#------------------------------------------------------------------------------
#$Date: 2019-11-12 10:36:54 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/31/2243197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243197
loop_
_publ_author_name
'F\'abry, Jan'
_publ_section_title
;
 Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate
;
_journal_coeditor_code           EB2010
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1295
_journal_page_last               1298
_journal_paper_doi               10.1107/S2056989018011192
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '2C6 H7 N2 O1 +, H P O3 2-, H2 O'
_chemical_formula_moiety         '2(C6 H7 N2 O1 +), H P O3, H2 O'
_chemical_formula_sum            'C12 H17 N4 O6 P'
_chemical_formula_weight         344.3
_chemical_name_systematic
;
Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate
;
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.9297(4)
_cell_length_b                   4.59100(10)
_cell_length_c                   7.09000(10)
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    95
_cell_measurement_theta_max      75.8710
_cell_measurement_theta_min      6.5110
_cell_volume                     746.37(2)
_computing_cell_refinement       'CrysAlis PRO (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlis PRO (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlis PRO (Rigaku OD, 2017)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and <i>DIAMOND</i> (Brandenburg & Putz,
2005)
;
_computing_publication_material
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>SIR2014</i> (Burla <i>et al.</i>, 2015)
;
_diffrn_ambient_temperature      95
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an AtlasS2 detector'
_diffrn_measurement_method       '\w/ scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10796
_diffrn_reflns_theta_full        68.1328
_diffrn_reflns_theta_max         76.2582
_diffrn_reflns_theta_min         3.8557
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5319
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
;  Since the Flack parameter turned out to
equal to 0.012(13) in the final stage of refinement it
was set to 0. 726 Friedel pairs used in the refinement.
;
_refine_ls_abs_structure_Flack   0.0
_refine_ls_extinction_coef       91E1(16)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   2.21
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    22
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.0347
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                1588
_reflns_number_total             1592
_reflns_threshold_expression     I>3\s(I)
_iucr_refine_instructions_details
;
#m40
   23    0    0    1
 10.77598 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.090841 0.000000 0.000000 0.000000 0.000000 0.000000      100000
C1        1  2     1.000000 0.847879 0.844139 0.474779
 0.014283 0.016964 0.015881 0.003418 0.002130-0.000424      0111111111
C2        1  2     1.000000 0.884641 1.055962 0.401306
 0.015748 0.016660 0.015226 0.000940-0.001792-0.000767      0111111111
H1c2      2  1     1.000000 0.916985 1.121048 0.473657
 0.019054 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
N1        3  2     1.000000 0.875280 1.169914 0.230351
 0.017445 0.015828 0.017201 0.000361-0.000609 0.001828      0111111111
H1n1      2  1     1.000000 0.905605 1.319798 0.175268
 0.020190 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
C3        1  2     1.000000 0.829916 1.085176 0.123209
 0.018255 0.017027 0.015275 0.001965-0.002641 0.000028      0111111111
H1c3      2  1     1.000000 0.824169 1.170176 0.002456
