2338.00 2290.49 48.00
5697 77.8240 2339.00 2289.34 48.00
5698 77.8371 2309.00 2287.91 48.00
5699 77.8503 2280.00 2286.46 48.00
5700 77.8634 2266.00 2285.04 48.00
5701 77.8765 2186.00 2283.90 47.00
5702 77.8896 2252.00 2283.13 47.00
5703 77.9028 2273.00 2282.77 48.00
5704 77.9159 2269.00 2282.41 48.00
5705 77.9290 2304.00 2281.76 48.00
5706 77.9422 2281.00 2280.04 48.00
5707 77.9553 2267.00 2276.93 48.00
5708 77.9684 2262.00 2272.17 48.00
5709 77.9816 2235.00 2266.28 47.00
5710 77.9947 2285.00 2259.15 48.00
5711 78.0078 2145.00 2251.62 46.00
5712 78.0209 2265.00 2244.12 48.00
5713 78.0341 2265.00 2237.15 48.00
5714 78.0472 2212.00 2231.19 47.00
5715 78.0603 2315.00 2226.45 48.00
5716 78.0735 2282.00 2222.77 48.00
5717 78.0866 2269.00 2220.39 48.00
5718 78.0997 2189.00 2219.21 47.00
5719 78.1129 2250.00 2219.08 47.00
5720 78.1260 2225.00 2220.00 47.00
5721 78.1391 2307.00 2221.97 48.00
5722 78.1523 2205.00 2224.70 47.00
5723 78.1654 2186.00 2228.14 47.00
5724 78.1785 2271.00 2231.99 48.00
5725 78.1916 2175.00 2235.91 47.00
5726 78.2048 2261.00 2239.69 48.00
5727 78.2179 2156.00 2243.25 46.00
5728 78.2310 2261.00 2246.34 48.00
5729 78.2442 2216.00 2248.92 47.00
5730 78.2573 2179.00 2250.58 47.00
5731 78.2704 2186.00 2251.08 47.00
5732 78.2836 2228.00 2250.00 47.00
5733 78.2967 2160.00 2246.89 46.00
5734 78.3098 2165.00 2241.74 47.00
5735 78.3229 2161.00 2234.64 46.00
5736 78.3361 2173.00 2226.10 47.00
5737 78.3492 2186.00 2217.01 47.00
5738 78.3623 2293.00 2208.27 48.00
5739 78.3755 2199.00 2200.69 47.00
5740 78.3886 2180.00 2194.82 47.00
5741 78.4017 2194.00 2191.02 47.00
5742 78.4149 2206.00 2189.25 47.00
5743 78.4280 2185.00 2189.37 47.00
5744 78.4411 2246.00 2191.00 47.00
5745 78.4542 2189.00 2193.84 47.00
5746 78.4674 2218.00 2197.55 47.00
5747 78.4805 2201.00 2201.66 47.00
5748 78.4936 2178.00 2205.48 47.00
5749 78.5068 2183.00 2208.99 47.00
5750 78.5199 2233.00 2211.46 47.00
5751 78.5330 2151.00 2212.97 46.00
5752 78.5462 2289.00 2213.38 48.00
5753 78.5593 2220.00 2212.94 47.00
5754 78.5724 2186.00 2212.06 47.00
5755 78.5855 2134.00 2211.48 46.00
5756 78.5987 2181.00 2211.61 47.00
5757 78.6118 2241.00 2212.93 47.00
5758 78.6249 2220.00 2215.75 47.00
5759 78.6381 2243.00 2220.07 47.00
5760 78.6512 2179.00 2225.92 47.00
5761 78.6643 2234.00 2233.05 47.00
5762 78.6775 2219.00 2241.39 47.00
5763 78.6906 2164.00 2250.59 47.00
5764 78.7037 2364.00 2260.60 49.00
5765 78.7169 2295.00 2271.09 48.00
5766 78.7300 2360.00 2281.90 49.00
5767 78.7431 2297.00 2292.85 48.00
5768 78.7562 2328.00 2303.44 48.00
5769 78.7694 2255.00 2313.17 47.00
5770 78.7825 2367.00 2321.44 49.00
5771 78.7956 2345.00 2327.62 48.00
5772 78.8088 2360.00 2331.19 49.00
5773 78.8219 2358.00 2331.78 49.00
5774 78.8350 2268.00 2329.48 48.00
5775 78.8482 2281.00 2324.72 48.00
5776 78.8613 2284.00 2318.29 48.00
5777 78.8744 2211.00 2311.41 47.00
5778 78.8875 2350.00 2305.18 48.00
5779 78.9007 2339.00 2300.23 48.00
5780 78.9138 2322.00 2297.26 48.00
5781 78.9269 2421.00 2296.23 49.00
5782 78.9401 2288.00 2297.21 48.00
5783 78.9532 2348.00 2300.10 48.00
5784 78.9663 2359.00 2304.75 49.00
5785 78.9795 2341.00 2310.95 48.00
5786 78.9926 2285.00 2318.45 48.00
5787 79.0057 2366.00 2326.60 49.00
5788 79.0188 2352.00 2334.99 48.00
5789 79.0320 2337.00 2342.69 48.00
5790 79.0451 2363.00 2349.10 49.00
5791 79.0582 2268.00 2353.60 48.00
5792 79.0714 2443.00 2355.82 49.00
5793 79.0845 2300.00 2355.55 48.00
5794 79.0976 2292.00 2353.01 48.00
5795 79.1108 2238.00 2348.55 47.00
5796 79.1239 2346.00 2343.16 48.00
5797 79.1370 2457.00 2337.40 50.00
5798 79.1501 2293.00 2332.01 48.00
5799 79.1633 2310.00 2327.53 48.00
5800 79.1764 2282.00 2324.32 48.00
5801 79.1895 2289.00 2322.46 48.00
5802 79.2027 2281.00 2321.79 48.00
5803 79.2158 2223.00 2322.02 47.00
5804 79.2289 2312.00 2322.76 48.00
5805 79.2421 2358.00 2323.65 49.00
5806 79.2552 2327.00 2324.44 48.00
5807 79.2683 2336.00 2324.96 48.00
5808 79.2815 2281.00 2325.42 48.00
5809 79.2946 2328.00 2325.99 48.00
5810 79.3077 2245.00 2326.91 47.00
5811 79.3208 2344.00 2328.28 48.00
5812 79.3340 2304.00 2330.16 48.00
5813 79.3471 2375.00 2332.19 49.00
5814 79.3602 2412.00 2334.86 49.00
5815 79.3734 2376.00 2338.00 49.00
5816 79.3865 2352.00 2341.71 48.00
5817 79.3996 2365.00 2346.01 49.00
5818 79.4128 2361.00 2350.80 49.00
5819 79.4259 2338.00 2356.05 48.00
5820 79.4390 2287.00 2361.37 48.00
5821 79.4521 2436.00 2366.87 49.00
5822 79.4653 2328.00 2372.11 48.00
5823 79.4784 2368.00 2376.91 49.00
5824 79.4915 2461.00 2381.07 50.00
5825 79.5047 2333.00 2384.48 48.00
5826 79.5178 2422.00 2387.03 49.00
5827 79.5309 2433.00 2388.83 49.00
5828 79.5441 2389.00 2389.62 49.00
5829 79.5572 2358.00 2389.69 49.00
5830 79.5703 2364.00 2388.89 49.00
5831 79.5835 2389.00 2387.25 49.00
5832 79.5966 2466.00 2384.94 50.00
5833 79.6097 2443.00 2382.05 49.00
5834 79.6228 2344.00 2378.59 48.00
5835 79.6360 2429.00 2374.78 49.00
5836 79.6491 2365.00 2370.60 49.00
5837 79.6622 2364.00 2366.42 49.00
5838 79.6754 2266.00 2362.45 48.00
5839 79.6885 2396.00 2358.99 49.00
5840 79.7016 2310.00 2356.18 48.00
5841 79.7148 2373.00 2354.01 49.00
5842 79.7279 2419.00 2352.19 49.00
5843 79.7410 2373.00 2350.59 49.00
5844 79.7541 2415.00 2349.01 49.00
5845 79.7673 2439.00 2347.36 49.00
5846 79.7804 2316.00 2345.33 48.00
5847 79.7935 2343.00 2342.91 48.00
5848 79.8067 2382.00 2339.82 49.00
5849 79.8198 2298.00 2336.21 48.00
5850 79.8329 2310.00 2331.76 48.00
5851 79.8461 2332.00 2326.49 48.00
5852 79.8592 2297.00 2320.29 48.00
5853 79.8723 2312.00 2313.10 48.00
5854 79.8854 2287.00 2305.11 48.00
5855 79.8986 2282.00 2296.66 48.00
5856 79.9117 2281.00 2288.15 48.00
5857 79.9248 2294.00 2279.92 48.00
5858 79.9380 2238.00 2272.36 47.00
5859 79.9511 2246.00 2265.53 47.00
5860 79.9642 2210.00 2259.51 47.00
5861 79.9774 2203.00 2254.16 47.00
5862 79.9905 2251.00 2249.43 47.00
5863 80.0036 2300.00 2245.13 48.00
5864 80.0167 2250.00 2241.14 47.00

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1495586'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_publcif_datablock.id            {c0d338b5-959c-45bd-9872-6bd9c5d1bf07}
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C26 H28 Cl2 N5 O4'
_chemical_formula_weight         545.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.5877(6)
_cell_length_b                   12.4760(12)
_cell_length_c                   12.9719(7)
_cell_angle_alpha                80.606(4)
_cell_angle_beta                 77.792(4)
_cell_angle_gamma                71.174(4)
_cell_volume                     1427.84(19)


_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_special_details            ?

_exptl_crystal_density_diffrn    1.2687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             570

_pd_spec_size_axial              ?
_pd_spec_size_equat              ?
_pd_spec_size_thick              ?
_pd_spec_mounting                ?
_pd_spec_mount_mode              ?
_pd_spec_shape                   ?
_pd_char_particle_morphology     ?
_pd_char_colour                  white
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    2.37
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_pd_instr_location               ?
_pd_calibration_special_details  ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_detector                 ?
_diffrn_detector_type            ?

_pd_meas_scan_method             ?
_pd_meas_special_details         ?
_pd_meas_number_of_points        7312
_pd_meas_2theta_range_min        4.007
_pd_meas_2theta_range_max        100.002
_pd_meas_2theta_range_inc        0.013

_diffrn_radiation_probe          x-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  '25 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.0224
_pd_proc_ls_prof_wR_factor       0.0286
_pd_proc_ls_prof_wR_expected     0.0148

_refine_special_details          ?

_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_gt          0.0766
_refine_ls_R_factor_all          0.0876
_refine_ls_wR_factor_all         0.0769
_refine_ls_goodness_of_fit_all   1.93
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     150
_refine_ls_number_restraints     91
_refine_ls_number_constraints    146
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0481
_refine_ls_shift/su_mean         0.0074
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

_pd_proc_2theta_range_min        4.007
_pd_proc_2theta_range_max        100.002
_pd_proc_2theta_range_inc        0.013
_pd_proc_wavelength              ?

_pd_block_diffractogram_id       ?

loop_
_pd_proc_info_excluded_regions
'from -280 to -300.000'
_pd_proc_info_data_reduction     ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.3639 0.7018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
C2 . Cl1 . 1.735 0.001
C3 . C2 . 1.378 0.001
C34 . C2 . 1.391 0.001
C4 . C3 . 1.386 0.001
C33 . C34 . 1.388 0.001
O35 . C34 . 1.355 0.001
Cl5 . C4 . 1.737 0.001
C6 . C4 . 1.396 0.001
C6 . C33 . 1.391 0.001
C36 . O35 . 1.428 0.001
N7 . C6 . 1.411 0.001
C8 . N7 . 1.37 0.001
C9 . C8 . 1.4 0.001
C15 . C8 . 1.433 0.001
C10 . C9 . 1.433 0.001
C12 . C9 . 1.414 0.001
C14 . C15 . 1.415 0.001
C16 . C15 . 1.415 0.001
N13 . C12 . 1.312 0.001
N13 . C14 . 1.37 0.001
C21 . C14 . 1.41 0.001
C17 . C16 . 1.37 0.001
C20 . C21 . 1.359 0.001
C20 . C17 . 1.431 0.001
O18 . C17 . 1.357 0.001
O22 . C20 . 1.358 0.001
C19 . O18 . 1.429 0.001
C23 . O22 . 1.422 0.001
C24 . C23 . 1.528 0.001
C25 . C24 . 1.507 0.001
N26 . C25 . 1.473 0.001
C27 . N26 . 1.428 0.001
C32 . N26 . 1.458 0.001
C28 . C27 . 1.495 0.001
C31 . C32 . 1.515 0.001
N29 . C28 . 1.462 0.001
N29 . C31 . 1.449 0.001
C30 . N29 . 1.454 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
C3 . C2 . Cl1 . 119.894 0.01
C34 . C2 . Cl1 . 118.997 0.01
C34 . C2 . C3 . 121.109 0.01
C4 . C3 . C2 . 119.927 0.01
C33 . C34 . C2 . 118.625 0.01
O35 . C34 . C2 . 116.479 0.01
Cl5 . C4 . C3 . 118.637 0.01
C6 . C4 . C3 . 120.092 0.01
O35 . C34 . C33 . 124.894 0.01
C6 . C33 . C34 . 121.135 0.01
C36 . O35 . C34 . 117.358 0.01
C6 . C4 . Cl5 . 121.256 0.01
C33 . C6 . C4 . 119.101 0.01
N7 . C6 . C4 . 121.991 0.01
N7 . C6 . C33 . 118.799 0.01
C8 . N7 . C6 . 125.646 0.01
C9 . C8 . N7 . 123.913 0.01
C15 . C8 . N7 . 119.257 0.01
C15 . C8 . C9 . 116.828 0.01
C10 . C9 . C8 . 124.719 0.01
C12 . C9 . C8 . 119.769 0.01
C14 . C15 . C8 . 118.13 0.01
C16 . C15 . C8 . 122.879 0.01
C12 . C9 . C10 . 115.424 0.01
N13 . C12 . C9 . 124.616 0.01
C16 . C15 . C14 . 118.989 0.01
N13 . C14 . C15 . 123.903 0.01
C21 . C14 . C15 . 119.136 0.01
C17 . C16 . C15 . 120.87 0.01
C14 . N13 . C12 . 116.729 0.01
C21 . C14 . N13 . 116.923 0.01
C20 . C21 . C14 . 121.293 0.01
C20 . C17 . C16 . 119.768 0.01
O18 . C17 . C16 . 125.739 0.01
C17 . C20 . C21 . 119.877 0.01
O22 . C20 . C21 . 125.2 0.01
O18 . C17 . C20 . 114.492 0.01
O22 . C20 . C17 . 114.923 0.01
C19 . O18 . C17 . 116.996 0.01
C23 . O22 . C20 . 116.781 0.01
C24 . C23 . O22 . 107.692 0.01
C25 . C24 . C23 . 108.383 0.01
N26 . C25 . C24 . 113.709 0.01
C27 . N26 . C25 . 98.905 0.01
C32 . N26 . C25 . 113.774 0.01
C32 . N26 . C27 . 110.013 0.01
C28 . C27 . N26 . 110.875 0.01
C31 . C32 . N26 . 110.496 0.01
N29 . C28 . C27 . 109.252 0.01
N29 . C31 . C32 . 109.394 0.01
C31 . N29 . C28 . 106.095 0.01
C30 . N29 . C28 . 109.774 0.01
C30 . N29 . C31 . 110.505 0.01