 0.020223 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
C4        1  2     1.000000 0.791616 0.875071 0.187866
 0.016281 0.018865 0.018206 0.000848-0.003219-0.001802      0111111111
H1c4      2  1     1.000000 0.759552 0.814668 0.112553
 0.021341 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
C5        1  2     1.000000 0.800872 0.753649 0.365217
 0.014241 0.017659 0.018396-0.000129 0.001926-0.000055      0111111111
H1c5      2  1     1.000000 0.775040 0.608615 0.411623
 0.020118 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
C6        1  2     1.000000 0.857273 0.707440 0.666132
 0.017590 0.018283 0.016113 0.001349 0.002579 0.001351      0111111111
O1        5  2     1.000000 0.821989 0.523923 0.723951
 0.027454 0.033111 0.020745-0.011460-0.001537 0.008175      0111111111
N2        3  2     1.000000 0.903439 0.793008 0.763578
 0.017871 0.026549 0.016210-0.001454-0.001122 0.007211      0111111111
H1n2      2  1     1.000000 0.928081 0.916877 0.724109
 0.024252 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H2n2      2  1     1.000000 0.910461 0.698257 0.870511
 0.024252 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
P1        4  4     0.500000 0.500000 0.375791 0.708498
 0.019187 0.014727 0.020529 0.000000 0.000000-0.001809      0011111001
 0.000000 0.000249-0.000245 0.000000 0.000000 0.000000      011000
-0.001618-0.000733 0.003738 0.001120                        1111
 0.000062 0.000000 0.000000 0.000048-0.000164 0.000232      100111
 0.000000 0.000000 0.000000 0.000000 0.001690 0.001889      000011
 0.002737 0.001656 0.009530                                 111
H1p1      2  1     0.500000 0.500000 0.092302 0.698170
 0.034052 0.000000 0.000000 0.000000 0.000000 0.000000      0011100000
O2        5  4     0.500000 0.500000 0.473217 0.909967
 0.038339 0.039560 0.008346 0.000000 0.000000-0.007981      0011111001
 0.000000-0.000437 0.000057 0.000000 0.000000 0.000000      011000
-0.010845 0.001861 0.004438 0.007434                        1111
 0.000072 0.000000 0.000000 0.000677-0.000031 0.000219      100111
 0.000000 0.000000 0.000000 0.000000-0.011481 0.001640      000011
 0.004935-0.006873-0.005553                                 111
O3        5  4     1.000000 0.554145 0.466777 0.597411
 0.034914 0.038225 0.031793-0.023408 0.024136-0.018187      0111111111
-0.000088 0.000878-0.000424-0.000532 0.000883-0.000114      111111
 0.016738-0.004974 0.001546-0.002753                        1111
-0.000077 0.000301-0.000128-0.001729 0.001422-0.000832      111111
 0.009397-0.004279 0.002845-0.001591-0.058613 0.026164      111111
-0.011351 0.008527-0.001780                                 111
Ow        5  2     0.500000 0.500000 0.786074 0.225309
 0.028316 0.018540 0.018822 0.000000 0.000000-0.001022      0011111001
H1ow      2  1     0.500000 0.500000 0.671944 0.132364
 0.032839 0.000000 0.000000 0.000000 0.000000 0.000000      0011000000
H2ow      2  1     0.500000 0.500000 0.657720 0.331807
 0.032839 0.000000 0.000000 0.000000 0.000000 0.000000      0011000000
----------------------------   s.u. block   ----------------------------
 0.027888 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.016009 0.000000 0.000000 0.000000 0.000000 0.000000
C1                 0.000000 0.000047 0.000226 0.000177
 0.000443 0.000496 0.000500 0.000348 0.000390 0.000393
C2                 0.000000 0.000042 0.000238 0.000176
 0.000433 0.000483 0.000462 0.000373 0.000380 0.000404
H1c2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
N1                 0.000000 0.000037 0.000195 0.000168
 0.000375 0.000389 0.000448 0.000299 0.000392 0.000384
H1n1               0.000000 0.000652 0.003171 0.002289
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C3                 0.000000 0.000049 0.000226 0.000196
 0.000446 0.000457 0.000464 0.000353 0.000395 0.000402
H1c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C4                 0.000000 0.000045 0.000221 0.000196
 0.000441 0.000507 0.000522 0.000341 0.000429 0.000382
H1c4               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C5                 0.000000 0.000043 0.000237 0.000182
 0.000419 0.000503 0.000494 0.000360 0.000348 0.000375
H1c5               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C6                 0.000000 0.000048 0.000252 0.000193
 0.000457 0.000489 0.000497 0.000370 0.000340 0.000362
O1                 0.000000 0.000035 0.000192 0.000159
 0.000374 0.000447 0.000431 0.000346 0.000366 0.000382
N2                 0.000000 0.000040 0.000247 0.000175
 0.000424 0.000522 0.000443 0.000366 0.000314 0.000354
H1n2               0.000000 0.000702 0.003431 0.002708
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2n2               0.000000 0.000692 0.003793 0.002558
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
P1                 0.000000 0.000000 0.000262 0.000199
 0.001102 0.000748 0.001248 0.000000 0.000000 0.000784
 0.000000 0.000040 0.000045 0.000000 0.000000 0.000000
 0.001891 0.000850 0.000493 0.001207
 0.000012 0.000000 0.000000 0.000051 0.000036 0.000035
 0.000000 0.000000 0.000000 0.000000 0.004491 0.001328
 0.000590 0.000914 0.001712
H1p1               0.000000 0.000000 0.005453 0.004118
 0.005979 0.000000 0.000000 0.000000 0.000000 0.000000
O2                 0.000000 0.000000 0.000820 0.000571
 0.002650 0.002416 0.002044 0.000000 0.000000 0.001864
 0.000000 0.000153 0.000093 0.000000 0.000000 0.000000
 0.007526 0.002371 0.001463 0.002114
 0.000031 0.000000 0.000000 0.000224 0.000093 0.000076
 0.000000 0.000000 0.000000 0.000000 0.016360 0.004477
 0.001820 0.001844 0.002156
O3                 0.000000 0.000107 0.000516 0.000314
 0.001447 0.001457 0.001500 0.001142 0.001305 0.001195
 0.000033 0.000103 0.000070 0.000532 0.000271 0.000201
 0.004560 0.001791 0.001091 0.001172
 0.000012 0.000035 0.000025 0.000136 0.000080 0.000060
 0.000848 0.000379 0.000234 0.000250 0.008711 0.003129
 0.001422 0.001176 0.001543
Ow                 0.000000 0.000000 0.000243 0.000192
 0.000490 0.000513 0.000529 0.000000 0.000000 0.000533
H1ow               0.000000 0.000000 0.005218 0.003104
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2ow               0.000000 0.000000 0.006166 0.003865
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.192671-0.018173 0.164440      000  0  0  0
     0.13     0.07
max2      1  1     1.000000 0.204256 0.852692 0.258517      000  0  0  0
     0.11     0.07
max3      1  1     1.000000 0.000000 0.923325 0.002490      000  0  0  0
     0.10     0.07
max4      1  1     1.000000 0.470868 0.913697 0.249131      000  0  0  0
     0.10     0.07
max5      1  1     1.000000 0.300584 0.565784 0.144236      000  0  0  0
     0.08     0.06
max6      1  1     1.000000 0.199202 0.813610 0.258392      000  0  0  0
     0.11     0.06
max7      1  1     1.000000 0.146210 0.137673 0.199802      000  0  0  0
     0.12     0.06
max8      1  1     1.000000 0.341210 0.584456 0.296769      000  0  0  0
     0.07     0.05
max9      1  1     1.000000 0.500000 0.021864 0.392370      000  0  0  0
     0.07     0.05
max10     1  1     1.000000 0.308718 0.731415 0.048735      000  0  0  0
     0.07     0.05
max11     1  1     1.000000 0.270156 0.487447 0.241063      000  0  0  0
     0.08     0.05