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1w O 0.7453(17) 0.2848(13) 0.7196(13) Uiso 0.053(2) 2 1 d . . .
Cl1 Cl 0.6628(9) 0.7419(7) 1.0351(5) Uiso 0.140(7) 2 1 d . . .
C2 C 0.6079(6) 0.6658(5) 0.9586(5) Uiso 0.053(2) 2 1 d . . .
C3 C 0.4585(6) 0.6891(8) 0.9543(9) Uiso 0.053(2) 2 1 d . . .
C4 C 0.4145(6) 0.6276(5) 0.8939(6) Uiso 0.053(2) 2 1 d . . .
Cl5 Cl 0.2249(6) 0.6546(7) 0.8952(6) Uiso 0.096(5) 2 1 d . . .
C6 C 0.5216(7) 0.5440(5) 0.8357(4) Uiso 0.053(2) 2 1 d . . .
N7 N 0.4824(9) 0.4830(5) 0.7694(4) Uiso 0.053(2) 2 1 d . . .
C8 C 0.4226(7) 0.5283(4) 0.6790(4) Uiso 0.053(2) 2 1 d . . .
C9 C 0.3988(10) 0.6422(4) 0.6369(5) Uiso 0.053(2) 2 1 d . . .
C10 C 0.454(3) 0.7216(8) 0.6720(14) Uiso 0.053(2) 2 1 d . . .
N11 N 0.444(3) 0.8264(17) 0.7065(17) Uiso 0.053(2) 2 1 d . . .
C12 C 0.3233(19) 0.6838(5) 0.5491(10) Uiso 0.053(2) 2 1 d . . .
N13 N 0.2732(13) 0.6223(5) 0.5013(8) Uiso 0.053(2) 2 1 d . . .
C14 C 0.2997(6) 0.5096(5) 0.5388(5) Uiso 0.053(2) 2 1 d . . .
C15 C 0.3748(6) 0.4579(4) 0.6255(4) Uiso 0.053(2) 2 1 d . . .
C16 C 0.3931(10) 0.3411(5) 0.6588(6) Uiso 0.053(2) 2 1 d . . .
C17 C 0.3321(7) 0.2801(5) 0.6123(4) Uiso 0.053(2) 2 1 d . . .
O18 O 0.3272(11) 0.1723(5) 0.6458(7) Uiso 0.053(2) 2 1 d . . .
C19 C 0.4588(12) 0.0925(7) 0.679(2) Uiso 0.053(2) 2 1 d . . .
C20 C 0.2598(6) 0.3320(5) 0.5229(5) Uiso 0.053(2) 2 1 d . . .
C21 C 0.2416(12) 0.4441(6) 0.4901(8) Uiso 0.053(2) 2 1 d . . .
O22 O 0.2213(12) 0.2599(5) 0.4740(8) Uiso 0.053(2) 2 1 d . . .
C23 C 0.0933(8) 0.3072(8) 0.4238(10) Uiso 0.053(2) 2 1 d . . .
C33 C 0.6721(6) 0.5238(8) 0.8389(8) Uiso 0.053(2) 2 1 d . . .
C34 C 0.7169(5) 0.5837(5) 0.9005(6) Uiso 0.053(2) 2 1 d . . .
O35 O 0.8604(6) 0.5669(10) 0.9107(12) Uiso 0.053(2) 2 1 d . . .
C36 C 0.9744(6) 0.4854(18) 0.8494(15) Uiso 0.053(2) 2 1 d . . .
C24 C 0.1261(17) 0.2525(8) 0.3206(6) Uiso 0.053(2) 2 1 d . . .
H1c3 H 0.385045 0.747728 0.992933 Uiso 0.0632 2 1 d . . .
H1c12 H 0.307549 0.762532 0.522756 Uiso 0.0632 2 1 d . . .
H1c16 H 0.448941 0.304249 0.714758 Uiso 0.0632 2 1 d . . .
H1c19 H 0.535999 0.128573 0.668018 Uiso 0.0632 2 1 d . . .
H2c19 H 0.436832 0.066474 0.752236 Uiso 0.0632 2 1 d . . .
H3c19 H 0.491914 0.028863 0.637297 Uiso 0.0632 2 1 d . . .
H1c21 H 0.188099 0.479356 0.432564 Uiso 0.0632 2 1 d . . .
H1c23 H 0.075572 0.387916 0.408015 Uiso 0.0632 2 1 d . . .
H2c23 H 0.008637 0.289973 0.469229 Uiso 0.0632 2 1 d . . .
H1c33 H 0.746271 0.46757 0.797842 Uiso 0.0632 2 1 d . . .
H1c36 H 0.934986 0.427489 0.838004 Uiso 0.0632 2 1 d . . .
H2c36 H 1.007525 0.522683 0.782231 Uiso 0.0632 2 1 d . . .
H3c36 H 1.057127 0.451392 0.886632 Uiso 0.0632 2 1 d . . .
C30 C 0.0102(17) -0.1805(7) 0.1430(8) Uiso 0.053(2) 2 1 d . . .
N29 N 0.0627(12) -0.1148(6) 0.2008(6) Uiso 0.053(2) 2 1 d . . .
C31 C 0.1276(10) -0.0353(8) 0.1281(5) Uiso 0.053(2) 2 1 d . . .
C32 C 0.1861(8) 0.0291(9) 0.1900(6) Uiso 0.053(2) 2 1 d . . .
N26 N 0.0654(9) 0.0918(5) 0.2666(5) Uiso 0.053(2) 2 1 d . . .
C25 C 0.1175(14) 0.1323(5) 0.3478(6) Uiso 0.053(2) 2 1 d . . .
C27 C -0.0073(11) 0.0161(8) 0.3339(5) Uiso 0.053(2) 2 1 d . . .
C28 C -0.0638(11) -0.0456(9) 0.2702(7) Uiso 0.053(2) 2 1 d . . .
H1c30 H -0.041224 -0.130978 0.089187 Uiso 0.0632 2 1 d . . .
H2c30 H 0.094042 -0.23809 0.110592 Uiso 0.0632 2 1 d . . .
H3c30 H -0.056781 -0.215947 0.191192 Uiso 0.0632 2 1 d . . .
H1c31 H 0.052634 0.017482 0.090867 Uiso 0.0632 2 1 d . . .
H2c31 H 0.208443 -0.076373 0.078203 Uiso 0.0632 2 1 d . . .
H1c32 H 0.262085 -0.023652 0.226424 Uiso 0.0632 2 1 d . . .
H2c32 H 0.229827 0.081269 0.141864 Uiso 0.0632 2 1 d . . .
H1c27 H -0.089485 0.058618 0.382037 Uiso 0.0632 2 1 d . . .
H2c27 H 0.061675 -0.037967 0.375042 Uiso 0.0632 2 1 d . . .
H1c28 H -0.115076 -0.094052 0.316993 Uiso 0.0632 2 1 d . . .
H2c28 H -0.131133 0.008543 0.227856 Uiso 0.0632 2 1 d . . .
H1c25 H 0.052924 0.126873 0.414689 Uiso 0.0632 2 1 d . . .
H2c25 H 0.213779 0.081958 0.359102 Uiso 0.0632 2 1 d . . .
H1c24 H 0.052744 0.294957 0.277218 Uiso 0.0632 2 1 d . . .
H2c24 H 0.224685 0.251175 0.284158 Uiso 0.0632 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 C3 . . 1.378(8) ?
C2 C34 . . 1.392(8) ?
C3 C4 . . 1.387(14) ?
C3 H1c3 . . 0.96 ?
C4 C6 . . 1.397(8) ?
Cl5 N7 . . 3.061(9) ?
C6 N7 . . 1.412(10) ?
C6 C33 . . 1.391(9) ?
N7 C8 . . 1.372(8) ?
C8 C9 . . 1.400(7) ?
C8 C15 . . 1.433(10) ?
C9 C10 . . 1.43(2) ?
C9 C12 . . 1.415(17) ?
C10 N11 . . 1.42(3) ?
C12 N13 . . 1.312(19) ?
C12 H1c12 . . 0.96 ?
N13 C14 . . 1.370(8) ?
C14 C15 . . 1.416(8) ?
C14 C21 . . 1.411(13) ?
C15 C16 . . 1.415(8) ?
C16 C17 . . 1.369(12) ?
C16 H1c16 . . 0.96 ?
C17 O18 . . 1.357(9) ?
C17 C20 . . 1.431(9) ?
O18 C19 . . 1.429(16) ?
C19 H1c19 . . 0.96 ?
C19 H2c19 . . 0.96 ?
C19 H3c19 . . 0.96 ?
C20 C21 . . 1.359(9) ?
C20 O22 . . 1.359(13) ?
C21 H1c21 . . 0.96 ?
O22 C23 . . 1.422(15) ?
C23 C24 . . 1.529(16) ?
C23 H1c23 . . 0.9599 ?
C23 H2c23 . . 0.96 ?
C33 C34 . . 1.389(14) ?
C33 H1c33 . . 0.96 ?
C34 O35 . . 1.355(10) ?
O35 C36 . . 1.43(2) ?
C36 H1c36 . . 0.9599 ?
C36 H2c36 . . 0.96 ?
C36 H3c36 . . 0.96 ?
C24 C25 . . 1.508(14) ?
C24 H1c24 . . 0.96 ?
C24 H2c24 . . 0.96 ?
C30 N29 . . 1.454(18) ?
C30 H1c30 . . 0.96 ?
C30 H2c30 . . 0.96 ?
C30 H3c30 . . 0.96 ?
N29 C31 . . 1.451(12) ?
N29 C28 . . 1.464(12) ?
C31 C32 . . 1.515(15) ?
C31 H1c31 . . 0.96 ?
C31 H2c31 . . 0.96 ?
C32 N26 . . 1.457(10) ?
C32 H1c32 . . 0.96 ?
C32 H2c32 . . 0.96 ?
N26 C25 . . 1.474(14) ?
N26 C27 . . 1.427(12) ?
C25 H1c25 . . 0.96 ?
C25 H2c25 . . 0.96 ?
C27 C28 . . 1.496(16) ?
C27 H1c27 . . 0.96 ?
C27 H2c27 . . 0.96 ?
C28 H1c28 . . 0.96 ?
C28 H2c28 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 C2 C34 . . . 121.1(8) ?
C2 C3 C4 . . . 119.9(7) ?
C2 C3 H1c3 . . . 120.04 ?
C4 C3 H1c3 . . . 120.04 ?
C3 C4 C6 . . . 120.1(5) ?
C4 C6 N7 . . . 122.0(6) ?
C4 C6 C33 . . . 119.1(7) ?
N7 C6 C33 . . . 118.8(6) ?
Cl5 N7 C6 . . . 63.3(3) ?
Cl5 N7 C8 . . . 89.7(4) ?
C6 N7 C8 . . . 125.6(5) ?
N7 C8 C9 . . . 123.9(7) ?
N7 C8 C15 . . . 119.2(5) ?
C9 C8 C15 . . . 116.8(5) ?
C8 C9 C10 . . . 124.7(9) ?
C8 C9 C12 . . . 119.8(8) ?
C10 C9 C12 . . . 115.4(8) ?
C9 C10 N11 . . . 156(2) ?
C9 C12 N13 . . . 124.6(7) ?
C9 C12 H1c12 . . . 117.7 ?
N13 C12 H1c12 . . . 117.69 ?
C12 N13 C14 . . . 116.7(9) ?
N13 C14 C15 . . . 123.9(8) ?
N13 C14 C21 . . . 116.9(7) ?
C15 C14 C21 . . . 119.1(6) ?
C8 C15 C14 . . . 118.1(5) ?
C8 C15 C16 . . . 122.9(6) ?
C14 C15 C16 . . . 119.0(7) ?
C15 C16 C17 . . . 120.8(7) ?
C15 C16 H1c16 . . . 119.58 ?
C17 C16 H1c16 . . . 119.58 ?
C16 C17 O18 . . . 125.7(7) ?
C16 C17 C20 . . . 119.7(5) ?
O18 C17 C20 . . . 114.5(7) ?
C17 O18 C19 . . . 117.0(10) ?
O18 C19 H1c19 . . . 109.47 ?
O18 C19 H2c19 . . . 109.47 ?
O18 C19 H3c19 . . . 109.47 ?
H1c19 C19 H2c19 . . . 109.47 ?
H1c19 C19 H3c19 . . . 109.47 ?
H2c19 C19 H3c19 . . . 109.47 ?
C17 C20 C21 . . . 119.8(8) ?
C17 C20 O22 . . . 114.9(6) ?
C21 C20 O22 . . . 125.2(8) ?
C14 C21 C20 . . . 121.3(8) ?
C14 C21 H1c21 . . . 119.36 ?
C20 C21 H1c21 . . . 119.36 ?
C20 O22 C23 . . . 116.8(6) ?
O22 C23 C24 . . . 107.7(8) ?
O22 C23 H1c23 . . . 109.47 ?
O22 C23 H2c23 . . . 109.47 ?
C24 C23 H1c23 . . . 109.47 ?
C24 C23 H2c23 . . . 109.47 ?
H1c23 C23 H2c23 . . . 111.19 ?
C6 C33 C34 . . . 121.1(7) ?
C6 C33 H1c33 . . . 119.44 ?
C34 C33 H1c33 . . . 119.43 ?
C2 C34 C33 . . . 118.6(5) ?
C2 C34 O35 . . . 116.5(9) ?
C33 C34 O35 . . . 124.9(8) ?
C34 O35 C36 . . . 117.4(13) ?
O35 C36 H1c36 . . . 109.47 ?
O35 C36 H2c36 . . . 109.47 ?
O35 C36 H3c36 . . . 109.47 ?
H1c36 C36 H2c36 . . . 109.47 ?
H1c36 C36 H3c36 . . . 109.47 ?
H2c36 C36 H3c36 . . . 109.47 ?
C23 C24 C25 . . . 108.4(7) ?
C23 C24 H1c24 . . . 109.47 ?
C23 C24 H2c24 . . . 109.47 ?
C25 C24 H1c24 . . . 109.47 ?
C25 C24 H2c24 . . . 109.47 ?
H1c24 C24 H2c24 . . . 110.54 ?
N29 C30 H1c30 . . . 109.47 ?
N29 C30 H2c30 . . . 109.47 ?
N29 C30 H3c30 . . . 109.47 ?
H1c30 C30 H2c30 . . . 109.47 ?
H1c30 C30 H3c30 . . . 109.47 ?
H2c30 C30 H3c30 . . . 109.47 ?
C30 N29 C31 . . . 110.5(8) ?
C30 N29 C28 . . . 109.8(10) ?
C31 N29 C28 . . . 106.1(7) ?
N29 C31 C32 . . . 109.4(7) ?
N29 C31 H1c31 . . . 109.47 ?
N29 C31 H2c31 . . . 109.47 ?
C32 C31 H1c31 . . . 109.47 ?
C32 C31 H2c31 . . . 109.47 ?
H1c31 C31 H2c31 . . . 109.55 ?
C31 C32 N26 . . . 110.5(7) ?
C31 C32 H1c32 . . . 109.47 ?
C31 C32 H2c32 . . . 109.47 ?
N26 C32 H1c32 . . . 109.47 ?
N26 C32 H2c32 . . . 109.47 ?
H1c32 C32 H2c32 . . . 108.43 ?
C32 N26 C25 . . . 113.8(8) ?
C32 N26 C27 . . . 110.0(7) ?
C25 N26 C27 . . . 98.9(6) ?
C24 C25 N26 . . . 113.7(7) ?
C24 C25 H1c25 . . . 109.47 ?
C24 C25 H2c25 . . . 109.47 ?
N26 C25 H1c25 . . . 109.47 ?
N26 C25 H2c25 . . . 109.47 ?
H1c25 C25 H2c25 . . . 104.87 ?
N26 C27 C28 . . . 110.9(6) ?
N26 C27 H1c27 . . . 109.47 ?
N26 C27 H2c27 . . . 109.47 ?
C28 C27 H1c27 . . . 109.47 ?
C28 C27 H2c27 . . . 109.47 ?
H1c27 C27 H2c27 . . . 108.03 ?
N29 C28 C27 . . . 109.3(9) ?
N29 C28 H1c28 . . . 109.47 ?
N29 C28 H2c28 . . . 109.47 ?
C27 C28 H1c28 . . . 109.47 ?
C27 C28 H2c28 . . . 109.47 ?
H1c28 C28 H2c28 . . . 109.69 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C23 H1c23 C21 . . . 0.96 2.42 2.870(16) 108.59 ?
C36 H1c36 C33 . . . 0.96 2.42 2.810(11) 104.22 ?
C28 H1c28 O18 . . 2_556 0.96 2.46 3.303(16) 147.02 ?