max12     1  1     1.000000 0.068065 0.445368 0.212299      000  0  0  0
     0.09     0.05
max13     1  1     1.000000 0.348037 0.638242 0.145385      000  0  0  0
     0.06     0.04
max14     1  1     1.000000 0.133415 0.913694 0.441067      000  0  0  0
     0.11     0.04
max15     1  1     1.000000 0.353357 0.226329 0.069620      000  0  0  0
     0.14     0.04
max16     1  1     1.000000 0.341547 0.416420 0.187215      000  0  0  0
     0.08     0.04
max17     1  1     1.000000 0.500000 0.976287 0.042004      000  0  0  0
     0.06     0.04
max18     1  1     1.000000 0.262021 0.830033 0.223635      000  0  0  0
     0.06     0.04
max19     1  1     1.000000 0.085865 0.718086 0.189328      000  0  0  0
     0.08     0.04
max20     1  1     1.000000 0.064178 0.415288 0.366737      000  0  0  0
     0.07     0.04
max21     1  1     1.000000 0.000000 0.956464 0.398031      000  0  0  0
     0.08     0.04
max22     1  1     1.000000 0.417162 0.386693 0.150066      000  0  0  0
     0.05     0.03
max23     1  1     1.000000 0.466106 0.695603 0.283180      000  0  0  0
     0.06     0.03
max24     1  1     1.000000 0.023121 0.124918 0.455686      000  0  0  0
     0.06     0.03
max25     1  1     1.000000 0.450558 0.412733 0.135090      000  0  0  0
     0.06     0.03
max26     1  1     1.000000 0.274570 0.763092 0.118924      000  0  0  0
     0.05     0.03
max27     1  1     1.000000 0.429885 0.517716 0.028365      000  0  0  0
     0.04     0.03
max28     1  1     1.000000 0.073971 0.635224 0.437989      000  0  0  0
     0.07     0.03
max29     1  1     1.000000 0.065212 0.698622 0.472472      000  0  0  0
     0.07     0.03
max30     1  1     1.000000 0.265954 0.879259 0.018104      000  0  0  0
     0.07     0.03
max31     1  1     1.000000 0.342734 0.638465-0.013247      000  0  0  0
     0.05     0.03
max32     1  1     1.000000 0.079157 0.245981 0.438954      000  0  0  0
     0.06     0.03
max33     1  1     1.000000 0.184169 0.833209 0.425569      000  0  0  0
     0.09     0.03
max34     1  1     1.000000 0.251642 0.543861 0.428717      000  0  0  0
     0.05     0.03
max35     1  1     1.000000 0.349355 0.203035 0.424611      000  0  0  0
     0.05     0.03
max36     1  1     1.000000 0.000000 0.360446 0.407836      000  0  0  0
     0.07     0.03
max37     1  1     1.000000 0.045289 0.623507 0.164889      000  0  0  0
     0.06     0.03
max38     1  1     1.000000 0.323445 0.382831 0.390259      000  0  0  0
     0.04     0.03
max39     1  1     1.000000 0.029484 0.429378 0.167925      000  0  0  0
     0.06     0.03
max40     1  1     1.000000 0.129388 0.782376 0.208550      000  0  0  0
     0.05     0.03
max41     1  1     1.000000 0.120683 0.071566 0.312477      000  0  0  0
     0.07     0.03
max42     1  1     1.000000 0.000000 0.877199 0.298954      000  0  0  0
     0.08     0.03
max43     1  1     1.000000 0.032235 0.332593 0.005257      000  0  0  0
     0.07     0.03
max44     1  1     1.000000 0.309121 0.334065 0.216420      000  0  0  0
     0.06     0.03
max45     1  1     1.000000 0.198131 0.297652 0.199624      000  0  0  0
     0.05     0.03
max46     1  1     1.000000 0.034452 0.548374 0.448829      000  0  0  0
     0.04     0.03
max47     1  1     1.000000 0.074357 0.413041 0.049602      000  0  0  0
     0.04     0.02
max48     1  1     1.000000 0.416518 0.567913 0.288245      000  0  0  0
     0.03     0.02
max49     1  1     1.000000 0.459675 0.392113 0.281052      000  0  0  0
     0.04     0.02
max50     1  1     1.000000 0.455073 0.244240 0.218459      000  0  0  0
     0.04     0.02
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.090943 0.276492 0.226987      000  0  0  0
     0.15     0.08
min2      1  1     1.000000 0.388346 0.001900 0.127491      000  0  0  0
     0.09     0.07
min3      1  1     1.000000 0.500000 0.629397 0.337964      000  0  0  0
     0.14     0.07
min4      1  1     1.000000 0.500000 0.482614 0.118485      000  0  0  0
     0.07     0.06
min5      1  1     1.000000 0.000000 0.362258 0.213116      000  0  0  0
     0.15     0.05
------------------------------------------------------------------------
#m50
Version Jana2006
title
cell 22.9297 4.591 7.09 90 90 90
esdcell 0.0004 0.0001 0.0001 0 0 0
spgroup Pmn21 31 3
lattice P
symmetry x y z
symmetry -x+1/2 -y z+1/2
symmetry x+1/2 -y z+1/2
symmetry -x y z
unitsnumb 2
chemform C12 H17 N4 P O6
formtab -62
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom N atradius 0.74 color 176185230
atom P atradius 1.1 color 192156194
atom O atradius 0.74 color 254003000
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 lsttype 1 dmax 1.7 hamax 2.7
  plane C6 N2 H1n2 H2n2
end dist
fourier
  maptype 6 positive 50 negative 5
end fourier
refine
  fsquare 1 skipbad 1 badref 20
  iext 1 itypex 1 idistr 2 radius 0.01
  distfix 0.84 0.02 Ow H1ow;
  keep hydro triang C2 2 1 N1 C1 0.95 H1c2
  keep ADP riding C2 1.2 H1c2
  keep hydro triang C3 2 1 N1 C4 0.95 H1c3
  keep ADP riding C3 1.2 H1c3
  keep hydro triang C4 2 1 C3 C5 0.95 H1c4
  keep ADP riding C4 1.2 H1c4
  keep hydro triang C5 2 1 C4 C1 0.95 H1c5
  keep ADP riding C5 1.2 H1c5
  keep ADP riding Ow 1.5 H1ow H2ow
  keep ADP riding N1 1.2 H1n1
  keep ADP riding N2 1.2 H1n2 H2n2
end refine
;
_cod_data_source_file            eb2010sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -2x;-2yac;2zac'
_cod_original_formula_sum        'C12 H17 N4 O6 P1'
_cod_database_code               2243197
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y,z+1/2
4 -x,y,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1 0.84788(5) 0.8441(2) 0.47478(18) 0.0157(3) Uani d 1
C C2 0.88464(4) 1.0560(2) 0.40131(18) 0.0159(3) Uani d 1
H H1c2 0.916985 1.121048 0.473657 0.0191 Uiso d 1
N N1 0.87528(4) 1.1699(2) 0.23035(17) 0.0168(2) Uani d 1
H H1n1 0.9056(7) 1.320(3) 0.175(2) 0.0202 Uiso d 1
C C3 0.82992(5) 1.0852(2) 0.1232(2) 0.0169(3) Uani d 1
H H1c3 0.824169 1.170176 0.002456 0.0202 Uiso d 1
C C4 0.79162(5) 0.8751(2) 0.1879(2) 0.0178(3) Uani d 1
H H1c4 0.759552 0.814668 0.112553 0.0213 Uiso d 1
C C5 0.80087(4) 0.7536(2) 0.36522(18) 0.0168(3) Uani d 1
H H1c5 0.77504 0.608615 0.411623 0.0201 Uiso d 1
C C6 0.85727(5) 0.7074(3) 0.66613(19) 0.0173(3) Uani d 1
O O1 0.82199(4) 0.52392(19) 0.72395(16) 0.0271(2) Uani d 1
N N2 0.90344(4) 0.7930(2) 0.76358(18) 0.0202(3) Uani d 1
H H1n2 0.9281(7) 0.917(3) 0.724(3) 0.0243 Uiso d 1
H H2n2 0.9105(7) 0.698(4) 0.871(3) 0.0243 Uiso d 1
P P1 0.5 0.3758(3) 0.7085(2) 0.0181(6) Uani d 1
H H1p1 0.5 0.092(5) 0.698(4) 0.034(6) Uiso d 1
O O2 0.5 0.4732(8) 0.9100(6) 0.0287(14) Uani d 1
O O3 0.55414(11) 0.4668(5) 0.5974(3) 0.0350(8) Uani d 1
O Ow 0.5 0.7861(2) 0.22531(19) 0.0219(3) Uani d 1
H H1ow 0.5 0.672(5) 0.132(3) 0.0328 Uiso d 1
H H2ow 0.5 0.658(6) 0.332(4) 0.0328 Uiso d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
C1 0.0143(4) 0.0170(5) 0.0159(5) 0.0034(3) 0.0021(4) -0.0004(4) C
C2 0.0157(4) 0.0167(5) 0.0152(5) 0.0009(4) -0.0018(4) -0.0008(4) C
N1 0.0174(4) 0.0158(4) 0.0172(4) 0.0004(3) -0.0006(4) 0.0018(4) N
C3 0.0183(4) 0.0170(5) 0.0153(5) 0.0020(4) -0.0026(4) 0.0000(4) C
C4 0.0163(4) 0.0189(5) 0.0182(5) 0.0008(3) -0.0032(4) -0.0018(4) C
C5 0.0142(4) 0.0177(5) 0.0184(5) -0.0001(4) 0.0019(3) -0.0001(4) C
C6 0.0176(5) 0.0183(5) 0.0161(5) 0.0013(4) 0.0026(3) 0.0014(4) C