#=======================================================================

# 11. POWDER PROFILE

loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
_pd_proc_ls_weight
1 3.9788 10274.00 10587.40 101.00
2 3.9919 10037.00 10514.50 100.00
3 4.0051 10247.00 10443.90 101.00
4 4.0182 10185.00 10375.40 101.00
5 4.0313 10118.00 10308.90 101.00
6 4.0445 10098.00 10244.50 100.00
7 4.0576 9949.00 10182.00 100.00
8 4.0707 10018.00 10121.50 100.00
9 4.0838 9997.00 10062.80 100.00
10 4.0970 9721.00 10006.00 99.00
11 4.1101 9846.00 9950.96 99.00
12 4.1232 9917.00 9897.62 100.00
13 4.1364 9792.00 9845.98 99.00
14 4.1495 9645.00 9795.97 98.00
15 4.1626 9641.00 9747.57 98.00
16 4.1758 9601.00 9700.70 98.00
17 4.1889 9673.00 9655.36 98.00
18 4.2020 9548.00 9611.47 98.00
19 4.2151 9586.00 9569.02 98.00
20 4.2283 9485.00 9527.96 97.00
21 4.2414 9426.00 9488.24 97.00
22 4.2545 9385.00 9449.83 97.00
23 4.2677 9405.00 9412.71 97.00
24 4.2808 9504.00 9376.82 97.00
25 4.2939 9360.00 9342.12 97.00
26 4.3071 9329.00 9308.60 97.00
27 4.3202 9219.00 9276.20 96.00
28 4.3333 9332.00 9244.90 97.00
29 4.3464 9270.00 9214.67 96.00
30 4.3596 9492.00 9185.48 97.00
31 4.3727 9179.00 9157.28 96.00
32 4.3858 9287.00 9130.05 96.00
33 4.3990 9118.00 9103.76 95.00
34 4.4121 9121.00 9078.39 96.00
35 4.4252 9047.00 9053.90 95.00
36 4.4384 9166.00 9030.24 96.00
37 4.4515 9274.00 9007.43 96.00
38 4.4646 9168.00 8985.42 96.00
39 4.4778 9260.00 8964.18 96.00
40 4.4909 9058.00 8943.68 95.00
41 4.5040 9046.00 8923.91 95.00
42 4.5171 9170.00 8904.83 96.00
43 4.5303 9027.00 8886.43 95.00
44 4.5434 9016.00 8868.68 95.00
45 4.5565 9264.00 8851.55 96.00
46 4.5697 8859.00 8835.03 94.00
47 4.5828 9061.00 8819.08 95.00
48 4.5959 8825.00 8803.70 94.00
49 4.6091 8961.00 8788.86 95.00
50 4.6222 8727.00 8774.54 93.00
51 4.6353 8912.00 8760.72 94.00
52 4.6484 8733.00 8747.37 93.00
53 4.6616 9032.00 8734.49 95.00
54 4.6747 8970.00 8722.05 95.00
55 4.6878 8918.00 8710.03 94.00
56 4.7010 8827.00 8698.42 94.00
57 4.7141 8835.00 8687.20 94.00
58 4.7272 8803.00 8676.36 94.00
59 4.7404 8766.00 8665.86 94.00
60 4.7535 8920.00 8655.71 94.00
61 4.7666 8746.00 8645.89 94.00
62 4.7797 8717.00 8636.37 93.00
63 4.7929 8722.00 8627.15 93.00
64 4.8060 8827.00 8618.22 94.00
65 4.8191 8742.00 8609.54 93.00
66 4.8323 9027.00 8601.13 95.00
67 4.8454 8731.00 8592.95 93.00
68 4.8585 8820.00 8585.01 94.00
69 4.8717 8621.00 8577.27 93.00
70 4.8848 8742.00 8569.75 93.00
71 4.8979 8568.00 8562.41 93.00
72 4.9111 8577.00 8555.25 93.00
73 4.9242 8511.00 8548.26 92.00
74 4.9373 8705.00 8541.44 93.00
75 4.9504 8566.00 8534.76 93.00
76 4.9636 8475.00 8528.22 92.00
77 4.9767 8518.00 8521.81 92.00
78 4.9898 8588.00 8515.52 93.00
79 5.0030 8524.00 8509.33 92.00
80 5.0161 8439.00 8503.25 92.00
81 5.0292 8672.00 8497.27 93.00
82 5.0424 8482.00 8491.36 92.00
83 5.0555 8504.00 8485.53 92.00
84 5.0686 8484.00 8479.77 92.00
85 5.0817 8624.00 8474.08 93.00
86 5.0949 8463.00 8468.43 92.00
87 5.1080 8426.00 8462.83 92.00
88 5.1211 8372.00 8457.27 91.00
89 5.1343 8476.00 8451.75 92.00
90 5.1474 8609.00 8446.25 93.00
91 5.1605 8419.00 8440.77 92.00
92 5.1737 8591.00 8435.31 93.00
93 5.1868 8265.00 8429.86 91.00
94 5.1999 8259.00 8424.41 91.00
95 5.2130 8418.00 8418.96 92.00
96 5.2262 8351.00 8413.50 91.00
97 5.2393 8319.00 8408.03 91.00
98 5.2524 8350.00 8402.55 91.00
99 5.2656 8494.00 8397.05 92.00
100 5.2787 8275.00 8391.52 91.00
101 5.2918 8314.00 8385.96 91.00
102 5.3050 8420.00 8380.38 92.00
103 5.3181 8317.00 8374.75 91.00
104 5.3312 8406.00 8369.09 92.00
105 5.3443 8299.00 8363.39 91.00
106 5.3575 8401.00 8357.64 92.00
107 5.3706 8237.00 8351.83 91.00
108 5.3837 8341.00 8345.98 91.00
109 5.3969 8281.00 8340.08 91.00
110 5.4100 8323.00 8334.12 91.00
111 5.4231 8213.00 8328.10 91.00
112 5.4363 8335.00 8322.02 91.00
113 5.4494 8035.00 8315.87 90.00
114 5.4625 8215.00 8309.66 91.00
115 5.4757 8129.00 8303.38 90.00
116 5.4888 8131.00 8297.04 90.00
117 5.5019 8049.00 8290.62 90.00
118 5.5150 8307.00 8284.13 91.00
119 5.5282 8257.00 8277.57 91.00
120 5.5413 8216.00 8270.93 91.00
121 5.5544 8211.00 8264.22 91.00
122 5.5676 8015.00 8257.43 90.00
123 5.5807 8039.00 8250.57 90.00
124 5.5938 8085.00 8243.62 90.00
125 5.6070 8074.00 8236.60 90.00
126 5.6201 7963.00 8229.50 89.00
127 5.6332 8087.00 8222.32 90.00
128 5.6463 8053.00 8215.05 90.00
129 5.6595 8216.00 8207.71 91.00
130 5.6726 8165.00 8200.29 90.00
131 5.6857 8162.00 8192.78 90.00
132 5.6989 7977.00 8185.20 89.00
133 5.7120 8008.00 8177.53 89.00
134 5.7251 8093.00 8169.78 90.00
135 5.7383 8058.00 8161.96 90.00
136 5.7514 8094.00 8154.05 90.00
137 5.7645 8173.00 8146.06 90.00
138 5.7776 8056.00 8137.99 90.00
139 5.7908 8040.00 8129.85 90.00
140 5.8039 7978.00 8121.62 89.00
141 5.8170 8014.00 8113.32 90.00
142 5.8302 7766.00 8106.81 88.00
143 5.8433 8098.00 8099.30 90.00
144 5.8564 7934.00 8090.83 89.00
145 5.8696 8042.00 8082.29 90.00
146 5.8827 8029.00 8073.68 90.00
147 5.8958 7912.00 8065.00 89.00
148 5.9090 8015.00 8056.25 90.00
149 5.9221 7891.00 8047.43 89.00
150 5.9352 8051.00 8038.54 90.00
151 5.9483 7883.00 8029.59 89.00
152 5.9615 7886.00 8020.57 89.00
153 5.9746 7811.00 8011.49 88.00
154 5.9877 7903.00 8002.34 89.00
155 6.0009 8054.00 7993.14 90.00
156 6.0140 7850.00 7983.88 89.00
157 6.0271 7751.00 7974.56 88.00
158 6.0403 8101.00 7965.18 90.00
159 6.0534 7897.00 7955.75 89.00
160 6.0665 8018.00 7946.27 90.00
161 6.0796 7924.00 7936.74 89.00
162 6.0928 7914.00 7927.16 89.00
163 6.1059 7951.00 7917.53 89.00
164 6.1190 7905.00 7907.86 89.00
165 6.1322 7732.00 7898.14 88.00
166 6.1453 7693.00 7888.38 88.00
167 6.1584 7858.00 7878.59 89.00
168 6.1716 7882.00 7868.75 89.00
169 6.1847 7766.00 7858.88 88.00
170 6.1978 7901.00 7848.98 89.00
171 6.2109 7813.00 7839.05 88.00
172 6.2241 7784.00 7829.09 88.00
173 6.2372 7883.00 7819.10 89.00
174 6.2503 7770.00 7809.09 88.00
175 6.2635 7867.00 7799.05 89.00
176 6.2766 7636.00 7789.00 87.00
177 6.2897 7832.00 7778.94 88.00
178 6.3029 7840.00 7768.85 89.00
179 6.3160 7798.00 7758.75 88.00
180 6.3291 7736.00 7748.66 88.00
181 6.3423 7721.00 7810.61 88.00
182 6.3554 7742.00 7837.46 88.00
183 6.3685 7782.00 7829.84 88.00
184 6.3816 7806.00 7822.30 88.00
185 6.3948 7639.00 7814.86 87.00
186 6.4079 7577.00 7807.54 87.00
187 6.4210 7851.00 7800.32 89.00
188 6.4342 7779.00 7793.23 88.00
189 6.4473 7768.00 7786.27 88.00
190 6.4604 7846.00 7779.46 89.00
191 6.4736 7580.00 7772.80 87.00
192 6.4867 7527.00 7766.31 87.00
193 6.4998 7655.00 7759.99 87.00
194 6.5129 7804.00 7753.88 88.00
195 6.5261 7723.00 7747.97 88.00
196 6.5392 7699.00 7742.29 88.00
197 6.5523 7489.00 7736.86 87.00
198 6.5655 7574.00 7731.70 87.00
199 6.5786 7772.00 7726.83 88.00
200 6.5917 7606.00 7722.29 87.00
201 6.6049 7791.00 7718.12 88.00
202 6.6180 7755.00 7714.35 88.00
203 6.6311 7629.00 7711.05 87.00
204 6.6442 7608.00 7708.27 87.00
205 6.6574 7820.00 7706.11 88.00
206 6.6705 7710.00 7704.67 88.00
207 6.6836 7636.00 7704.07 87.00
208 6.6968 7759.00 7704.45 88.00
209 6.7099 7631.00 7706.01 87.00
210 6.7230 7618.00 7708.96 87.00
211 6.7362 7727.00 7713.56 88.00
212 6.7493 7775.00 7720.13 88.00
213 6.7624 7815.00 7729.07 88.00
214 6.7756 7939.00 7740.90 89.00
215 6.7887 7832.00 7756.33 88.00
216 6.8018 7734.00 7776.35 88.00
217 6.8149 7693.00 7802.43 88.00
218 6.8281 7700.00 7836.62 88.00
219 6.8412 7791.00 7881.70 88.00
220 6.8543 7891.00 7941.15 89.00
221 6.8675 8243.00 8018.88 91.00
222 6.8806 7961.00 8118.52 89.00
223 6.8937 8297.00 8242.37 91.00
224 6.9069 8424.00 8390.11 92.00
225 6.9200 8777.00 8557.48 94.00
226 6.9331 8868.00 8735.37 94.00
227 6.9462 9018.00 8909.49 95.00
228 6.9594 9470.00 9060.70 97.00
229 6.9725 9879.00 9166.45 99.00
230 6.9856 9930.00 9204.42 100.00
231 6.9988 9572.00 9159.95 98.00
232 7.0119 9254.00 9035.42 96.00
233 7.0250 9109.00 8853.76 95.00
234 7.0382 8543.00 8650.55 92.00
235 7.0513 8364.00 8459.80 91.00
236 7.0644 8108.00 8304.03 90.00
237 7.0775 7973.00 8192.55 89.00
238 7.0907 8059.00 8125.01 90.00
239 7.1038 8000.00 8095.84 89.00
240 7.1169 8063.00 8097.83 90.00
241 7.1301 8025.00 8124.32 90.00
242 7.1432 8033.00 8170.41 90.00
243 7.1563 8255.00 8233.33 91.00
244 7.1695 8388.00 8312.32 92.00
245 7.1826 8443.00 8408.43 92.00
246 7.1957 8537.00 8524.10 92.00
247 7.2088 8754.00 8663.12 94.00
248 7.2220 8846.00 8830.48 94.00
249 7.2351 8943.00 9032.70 95.00
250 7.2483 9097.00 9277.33 95.00
251 7.2614 9545.00 9574.28 98.00
252 7.2745 10034.00 9935.84 100.00
253 7.2876 10354.00 10378.20 102.00
254 7.3008 11209.00 10923.30 106.00
255 7.3139 11814.00 11602.70 109.00
256 7.3270 12708.00 12461.70 113.00
257 7.3402 13897.00 13565.50 118.00
258 7.3533 15371.00 15003.60 124.00
259 7.3664 17326.00 16891.40 132.00
260 7.3795 19653.00 19363.20 140.00
261 7.3927 22511.00 22553.90 150.00
262 7.4058 26275.00 26566.70 162.00
263 7.4189 31053.00 31431.10 176.00
264 7.4321 36377.00 37055.50 191.00
265 7.4452 42257.00 43190.20 206.00
266 7.4583 49044.00 49404.50 221.00
267 7.4715 55140.00 55085.70 235.00
268 7.4846 60092.00 59465.90 245.00
269 7.4977 62617.00 61704.70 250.00
270 7.5108 61878.00 61099.10 249.00
271 7.5240 57834.00 57412.10 240.00
272 7.5371 50452.00 51125.50 225.00
273 7.5502 42332.00 43332.10 206.00
274 7.5634 34147.00 35296.60 185.00
275 7.5765 26782.00 28012.10 164.00
276 7.5896 21432.00 22015.60 146.00
277 7.6028 17540.00 17439.90 132.00
278 7.6159 14461.00 14160.60 120.00
279 7.6290 12518.00 11934.40 112.00
280 7.6421 11257.00 10492.30 106.00
281 7.6553 10357.00 9595.56 102.00
282 7.6684 9567.00 9056.94 98.00
283 7.6815 9163.00 8743.57 96.00
284 7.6947 8763.00 8567.25 94.00
285 7.7078 8434.00 8471.81 92.00
286 7.7209 8221.00 8421.87 91.00
287 7.7341 8100.00 8394.61 90.00
288 7.7472 7792.00 8375.29 88.00
289 7.7603 8026.00 8354.60 90.00
290 7.7735 7712.00 8327.18 88.00
291 7.7866 7603.00 8290.62 87.00
292 7.7997 7562.00 8244.63 87.00
293 7.8128 7569.00 8190.24 87.00
294 7.8260 7445.00 8129.24 86.00
295 7.8391 7661.00 8063.67 88.00
296 7.8522 7598.00 7995.55 87.00
297 7.8654 7338.00 7926.65 86.00
298 7.8785 7480.00 7858.42 86.00
299 7.8916 7520.00 7792.00 87.00
300 7.9048 7485.00 7728.17 87.00
301 7.9179 7402.00 7667.45 86.00
302 7.9310 7379.00 7610.13 86.00
303 7.9441 7330.00 7556.33 86.00
304 7.9573 7437.00 7506.01 86.00
305 7.9704 7258.00 7459.08 85.00
306 7.9835 7344.00 7415.36 86.00
307 7.9967 7402.00 7374.65 86.00
308 8.0098 7311.00 7336.73 86.00
309 8.0229 7460.00 7301.41 86.00
310 8.0361 7223.00 7268.46 85.00
311 8.0492 7265.00 7237.69 85.00
312 8.0623 7289.00 7208.92 85.00
313 8.0754 7384.00 7181.98 86.00
314 8.0886 7299.00 7156.71 85.00
315 8.1017 7258.00 7132.99 85.00
316 8.1148 7160.00 7110.69 85.00
317 8.1280 7240.00 7089.69 85.00
318 8.1411 7230.00 7069.88 85.00
319 8.1542 7282.00 7051.19 85.00
320 8.1674 7147.00 7033.54 85.00
321 8.1805 7363.00 7016.84 86.00
322 8.1936 7230.00 6999.22 85.00
323 8.2068 7167.00 6983.37 85.00
324 8.2199 7132.00 6969.22 84.00
325 8.2330 7173.00 6955.78 85.00
326 8.2462 7175.00 6943.01 85.00
327 8.2593 7198.00 6930.88 85.00
328 8.2724 7278.00 6919.33 85.00
329 8.2855 7144.00 6908.34 85.00
330 8.2987 7215.00 6897.86 85.00
331 8.3118 7258.00 6887.88 85.00
332 8.3249 7163.00 6878.37 85.00
333 8.3381 7072.00 6869.29 84.00
334 8.3512 6949.00 6860.63 83.00
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787 14.2992 11051.00 10545.00 105.00
788 14.3123 10391.00 9899.69 102.00
789 14.3255 9858.00 9377.98 99.00
790 14.3386 9432.00 8957.55 97.00
791 14.3517 8898.00 8618.47 94.00
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799 14.4568 7417.00 7356.44 86.00
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811 14.6143 6851.00 6793.85 83.00
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815 14.6669 7090.00 6720.27 84.00
816 14.6800 6900.00 6707.95 83.00
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830 14.8638 6942.00 6768.00 83.00
831 14.8769 6974.00 6792.35 84.00
832 14.8901 6929.00 6820.76 83.00
833 14.9032 6956.00 6853.80 83.00
834 14.9163 6935.00 6892.18 83.00
835 14.9295 7149.00 6936.76 85.00
836 14.9426 7260.00 6988.65 85.00
837 14.9557 7066.00 7049.19 84.00
838 14.9689 7159.00 7120.09 85.00
839 14.9820 7348.00 7203.51 86.00
840 14.9951 7424.00 7302.17 86.00
841 15.0082 7513.00 7419.50 87.00
842 15.0214 7540.00 7559.71 87.00
843 15.0345 7906.00 7727.92 89.00
844 15.0476 7931.00 7930.18 89.00
845 15.0608 8082.00 8173.47 90.00
846 15.0739 8408.00 8465.87 92.00
847 15.0870 8743.00 8816.24 94.00
848 15.1002 9102.00 9233.84 95.00
849 15.1133 9401.00 9727.17 97.00
850 15.1264 9976.00 10302.20 100.00
851 15.1395 10611.00 10960.90 103.00
852 15.1527 11422.00 11699.60 107.00
853 15.1658 12393.00 12504.10 111.00
854 15.1789 13444.00 13350.20 116.00
855 15.1921 14408.00 14198.00 120.00
856 15.2052 15632.00 14992.00 125.00
857 15.2183 16929.00 15665.10 130.00
858 15.2315 17509.00 16150.60 132.00
859 15.2446 17879.00 16400.40 134.00
860 15.2577 17742.00 16409.90 133.00
861 15.2709 17124.00 16177.60 131.00
862 15.2840 16405.00 15760.20 128.00
863 15.2971 15060.00 15222.60 123.00
864 15.3102 14130.00 14613.60 119.00
865 15.3234 13140.00 13983.90 115.00
866 15.3365 12633.00 13374.50 112.00
867 15.3496 11890.00 12799.70 109.00
868 15.3628 11226.00 12264.20 106.00
869 15.3759 10940.00 11772.20 105.00
870 15.3890 10449.00 11319.80 102.00
871 15.4022 10297.00 10904.20 101.00
872 15.4153 10102.00 10522.80 101.00
873 15.4284 9798.00 10173.00 99.00
874 15.4415 9528.00 9852.78 98.00
875 15.4547 9376.00 9561.03 97.00
876 15.4678 9112.00 9297.77 95.00
877 15.4809 8945.00 9063.90 95.00
878 15.4941 8659.00 8860.78 93.00
879 15.5072 8519.00 8690.25 92.00
880 15.5203 8369.00 8554.16 91.00
881 15.5335 8073.00 8454.41 90.00
882 15.5466 7995.00 8392.83 89.00
883 15.5597 7920.00 8371.43 89.00
884 15.5729 7928.00 8392.50 89.00
885 15.5860 7884.00 8458.50 89.00
886 15.5991 8107.00 8571.95 90.00
887 15.6122 8260.00 8735.07 91.00
888 15.6254 8381.00 8949.34 92.00
889 15.6385 8673.00 9214.92 93.00
890 15.6516 8976.00 9529.67 95.00
891 15.6648 9367.00 9845.19 97.00
892 15.6779 9768.00 10239.20 99.00
893 15.6910 10431.00 10652.00 102.00
894 15.7042 10903.00 11039.60 104.00
895 15.7173 11293.00 11414.80 106.00
896 15.7304 12100.00 11722.00 110.00
897 15.7435 12232.00 11930.40 111.00
898 15.7567 12318.00 12021.30 111.00
899 15.7698 12289.00 11994.00 111.00
900 15.7829 11876.00 11865.70 109.00
901 15.7961 11646.00 11666.20 108.00
902 15.8092 11296.00 11432.10 106.00
903 15.8223 10755.00 11200.20 104.00
904 15.8355 10468.00 11002.10 102.00
905 15.8486 10195.00 10861.40 101.00
906 15.8617 9958.00 10792.90 100.00
907 15.8748 10215.00 10802.50 101.00
908 15.8880 10515.00 10888.10 103.00
909 15.9011 10529.00 11039.40 103.00
910 15.9142 11383.00 11237.70 107.00
911 15.9274 11675.00 11457.90 108.00
912 15.9405 11913.00 11658.50 109.00
913 15.9536 12412.00 11802.80 111.00
914 15.9668 12512.00 11857.00 112.00
915 15.9799 12692.00 11797.30 113.00
916 15.9930 12499.00 11622.30 112.00
917 16.0061 12249.00 11345.70 111.00
918 16.0193 11670.00 10992.50 108.00
919 16.0324 11235.00 10593.50 106.00
920 16.0455 10709.00 10178.00 103.00
921 16.0587 10333.00 9770.61 102.00
922 16.0718 9626.00 9388.84 98.00