O1 0.0275(4) 0.0331(4) 0.0207(4) -0.0115(3) -0.0015(4) 0.0082(4) O
N2 0.0179(4) 0.0265(5) 0.0162(4) -0.0015(4) -0.0011(3) 0.0072(4) N
P1 0.0192(11) 0.0147(7) 0.0205(12) 0 0 -0.0018(8) P
O2 0.038(3) 0.040(2) 0.008(2) 0 0 -0.0080(19) O
O3 0.0349(14) 0.0382(15) 0.0318(15) -0.0234(11) 0.0241(13) -0.0182(12) O
Ow 0.0283(5) 0.0185(5) 0.0188(5) 0 0 -0.0010(5) O
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'
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'
P 0.2955 0.4335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 C5 . . 118.02(11)
C2 C1 C6 . . 122.79(10)
C5 C1 C6 . . 119.19(10)
C1 C2 H1c2 . . 119.45
C1 C2 N1 . . 121.10(10)
H1c2 C2 N1 . . 119.45
C2 N1 H1n1 . . 119.1(9)
C2 N1 C3 . . 121.51(10)
H1n1 N1 C3 . . 119.3(9)
N1 H1n1 O3 . 2_674 178.1(14)
N1 C3 H1c3 . . 119.82
N1 C3 C4 . . 120.37(12)
H1c3 C3 C4 . . 119.82
C3 C4 H1c4 . . 120.58
C3 C4 C5 . . 118.82(11)
H1c4 C4 C5 . . 120.59
C1 C5 C4 . . 120.18(10)
C1 C5 H1c5 . . 119.91
C4 C5 H1c5 . . 119.91
C1 C6 O1 . . 119.15(11)
C1 C6 N2 . . 117.36(10)
O1 C6 N2 . . 123.49(13)
C6 N2 H1n2 . . 124.0(12)
C6 N2 H2n2 . . 116.4(11)
H1n2 N2 H2n2 . . 119.2(16)
H1p1 P1 O2 . . 110.6(13)
H1p1 P1 O3 . . 104.1(7)
H1p1 P1 O3 . 4_655 104.1(7)
O2 P1 O3 . . 114.21(12)
O2 P1 O3 . 4_655 114.21(12)
O3 P1 O3 . 4_655 108.64(15)
H1n1 O3 P1 2_675 . 120.3(6)
H1ow Ow H2ow . . 104(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.3884(15)
C1 C5 . 1.3920(16)
C1 C6 . 1.5103(18)
C2 H1c2 . 0.95
C2 N1 . 1.3375(17)
N1 H1n1 . 1.053(15)
N1 C3 . 1.3455(16)
H1n1 O3 2_674 1.455(15)
C3 H1c3 . 0.9501
C3 C4 . 1.3827(15)
C4 H1c4 . 0.95
C4 C5 . 1.3917(18)
C5 H1c5 . 0.95
C6 O1 . 1.2379(15)
C6 N2 . 1.3237(16)
N2 H1n2 . 0.849(16)
N2 H2n2 . 0.889(18)
H1n2 H2n2 . 1.50(2)
P1 H1p1 . 1.30(3)
P1 O2 . 1.497(4)
P1 O3 . 1.528(3)
P1 O3 4_655 1.528(3)
Ow H1ow . 0.84(2)
Ow H2ow . 0.96(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H1c2 Ow 2_675 0.95 2.64 3.5777(14) 167.77 y
C3 H1c3 O1 1_564 0.95 2.56 3.4790(17) 163.62 y
C4 H1c4 O1 2_664 0.95 2.56 3.1948(13) 124.74 y
N1 H1n1 O3 2_674 1.053(15) 1.455(15) 2.508(3) 178.1(14) y
N2 H1n2 Ow 2_675 0.849(16) 2.140(16) 2.9513(13) 159.8(18) y
N2 H2n2 O3 2_665 0.889(18) 1.955(18) 2.823(3) 165.2(15) y
Ow H1ow O2 1_554 0.84(2) 1.82(2) 2.657(4) 172(2) y
Ow H2ow O3 . 0.96(3) 2.42(2) 3.263(3) 146.8(9) y
Ow H2ow O3 4_655 0.96(3) 2.42(2) 3.263(3) 146.8(9) y
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
2 0 0 o 301.29 317.67
4 0 0 o 963.75 1127.47
6 0 0 o 6363.62 6160.63
8 0 0 o 417.02 481.67
10 0 0 o 2132.68 2301.51
12 0 0 o 483.18 524.60
14 0 0 o 529.21 484.09
16 0 0 o 1011.39 987.87
18 0 0 o 915.89 967.18
20 0 0 o 736.02 765.79
22 0 0 o 212.98 230.27
24 0 0 o 384.26 382.90
26 0 0 o 37.25 37.27
28 0 0 o 111.07 117.25
0 1 0 o 76.97 54.77
1 1 0 o 1285.83 1268.24
2 1 0 o 2358.26 2434.52
3 1 0 o 783.84 799.67
4 1 0 o 3642.78 3810.84
5 1 0 o 618.37 651.23
6 1 0 o 688.63 765.03
7 1 0 o 513.15 516.67
8 1 0 o 372.74 322.54
9 1 0 o 12.95 10.72
10 1 0 o 12.11 8.23
11 1 0 o 74.16 57.57
12 1 0 o 561.21 547.29
13 1 0 o 335.50 328.93
14 1 0 o 93.35 90.66
15 1 0 o 148.67 136.34
16 1 0 o 538.45 578.70
17 1 0 o 659.45 661.05
18 1 0 o 114.73 114.42
19 1 0 o 368.54 371.86
20 1 0 o 148.28 153.79
21 1 0 o 676.72 642.52
22 1 0 o 664.17 668.40
23 1 0 o 60.06 63.67
24 1 0 o 2.62 2.36
25 1 0 o 7.03 5.20
26 1 0 o 8.62 8.84
27 1 0 o 18.41 18.47
28 1 0 o 88.56 91.10
0 2 0 o 11.05 13.69
1 2 0 o 1850.68 1834.99
2 2 0 o 96.90 92.72
3 2 0 o 146.29 123.84
4 2 0 o 247.09 238.39
5 2 0 o 97.14 116.59
6 2 0 o 73.43 79.26
7 2 0 o 1354.66 1365.86
8 2 0 o 706.61 724.90
9 2 0 o 114.71 118.01
10 2 0 o 212.48 236.84
11 2 0 o 238.74 240.57
12 2 0 o 22.65 23.77
13 2 0 o 39.35 30.67
14 2 0 o 391.53 406.49
15 2 0 o 333.05 362.47
16 2 0 o 168.41 163.65
17 2 0 o 1764.39 1753.27
18 2 0 o 515.43 506.43
19 2 0 o 0.72 0.39
20 2 0 o 270.56 260.45
21 2 0 o 15.93 15.00
22 2 0 o 0.99 1.07
23 2 0 o 295.96 290.34
24 2 0 o 12.97 11.77
25 2 0 o 83.68 75.89
26 2 0 o 2.67 2.53
27 2 0 o 66.92 67.19
0 3 0 o 1558.25 1497.68
1 3 0 o 78.26 88.11
2 3 0 o 63.13 65.51
3 3 0 o 1230.03 1218.72
4 3 0 o 141.11 125.78
5 3 0 o 730.94 687.86
6 3 0 o 13.22 12.71
7 3 0 o 34.80 35.24
8 3 0 o 187.91 197.94
9 3 0 o 54.28 54.22
10 3 0 o 14.93 15.39
11 3 0 o 40.81 38.21
12 3 0 o 25.70 29.30
13 3 0 o 329.44 337.78
14 3 0 o 74.51 80.87
15 3 0 o 379.42 397.18
16 3 0 o 18.02 16.08
17 3 0 o 211.65 203.43
18 3 0 o 3.48 2.78
19 3 0 o 94.18 92.14
20 3 0 o 3.60 3.22
21 3 0 o 51.09 50.53
22 3 0 o 3.15 3.16
23 3 0 o 86.98 81.48
24 3 0 o 12.13 11.51
0 4 0 o 8.35 10.20
1 4 0 o 104.62 99.77
2 4 0 o 14.19 14.27
3 4 0 o 57.85 55.71
4 4 0 o 42.97 41.19
5 4 0 < 0.11 0.03
6 4 0 o 58.74 57.56
7 4 0 o 85.49 91.26
8 4 0 o 206.81 194.07
9 4 0 o 59.01 58.34
10 4 0 o 13.34 13.96
11 4 0 o 131.40 144.51
12 4 0 o 45.92 52.67
13 4 0 o 5.69 3.80
14 4 0 o 233.77 235.54
15 4 0 o 157.37 156.13
16 4 0 o 3.03 2.85
17 4 0 o 35.31 38.31
18 4 0 o 99.58 95.00
19 4 0 o 70.36 67.86
20 4 0 o 1.23 1.95
0 5 0 < 0.47 0.23
1 5 0 o 20.43 18.74
2 5 0 o 205.73 197.22
3 5 0 o 23.79 23.28
4 5 0 o 44.43 47.79
5 5 0 o 27.86 27.03
6 5 0 o 12.48 11.81
7 5 0 o 142.19 138.71
8 5 0 o 174.65 185.56
9 5 0 o 53.76 53.68
10 5 0 o 153.15 162.89
11 5 0 o 15.18 13.44
12 5 0 o 40.01 40.96
13 5 0 o 127.43 124.64
14 5 0 o 40.06 35.06
1 0 1 o 1314.79 1330.89
1 0 -1 o 1294.62 1271.82
3 0 1 o 1093.48 1087.42
3 0 -1 o 1175.36 1194.46
5 0 1 o 1135.38 1212.14
5 0 -1 o 1159.28 1193.53
7 0 1 o 1364.04 1353.26
7 0 -1 o 1281.23 1246.92
9 0 1 o 1775.83 1745.38
9 0 -1 o 1711.55 1656.01
11 0 1 o 482.71 503.32
11 0 -1 o 490.47 506.35
13 0 1 o 118.43 104.14
13 0 -1 o 103.87 91.07
15 0 1 o 1470.85 1306.41
15 0 -1 o 1395.17 1259.18
17 0 1 o 558.11 521.43
17 0 -1 o 557.16 540.19
19 0 1 o 450.62 456.80
19 0 -1 o 428.64 445.67
21 0 1 o 141.65 135.32
21 0 -1 o 139.28 133.82
23 0 1 o 219.96 216.38
23 0 -1 o 244.35 244.12
25 0 1 o 845.00 841.61
25 0 -1 o 833.09 815.59
27 0 1 o 133.47 131.25
27 0 -1 o 111.00 109.33
0 1 1 o 627.63 677.20
0 1 -1 o 578.55 631.21
1 1 1 o 418.41 439.41
1 1 -1 o 456.87 481.59
2 1 1 o 775.37 797.16
2 1 -1 o 828.59 855.39
3 1 1 o 8359.69 8018.13
3 1 -1 o 8332.07 7992.08
4 1 1 o 9382.59 9405.71
4 1 -1 o 9365.06 9401.34
5 1 1 o 1089.95 1125.55
5 1 -1 o 1030.96 1060.30
6 1 1 o 2080.26 2128.34
6 1 -1 o 1986.28 2043.83
7 1 1 o 79.60 77.35
7 1 -1 o 61.24 60.19
8 1 1 o 79.98 74.23
8 1 -1 o 93.95 90.49
9 1 1 o 342.29 326.14
9 1 -1 o 309.07 305.47
10 1 1 o 788.44 745.65
10 1 -1 o 797.79 761.69
11 1 1 o 417.67 396.19
11 1 -1 o 382.34 360.46
12 1 1 o 105.76 105.82
12 1 -1 o 98.81 101.16
13 1 1 o 741.85 720.48
13 1 -1 o 695.59 695.10
14 1 1 o 837.29 856.75
14 1 -1 o 806.75 835.73
15 1 1 o 265.20 263.94
15 1 -1 o 261.58 263.05
16 1 1 o 316.12 318.66
16 1 -1 o 329.46 325.36
17 1 1 o 12.57 11.33
17 1 -1 o 13.66 13.74
18 1 1 o 234.87 242.62
18 1 -1 o 243.16 252.21
19 1 1 o 331.86 341.57
19 1 -1 o 334.89 348.07
20 1 1 o 370.73 368.94
20 1 -1 o 352.30 353.36
21 1 1 o 462.59 459.77
21 1 -1 o 458.19 456.78
22 1 1 o 10.96 10.45
22 1 -1 o 16.65 15.79
23 1 1 o 70.07 70.43
23 1 -1 o 58.60 58.17
24 1 1 o 150.34 148.49
24 1 -1 o 151.17 150.95
25 1 1 o 43.68 42.83
25 1 -1 o 46.75 46.24
26 1 1 o 160.23 167.88
26 1 -1 o 154.83 159.57
27 1 1 o 61.89 63.98
27 1 -1 o 69.15 69.68
28 1 1 o 48.97 50.83
28 1 -1 o 50.48 52.89
0 2 1 o 940.48 960.02
0 2 -1 o 927.75 964.44