923 16.0849 9216.00 9043.36 96.00
924 16.0981 8785.00 8739.02 94.00
925 16.1112 8550.00 8476.90 92.00
926 16.1243 8450.00 8255.35 92.00
927 16.1374 8265.00 8071.24 91.00
928 16.1506 8084.00 7920.50 90.00
929 16.1637 8002.00 7798.82 89.00
930 16.1768 7964.00 7701.77 89.00
931 16.1900 7694.00 7625.34 88.00
932 16.2031 7642.00 7565.86 87.00
933 16.2162 7724.00 7520.27 88.00
934 16.2294 7611.00 7485.99 87.00
935 16.2425 7600.00 7461.01 87.00
936 16.2556 7799.00 7443.76 88.00
937 16.2687 7593.00 7433.12 87.00
938 16.2819 7389.00 7428.28 86.00
939 16.2950 7674.00 7428.74 88.00
940 16.3081 7479.00 7434.25 86.00
941 16.3213 7247.00 7444.78 85.00
942 16.3344 7459.00 7460.55 86.00
943 16.3475 7377.00 7482.01 86.00
944 16.3607 7356.00 7509.97 86.00
945 16.3738 7435.00 7545.65 86.00
946 16.3869 7566.00 7590.82 87.00
947 16.4000 7634.00 7648.01 87.00
948 16.4132 7636.00 7720.65 87.00
949 16.4263 7608.00 7813.26 87.00
950 16.4394 7790.00 7931.62 88.00
951 16.4526 7753.00 8082.70 88.00
952 16.4657 7949.00 8274.23 89.00
953 16.4788 8315.00 8515.20 91.00
954 16.4920 8354.00 8813.53 91.00
955 16.5051 8761.00 9176.50 94.00
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957 16.5313 9648.00 10107.80 98.00
958 16.5445 10671.00 10668.20 103.00
959 16.5576 11159.00 11270.00 106.00
960 16.5707 11938.00 11880.00 109.00
961 16.5839 12752.00 12448.20 113.00
962 16.5970 13325.00 12911.20 115.00
963 16.6101 13939.00 13207.60 118.00
964 16.6233 14535.00 13297.90 121.00
965 16.6364 13913.00 13176.60 118.00
966 16.6495 13622.00 12868.70 117.00
967 16.6627 12706.00 12418.10 113.00
968 16.6758 11833.00 11877.80 109.00
969 16.6889 10916.00 11301.00 104.00
970 16.7020 10256.00 10732.20 101.00
971 16.7152 9514.00 10203.00 98.00
972 16.7283 9129.00 9731.21 96.00
973 16.7414 8397.00 9324.26 92.00
974 16.7546 8240.00 8967.13 91.00
975 16.7677 8135.00 8685.99 90.00
976 16.7808 7710.00 8459.60 88.00
977 16.7940 7953.00 8279.12 89.00
978 16.8071 7907.00 8138.01 89.00
979 16.8202 7896.00 8028.42 89.00
980 16.8333 7597.00 7943.54 87.00
981 16.8465 7717.00 7881.82 88.00
982 16.8596 7689.00 7831.03 88.00
983 16.8727 7603.00 7791.10 87.00
984 16.8859 7668.00 7760.43 88.00
985 16.8990 7664.00 7736.63 88.00
986 16.9121 7655.00 7718.04 87.00
987 16.9253 7561.00 7704.19 87.00
988 16.9384 7711.00 7694.11 88.00
989 16.9515 7754.00 7687.28 88.00
990 16.9646 7745.00 7683.33 88.00
991 16.9778 7523.00 7681.98 87.00
992 16.9909 7518.00 7683.06 87.00
993 17.0040 7753.00 7686.48 88.00
994 17.0172 7532.00 7692.19 87.00
995 17.0303 7612.00 7700.29 87.00
996 17.0434 7779.00 7710.94 88.00
997 17.0566 7820.00 7724.48 88.00
998 17.0697 7735.00 7741.41 88.00
999 17.0828 7759.00 7762.46 88.00
1000 17.0960 7669.00 7788.62 88.00
1001 17.1091 7803.00 7821.18 88.00
1002 17.1222 7876.00 7861.71 89.00
1003 17.1353 7951.00 7912.05 89.00
1004 17.1485 8054.00 7974.31 90.00
1005 17.1616 7920.00 8050.29 89.00
1006 17.1747 8209.00 8141.87 91.00
1007 17.1879 8406.00 8250.32 92.00
1008 17.2010 8311.00 8375.92 91.00
1009 17.2141 8255.00 8517.24 91.00
1010 17.2273 8660.00 8670.60 93.00
1011 17.2404 8568.00 8828.92 93.00
1012 17.2535 8830.00 8980.95 94.00
1013 17.2666 8976.00 9111.92 95.00
1014 17.2798 8939.00 9206.49 95.00
1015 17.2929 9010.00 9245.14 95.00
1016 17.3060 9099.00 9241.09 95.00
1017 17.3192 9040.00 9190.11 95.00
1018 17.3323 9091.00 9094.21 95.00
1019 17.3454 8909.00 8979.31 94.00
1020 17.3586 8718.00 8850.90 93.00
1021 17.3717 8762.00 8718.93 94.00
1022 17.3848 8626.00 8595.10 93.00
1023 17.3979 8502.00 8483.42 92.00
1024 17.4111 8610.00 8389.71 93.00
1025 17.4242 8455.00 8308.76 92.00
1026 17.4373 8193.00 8242.90 91.00
1027 17.4505 8100.00 8191.00 90.00
1028 17.4636 8060.00 8155.69 90.00
1029 17.4767 8118.00 8126.31 90.00
1030 17.4899 7996.00 8097.57 89.00
1031 17.5030 8244.00 8083.65 91.00
1032 17.5161 8076.00 8075.13 90.00
1033 17.5293 8029.00 8066.95 90.00
1034 17.5424 8042.00 8066.01 90.00
1035 17.5555 8049.00 8067.64 90.00
1036 17.5686 7896.00 8071.28 89.00
1037 17.5818 8041.00 8076.57 90.00
1038 17.5949 8107.00 8083.19 90.00
1039 17.6080 8138.00 8090.94 90.00
1040 17.6212 7980.00 8099.68 89.00
1041 17.6343 8176.00 8109.27 90.00
1042 17.6474 8093.00 8119.64 90.00
1043 17.6606 8071.00 8130.73 90.00
1044 17.6737 8077.00 8142.47 90.00
1045 17.6868 8193.00 8154.84 91.00
1046 17.6999 7954.00 8167.80 89.00
1047 17.7131 8002.00 8181.33 89.00
1048 17.7262 8143.00 8195.43 90.00
1049 17.7393 8108.00 8210.08 90.00
1050 17.7525 8133.00 8225.30 90.00
1051 17.7656 8055.00 8241.09 90.00
1052 17.7787 8078.00 8257.47 90.00
1053 17.7919 8259.00 8274.46 91.00
1054 17.8050 8208.00 8292.09 91.00
1055 17.8181 8202.00 8310.41 91.00
1056 17.8312 8274.00 8347.11 91.00
1057 17.8444 8367.00 8367.23 91.00
1058 17.8575 8134.00 8388.23 90.00
1059 17.8706 8524.00 8418.87 92.00
1060 17.8838 8210.00 8442.08 91.00
1061 17.8969 8428.00 8466.56 92.00
1062 17.9100 8135.00 8492.53 90.00
1063 17.9232 8402.00 8520.26 92.00
1064 17.9363 8394.00 8550.19 92.00
1065 17.9494 8413.00 8582.84 92.00
1066 17.9626 8472.00 8619.09 92.00
1067 17.9757 8400.00 8649.19 92.00
1068 17.9888 8664.00 8696.01 93.00
1069 18.0019 8564.00 8762.55 93.00
1070 18.0151 8705.00 8822.21 93.00
1071 18.0282 8646.00 8900.38 93.00
1072 18.0413 9029.00 8995.32 95.00
1073 18.0545 9010.00 9111.19 95.00
1074 18.0676 9064.00 9252.59 95.00
1075 18.0807 9350.00 9424.19 97.00
1076 18.0939 9482.00 9630.40 97.00
1077 18.1070 9803.00 9874.59 99.00
1078 18.1201 9932.00 10158.40 100.00
1079 18.1332 10230.00 10480.30 101.00
1080 18.1464 10663.00 10834.10 103.00
1081 18.1595 11005.00 11206.30 105.00
1082 18.1726 11333.00 11574.80 106.00
1083 18.1858 11694.00 11908.00 108.00
1084 18.1989 12271.00 12170.30 111.00
1085 18.2120 12419.00 12331.30 111.00
1086 18.2252 12427.00 12375.80 111.00
1087 18.2383 12397.00 12305.90 111.00
1088 18.2514 12357.00 12136.70 111.00
1089 18.2645 11985.00 11891.30 109.00
1090 18.2777 11741.00 11596.50 108.00
1091 18.2908 11498.00 11280.00 107.00
1092 18.3039 11091.00 10965.20 105.00
1093 18.3171 10870.00 10669.40 104.00
1094 18.3302 10438.00 10403.40 102.00
1095 18.3433 10209.00 10172.30 101.00
1096 18.3565 9787.00 9977.59 99.00
1097 18.3696 9719.00 9817.94 99.00
1098 18.3827 9502.00 9690.69 97.00
1099 18.3959 9572.00 9592.22 98.00
1100 18.4090 9423.00 9518.83 97.00
1101 18.4221 9364.00 9466.59 97.00
1102 18.4352 9248.00 9431.93 96.00
1103 18.4484 9340.00 9411.59 97.00
1104 18.4615 9267.00 9402.63 96.00
1105 18.4746 9155.00 9402.37 96.00
1106 18.4878 9190.00 9408.20 96.00
1107 18.5009 9168.00 9417.57 96.00
1108 18.5140 9274.00 9427.96 96.00
1109 18.5272 9329.00 9437.13 97.00
1110 18.5403 9367.00 9443.44 97.00
1111 18.5534 9312.00 9446.10 96.00
1112 18.5665 9279.00 9445.12 96.00
1113 18.5797 9411.00 9441.11 97.00
1114 18.5928 9182.00 9435.06 96.00
1115 18.6059 9288.00 9428.17 96.00
1116 18.6191 9200.00 9421.65 96.00
1117 18.6322 9301.00 9416.59 96.00
1118 18.6453 9221.00 9413.80 96.00
1119 18.6585 9197.00 9411.21 96.00
1120 18.6716 9247.00 9414.52 96.00
1121 18.6847 8952.00 9421.21 95.00
1122 18.6978 9338.00 9430.02 97.00
1123 18.7110 9253.00 9443.58 96.00
1124 18.7241 9022.00 9460.44 95.00
1125 18.7372 9180.00 9484.61 96.00
1126 18.7504 9250.00 9507.90 96.00
1127 18.7635 9346.00 9534.51 97.00
1128 18.7766 9364.00 9564.85 97.00
1129 18.7898 9590.00 9601.73 98.00
1130 18.8029 9590.00 9642.14 98.00
1131 18.8160 9602.00 9689.42 98.00
1132 18.8291 9410.00 9745.07 97.00
1133 18.8423 9806.00 9810.73 99.00
1134 18.8554 9575.00 9888.08 98.00
1135 18.8685 9825.00 9978.74 99.00
1136 18.8817 10017.00 10083.80 100.00
1137 18.8948 10028.00 10204.10 100.00
1138 18.9079 10312.00 10339.70 102.00
1139 18.9211 10284.00 10489.20 101.00
1140 18.9342 10376.00 10649.70 102.00
1141 18.9473 10869.00 10815.90 104.00
1142 18.9605 10617.00 10979.70 103.00
1143 18.9736 10905.00 11130.50 104.00
1144 18.9867 10832.00 11257.30 104.00
1145 18.9998 10823.00 11350.60 104.00
1146 19.0130 11008.00 11405.40 105.00
1147 19.0261 11228.00 11421.80 106.00
1148 19.0392 11048.00 11404.10 105.00
1149 19.0524 11110.00 11359.80 105.00
1150 19.0655 10907.00 11297.90 104.00
1151 19.0786 11047.00 11227.90 105.00
1152 19.0918 10897.00 11159.00 104.00
1153 19.1049 10873.00 11098.50 104.00
1154 19.1180 10801.00 11052.30 104.00
1155 19.1311 10960.00 11024.20 105.00
1156 19.1443 10841.00 11017.10 104.00
1157 19.1574 10732.00 11032.80 104.00
1158 19.1705 10886.00 11072.80 104.00
1159 19.1837 10995.00 11138.30 105.00
1160 19.1968 11117.00 11233.00 105.00
1161 19.2099 11531.00 11353.90 107.00
1162 19.2231 11686.00 11505.40 108.00
1163 19.2362 11705.00 11690.20 108.00
1164 19.2493 12227.00 11911.40 111.00
1165 19.2624 12523.00 12172.80 112.00
1166 19.2756 12747.00 12478.90 113.00
1167 19.2887 12975.00 12834.90 114.00
1168 19.3018 13524.00 13246.70 116.00
1169 19.3150 14213.00 13719.10 119.00
1170 19.3281 14779.00 14257.20 122.00
1171 19.3412 15182.00 14862.90 123.00
1172 19.3544 15805.00 15534.00 126.00
1173 19.3675 16454.00 16260.10 128.00
1174 19.3806 17106.00 17019.90 131.00
1175 19.3938 17591.00 17777.60 133.00
1176 19.4069 18043.00 18482.40 134.00
1177 19.4200 18904.00 19073.80 137.00
1178 19.4331 19241.00 19493.60 139.00
1179 19.4463 19386.00 19699.80 139.00
1180 19.4594 19372.00 19676.80 139.00
1181 19.4725 19271.00 19434.70 139.00
1182 19.4857 19038.00 19002.90 138.00
1183 19.4988 18792.00 18423.10 137.00
1184 19.5119 17815.00 17744.00 133.00
1185 19.5251 17234.00 17014.00 131.00
1186 19.5382 16500.00 16276.70 128.00
1187 19.5513 15821.00 15565.70 126.00
1188 19.5644 15258.00 14904.80 124.00
1189 19.5776 14569.00 14308.40 121.00
1190 19.5907 14175.00 13783.70 119.00
1191 19.6038 13630.00 13332.70 117.00
1192 19.6170 13105.00 12957.90 114.00
1193 19.6301 12912.00 12641.70 114.00
1194 19.6432 12418.00 12396.20 111.00
1195 19.6564 12323.00 12209.00 111.00
1196 19.6695 12176.00 12080.10 110.00
1197 19.6826 12084.00 11993.50 110.00
1198 19.6957 11995.00 11949.70 110.00
1199 19.7089 12002.00 11944.50 110.00
1200 19.7220 12008.00 11974.50 110.00
1201 19.7351 12090.00 12036.80 110.00
1202 19.7483 11926.00 12128.60 109.00
1203 19.7614 12288.00 12247.50 111.00
1204 19.7745 12410.00 12390.70 111.00
1205 19.7877 12520.00 12555.00 112.00
1206 19.8008 12717.00 12736.30 113.00
1207 19.8139 12803.00 12929.40 113.00
1208 19.8271 13188.00 13127.70 115.00
1209 19.8402 13227.00 13326.30 115.00
1210 19.8533 13547.00 13509.60 116.00
1211 19.8664 13669.00 13670.70 117.00
1212 19.8796 13459.00 13799.90 116.00
1213 19.8927 14210.00 13890.70 119.00
1214 19.9058 13994.00 13933.90 118.00
1215 19.9190 13759.00 13928.70 117.00
1216 19.9321 13734.00 13876.00 117.00
1217 19.9452 13717.00 13779.70 117.00
1218 19.9584 13337.00 13645.70 115.00
1219 19.9715 13177.00 13481.70 115.00
1220 19.9846 13249.00 13296.00 115.00
1221 19.9977 12866.00 13096.40 113.00
1222 20.0109 12844.00 12890.20 113.00
1223 20.0240 12351.00 12683.70 111.00
1224 20.0371 12330.00 12481.80 111.00
1225 20.0503 12085.00 12288.40 110.00
1226 20.0634 12013.00 12106.20 110.00
1227 20.0765 11859.00 11937.50 109.00
1228 20.0897 11690.00 11783.30 108.00
1229 20.1028 11550.00 11644.40 107.00
1230 20.1159 11477.00 11521.30 107.00
1231 20.1290 11400.00 11414.00 107.00
1232 20.1422 11283.00 11322.20 106.00
1233 20.1553 11219.00 11245.80 106.00
1234 20.1684 11293.00 11184.50 106.00
1235 20.1816 11183.00 11138.20 106.00
1236 20.1947 11219.00 11108.30 106.00
1237 20.2078 11442.00 11092.10 107.00
1238 20.2210 11412.00 11091.40 107.00
1239 20.2341 11576.00 11106.90 108.00
1240 20.2472 11490.00 11160.90 107.00
1241 20.2604 11576.00 11212.10 108.00
1242 20.2735 11600.00 11282.60 108.00
1243 20.2866 11745.00 11373.00 108.00
1244 20.2997 11959.00 11494.50 109.00
1245 20.3129 12035.00 11627.50 110.00
1246 20.3260 12089.00 11779.40 110.00
1247 20.3391 12428.00 11947.60 111.00
1248 20.3523 12489.00 12126.60 112.00
1249 20.3654 12628.00 12308.30 112.00
1250 20.3785 12861.00 12480.00 113.00
1251 20.3917 12678.00 12628.70 113.00
1252 20.4048 12900.00 12742.20 114.00
1253 20.4179 12532.00 12811.50 112.00
1254 20.4310 12959.00 12833.70 114.00
1255 20.4442 12946.00 12810.80 114.00
1256 20.4573 12897.00 12748.70 114.00
1257 20.4704 12547.00 12656.20 112.00
1258 20.4836 12764.00 12558.40 113.00
1259 20.4967 12620.00 12435.50 112.00
1260 20.5098 12632.00 12311.50 112.00
1261 20.5230 12497.00 12193.60 112.00
1262 20.5361 12056.00 12096.20 110.00
1263 20.5492 12522.00 12001.30 112.00
1264 20.5623 12076.00 11918.30 110.00
1265 20.5755 12135.00 11845.40 110.00
1266 20.5886 11898.00 11776.50 109.00
1267 20.6017 11774.00 11714.90 109.00
1268 20.6149 11806.00 11655.20 109.00
1269 20.6280 11660.00 11595.90 108.00
1270 20.6411 11429.00 11535.20 107.00
1271 20.6543 11445.00 11476.10 107.00
1272 20.6674 11517.00 11417.90 107.00
1273 20.6805 11353.00 11361.60 107.00
1274 20.6936 11320.00 11308.50 106.00
1275 20.7068 11400.00 11259.70 107.00
1276 20.7199 11217.00 11216.10 106.00
1277 20.7330 11329.00 11178.20 106.00
1278 20.7462 11298.00 11146.60 106.00
1279 20.7593 11200.00 11121.60 106.00
1280 20.7724 11282.00 11103.40 106.00
1281 20.7856 11523.00 11092.30 107.00
1282 20.7987 11300.00 11088.80 106.00
1283 20.8118 11407.00 11093.30 107.00
1284 20.8250 11458.00 11106.90 107.00
1285 20.8381 11449.00 11130.80 107.00
1286 20.8512 11372.00 11166.70 107.00
1287 20.8643 11751.00 11217.00 108.00
1288 20.8775 11482.00 11284.60 107.00
1289 20.8906 12058.00 11373.00 110.00
1290 20.9037 12201.00 11486.40 110.00
1291 20.9169 12046.00 11629.10 110.00
1292 20.9300 12295.00 11805.70 111.00
1293 20.9431 12754.00 12020.50 113.00
1294 20.9563 12921.00 12276.30 114.00
1295 20.9694 13174.00 12576.30 115.00
1296 20.9825 13634.00 12913.50 117.00
1297 20.9956 13729.00 13281.30 117.00
1298 21.0088 14157.00 13662.60 119.00
1299 21.0219 14604.00 14032.00 121.00
1300 21.0350 14752.00 14357.90 121.00
1301 21.0482 15166.00 14607.50 123.00
1302 21.0613 15247.00 14743.40 123.00
1303 21.0744 15292.00 14793.60 124.00
1304 21.0876 15461.00 14746.90 124.00
1305 21.1007 15463.00 14609.90 124.00
1306 21.1138 15225.00 14415.90 123.00
1307 21.1269 15095.00 14180.50 123.00
1308 21.1401 14773.00 13928.20 122.00
1309 21.1532 14363.00 13682.60 120.00
1310 21.1663 14227.00 13461.00 119.00
1311 21.1795 14115.00 13277.90 119.00
1312 21.1926 13956.00 13140.80 118.00
1313 21.2057 13871.00 13052.90 118.00
1314 21.2189 13575.00 13012.50 117.00
1315 21.2320 13621.00 13012.90 117.00
1316 21.2451 13596.00 13042.30 117.00
1317 21.2583 13625.00 13084.20 117.00
1318 21.2714 13495.00 13120.10 116.00
1319 21.2845 13511.00 13134.10 116.00
1320 21.2976 13579.00 13116.80 117.00
1321 21.3108 13404.00 13066.00 116.00
1322 21.3239 13174.00 12984.30 115.00
1323 21.3370 13223.00 12877.30 115.00
1324 21.3502 12899.00 12752.30 114.00
1325 21.3633 12836.00 12618.50 113.00
1326 21.3764 12641.00 12485.40 112.00
1327 21.3896 12451.00 12361.40 112.00
1328 21.4027 12448.00 12252.70 112.00
1329 21.4158 12164.00 12163.90 110.00
1330 21.4289 11995.00 12097.90 110.00
1331 21.4421 12081.00 12055.40 110.00
1332 21.4552 12170.00 12041.40 110.00
1333 21.4683 12166.00 12056.80 110.00
1334 21.4815 12147.00 12104.80 110.00
1335 21.4946 12328.00 12193.30 111.00
1336 21.5077 12591.00 12321.70 112.00
1337 21.5209 12838.00 12501.00 113.00
1338 21.5340 12825.00 12740.60 113.00
1339 21.5471 13251.00 13051.60 115.00
1340 21.5602 13638.00 13448.40 117.00
1341 21.5734 14180.00 13938.60 119.00
1342 21.5865 14485.00 14535.20 120.00
1343 21.5996 15354.00 15245.80 124.00
1344 21.6128 16031.00 16068.80 127.00
1345 21.6259 16582.00 16994.40 129.00
1346 21.6390 17515.00 17997.00 132.00
1347 21.6522 18456.00 19039.50 136.00
1348 21.6653 19435.00 20038.60 139.00
1349 21.6784 19953.00 20917.00 141.00
1350 21.6916 20930.00 21588.20 145.00
1351 21.7047 21335.00 21997.20 146.00
1352 21.7178 21364.00 22103.10 146.00
1353 21.7309 21296.00 21927.50 146.00
1354 21.7441 20800.00 21504.50 144.00
1355 21.7572 20590.00 20878.70 143.00
1356 21.7703 19633.00 20103.20 140.00
1357 21.7835 18772.00 19238.70 137.00
1358 21.7966 17926.00 18344.20 134.00
1359 21.8097 17074.00 17469.20 131.00
1360 21.8229 15995.00 16648.50 126.00
1361 21.8360 15554.00 15903.70 125.00
1362 21.8491 14767.00 15245.20 122.00
1363 21.8622 14391.00 14675.90 120.00
1364 21.8754 13935.00 14193.50 118.00
1365 21.8885 13466.00 13792.10 116.00
1366 21.9016 13324.00 13464.70 115.00
1367 21.9148 13099.00 13204.10 114.00
1368 21.9279 12906.00 13002.00 114.00
1369 21.9410 12799.00 12853.30 113.00
1370 21.9542 12756.00 12753.50 113.00
1371 21.9673 12742.00 12700.20 113.00
1372 21.9804 13063.00 12702.30 114.00
1373 21.9935 13107.00 12742.00 114.00
1374 22.0067 12995.00 12832.20 114.00
1375 22.0198 13542.00 12974.90 116.00
1376 22.0329 13573.00 13175.60 117.00
1377 22.0461 13884.00 13439.40 118.00
1378 22.0592 14351.00 13771.10 120.00
1379 22.0723 14745.00 14170.50 121.00
1380 22.0855 14912.00 14646.10 122.00
1381 22.0986 15548.00 15191.40 125.00
1382 22.1117 16047.00 15789.90 127.00
1383 22.1249 16507.00 16434.70 128.00
1384 22.1380 17283.00 17087.40 131.00
1385 22.1511 17606.00 17711.10 133.00
1386 22.1642 18147.00 18256.10 135.00
1387 22.1774 18345.00 18675.20 135.00
1388 22.1905 18828.00 18945.50 137.00
1389 22.2036 18687.00 19044.50 137.00
1390 22.2168 18564.00 18978.90 136.00
1391 22.2299 18741.00 18764.50 137.00
1392 22.2430 18474.00 18427.10 136.00
1393 22.2562 18232.00 17993.30 135.00
1394 22.2693 17762.00 17497.60 133.00
1395 22.2824 17288.00 16972.10 131.00
1396 22.2955 16817.00 16445.00 130.00
1397 22.3087 15931.00 15938.10 126.00
1398 22.3218 16070.00 15467.30 127.00
1399 22.3349 15339.00 15042.30 124.00
1400 22.3481 15094.00 14668.90 123.00
1401 22.3612 14732.00 14348.70 121.00
1402 22.3743 14382.00 14079.50 120.00
1403 22.3875 14128.00 13858.80 119.00
1404 22.4006 13981.00 13678.00 118.00
1405 22.4137 13637.00 13526.60 117.00
1406 22.4268 13575.00 13391.80 117.00
1407 22.4400 13417.00 13262.90 116.00
1408 22.4531 13071.00 13131.10 114.00
1409 22.4662 13068.00 12992.40 114.00
1410 22.4794 13089.00 12846.40 114.00
1411 22.4925 12718.00 12691.10 113.00
1412 22.5056 12527.00 12536.20 112.00
1413 22.5188 12447.00 12382.30 112.00
1414 22.5319 12442.00 12234.30 112.00
1415 22.5450 12062.00 12095.80 110.00
1416 22.5581 11923.00 11974.40 109.00
1417 22.5713 11807.00 11867.50 109.00
1418 22.5844 11750.00 11784.60 108.00
1419 22.5975 11643.00 11722.40 108.00
1420 22.6107 11681.00 11680.70 108.00
1421 22.6238 11442.00 11656.20 107.00
1422 22.6369 11698.00 11650.30 108.00
1423 22.6501 11717.00 11658.60 108.00
1424 22.6632 11617.00 11673.50 108.00
1425 22.6763 11552.00 11690.10 107.00
1426 22.6895 11313.00 11702.30 106.00
1427 22.7026 11533.00 11705.80 107.00
1428 22.7157 11506.00 11698.60 107.00
1429 22.7288 11648.00 11676.10 108.00
1430 22.7420 11566.00 11646.60 108.00
1431 22.7551 11423.00 11609.50 107.00
1432 22.7682 11534.00 11568.30 107.00
1433 22.7814 11551.00 11525.50 107.00
1434 22.7945 11653.00 11488.90 108.00
1435 22.8076 11601.00 11461.50 108.00
1436 22.8208 11675.00 11447.80 108.00
1437 22.8339 11492.00 11451.80 107.00
1438 22.8470 11721.00 11477.00 108.00
1439 22.8601 11659.00 11526.60 108.00
1440 22.8733 12250.00 11603.40 111.00
1441 22.8864 12093.00 11709.40 110.00
1442 22.8995 12357.00 11845.30 111.00
1443 22.9127 12496.00 12010.00 112.00
1444 22.9258 12652.00 12197.80 112.00
1445 22.9389 12823.00 12400.10 113.00
1446 22.9521 13051.00 12602.80 114.00
1447 22.9652 13194.00 12789.60 115.00
1448 22.9783 13470.00 12947.40 116.00
1449 22.9914 13580.00 13066.30 117.00
1450 23.0046 13656.00 13148.90 117.00
1451 23.0177 13834.00 13202.90 118.00
1452 23.0308 13865.00 13239.00 118.00
1453 23.0440 13905.00 13270.20 118.00
1454 23.0571 14086.00 13311.30 119.00
1455 23.0702 13976.00 13378.30 118.00
1456 23.0834 14152.00 13485.80 119.00
1457 23.0965 13949.00 13643.00 118.00
1458 23.1096 14177.00 13856.90 119.00
1459 23.1228 14385.00 14121.30 120.00
1460 23.1359 14743.00 14421.20 121.00
1461 23.1490 14996.00 14711.40 122.00
1462 23.1621 15030.00 14997.10 123.00
1463 23.1753 15534.00 15225.90 125.00
1464 23.1884 15755.00 15374.60 126.00
1465 23.2015 15958.00 15424.70 126.00
1466 23.2147 16121.00 15396.10 127.00
1467 23.2278 15703.00 15289.10 125.00
1468 23.2409 15614.00 15114.40 125.00
1469 23.2541 15291.00 14886.50 124.00
1470 23.2672 14990.00 14651.90 122.00
1471 23.2803 14551.00 14370.30 121.00
1472 23.2934 13973.00 14086.80 118.00
1473 23.3066 14006.00 13813.20 118.00
1474 23.3197 13566.00 13557.80 116.00
1475 23.3328 13356.00 13325.60 116.00
1476 23.3460 13403.00 13119.10 116.00
1477 23.3591 12972.00 12938.80 114.00
1478 23.3722 12815.00 12782.60 113.00
1479 23.3854 12650.00 12653.30 112.00
1480 23.3985 12501.00 12538.90 112.00
1481 23.4116 12394.00 12440.10 111.00
1482 23.4247 12502.00 12353.60 112.00
1483 23.4379 12370.00 12279.20 111.00
1484 23.4510 12150.00 12217.40 110.00
1485 23.4641 12142.00 12163.80 110.00
1486 23.4773 12013.00 12119.70 110.00
1487 23.4904 12004.00 12084.60 110.00
1488 23.5035 12011.00 12058.20 110.00
1489 23.5167 12002.00 12039.40 110.00
1490 23.5298 12098.00 12027.90 110.00
1491 23.5429 11739.00 12022.00 108.00
1492 23.5561 11961.00 12020.00 109.00
1493 23.5692 11764.00 12020.70 108.00
1494 23.5823 12013.00 12022.80 110.00
1495 23.5954 11796.00 12026.60 109.00
1496 23.6086 11819.00 12032.40 109.00
1497 23.6217 11853.00 12041.70 109.00
1498 23.6348 11766.00 12056.70 108.00
1499 23.6480 11706.00 12079.70 108.00
1500 23.6611 11734.00 12113.30 108.00
1501 23.6742 11714.00 12161.50 108.00
1502 23.6874 11932.00 12222.30 109.00
1503 23.7005 11773.00 12296.30 109.00
1504 23.7136 12087.00 12380.20 110.00
1505 23.7267 11997.00 12467.20 110.00
1506 23.7399 12301.00 12553.10 111.00
1507 23.7530 12305.00 12613.40 111.00
1508 23.7661 12470.00 12642.60 112.00
1509 23.7793 12518.00 12632.70 112.00
1510 23.7924 12791.00 12581.00 113.00
1511 23.8055 12720.00 12489.20 113.00
1512 23.8187 12657.00 12362.10 113.00
1513 23.8318 12322.00 12205.70 111.00
1514 23.8449 12229.00 12027.30 111.00
1515 23.8580 11918.00 11835.30 109.00
1516 23.8712 11744.00 11623.10 108.00
1517 23.8843 11316.00 11428.80 106.00
1518 23.8974 11033.00 11243.00 105.00
1519 23.9106 10697.00 11067.90 103.00
1520 23.9237 10869.00 10909.70 104.00
1521 23.9368 10544.00 10760.20 103.00
1522 23.9500 10369.00 10639.40 102.00
1523 23.9631 10275.00 10528.20 101.00
1524 23.9762 10027.00 10432.50 100.00
1525 23.9894 10046.00 10350.40 100.00
1526 24.0025 10079.00 10280.50 100.00
1527 24.0156 9964.00 10221.70 100.00
1528 24.0287 9925.00 10173.20 100.00
1529 24.0419 9782.00 10134.10 99.00
1530 24.0550 9813.00 10103.90 99.00
1531 24.0681 9792.00 10082.40 99.00
1532 24.0813 9751.00 10069.50 99.00
1533 24.0944 9936.00 10065.30 100.00
1534 24.1075 9756.00 10070.00 99.00
1535 24.1207 9824.00 10083.80 99.00
1536 24.1338 10006.00 10106.40 100.00
1537 24.1469 9927.00 10137.40 100.00
1538 24.1600 9900.00 10175.20 99.00
1539 24.1732 10074.00 10217.10 100.00
1540 24.1863 9805.00 10259.40 99.00
1541 24.1994 10050.00 10297.00 100.00
1542 24.2126 9972.00 10325.40 100.00
1543 24.2257 10000.00 10341.00 100.00
1544 24.2388 10090.00 10342.60 100.00
1545 24.2520 10163.00 10330.60 101.00
1546 24.2651 10202.00 10306.60 101.00
1547 24.2782 10130.00 10272.40 101.00
1548 24.2913 10092.00 10229.00 100.00
1549 24.3045 10000.00 10182.20 100.00
1550 24.3176 9971.00 10133.80 100.00
1551 24.3307 9930.00 10086.70 100.00
1552 24.3439 9837.00 10043.50 99.00
1553 24.3570 9676.00 10005.30 98.00
1554 24.3701 9607.00 9974.84 98.00
1555 24.3833 9688.00 9951.97 98.00
1556 24.3964 9755.00 9936.95 99.00
1557 24.4095 9681.00 9929.57 98.00
1558 24.4226 9617.00 9929.12 98.00
1559 24.4358 9648.00 9934.38 98.00
1560 24.4489 9708.00 9943.78 99.00
1561 24.4620 9704.00 9951.59 99.00
1562 24.4752 9946.00 9964.50 100.00
1563 24.4883 9630.00 9977.86 98.00
1564 24.5014 9790.00 9991.83 99.00
1565 24.5146 9747.00 10005.20 99.00
1566 24.5277 9838.00 10023.20 99.00
1567 24.5408 10067.00 10045.10 100.00
1568 24.5540 9802.00 10072.60 99.00
1569 24.5671 9838.00 10107.60 99.00
1570 24.5802 9896.00 10152.30 99.00
1571 24.5933 10043.00 10208.60 100.00
1572 24.6065 10060.00 10279.60 100.00
1573 24.6196 10383.00 10364.50 102.00
1574 24.6327 10390.00 10466.00 102.00
1575 24.6459 10536.00 10585.00 103.00
1576 24.6590 10786.00 10722.30 104.00
1577 24.6721 10797.00 10878.50 104.00
1578 24.6853 11111.00 11053.70 105.00
1579 24.6984 11354.00 11276.20 107.00
1580 24.7115 11463.00 11479.50 107.00
1581 24.7246 11748.00 11709.30 108.00
1582 24.7378 12141.00 11955.10 110.00
1583 24.7509 12409.00 12215.60 111.00
1584 24.7640 12506.00 12484.90 112.00
1585 24.7772 13053.00 12768.60 114.00
1586 24.7903 12963.00 13060.90 114.00
1587 24.8034 13374.00 13357.60 116.00
1588 24.8166 13712.00 13653.70 117.00
1589 24.8297 14098.00 13942.50 119.00
1590 24.8428 14212.00 14215.40 119.00
1591 24.8559 14456.00 14463.10 120.00
1592 24.8691 14825.00 14675.80 122.00
1593 24.8822 15031.00 14845.30 123.00
1594 24.8953 15109.00 14963.20 123.00
1595 24.9085 15266.00 15025.70 124.00
1596 24.9216 15274.00 15029.40 124.00
1597 24.9347 15201.00 14974.80 123.00
1598 24.9479 15111.00 14866.60 123.00
1599 24.9610 15075.00 14713.00 123.00
1600 24.9741 14629.00 14526.50 121.00
1601 24.9873 14362.00 14319.50 120.00
1602 25.0004 14463.00 14104.80 120.00
1603 25.0135 14122.00 13894.60 119.00
1604 25.0266 14043.00 13699.10 119.00
1605 25.0398 13601.00 13525.80 117.00
1606 25.0529 13369.00 13378.30 116.00
1607 25.0660 13205.00 13255.70 115.00
1608 25.0792 13045.00 13152.80 114.00
1609 25.0923 13184.00 13061.50 115.00
1610 25.1054 13026.00 12973.80 114.00
1611 25.1186 13009.00 12883.90 114.00
1612 25.1317 12808.00 12789.20 113.00
1613 25.1448 12753.00 12689.30 113.00
1614 25.1579 12833.00 12584.30 113.00
1615 25.1711 12909.00 12473.80 114.00
1616 25.1842 12493.00 12357.00 112.00
1617 25.1973 12701.00 12233.50 113.00
1618 25.2105 12402.00 12104.10 111.00
1619 25.2236 12291.00 11972.40 111.00
1620 25.2367 12334.00 11842.90 111.00
1621 25.2499 12333.00 11720.80 111.00
1622 25.2630 12163.00 11609.50 110.00
1623 25.2761 11946.00 11510.90 109.00
1624 25.2892 11856.00 11425.50 109.00
1625 25.3024 11656.00 11351.90 108.00
1626 25.3155 11554.00 11287.00 107.00
1627 25.3286 11672.00 11225.90 108.00
1628 25.3418 11399.00 11162.70 107.00
1629 25.3549 11425.00 11088.60 107.00
1630 25.3680 11485.00 11006.40 107.00
1631 25.3812 11321.00 10910.90 106.00
1632 25.3943 11326.00 10802.30 106.00
1633 25.4074 10985.00 10681.60 105.00
1634 25.4206 10979.00 10547.50 105.00
1635 25.4337 10698.00 10409.50 103.00
1636 25.4468 10395.00 10267.60 102.00
1637 25.4599 10307.00 10125.50 102.00
1638 25.4731 10279.00 9986.62 101.00
1639 25.4862 9873.00 9851.97 99.00
1640 25.4993 9876.00 9727.14 99.00
1641 25.5125 9510.00 9611.75 98.00
1642 25.5256 9600.00 9506.53 98.00
1643 25.5387 9215.00 9411.84 96.00
1644 25.5519 9199.00 9327.23 96.00
1645 25.5650 9102.00 9253.38 95.00
1646 25.5781 9027.00 9189.43 95.00
1647 25.5912 8766.00 9134.94 94.00
1648 25.6044 9114.00 9089.38 95.00
1649 25.6175 8881.00 9052.25 94.00
1650 25.6306 8748.00 9023.03 94.00
1651 25.6438 8525.00 9001.29 92.00
1652 25.6569 8503.00 8986.59 92.00
1653 25.6700 8687.00 8978.57 93.00
1654 25.6832 8573.00 8976.87 93.00
1655 25.6963 8452.00 8981.19 92.00
1656 25.7094 8680.00 8991.21 93.00
1657 25.7225 8492.00 9018.22 92.00
1658 25.7357 8533.00 9038.76 92.00
1659 25.7488 8439.00 9063.83 92.00
1660 25.7619 8508.00 9092.86 92.00
1661 25.7751 8479.00 9123.94 92.00
1662 25.7882 8612.00 9164.64 93.00
1663 25.8013 8681.00 9201.44 93.00
1664 25.8145 8587.00 9239.00 93.00
1665 25.8276 8684.00 9276.31 93.00
1666 25.8407 8568.00 9311.67 93.00
1667 25.8539 8759.00 9345.27 94.00
1668 25.8670 8695.00 9375.44 93.00
1669 25.8801 8876.00 9401.33 94.00
1670 25.8932 8949.00 9422.31 95.00
1671 25.9064 8843.00 9438.07 94.00
1672 25.9195 8980.00 9448.57 95.00
1673 25.9326 9065.00 9454.17 95.00
1674 25.9458 8987.00 9455.53 95.00
1675 25.9589 9085.00 9453.65 95.00
1676 25.9720 9194.00 9449.79 96.00
1677 25.9852 9208.00 9445.49 96.00
1678 25.9983 9268.00 9443.84 96.00
1679 26.0114 9188.00 9443.88 96.00
1680 26.0245 9159.00 9448.49 96.00
1681 26.0377 9267.00 9460.48 96.00
1682 26.0508 9226.00 9481.39 96.00
1683 26.0639 9468.00 9513.98 97.00
1684 26.0771 9774.00 9559.05 99.00
1685 26.0902 9670.00 9619.68 98.00
1686 26.1033 9728.00 9699.30 99.00
1687 26.1165 9981.00 9801.30 100.00
1688 26.1296 10018.00 9929.68 100.00
1689 26.1427 10217.00 10088.70 101.00
1690 26.1558 10471.00 10282.60 102.00
1691 26.1690 10876.00 10515.20 104.00
1692 26.1821 11019.00 10789.80 105.00
1693 26.1952 11413.00 11108.70 107.00
1694 26.2084 11787.00 11469.90 109.00
1695 26.2215 12322.00 11875.10 111.00
1696 26.2346 12519.00 12314.80 112.00
1697 26.2478 12806.00 12785.30 113.00
1698 26.2609 13286.00 13249.20 115.00
1699 26.2740 13721.00 13690.00 117.00
1700 26.2871 13779.00 14082.60 117.00
1701 26.3003 14029.00 14399.90 118.00
1702 26.3134 14120.00 14622.30 119.00
1703 26.3265 14370.00 14737.80 120.00
1704 26.3397 14482.00 14744.20 120.00
1705 26.3528 14343.00 14645.80 120.00
1706 26.3659 14084.00 14451.60 119.00
1707 26.3791 13910.00 14174.30 118.00
1708 26.3922 13809.00 13829.20 118.00
1709 26.4053 13543.00 13439.10 116.00
1710 26.4185 12949.00 13012.20 114.00
1711 26.4316 12655.00 12570.50 112.00
1712 26.4447 12197.00 12128.60 110.00
1713 26.4578 11683.00 11698.40 108.00
1714 26.4710 11221.00 11288.20 106.00
1715 26.4841 10929.00 10907.80 105.00
1716 26.4972 10462.00 10552.80 102.00
1717 26.5104 10404.00 10228.70 102.00
1718 26.5235 10064.00 9935.71 100.00
1719 26.5366 9908.00 9672.96 100.00
1720 26.5498 9478.00 9438.90 97.00
1721 26.5629 9183.00 9231.37 96.00
1722 26.5760 8908.00 9048.00 94.00
1723 26.5891 9052.00 8886.85 95.00
1724 26.6023 8784.00 8744.31 94.00
1725 26.6154 8577.00 8618.53 93.00
1726 26.6285 8444.00 8507.37 92.00
1727 26.6417 8313.00 8408.85 91.00
1728 26.6548 8176.00 8321.29 90.00
1729 26.6679 7977.00 8244.82 89.00
1730 26.6811 8127.00 8172.22 90.00
1731 26.6942 7914.00 8111.07 89.00
1732 26.7073 7763.00 8054.74 88.00
1733 26.7204 7614.00 8003.97 87.00
1734 26.7336 7666.00 7956.56 88.00
1735 26.7467 7673.00 7913.97 88.00
1736 26.7598 7610.00 7876.62 87.00
1737 26.7730 7455.00 7842.86 86.00
1738 26.7861 7449.00 7812.37 86.00
1739 26.7992 7458.00 7784.06 86.00
1740 26.8124 7432.00 7761.19 86.00
1741 26.8255 7402.00 7735.06 86.00
1742 26.8386 7294.00 7715.07 85.00
1743 26.8518 7471.00 7697.13 86.00
1744 26.8649 7558.00 7681.09 87.00
1745 26.8780 7424.00 7666.71 86.00
1746 26.8911 7249.00 7651.97 85.00
1747 26.9043 7211.00 7640.04 85.00
1748 26.9174 7104.00 7629.88 84.00
1749 26.9305 7197.00 7628.20 85.00
1750 26.9437 7255.00 7620.38 85.00
1751 26.9568 7381.00 7613.58 86.00
1752 26.9699 7438.00 7607.55 86.00
1753 26.9831 7253.00 7596.56 85.00
1754 26.9962 7415.00 7593.14 86.00
1755 27.0093 7391.00 7591.19 86.00
1756 27.0224 7185.00 7591.09 85.00
1757 27.0356 7296.00 7593.42 85.00
1758 27.0487 7392.00 7595.87 86.00
1759 27.0618 7294.00 7605.74 85.00
1760 27.0750 7386.00 7621.35 86.00
1761 27.0881 7422.00 7644.52 86.00
1762 27.1012 7518.00 7677.66 87.00
1763 27.1144 7428.00 7723.76 86.00
1764 27.1275 7699.00 7786.57 88.00
1765 27.1406 7653.00 7870.61 87.00
1766 27.1537 7861.00 7981.29 89.00
1767 27.1669 8340.00 8124.87 91.00
1768 27.1800 8359.00 8308.21 91.00
1769 27.1931 8631.00 8538.05 93.00
1770 27.2063 8762.00 8818.86 94.00
1771 27.2194 9463.00 9160.37 97.00
1772 27.2325 9787.00 9563.09 99.00
1773 27.2457 10271.00 10020.70 101.00
1774 27.2588 10542.00 10521.10 103.00
1775 27.2719 11351.00 11038.50 107.00
1776 27.2851 11993.00 11539.00 110.00
1777 27.2982 12518.00 11979.90 112.00
1778 27.3113 13126.00 12324.40 115.00
1779 27.3244 13299.00 12550.40 115.00
1780 27.3376 13555.00 12653.40 116.00
1781 27.3507 13482.00 12640.70 116.00
1782 27.3638 13563.00 12523.40 116.00
1783 27.3770 13176.00 12313.40 115.00
1784 27.3901 12969.00 12024.90 114.00
1785 27.4032 12656.00 11676.80 112.00
1786 27.4164 12063.00 11292.20 110.00
1787 27.4295 11630.00 10894.40 108.00
1788 27.4426 10761.00 10504.10 104.00
1789 27.4557 10383.00 10136.90 102.00
1790 27.4689 9780.00 9803.33 99.00
1791 27.4820 9422.00 9509.56 97.00
1792 27.4951 9016.00 9258.24 95.00
1793 27.5083 8799.00 9049.35 94.00
1794 27.5214 8838.00 8880.36 94.00
1795 27.5345 8696.00 8746.81 93.00
1796 27.5477 8295.00 8642.15 91.00
1797 27.5608 8250.00 8558.59 91.00
1798 27.5739 8376.00 8488.17 92.00
1799 27.5870 8649.00 8424.56 93.00
1800 27.6002 8524.00 8363.33 92.00
1801 27.6133 8562.00 8303.02 93.00
1802 27.6264 8349.00 8243.50 91.00
1803 27.6396 8577.00 8185.33 93.00
1804 27.6527 8187.00 8129.69 90.00
1805 27.6658 8346.00 8078.19 91.00
1806 27.6790 8307.00 8033.75 91.00
1807 27.6921 8309.00 7999.99 91.00
1808 27.7052 8367.00 7980.55 91.00
1809 27.7184 8379.00 7978.88 92.00
1810 27.7315 8139.00 7997.39 90.00
1811 27.7446 8163.00 8038.50 90.00
1812 27.7577 8265.00 8103.17 91.00
1813 27.7709 8253.00 8191.41 91.00
1814 27.7840 8319.00 8301.76 91.00
1815 27.7971 8345.00 8430.99 91.00
1816 27.8103 8611.00 8574.11 93.00
1817 27.8234 8739.00 8724.82 93.00
1818 27.8365 8647.00 8874.90 93.00
1819 27.8497 8958.00 9018.44 95.00
1820 27.8628 8942.00 9151.54 95.00
1821 27.8759 9197.00 9273.62 96.00
1822 27.8890 9117.00 9386.96 95.00
1823 27.9022 9459.00 9500.98 97.00
1824 27.9153 9595.00 9610.22 98.00
1825 27.9284 9800.00 9724.53 99.00
1826 27.9416 9932.00 9847.47 100.00
1827 27.9547 10123.00 9980.23 101.00
1828 27.9678 10038.00 10119.90 100.00
1829 27.9810 10324.00 10258.20 102.00
1830 27.9941 10081.00 10382.20 100.00
1831 28.0072 10309.00 10477.10 102.00
1832 28.0203 10444.00 10531.30 102.00
1833 28.0335 10484.00 10538.60 102.00
1834 28.0466 10263.00 10500.90 101.00
1835 28.0597 10325.00 10421.60 102.00
1836 28.0729 10241.00 10305.70 101.00
1837 28.0860 10373.00 10159.00 102.00
1838 28.0991 10295.00 9988.27 101.00
1839 28.1123 10005.00 9803.44 100.00
1840 28.1254 9846.00 9615.59 99.00
1841 28.1385 9625.00 9433.35 98.00
1842 28.1516 9575.00 9265.16 98.00
1843 28.1648 9344.00 9115.39 97.00
1844 28.1779 9115.00 8984.80 95.00
1845 28.1910 8846.00 8871.49 94.00
1846 28.2042 8869.00 8771.14 94.00
1847 28.2173 8757.00 8679.02 94.00
1848 28.2304 8596.00 8578.72 93.00
1849 28.2436 8434.00 8492.16 92.00
1850 28.2567 8263.00 8405.32 91.00
1851 28.2698 8294.00 8317.31 91.00
1852 28.2830 8040.00 8227.51 90.00
1853 28.2961 8213.00 8129.71 91.00
1854 28.3092 7904.00 8036.73 89.00
1855 28.3223 7780.00 7943.90 88.00
1856 28.3355 7793.00 7853.36 88.00
1857 28.3486 7657.00 7766.66 88.00
1858 28.3617 7557.00 7685.84 87.00
1859 28.3749 7507.00 7612.40 87.00
1860 28.3880 7467.00 7547.48 86.00
1861 28.4011 7671.00 7491.87 88.00
1862 28.4143 7468.00 7447.15 86.00
1863 28.4274 7379.00 7410.91 86.00
1864 28.4405 7366.00 7384.27 86.00
1865 28.4536 7419.00 7367.22 86.00
1866 28.4668 7387.00 7359.07 86.00
1867 28.4799 7536.00 7361.98 87.00
1868 28.4930 7234.00 7375.81 85.00
1869 28.5062 7457.00 7401.50 86.00
1870 28.5193 7601.00 7440.04 87.00
1871 28.5324 7625.00 7491.97 87.00
1872 28.5456 7693.00 7558.83 88.00
1873 28.5587 7788.00 7640.39 88.00
1874 28.5718 8067.00 7735.92 90.00
1875 28.5849 8088.00 7843.97 90.00
1876 28.5981 8222.00 7960.02 91.00
1877 28.6112 8322.00 8079.65 91.00
1878 28.6243 8476.00 8196.63 92.00
1879 28.6375 8540.00 8305.47 92.00
1880 28.6506 8634.00 8402.25 93.00
1881 28.6637 8792.00 8484.81 94.00
1882 28.6769 9002.00 8553.94 95.00
1883 28.6900 8756.00 8611.56 94.00
1884 28.7031 8892.00 8659.73 94.00
1885 28.7163 8956.00 8699.83 95.00
1886 28.7294 8914.00 8731.83 94.00
1887 28.7425 8929.00 8753.72 94.00
1888 28.7556 8699.00 8761.29 93.00
1889 28.7688 8638.00 8748.95 93.00
1890 28.7819 8773.00 8711.76 94.00
1891 28.7950 8491.00 8647.62 92.00
1892 28.8082 8393.00 8557.98 92.00
1893 28.8213 8353.00 8446.49 91.00
1894 28.8344 8186.00 8317.16 90.00
1895 28.8476 7995.00 8173.34 89.00
1896 28.8607 7937.00 8018.10 89.00
1897 28.8738 7778.00 7853.79 88.00
1898 28.8869 7614.00 7687.81 87.00
1899 28.9001 7573.00 7512.43 87.00
1900 28.9132 7322.00 7355.27 86.00
1901 28.9263 7240.00 7208.22 85.00
1902 28.9395 7208.00 7072.74 85.00
1903 28.9526 6958.00 6955.75 83.00
1904 28.9657 6810.00 6841.78 83.00
1905 28.9789 6937.00 6746.05 83.00
1906 28.9920 6773.00 6661.60 82.00
1907 29.0051 6765.00 6586.99 82.00
1908 29.0182 6547.00 6520.82 81.00
1909 29.0314 6496.00 6461.78 81.00
1910 29.0445 6475.00 6408.76 80.00
1911 29.0576 6313.00 6360.99 79.00
1912 29.0708 6275.00 6317.77 79.00
1913 29.0839 6379.00 6278.60 80.00
1914 29.0970 6278.00 6243.18 79.00
1915 29.1102 6186.00 6211.29 79.00
1916 29.1233 6194.00 6182.81 79.00
1917 29.1364 6302.00 6157.63 79.00
1918 29.1496 6028.00 6135.55 78.00
1919 29.1627 6086.00 6114.85 78.00
1920 29.1758 6078.00 6097.76 78.00
1921 29.1889 6020.00 6082.18 78.00
1922 29.2021 6019.00 6067.31 78.00
1923 29.2152 6092.00 6052.52 78.00
1924 29.2283 6085.00 6037.35 78.00
1925 29.2415 6073.00 6021.19 78.00
1926 29.2546 6021.00 6004.92 78.00
1927 29.2677 5884.00 5988.24 77.00
1928 29.2809 6054.00 5971.35 78.00
1929 29.2940 6052.00 5954.64 78.00
1930 29.3071 5934.00 5938.71 77.00
1931 29.3202 6037.00 5928.89 78.00
1932 29.3334 5894.00 5916.94 77.00
1933 29.3465 6025.00 5908.19 78.00
1934 29.3596 5916.00 5903.41 77.00
1935 29.3728 5826.00 5903.30 76.00
1936 29.3859 5957.00 5908.31 77.00
1937 29.3990 5811.00 5918.64 76.00
1938 29.4122 6062.00 5934.06 78.00
1939 29.4253 5812.00 5953.90 76.00
1940 29.4384 5985.00 5977.10 77.00
1941 29.4515 5774.00 6002.55 76.00
1942 29.4647 5910.00 6029.40 77.00
1943 29.4778 5924.00 6057.34 77.00
1944 29.4909 5937.00 6086.53 77.00
1945 29.5041 5939.00 6117.40 77.00
1946 29.5172 5908.00 6150.18 77.00
1947 29.5303 5996.00 6184.99 77.00
1948 29.5435 6151.00 6221.79 78.00
1949 29.5566 6195.00 6260.38 79.00
1950 29.5697 6195.00 6300.28 79.00
1951 29.5829 6352.00 6343.27 80.00
1952 29.5960 6330.00 6382.49 80.00
1953 29.6091 6567.00 6418.73 81.00
1954 29.6222 6412.00 6444.82 80.00
1955 29.6354 6533.00 6468.64 81.00
1956 29.6485 6513.00 6483.60 81.00
1957 29.6616 6534.00 6488.70 81.00
1958 29.6748 6677.00 6483.57 82.00
1959 29.6879 6647.00 6473.18 82.00
1960 29.7010 6611.00 6448.62 81.00
1961 29.7142 6619.00 6415.44 81.00
1962 29.7273 6443.00 6374.78 80.00
1963 29.7404 6466.00 6324.28 80.00
1964 29.7535 6491.00 6273.04 81.00
1965 29.7667 6363.00 6218.78 80.00
1966 29.7798 6193.00 6162.97 79.00
1967 29.7929 6221.00 6106.40 79.00
1968 29.8061 6085.00 6049.49 78.00
1969 29.8192 6104.00 5996.42 78.00
1970 29.8323 5958.00 5944.77 77.00
1971 29.8455 6005.00 5897.68 77.00
1972 29.8586 5853.00 5854.19 77.00
1973 29.8717 5721.00 5814.26 76.00
1974 29.8848 5812.00 5778.49 76.00
1975 29.8980 5689.00 5745.92 75.00
1976 29.9111 5863.00 5717.63 77.00
1977 29.9242 5728.00 5692.76 76.00
1978 29.9374 5855.00 5671.00 77.00
1979 29.9505 5678.00 5651.87 75.00
1980 29.9636 5504.00 5634.70 74.00
1981 29.9768 5584.00 5620.48 75.00
1982 29.9899 5727.00 5608.21 76.00
1983 30.0030 5487.00 5597.64 74.00
1984 30.0161 5667.00 5588.43 75.00
1985 30.0293 5589.00 5580.04 75.00
1986 30.0424 5550.00 5573.85 74.00
1987 30.0555 5667.00 5565.72 75.00
1988 30.0687 5575.00 5556.92 75.00
1989 30.0818 5593.00 5546.92 75.00
1990 30.0949 5487.00 5535.45 74.00
1991 30.1081 5586.00 5523.67 75.00
1992 30.1212 5473.00 5511.54 74.00
1993 30.1343 5526.00 5499.54 74.00
1994 30.1475 5467.00 5488.11 74.00
1995 30.1606 5518.00 5477.58 74.00
1996 30.1737 5534.00 5468.98 74.00
1997 30.1868 5367.00 5462.72 73.00
1998 30.2000 5425.00 5459.44 74.00
1999 30.2131 5396.00 5459.61 73.00
2000 30.2262 5337.00 5463.60 73.00
2001 30.2394 5446.00 5471.47 74.00
2002 30.2525 5579.00 5482.39 75.00
2003 30.2656 5336.00 5497.11 73.00
2004 30.2788 5433.00 5515.60 74.00
2005 30.2919 5532.00 5533.97 74.00
2006 30.3050 5426.00 5552.58 74.00
2007 30.3181 5422.00 5570.54 74.00
2008 30.3313 5570.00 5586.91 75.00
2009 30.3444 5465.00 5601.94 74.00
2010 30.3575 5502.00 5615.10 74.00
2011 30.3707 5402.00 5626.39 73.00
2012 30.3838 5543.00 5634.97 74.00
2013 30.3969 5544.00 5637.75 74.00
2014 30.4101 5493.00 5640.33 74.00
2015 30.4232 5434.00 5639.82 74.00
2016 30.4363 5697.00 5636.81 75.00
2017 30.4494 5477.00 5632.55 74.00
2018 30.4626 5593.00 5628.02 75.00
2019 30.4757 5528.00 5623.43 74.00
2020 30.4888 5506.00 5620.08 74.00
2021 30.5020 5611.00 5623.74 75.00
2022 30.5151 5537.00 5632.65 74.00
2023 30.5282 5687.00 5648.11 75.00
2024 30.5414 5762.00 5671.41 76.00
2025 30.5545 5736.00 5703.78 76.00
2026 30.5676 5766.00 5744.50 76.00
2027 30.5808 5546.00 5796.39 74.00
2028 30.5939 5771.00 5856.43 76.00
2029 30.6070 5926.00 5921.41 77.00
2030 30.6201 5846.00 5986.54 76.00
2031 30.6333 5993.00 6046.31 77.00
2032 30.6464 5961.00 6095.51 77.00
2033 30.6595 5848.00 6130.62 76.00
2034 30.6727 6070.00 6150.30 78.00
2035 30.6858 6002.00 6154.98 77.00
2036 30.6989 6113.00 6145.97 78.00
2037 30.7121 5888.00 6124.38 77.00
2038 30.7252 6013.00 6092.37 78.00
2039 30.7383 5869.00 6051.38 77.00
2040 30.7514 5887.00 6003.23 77.00
2041 30.7646 5941.00 5952.14 77.00
2042 30.7777 5880.00 5900.95 77.00
2043 30.7908 5986.00 5852.43 77.00
2044 30.8040 5739.00 5809.44 76.00
2045 30.8171 5897.00 5773.61 77.00
2046 30.8302 5861.00 5745.55 77.00
2047 30.8434 5862.00 5726.62 77.00
2048 30.8565 5828.00 5716.23 76.00
2049 30.8696 5808.00 5713.22 76.00
2050 30.8827 5641.00 5717.60 75.00
2051 30.8959 5766.00 5727.80 76.00
2052 30.9090 5756.00 5742.86 76.00
2053 30.9221 5661.00 5762.31 75.00
2054 30.9353 5729.00 5785.73 76.00
2055 30.9484 5728.00 5812.63 76.00
2056 30.9615 5572.00 5843.02 75.00
2057 30.9747 5692.00 5875.66 75.00
2058 30.9878 5584.00 5908.69 75.00
2059 31.0009 5685.00 5939.79 75.00
2060 31.0141 5509.00 5966.34 74.00
2061 31.0272 5716.00 5985.92 76.00
2062 31.0403 5715.00 5996.92 76.00
2063 31.0534 5562.00 5998.89 75.00
2064 31.0666 5644.00 5992.00 75.00
2065 31.0797 5608.00 5978.47 75.00
2066 31.0928 5482.00 5957.26 74.00
2067 31.1060 5680.00 5930.90 75.00
2068 31.1191 5605.00 5900.01 75.00
2069 31.1322 5613.00 5865.85 75.00
2070 31.1454 5660.00 5829.73 75.00
2071 31.1585 5608.00 5793.55 75.00
2072 31.1716 5586.00 5759.64 75.00
2073 31.1847 5654.00 5726.79 75.00
2074 31.1979 5486.00 5696.91 74.00
2075 31.2110 5681.00 5669.59 75.00
2076 31.2241 5515.00 5644.84 74.00
2077 31.2373 5624.00 5622.18 75.00
2078 31.2504 5541.00 5601.03 74.00
2079 31.2635 5445.00 5580.78 74.00
2080 31.2767 5467.00 5561.13 74.00
2081 31.2898 5555.00 5541.55 75.00
2082 31.3029 5679.00 5522.19 75.00
2083 31.3160 5443.00 5503.31 74.00
2084 31.3292 5632.00 5485.37 75.00
2085 31.3423 5677.00 5469.04 75.00
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5087 70.7594 2098.00 2092.79 46.00
5088 70.7726 2031.00 2093.82 45.00
5089 70.7857 2172.00 2094.82 47.00
5090 70.7988 2118.00 2095.75 46.00
5091 70.8120 2082.00 2096.59 46.00
5092 70.8251 2049.00 2097.36 45.00
5093 70.8382 2075.00 2098.06 46.00
5094 70.8513 2223.00 2098.65 47.00
5095 70.8645 1989.00 2099.14 45.00
5096 70.8776 2103.00 2099.55 46.00
5097 70.8907 2076.00 2099.85 46.00
5098 70.9039 2123.00 2100.09 46.00
5099 70.9170 2130.00 2100.25 46.00
5100 70.9301 2040.00 2100.30 45.00
5101 70.9433 2095.00 2100.26 46.00
5102 70.9564 2107.00 2100.11 46.00
5103 70.9695 2058.00 2099.88 45.00
5104 70.9826 2110.00 2099.56 46.00
5105 70.9958 2096.00 2099.10 46.00
5106 71.0089 2017.00 2098.54 45.00
5107 71.0220 2163.00 2097.89 47.00
5108 71.0352 2145.00 2097.16 46.00
5109 71.0483 2189.00 2096.34 47.00
5110 71.0614 2104.00 2095.44 46.00
5111 71.0745 2064.00 2094.49 45.00
5112 71.0877 2106.00 2093.48 46.00
5113 71.1008 2049.00 2092.41 45.00
5114 71.1140 2160.00 2091.30 46.00
5115 71.1271 2100.00 2090.13 46.00
5116 71.1402 2024.00 2088.96 45.00
5117 71.1533 2093.00 2087.78 46.00
5118 71.1665 2157.00 2086.64 46.00
5119 71.1796 1953.00 2085.52 44.00
5120 71.1927 2022.00 2084.49 45.00
5121 71.2059 2095.00 2083.52 46.00
5122 71.2190 2047.00 2082.63 45.00
5123 71.2321 2080.00 2081.88 46.00
5124 71.2452 2090.00 2081.24 46.00
5125 71.2584 2136.00 2080.66 46.00
5126 71.2715 2073.00 2080.18 46.00
5127 71.2846 2100.00 2079.79 46.00
5128 71.2978 2093.00 2079.46 46.00
5129 71.3109 2105.00 2079.14 46.00
5130 71.3240 2091.00 2078.91 46.00
5131 71.3372 2088.00 2078.69 46.00
5132 71.3503 2054.00 2078.50 45.00
5133 71.3634 1986.00 2078.33 45.00
5134 71.3765 2091.00 2078.16 46.00
5135 71.3897 2035.00 2077.97 45.00
5136 71.4028 2122.00 2077.78 46.00
5137 71.4159 2045.00 2077.58 45.00
5138 71.4291 2025.00 2077.36 45.00
5139 71.4422 2100.00 2077.12 46.00
5140 71.4553 2061.00 2076.86 45.00
5141 71.4685 2123.00 2076.58 46.00
5142 71.4816 2112.00 2076.27 46.00
5143 71.4947 2019.00 2075.94 45.00
5144 71.5079 2024.00 2075.57 45.00
5145 71.5210 2058.00 2075.14 45.00
5146 71.5341 2092.00 2074.67 46.00
5147 71.5472 2010.00 2074.17 45.00
5148 71.5604 2007.00 2073.58 45.00
5149 71.5735 2036.00 2072.91 45.00
5150 71.5866 2071.00 2072.19 46.00
5151 71.5998 2109.00 2071.37 46.00
5152 71.6129 2072.00 2070.48 46.00
5153 71.6260 2062.00 2069.51 45.00
5154 71.6392 2125.00 2068.47 46.00
5155 71.6523 2064.00 2067.45 45.00
5156 71.6654 2055.00 2066.32 45.00
5157 71.6785 2051.00 2065.17 45.00
5158 71.6917 2107.00 2063.93 46.00
5159 71.7048 2048.00 2062.76 45.00
5160 71.7179 2078.00 2061.47 46.00
5161 71.7311 1985.00 2060.17 45.00
5162 71.7442 2052.00 2058.84 45.00
5163 71.7573 2014.00 2057.50 45.00
5164 71.7705 2070.00 2056.15 45.00
5165 71.7836 2085.00 2054.79 46.00
5166 71.7967 2039.00 2053.45 45.00
5167 71.8099 2045.00 2052.10 45.00
5168 71.8230 2020.00 2050.77 45.00
5169 71.8361 2039.00 2049.46 45.00
5170 71.8492 1994.00 2048.17 45.00
5171 71.8624 2073.00 2046.93 46.00
5172 71.8755 2086.00 2045.78 46.00
5173 71.8886 2048.00 2044.68 45.00
5174 71.9018 2006.00 2043.67 45.00
5175 71.9149 2050.00 2042.75 45.00
5176 71.9280 2074.00 2041.96 46.00
5177 71.9411 1997.00 2041.29 45.00
5178 71.9543 2050.00 2040.76 45.00
5179 71.9674 1974.00 2040.33 44.00
5180 71.9806 2007.00 2040.09 45.00
5181 71.9937 2017.00 2040.04 45.00
5182 72.0068 2008.00 2040.09 45.00
5183 72.0199 2122.00 2040.26 46.00
5184 72.0331 2144.00 2040.53 46.00
5185 72.0462 2066.00 2040.87 45.00
5186 72.0593 2054.00 2041.26 45.00
5187 72.0725 2104.00 2041.68 46.00
5188 72.0856 2050.00 2042.10 45.00
5189 72.0987 2031.00 2042.49 45.00
5190 72.1118 2050.00 2042.84 45.00
5191 72.1250 2055.00 2043.14 45.00
5192 72.1381 2134.00 2043.41 46.00
5193 72.1512 1968.00 2043.63 44.00
5194 72.1644 2009.00 2043.80 45.00
5195 72.1775 2017.00 2043.94 45.00
5196 72.1906 2056.00 2044.07 45.00
5197 72.2038 2002.00 2044.18 45.00
5198 72.2169 1951.00 2044.25 44.00
5199 72.2300 2068.00 2044.30 45.00
5200 72.2431 2118.00 2044.32 46.00
5201 72.2563 2023.00 2044.30 45.00
5202 72.2694 2025.00 2044.24 45.00
5203 72.2825 1994.00 2044.14 45.00
5204 72.2957 2049.00 2043.97 45.00
5205 72.3088 2004.00 2043.74 45.00
5206 72.3219 1938.00 2043.43 44.00
5207 72.3351 1999.00 2043.10 45.00
5208 72.3482 2049.00 2042.66 45.00
5209 72.3613 2132.00 2042.28 46.00
5210 72.3745 2028.00 2041.70 45.00
5211 72.3876 2086.00 2041.16 46.00
5212 72.4007 2014.00 2040.46 45.00
5213 72.4138 2102.00 2039.72 46.00
5214 72.4270 2042.00 2038.94 45.00
5215 72.4401 2071.00 2038.16 46.00
5216 72.4532 2011.00 2037.32 45.00
5217 72.4664 2073.00 2036.48 46.00
5218 72.4795 2131.00 2035.64 46.00
5219 72.4926 1975.00 2034.82 44.00
5220 72.5058 2013.00 2034.01 45.00
5221 72.5189 2064.00 2033.31 45.00
5222 72.5320 2096.00 2032.57 46.00
5223 72.5451 2093.00 2031.88 46.00
5224 72.5583 2003.00 2031.25 45.00
5225 72.5714 2070.00 2030.69 45.00
5226 72.5845 2074.00 2030.21 46.00
5227 72.5977 2046.00 2029.82 45.00
5228 72.6108 2076.00 2029.53 46.00
5229 72.6239 2043.00 2029.37 45.00
5230 72.6370 1989.00 2029.30 45.00
5231 72.6502 2059.00 2029.39 45.00
5232 72.6633 2021.00 2029.63 45.00
5233 72.6765 2100.00 2030.02 46.00
5234 72.6896 2030.00 2030.56 45.00
5235 72.7027 1992.00 2031.25 45.00
5236 72.7158 2044.00 2032.06 45.00
5237 72.7290 1992.00 2032.99 45.00
5238 72.7421 1990.00 2034.04 45.00
5239 72.7552 2030.00 2035.16 45.00
5240 72.7684 1986.00 2036.31 45.00
5241 72.7815 2080.00 2037.46 46.00
5242 72.7946 2030.00 2038.58 45.00
5243 72.8077 2079.00 2039.65 46.00
5244 72.8209 2071.00 2040.63 46.00
5245 72.8340 2047.00 2041.50 45.00
5246 72.8472 2003.00 2042.27 45.00
5247 72.8603 2048.00 2042.93 45.00
5248 72.8734 2121.00 2043.57 46.00
5249 72.8865 2124.00 2044.06 46.00
5250 72.8997 1997.00 2044.50 45.00
5251 72.9128 2048.00 2044.89 45.00
5252 72.9259 2055.00 2045.25 45.00
5253 72.9391 2028.00 2045.58 45.00
5254 72.9522 2054.00 2045.89 45.00
5255 72.9653 2084.00 2046.19 46.00
5256 72.9784 2032.00 2046.49 45.00
5257 72.9916 1955.00 2046.75 44.00
5258 73.0047 1998.00 2046.97 45.00
5259 73.0178 1969.00 2047.20 44.00
5260 73.0310 2072.00 2047.35 46.00
5261 73.0441 2070.00 2047.45 45.00
5262 73.0572 2104.00 2047.51 46.00
5263 73.0704 2055.00 2047.53 45.00
5264 73.0835 2097.00 2047.51 46.00
5265 73.0966 2002.00 2047.47 45.00
5266 73.1097 2029.00 2047.41 45.00
5267 73.1229 2017.00 2047.34 45.00
5268 73.1360 2057.00 2047.34 45.00
5269 73.1491 2138.00 2047.29 46.00
5270 73.1623 2043.00 2047.26 45.00
5271 73.1754 2016.00 2047.26 45.00
5272 73.1885 2058.00 2047.29 45.00
5273 73.2017 2058.00 2047.37 45.00
5274 73.2148 2024.00 2047.50 45.00
5275 73.2279 2014.00 2047.69 45.00
5276 73.2411 2068.00 2047.93 45.00
5277 73.2542 1972.00 2048.22 44.00
5278 73.2673 2004.00 2048.57 45.00
5279 73.2804 2018.00 2049.01 45.00
5280 73.2936 2021.00 2049.47 45.00
5281 73.3067 1990.00 2049.97 45.00
5282 73.3198 1968.00 2050.50 44.00
5283 73.3330 2079.00 2051.04 46.00
5284 73.3461 2070.00 2051.66 45.00
5285 73.3592 2105.00 2052.24 46.00
5286 73.3724 2091.00 2052.78 46.00
5287 73.3855 2092.00 2053.28 46.00
5288 73.3986 2016.00 2053.74 45.00
5289 73.4117 2010.00 2054.16 45.00
5290 73.4249 2019.00 2054.52 45.00
5291 73.4380 2071.00 2054.81 46.00
5292 73.4511 2084.00 2055.02 46.00
5293 73.4643 2014.00 2055.25 45.00
5294 73.4774 1998.00 2055.31 45.00
5295 73.4905 2053.00 2055.29 45.00
5296 73.5036 2060.00 2055.19 45.00
5297 73.5168 1994.00 2055.02 45.00
5298 73.5299 2018.00 2054.77 45.00
5299 73.5431 1957.00 2054.46 44.00
5300 73.5562 1989.00 2054.09 45.00
5301 73.5693 2022.00 2053.67 45.00
5302 73.5824 2001.00 2053.25 45.00
5303 73.5956 2022.00 2052.74 45.00
5304 73.6087 1988.00 2052.23 45.00
5305 73.6218 1978.00 2051.66 44.00
5306 73.6350 2041.00 2051.06 45.00
5307 73.6481 2006.00 2050.38 45.00
5308 73.6612 2004.00 2049.65 45.00
5309 73.6743 1980.00 2048.84 44.00
5310 73.6875 1982.00 2047.96 45.00
5311 73.7006 2059.00 2046.96 45.00
5312 73.7137 2035.00 2045.92 45.00
5313 73.7269 2028.00 2044.80 45.00
5314 73.7400 1915.00 2043.61 44.00
5315 73.7531 2085.00 2042.41 46.00
5316 73.7663 1993.00 2041.14 45.00
5317 73.7794 1977.00 2039.84 44.00
5318 73.7925 2006.00 2038.55 45.00
5319 73.8057 1985.00 2037.26 45.00
5320 73.8188 2034.00 2036.00 45.00
5321 73.8319 2120.00 2034.78 46.00
5322 73.8450 1972.00 2033.62 44.00
5323 73.8582 1971.00 2032.51 44.00
5324 73.8713 2070.00 2031.46 45.00
5325 73.8844 1943.00 2030.49 44.00
5326 73.8976 2026.00 2029.58 45.00
5327 73.9107 2021.00 2028.73 45.00
5328 73.9238 1999.00 2027.99 45.00
5329 73.9370 2015.00 2027.30 45.00
5330 73.9501 2078.00 2026.67 46.00
5331 73.9632 2044.00 2026.09 45.00
5332 73.9763 1998.00 2025.61 45.00
5333 73.9895 2027.00 2025.13 45.00
5334 74.0026 2011.00 2024.75 45.00
5335 74.0157 2022.00 2024.37 45.00
5336 74.0289 2033.00 2023.96 45.00
5337 74.0420 2077.00 2023.65 46.00
5338 74.0551 2029.00 2023.22 45.00
5339 74.0683 2024.00 2022.77 45.00
5340 74.0814 2011.00 2022.27 45.00
5341 74.0945 2040.00 2021.70 45.00
5342 74.1077 1920.00 2021.07 44.00
5343 74.1208 1945.00 2020.36 44.00
5344 74.1339 2071.00 2019.56 46.00
5345 74.1470 2065.00 2018.70 45.00
5346 74.1602 2004.00 2017.77 45.00
5347 74.1733 2039.00 2016.80 45.00
5348 74.1864 2046.00 2015.80 45.00
5349 74.1996 1992.00 2014.79 45.00
5350 74.2127 2009.00 2013.78 45.00
5351 74.2258 2029.00 2012.81 45.00
5352 74.2390 2051.00 2011.90 45.00
5353 74.2521 1950.00 2011.03 44.00
5354 74.2652 2062.00 2010.26 45.00
5355 74.2783 2025.00 2009.56 45.00
5356 74.2915 2041.00 2008.96 45.00
5357 74.3046 2001.00 2008.48 45.00
5358 74.3177 2098.00 2008.09 46.00
5359 74.3309 2013.00 2007.82 45.00
5360 74.3440 2011.00 2007.65 45.00
5361 74.3571 2020.00 2007.62 45.00
5362 74.3702 2031.00 2007.72 45.00
5363 74.3834 2067.00 2007.97 45.00
5364 74.3965 2074.00 2008.43 46.00
5365 74.4097 2099.00 2009.00 46.00
5366 74.4228 2065.00 2009.75 45.00
5367 74.4359 1986.00 2010.67 45.00
5368 74.4490 2052.00 2011.75 45.00
5369 74.4622 2062.00 2012.99 45.00
5370 74.4753 2023.00 2014.37 45.00
5371 74.4884 2123.00 2015.84 46.00
5372 74.5016 1958.00 2017.39 44.00
5373 74.5147 2011.00 2018.98 45.00
5374 74.5278 2126.00 2020.54 46.00
5375 74.5409 2099.00 2022.05 46.00
5376 74.5541 2107.00 2023.45 46.00
5377 74.5672 1952.00 2024.73 44.00
5378 74.5803 2003.00 2025.86 45.00
5379 74.5935 2069.00 2026.83 45.00
5380 74.6066 2015.00 2027.64 45.00
5381 74.6197 2030.00 2028.28 45.00
5382 74.6329 2031.00 2028.78 45.00
5383 74.6460 2056.00 2029.14 45.00
5384 74.6591 2078.00 2029.37 46.00
5385 74.6722 1984.00 2029.53 45.00
5386 74.6854 1996.00 2029.58 45.00
5387 74.6985 2001.00 2029.54 45.00
5388 74.7116 2036.00 2029.41 45.00
5389 74.7248 2048.00 2029.20 45.00
5390 74.7379 2097.00 2028.90 46.00
5391 74.7510 2053.00 2028.52 45.00
5392 74.7642 1969.00 2028.01 44.00
5393 74.7773 1994.00 2027.41 45.00
5394 74.7904 2105.00 2026.71 46.00
5395 74.8036 1966.00 2025.91 44.00
5396 74.8167 1986.00 2025.00 45.00
5397 74.8298 2075.00 2024.00 46.00
5398 74.8429 2017.00 2022.92 45.00
5399 74.8561 2158.00 2021.77 46.00
5400 74.8692 2042.00 2020.56 45.00
5401 74.8823 2059.00 2019.31 45.00
5402 74.8955 2122.00 2018.03 46.00
5403 74.9086 1999.00 2016.73 45.00
5404 74.9217 2006.00 2015.63 45.00
5405 74.9349 1996.00 2014.37 45.00
5406 74.9480 1990.00 2013.15 45.00
5407 74.9611 2108.00 2011.98 46.00
5408 74.9743 2073.00 2010.87 46.00
5409 74.9874 2038.00 2009.82 45.00
5410 75.0005 1849.00 2008.89 43.00
5411 75.0136 2032.00 2008.08 45.00
5412 75.0268 2056.00 2007.40 45.00
5413 75.0399 2057.00 2006.83 45.00
5414 75.0530 2078.00 2006.46 46.00
5415 75.0662 1999.00 2006.26 45.00
5416 75.0793 2013.00 2006.27 45.00
5417 75.0924 2016.00 2006.49 45.00
5418 75.1056 1979.00 2006.92 44.00
5419 75.1187 2033.00 2007.58 45.00
5420 75.1318 2096.00 2008.46 46.00
5421 75.1449 2046.00 2009.58 45.00
5422 75.1581 1992.00 2010.93 45.00
5423 75.1712 2063.00 2012.48 45.00
5424 75.1843 2019.00 2014.23 45.00
5425 75.1975 2088.00 2016.15 46.00
5426 75.2106 2067.00 2018.23 45.00
5427 75.2237 1944.00 2020.42 44.00
5428 75.2368 2056.00 2022.68 45.00
5429 75.2500 2037.00 2024.96 45.00
5430 75.2631 1971.00 2027.23 44.00
5431 75.2763 2035.00 2029.42 45.00
5432 75.2894 1970.00 2031.49 44.00
5433 75.3025 1989.00 2033.39 45.00
5434 75.3156 2081.00 2035.09 46.00
5435 75.3288 2006.00 2036.58 45.00
5436 75.3419 2079.00 2037.91 46.00
5437 75.3550 2121.00 2038.93 46.00
5438 75.3682 1993.00 2039.74 45.00
5439 75.3813 2060.00 2040.36 45.00
5440 75.3944 2130.00 2040.78 46.00
5441 75.4075 2020.00 2041.23 45.00
5442 75.4207 1997.00 2041.33 45.00
5443 75.4338 2119.00 2041.31 46.00
5444 75.4469 2005.00 2041.15 45.00
5445 75.4601 2030.00 2040.86 45.00
5446 75.4732 1963.00 2040.46 44.00
5447 75.4863 2032.00 2039.93 45.00
5448 75.4995 1984.00 2039.25 45.00
5449 75.5126 2079.00 2038.44 46.00
5450 75.5257 2011.00 2037.48 45.00
5451 75.5388 2077.00 2036.36 46.00
5452 75.5520 2029.00 2035.16 45.00
5453 75.5651 2001.00 2033.76 45.00
5454 75.5782 2002.00 2032.21 45.00
5455 75.5914 2012.00 2030.55 45.00
5456 75.6045 1968.00 2028.78 44.00
5457 75.6176 2056.00 2026.92 45.00
5458 75.6308 2027.00 2024.99 45.00
5459 75.6439 2052.00 2023.06 45.00
5460 75.6570 2021.00 2021.05 45.00
5461 75.6702 2096.00 2019.07 46.00
5462 75.6833 2047.00 2017.06 45.00
5463 75.6964 2009.00 2015.10 45.00
5464 75.7095 1990.00 2013.20 45.00
5465 75.7227 1975.00 2011.39 44.00
5466 75.7358 2018.00 2009.69 45.00
5467 75.7489 2028.00 2008.13 45.00
5468 75.7621 2039.00 2006.71 45.00
5469 75.7752 2057.00 2005.45 45.00
5470 75.7883 2005.00 2004.35 45.00
5471 75.8015 2031.00 2003.45 45.00
5472 75.8146 1993.00 2002.79 45.00
5473 75.8277 1997.00 2002.27 45.00
5474 75.8408 1973.00 2001.92 44.00
5475 75.8540 2015.00 2001.73 45.00
5476 75.8671 2054.00 2001.67 45.00
5477 75.8802 1882.00 2001.72 43.00
5478 75.8934 2017.00 2001.83 45.00
5479 75.9065 2003.00 2002.18 45.00
5480 75.9196 2043.00 2002.33 45.00
5481 75.9328 1919.00 2002.45 44.00
5482 75.9459 2077.00 2002.53 46.00
5483 75.9590 1966.00 2002.54 44.00
5484 75.9722 2018.00 2002.47 45.00
5485 75.9853 2059.00 2002.33 45.00
5486 75.9984 2003.00 2002.12 45.00
5487 76.0115 2070.00 2001.85 45.00
5488 76.0247 1930.00 2001.54 44.00
5489 76.0378 2097.00 2001.21 46.00
5490 76.0509 2006.00 2000.88 45.00
5491 76.0641 1935.00 2000.56 44.00
5492 76.0772 1992.00 2000.26 45.00
5493 76.0903 2067.00 1999.99 45.00
5494 76.1034 2021.00 1999.75 45.00
5495 76.1166 1927.00 1999.56 44.00
5496 76.1297 2058.00 1999.38 45.00
5497 76.1429 1992.00 1999.25 45.00
5498 76.1560 2012.00 1999.16 45.00
5499 76.1691 2067.00 1999.13 45.00
5500 76.1822 2048.00 1999.10 45.00
5501 76.1954 2048.00 1999.11 45.00
5502 76.2085 1982.00 1999.14 45.00
5503 76.2216 1989.00 1999.18 45.00
5504 76.2348 2020.00 1999.26 45.00
5505 76.2479 2037.00 1999.33 45.00
5506 76.2610 1974.00 1999.40 44.00
5507 76.2741 2002.00 1999.45 45.00
5508 76.2873 2071.00 1999.47 46.00
5509 76.3004 1935.00 1999.43 44.00
5510 76.3135 2003.00 1999.34 45.00
5511 76.3267 1989.00 1999.19 45.00
5512 76.3398 2075.00 1998.99 46.00
5513 76.3529 2015.00 1998.75 45.00
5514 76.3661 1997.00 1998.50 45.00
5515 76.3792 2008.00 1998.25 45.00
5516 76.3923 2074.00 1998.00 46.00
5517 76.4054 2036.00 1997.84 45.00
5518 76.4186 2032.00 1997.69 45.00
5519 76.4317 2048.00 1997.60 45.00
5520 76.4448 2037.00 1997.59 45.00
5521 76.4580 2030.00 1997.67 45.00
5522 76.4711 2015.00 1997.84 45.00
5523 76.4842 2000.00 1998.04 45.00
5524 76.4974 1964.00 1998.28 44.00
5525 76.5105 2058.00 1998.53 45.00
5526 76.5236 2002.00 1998.78 45.00
5527 76.5368 1976.00 1999.01 44.00
5528 76.5499 2028.00 1999.19 45.00
5529 76.5630 1962.00 1999.31 44.00
5530 76.5761 1982.00 1999.37 45.00
5531 76.5893 1940.00 1999.36 44.00
5532 76.6024 1963.00 1999.29 44.00
5533 76.6155 2063.00 1999.16 45.00
5534 76.6287 2019.00 1999.03 45.00
5535 76.6418 1986.00 1998.84 45.00
5536 76.6549 2035.00 1998.65 45.00
5537 76.6681 2036.00 1998.48 45.00
5538 76.6812 2042.00 1998.36 45.00
5539 76.6943 2014.00 1998.38 45.00
5540 76.7074 2044.00 1998.40 45.00
5541 76.7206 1978.00 1998.51 44.00
5542 76.7337 2008.00 1998.73 45.00
5543 76.7468 2036.00 1999.05 45.00
5544 76.7600 2029.00 1999.49 45.00
5545 76.7731 2006.00 2000.04 45.00
5546 76.7862 1974.00 2000.73 44.00
5547 76.7993 2017.00 2001.47 45.00
5548 76.8125 1924.00 2002.38 44.00
5549 76.8256 1993.00 2003.28 45.00
5550 76.8388 2047.00 2004.24 45.00
5551 76.8519 2046.00 2005.26 45.00
5552 76.8650 2096.00 2006.33 46.00
5553 76.8781 2072.00 2007.45 46.00
5554 76.8913 2035.00 2008.63 45.00
5555 76.9044 1962.00 2009.86 44.00
5556 76.9175 2033.00 2011.14 45.00
5557 76.9307 1913.00 2012.45 44.00
5558 76.9438 2061.00 2013.79 45.00
5559 76.9569 2026.00 2015.14 45.00
5560 76.9700 1971.00 2016.50 44.00
5561 76.9832 2024.00 2017.78 45.00
5562 76.9963 2026.00 2019.17 45.00
5563 77.0095 2029.00 2020.26 45.00
5564 77.0226 2021.00 2021.18 45.00
5565 77.0357 1959.00 2021.97 44.00
5566 77.0488 2075.00 2022.58 46.00
5567 77.0620 1927.00 2023.01 44.00
5568 77.0751 1997.00 2023.26 45.00
5569 77.0882 2030.00 2023.35 45.00
5570 77.1014 2014.00 2023.27 45.00
5571 77.1145 1945.00 2023.04 44.00
5572 77.1276 1971.00 2022.69 44.00
5573 77.1407 2152.00 2022.23 46.00
5574 77.1539 2087.00 2021.65 46.00
5575 77.1670 2072.00 2020.99 46.00
5576 77.1801 2054.00 2020.25 45.00
5577 77.1933 2027.00 2019.43 45.00
5578 77.2064 2035.00 2018.52 45.00
5579 77.2195 2003.00 2017.52 45.00
5580 77.2327 1974.00 2016.42 44.00
5581 77.2458 1974.00 2015.32 44.00
5582 77.2589 1995.00 2014.02 45.00
5583 77.2720 1959.00 2012.61 44.00
5584 77.2852 1967.00 2011.11 44.00
5585 77.2983 2053.00 2009.50 45.00
5586 77.3114 2031.00 2007.82 45.00
5587 77.3246 1975.00 2006.06 44.00
5588 77.3377 2049.00 2004.25 45.00
5589 77.3508 1980.00 2002.38 44.00
5590 77.3640 1989.00 2000.47 45.00
5591 77.3771 2033.00 1998.54 45.00
5592 77.3902 1973.00 1996.57 44.00
5593 77.4034 2022.00 1994.59 45.00
5594 77.4165 1970.00 1992.60 44.00
5595 77.4296 2061.00 1990.61 45.00
5596 77.4427 1970.00 1988.65 44.00
5597 77.4559 1967.00 1986.73 44.00
5598 77.4690 1952.00 1984.83 44.00
5599 77.4821 2041.00 1982.96 45.00
5600 77.4953 1977.00 1981.16 44.00
5601 77.5084 1974.00 1979.44 44.00
5602 77.5215 1939.00 1977.78 44.00
5603 77.5347 2014.00 1976.22 45.00
5604 77.5478 2021.00 1974.77 45.00
5605 77.5609 1966.00 1973.44 44.00
5606 77.5740 1928.00 1972.23 44.00
5607 77.5872 2003.00 1971.12 45.00
5608 77.6003 1988.00 1970.13 45.00
5609 77.6134 1931.00 1969.25 44.00
5610 77.6266 1981.00 1968.49 45.00
5611 77.6397 1975.00 1967.82 44.00
5612 77.6528 1932.00 1967.23 44.00
5613 77.6659 1978.00 1966.71 44.00
5614 77.6791 1989.00 1966.24 45.00
5615 77.6922 2024.00 1965.80 45.00
5616 77.7054 1898.00 1965.36 44.00
5617 77.7185 2039.00 1964.93 45.00
5618 77.7316 1937.00 1964.47 44.00
5619 77.7447 1955.00 1964.00 44.00
5620 77.7579 1994.00 1963.57 45.00
5621 77.7710 2000.00 1963.05 45.00
5622 77.7841 2036.00 1962.50 45.00
5623 77.7973 1924.00 1961.93 44.00
5624 77.8104 1892.00 1961.33 43.00
5625 77.8235 1848.00 1960.73 43.00
5626 77.8366 1971.00 1960.11 44.00
5627 77.8498 1949.00 1959.49 44.00
5628 77.8629 1875.00 1958.89 43.00
5629 77.8760 1954.00 1958.25 44.00
5630 77.8892 2020.00 1957.64 45.00
5631 77.9023 2032.00 1957.02 45.00
5632 77.9154 1973.00 1956.41 44.00
5633 77.9286 1875.00 1955.80 43.00
5634 77.9417 1902.00 1955.19 44.00
5635 77.9548 2053.00 1954.59 45.00
5636 77.9679 1981.00 1953.99 45.00
5637 77.9811 1983.00 1953.38 45.00
5638 77.9942 2014.00 1952.78 45.00
5639 78.0073 1970.00 1952.26 44.00
5640 78.0205 1991.00 1951.66 45.00
5641 78.0336 1980.00 1951.07 44.00
5642 78.0467 2006.00 1950.48 45.00
5643 78.0599 1954.00 1949.90 44.00
5644 78.0730 2011.00 1949.33 45.00
5645 78.0861 2011.00 1948.77 45.00
5646 78.0993 1920.00 1948.21 44.00
5647 78.1124 1948.00 1947.68 44.00
5648 78.1255 2040.00 1947.17 45.00
5649 78.1386 1993.00 1946.69 45.00
5650 78.1518 1993.00 1946.24 45.00
5651 78.1649 1962.00 1945.81 44.00
5652 78.1780 1937.00 1945.43 44.00
5653 78.1912 1953.00 1945.09 44.00
5654 78.2043 1964.00 1944.79 44.00
5655 78.2174 1927.00 1944.54 44.00
5656 78.2306 1965.00 1944.34 44.00
5657 78.2437 1989.00 1944.19 45.00
5658 78.2568 1982.00 1944.09 45.00
5659 78.2700 2004.00 1944.07 45.00
5660 78.2831 2004.00 1944.11 45.00
5661 78.2962 1931.00 1944.21 44.00
5662 78.3093 1994.00 1944.37 45.00
5663 78.3225 2036.00 1944.63 45.00
5664 78.3356 1860.00 1944.93 43.00
5665 78.3487 1956.00 1945.32 44.00
5666 78.3619 2014.00 1945.77 45.00
5667 78.3750 1910.00 1946.36 44.00
5668 78.3881 1979.00 1946.95 44.00
5669 78.4013 1950.00 1947.55 44.00
5670 78.4144 1979.00 1948.25 44.00
5671 78.4275 1907.00 1949.01 44.00
5672 78.4406 1925.00 1949.83 44.00
5673 78.4538 2055.00 1950.70 45.00
5674 78.4669 2035.00 1951.62 45.00
5675 78.4800 1990.00 1952.67 45.00
5676 78.4932 2050.00 1953.73 45.00
5677 78.5063 1957.00 1954.86 44.00
5678 78.5194 1985.00 1956.08 45.00
5679 78.5325 1969.00 1957.38 44.00
5680 78.5457 1968.00 1958.78 44.00
5681 78.5588 2044.00 1960.29 45.00
5682 78.5720 1894.00 1961.91 44.00
5683 78.5851 2105.00 1963.64 46.00
5684 78.5982 1964.00 1965.57 44.00
5685 78.6113 2007.00 1967.50 45.00
5686 78.6245 1933.00 1969.50 44.00
5687 78.6376 1990.00 1971.58 45.00
5688 78.6507 1942.00 1973.70 44.00
5689 78.6639 2010.00 1975.85 45.00
5690 78.6770 1908.00 1977.98 44.00
5691 78.6901 1974.00 1980.07 44.00
5692 78.7032 1930.00 1982.08 44.00
5693 78.7164 1926.00 1984.00 44.00
5694 78.7295 2002.00 1985.81 45.00
5695 78.7426 2012.00 1987.48 45.00
5696 78.7558 1905.00 1989.02 44.00
5697 78.7689 2074.00 1990.44 46.00
5698 78.7820 1956.00 1991.73 44.00
5699 78.7952 2015.00 1992.91 45.00
5700 78.8083 1963.00 1993.99 44.00
5701 78.8214 1995.00 1994.99 45.00
5702 78.8345 2052.00 1995.90 45.00
5703 78.8477 2063.00 1996.75 45.00
5704 78.8608 2091.00 1997.54 46.00
5705 78.8739 2051.00 1998.24 45.00
5706 78.8871 1918.00 1998.86 44.00
5707 78.9002 1947.00 1999.38 44.00
5708 78.9133 1974.00 1999.81 44.00
5709 78.9265 2003.00 2000.11 45.00
5710 78.9396 1953.00 2000.28 44.00
5711 78.9527 1976.00 2000.32 44.00
5712 78.9659 2003.00 2000.21 45.00
5713 78.9790 1964.00 1999.96 44.00
5714 78.9921 1989.00 1999.55 45.00
5715 79.0052 1983.00 1999.01 45.00
5716 79.0184 2004.00 1998.35 45.00
5717 79.0315 1960.00 1997.54 44.00
5718 79.0446 1907.00 1996.70 44.00
5719 79.0578 1938.00 1995.74 44.00
5720 79.0709 2019.00 1994.69 45.00
5721 79.0840 2005.00 1993.59 45.00
5722 79.0972 2069.00 1992.43 45.00
5723 79.1103 2055.00 1991.23 45.00
5724 79.1234 2000.00 1989.97 45.00
5725 79.1366 1939.00 1988.66 44.00
5726 79.1497 1964.00 1987.31 44.00
5727 79.1628 1961.00 1985.89 44.00
5728 79.1759 1960.00 1984.40 44.00
5729 79.1891 2023.00 1982.86 45.00
5730 79.2022 1943.00 1981.24 44.00
5731 79.2153 2014.00 1979.54 45.00
5732 79.2285 1958.00 1977.77 44.00
5733 79.2416 1985.00 1975.92 45.00
5734 79.2547 1997.00 1974.09 45.00
5735 79.2679 2019.00 1972.16 45.00
5736 79.2810 1953.00 1970.18 44.00
5737 79.2941 1951.00 1968.18 44.00
5738 79.3072 1984.00 1966.14 45.00
5739 79.3204 1920.00 1964.08 44.00
5740 79.3335 1896.00 1962.03 44.00
5741 79.3466 1929.00 1959.96 44.00
5742 79.3598 1955.00 1957.90 44.00
5743 79.3729 1988.00 1955.85 45.00
5744 79.3860 1902.00 1953.79 44.00
5745 79.3991 2000.00 1951.75 45.00
5746 79.4123 2019.00 1949.69 45.00
5747 79.4254 1899.00 1947.64 44.00
5748 79.4386 1922.00 1945.62 44.00
5749 79.4517 1920.00 1943.57 44.00
5750 79.4648 1942.00 1941.53 44.00
5751 79.4779 1975.00 1939.51 44.00
5752 79.4911 2017.00 1937.53 45.00
5753 79.5042 1938.00 1935.58 44.00
5754 79.5173 2022.00 1933.69 45.00
5755 79.5305 1991.00 1931.85 45.00
5756 79.5436 1847.00 1930.11 43.00
5757 79.5567 1985.00 1928.48 45.00
5758 79.5698 1939.00 1926.94 44.00
5759 79.5830 1948.00 1925.53 44.00
5760 79.5961 2007.00 1924.28 45.00
5761 79.6092 1994.00 1923.14 45.00
5762 79.6224 2025.00 1922.16 45.00
5763 79.6355 1949.00 1921.32 44.00
5764 79.6486 1939.00 1920.65 44.00
5765 79.6618 1948.00 1920.12 44.00
5766 79.6749 1964.00 1919.72 44.00
5767 79.6880 1986.00 1919.45 45.00
5768 79.7011 1994.00 1919.33 45.00
5769 79.7143 1997.00 1919.34 45.00
5770 79.7274 1916.00 1919.45 44.00
5771 79.7405 1884.00 1919.68 43.00
5772 79.7537 1797.00 1919.99 42.00
5773 79.7668 1873.00 1920.42 43.00
5774 79.7799 1935.00 1920.97 44.00
5775 79.7931 1973.00 1921.59 44.00
5776 79.8062 1926.00 1922.29 44.00
5777 79.8193 1925.00 1923.08 44.00
5778 79.8325 1906.00 1923.95 44.00
5779 79.8456 1988.00 1924.91 45.00
5780 79.8587 1928.00 1925.89 44.00
5781 79.8718 1985.00 1926.90 45.00
5782 79.8850 1942.00 1927.93 44.00
5783 79.8981 1926.00 1928.97 44.00
5784 79.9112 1954.00 1929.99 44.00
5785 79.9244 1996.00 1930.94 45.00
5786 79.9375 1954.00 1931.89 44.00
5787 79.9506 1914.00 1932.76 44.00
5788 79.9638 2037.00 1933.59 45.00
5789 79.9769 1911.00 1934.37 44.00
5790 79.9900 1922.00 1935.11 44.00
5791 80.0031 1902.00 1935.82 44.00
5792 80.0163 1932.00 1936.58 44.00
5793 80.0294 1871.00 1937.23 43.00
5794 80.0425 1957.00 1937.85 44.00
5795 80.0557 1952.00 1938.45 44.00
5796 80.0688 1852.00 1939.04 43.00
5797 80.0819 1907.00 1939.59 44.00
5798 80.0950 1901.00 1940.06 44.00
5799 80.1082 1936.00 1940.47 44.00
5800 80.1213 1865.00 1940.80 43.00
5801 80.1345 1924.00 1941.03 44.00
5802 80.1476 1866.00 1941.15 43.00
5803 80.1607 1959.00 1941.17 44.00
5804 80.1738 1958.00 1941.08 44.00
5805 80.1870 1866.00 1940.85 43.00
5806 80.2001 1922.00 1940.54 44.00
5807 80.2132 1942.00 1940.12 44.00
5808 80.2264 1886.00 1939.61 43.00
5809 80.2395 1982.00 1939.01 45.00
5810 80.2526 1873.00 1938.41 43.00
5811 80.2657 1913.00 1937.67 44.00
5812 80.2789 1824.00 1936.88 43.00
5813 80.2920 1936.00 1936.05 44.00
5814 80.3052 1900.00 1935.17 44.00
5815 80.3183 1946.00 1934.27 44.00
5816 80.3314 1925.00 1933.32 44.00
5817 80.3445 1848.00 1932.36 43.00
5818 80.3577 1968.00 1931.36 44.00
5819 80.3708 1930.00 1930.35 44.00
5820 80.3839 1929.00 1929.31 44.00
5821 80.3971 1979.00 1928.26 44.00
5822 80.4102 1900.00 1927.19 44.00
5823 80.4233 1967.00 1926.09 44.00
5824 80.4364 1990.00 1924.99 45.00
5825 80.4496 1849.00 1923.87 43.00
5826 80.4627 1918.00 1922.74 44.00
5827 80.4758 1881.00 1921.58 43.00
5828 80.4890 1924.00 1920.41 44.00
5829 80.5021 1970.00 1919.22 44.00
5830 80.5152 1871.00 1918.02 43.00
5831 80.5284 1830.00 1916.79 43.00
5832 80.5415 1779.00 1915.55 42.00
5833 80.5546 1882.00 1914.38 43.00
5834 80.5677 1869.00 1913.12 43.00
5835 80.5809 1865.00 1911.85 43.00
5836 80.5940 1842.00 1910.58 43.00
5837 80.6071 1891.00 1909.44 43.00
5838 80.6203 1867.00 1908.17 43.00
5839 80.6334 1879.00 1906.90 43.00
5840 80.6465 1862.00 1905.64 43.00
5841 80.6597 1903.00 1904.38 44.00
5842 80.6728 1856.00 1903.12 43.00
5843 80.6859 1807.00 1901.87 43.00
5844 80.6991 1881.00 1900.62 43.00
5845 80.7122 1890.00 1899.35 43.00
5846 80.7253 1881.00 1898.08 43.00
5847 80.7384 1790.00 1896.80 42.00
5848 80.7516 1919.00 1895.50 44.00
5849 80.7647 1857.00 1894.20 43.00
5850 80.7778 1842.00 1892.88 43.00
5851 80.7910 1861.00 1891.55 43.00
5852 80.8041 1889.00 1890.22 43.00
5853 80.8172 1839.00 1888.85 43.00
5854 80.8304 1858.00 1887.47 43.00
5855 80.8435 1885.00 1886.18 43.00
5856 80.8566 1861.00 1884.76 43.00
5857 80.8697 1871.00 1883.32 43.00
5858 80.8829 1846.00 1881.86 43.00
5859 80.8960 1882.00 1880.36 43.00
5860 80.9091 1798.00 1878.86 42.00
5861 80.9223 1893.00 1877.34 44.00
5862 80.9354 1808.00 1875.81 43.00
5863 80.9485 1792.00 1874.27 42.00
5864 80.9616 1869.00 1872.72 43.00
5865 80.9748 1911.00 1871.17 44.00
5866 80.9879 1798.00 1869.68 42.00
5867 81.0011 1924.00 1868.15 44.00
5868 81.0142 1846.00 1866.62 43.00
5869 81.0273 1937.00 1865.09 44.00
5870 81.0404 1788.00 1863.55 42.00
5871 81.0536 1910.00 1862.04 44.00
5872 81.0667 1854.00 1860.57 43.00
5873 81.0798 1845.00 1859.10 43.00
5874 81.0930 1875.00 1857.65 43.00
5875 81.1061 1862.00 1856.22 43.00
5876 81.1192 1776.00 1854.79 42.00
5877 81.1323 1826.00 1853.37 43.00
5878 81.1455 1839.00 1851.98 43.00
5879 81.1586 1817.00 1850.59 43.00
5880 81.1717 1838.00 1849.23 43.00
5881 81.1849 1814.00 1847.89 43.00
5882 81.1980 1789.00 1846.58 42.00
5883 81.2111 1855.00 1845.36 43.00
5884 81.2243 1833.00 1844.09 43.00
5885 81.2374 1855.00 1842.86 43.00
5886 81.2505 1817.00 1841.66 43.00
5887 81.2637 1850.00 1840.49 43.00
5888 81.2768 1883.00 1839.36 43.00
5889 81.2899 1837.00 1838.28 43.00
5890 81.3030 1832.00 1837.27 43.00
5891 81.3162 1835.00 1836.30 43.00
5892 81.3293 1810.00 1835.38 43.00
5893 81.3424 1750.00 1834.51 42.00
5894 81.3556 1923.00 1833.70 44.00
5895 81.3687 1792.00 1832.94 42.00
5896 81.3818 1846.00 1832.24 43.00
5897 81.3950 1918.00 1831.58 44.00
5898 81.4081 1793.00 1830.96 42.00
5899 81.4212 1854.00 1830.39 43.00
5900 81.4343 1803.00 1829.88 42.00
5901 81.4475 1826.00 1829.36 43.00
5902 81.4606 1809.00 1828.87 43.00
5903 81.4737 1749.00 1828.40 42.00
5904 81.4869 1839.00 1827.93 43.00
5905 81.5000 1831.00 1827.48 43.00
5906 81.5131 1835.00 1827.04 43.00
5907 81.5263 1808.00 1826.61 43.00
5908 81.5394 1803.00 1826.18 42.00
5909 81.5525 1929.00 1825.76 44.00
5910 81.5657 1871.00 1825.35 43.00
5911 81.5788 1816.00 1824.96 43.00
5912 81.5919 1835.00 1824.59 43.00
5913 81.6050 1841.00 1824.23 43.00
5914 81.6182 1843.00 1823.88 43.00
5915 81.6313 1762.00 1823.55 42.00
5916 81.6444 1731.00 1823.23 42.00
5917 81.6576 1874.00 1822.93 43.00
5918 81.6707 1805.00 1822.65 42.00
5919 81.6838 1815.00 1822.38 43.00
5920 81.6970 1779.00 1822.13 42.00
5921 81.7101 1791.00 1821.88 42.00
5922 81.7232 1844.00 1821.62 43.00
5923 81.7363 1783.00 1821.37 42.00
5924 81.7495 1821.00 1821.11 43.00
5925 81.7626 1799.00 1820.83 42.00
5926 81.7757 1755.00 1820.53 42.00
5927 81.7889 1785.00 1820.20 42.00
5928 81.8020 1797.00 1819.85 42.00
5929 81.8151 1783.00 1819.45 42.00
5930 81.8282 1804.00 1819.02 42.00
5931 81.8414 1782.00 1818.55 42.00
5932 81.8545 1813.00 1818.03 43.00
5933 81.8677 1797.00 1817.46 42.00
5934 81.8808 1805.00 1816.86 42.00
5935 81.8939 1875.00 1816.21 43.00
5936 81.9070 1795.00 1815.52 42.00
5937 81.9202 1910.00 1814.84 44.00
5938 81.9333 1860.00 1814.06 43.00
5939 81.9464 1775.00 1813.24 42.00
5940 81.9596 1861.00 1812.35 43.00
5941 81.9727 1873.00 1811.43 43.00
5942 81.9858 1792.00 1810.48 42.00
5943 81.9989 1822.00 1809.46 43.00
5944 82.0121 1826.00 1808.40 43.00
5945 82.0252 1781.00 1807.28 42.00
5946 82.0383 1789.00 1806.11 42.00
5947 82.0515 1722.00 1804.88 41.00
5948 82.0646 1779.00 1803.59 42.00
5949 82.0777 1748.00 1802.26 42.00
5950 82.0909 1794.00 1800.89 42.00
5951 82.1040 1864.00 1799.48 43.00
5952 82.1171 1716.00 1798.03 41.00
5953 82.1302 1782.00 1796.59 42.00
5954 82.1434 1764.00 1795.14 42.00
5955 82.1565 1700.00 1793.70 41.00
5956 82.1696 1788.00 1792.30 42.00
5957 82.1828 1827.00 1790.92 43.00
5958 82.1959 1734.00 1789.60 42.00
5959 82.2090 1750.00 1788.32 42.00
5960 82.2222 1787.00 1787.12 42.00
5961 82.2353 1757.00 1785.99 42.00
5962 82.2484 1826.00 1784.96 43.00
5963 82.2616 1795.00 1784.03 42.00
5964 82.2747 1805.00 1783.17 42.00
5965 82.2878 1835.00 1782.42 43.00
5966 82.3009 1757.00 1781.77 42.00
5967 82.3141 1738.00 1781.23 42.00
5968 82.3272 1833.00 1780.80 43.00
5969 82.3403 1794.00 1780.53 42.00
5970 82.3535 1781.00 1780.32 42.00
5971 82.3666 1749.00 1780.22 42.00
5972 82.3797 1754.00 1780.24 42.00
5973 82.3929 1871.00 1780.35 43.00
5974 82.4060 1744.00 1780.54 42.00
5975 82.4191 1809.00 1780.80 43.00
5976 82.4323 1741.00 1781.11 42.00
5977 82.4454 1798.00 1781.43 42.00
5978 82.4585 1807.00 1781.74 43.00
5979 82.4716 1747.00 1782.03 42.00
5980 82.4848 1773.00 1782.22 42.00
5981 82.4979 1775.00 1782.31 42.00
5982 82.5110 1783.00 1782.29 42.00
5983 82.5242 1780.00 1782.14 42.00
5984 82.5373 1767.00 1781.87 42.00
5985 82.5504 1815.00 1781.46 43.00
5986 82.5636 1752.00 1780.95 42.00
5987 82.5767 1743.00 1780.34 42.00
5988 82.5898 1750.00 1779.61 42.00
5989 82.6029 1829.00 1778.79 43.00
5990 82.6161 1793.00 1777.92 42.00
5991 82.6292 1831.00 1777.01 43.00
5992 82.6423 1860.00 1776.06 43.00
5993 82.6555 1812.00 1775.09 43.00
5994 82.6686 1807.00 1774.16 43.00
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7280 99.5541 1279.00 1270.07 36.00
7281 99.5673 1229.00 1269.78 35.00
7282 99.5804 1234.00 1269.45 35.00
7283 99.5935 1223.00 1269.07 35.00
7284 99.6067 1310.00 1268.63 36.00
7285 99.6198 1284.00 1268.13 36.00
7286 99.6329 1240.00 1267.59 35.00
7287 99.6461 1281.00 1266.97 36.00
7288 99.6592 1267.00 1266.28 36.00
7289 99.6723 1258.00 1265.52 35.00
7290 99.6854 1240.00 1264.69 35.00
7291 99.6986 1289.00 1263.78 36.00
7292 99.7117 1245.00 1262.79 35.00
7293 99.7248 1245.00 1261.73 35.00
7294 99.7380 1246.00 1260.58 35.00
7295 99.7511 1236.00 1259.33 35.00
7296 99.7642 1238.00 1258.00 35.00
7297 99.7774 1304.00 1256.58 36.00
7298 99.7905 1239.00 1255.05 35.00
7299 99.8036 1267.00 1253.43 36.00
7300 99.8167 1307.00 1251.72 36.00
7301 99.8299 1222.00 1249.90 35.00
7302 99.8430 1231.00 1247.98 35.00
7303 99.8561 1229.00 1245.96 35.00
7304 99.8693 1230.00 1243.83 35.00
7305 99.8824 1258.00 1241.59 35.00
7306 99.8955 1262.00 1239.25 36.00
7307 99.9087 1291.00 1236.79 36.00
7308 99.9218 1262.00 1234.20 36.00
7309 99.9349 1263.00 1231.50 36.00
7310 99.9480 1286.00 1228.68 36.00
7311 99.9612 1246.00 1225.73 35.00
7312 99.9743 1217.00 1222.66 35.00

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?