1 2 1 o 818.55 788.09
1 2 -1 o 810.75 786.87
2 2 1 o 1148.37 1146.47
2 2 -1 o 1131.97 1126.71
3 2 1 o 1003.33 971.04
3 2 -1 o 986.52 965.27
4 2 1 o 116.82 89.66
4 2 -1 o 110.14 80.05
5 2 1 o 404.23 397.24
5 2 -1 o 403.06 395.14
6 2 1 o 295.15 280.74
6 2 -1 o 346.98 324.62
7 2 1 o 217.23 227.51
7 2 -1 o 228.13 229.72
8 2 1 o 755.79 724.89
8 2 -1 o 737.76 683.19
9 2 1 o 743.02 721.91
9 2 -1 o 746.85 719.11
10 2 1 o 365.73 363.42
10 2 -1 o 323.04 317.40
11 2 1 o 160.74 173.78
11 2 -1 o 161.57 174.05
12 2 1 o 357.30 363.99
12 2 -1 o 382.42 388.56
13 2 1 o 276.72 288.45
13 2 -1 o 275.32 290.15
14 2 1 o 10.88 9.73
14 2 -1 o 20.47 18.72
15 2 1 o 14.68 15.72
15 2 -1 o 16.67 16.29
16 2 1 o 367.30 376.63
16 2 -1 o 353.81 363.63
17 2 1 o 88.15 83.39
17 2 -1 o 89.94 84.03
18 2 1 o 440.04 436.07
18 2 -1 o 445.23 436.56
19 2 1 o 224.72 225.41
19 2 -1 o 225.48 226.02
20 2 1 o 8.25 6.78
20 2 -1 o 15.33 13.16
21 2 1 o 161.97 152.10
21 2 -1 o 162.40 153.42
22 2 1 o 83.37 80.12
22 2 -1 o 77.35 77.30
23 2 1 o 14.40 14.30
23 2 -1 o 13.85 14.66
24 2 1 o 124.77 118.77
24 2 -1 o 116.04 113.06
25 2 1 o 19.11 18.21
25 2 -1 o 18.56 17.81
26 2 1 o 51.67 51.73
26 2 -1 o 50.29 50.67
0 3 1 o 194.43 187.64
0 3 -1 o 218.55 205.40
1 3 1 o 32.60 36.15
1 3 -1 o 30.05 33.79
2 3 1 o 284.11 280.64
2 3 -1 o 280.36 276.16
3 3 1 o 152.52 149.25
3 3 -1 o 148.91 146.56
4 3 1 o 34.25 32.81
4 3 -1 o 27.96 26.72
5 3 1 o 221.39 215.56
5 3 -1 o 237.07 226.94
6 3 1 o 101.31 108.23
6 3 -1 o 93.25 98.81
7 3 1 o 163.80 172.03
7 3 -1 o 190.34 193.00
8 3 1 o 190.11 181.87
8 3 -1 o 182.12 176.39
9 3 1 o 24.95 25.44
9 3 -1 o 23.53 25.17
10 3 1 o 36.88 37.75
10 3 -1 o 46.04 47.33
11 3 1 o 1206.95 1226.34
11 3 -1 o 1190.53 1230.27
12 3 1 o 178.28 183.87
12 3 -1 o 154.91 161.50
13 3 1 o 263.72 277.86
13 3 -1 o 272.87 298.74
14 3 1 o 359.29 358.63
14 3 -1 o 351.58 359.89
15 3 1 o 57.73 59.83
15 3 -1 o 65.58 66.08
16 3 1 o 55.43 53.41
16 3 -1 o 70.74 65.72
17 3 1 o 180.65 169.61
17 3 -1 o 172.60 161.03
18 3 1 o 10.60 11.55
18 3 -1 o 7.74 8.24
19 3 1 o 41.17 40.03
19 3 -1 o 44.27 42.46
20 3 1 o 198.11 193.97
20 3 -1 o 206.86 199.16
21 3 1 o 100.71 94.54
21 3 -1 o 103.51 96.72
22 3 1 o 97.60 95.41
22 3 -1 o 87.04 86.22
23 3 1 o 39.26 37.32
23 3 -1 o 34.56 32.95
24 3 1 o 5.83 4.65
24 3 -1 o 3.38 2.24
0 4 1 o 25.41 26.83
0 4 -1 o 25.24 26.41
1 4 1 o 443.99 438.19
1 4 -1 o 436.89 436.52
2 4 1 o 15.00 15.36
2 4 -1 o 14.24 15.16
3 4 1 o 9.77 10.26
3 4 -1 o 5.05 5.40
4 4 1 o 44.26 43.01
4 4 -1 o 46.22 44.00
5 4 1 o 283.76 281.06
5 4 -1 o 290.20 299.59
6 4 1 o 56.14 53.26
6 4 -1 o 56.89 53.55
7 4 1 o 236.45 237.81
7 4 -1 o 239.48 230.34
8 4 1 o 64.14 67.40
8 4 -1 o 66.23 66.88
9 4 1 o 210.58 210.78
9 4 -1 o 228.58 223.91
10 4 1 o 72.74 75.96
10 4 -1 o 74.51 75.72
11 4 1 o 258.41 273.89
11 4 -1 o 272.02 289.28
12 4 1 o 25.75 28.60
12 4 -1 o 25.47 28.94
13 4 1 o 195.26 185.25
13 4 -1 o 189.54 175.08
14 4 1 o 73.80 73.88
14 4 -1 o 71.88 73.93
15 4 1 o 104.62 103.53
15 4 -1 o 116.85 116.73
16 4 1 o 1.98 1.27
16 4 -1 o 1.93 1.28
17 4 1 o 111.66 112.61
17 4 -1 o 115.36 116.05
18 4 1 o 29.39 27.99
18 4 -1 o 28.50 27.63
19 4 1 o 66.47 68.52
19 4 -1 o 66.15 67.32
20 4 1 o 22.34 21.61
20 4 -1 o 21.18 21.41
0 5 1 o 59.82 58.94
0 5 -1 o 55.11 54.17
1 5 1 o 14.41 14.42
1 5 -1 o 14.87 15.34
2 5 1 o 7.27 7.26
2 5 -1 o 4.29 4.13
3 5 1 o 6.80 6.30
3 5 -1 o 10.19 9.87
4 5 1 o 106.60 100.90
4 5 -1 o 120.70 113.48
5 5 1 o 15.91 14.74
5 5 -1 o 11.37 9.80
6 5 1 o 66.77 64.64
6 5 -1 o 73.61 66.85
7 5 1 o 138.21 140.51
7 5 -1 o 143.02 141.84
8 5 1 o 22.67 25.90
8 5 -1 o 17.83 19.73
9 5 1 o 24.67 24.14
9 5 -1 o 31.03 30.85
10 5 1 o 96.67 103.15
10 5 -1 o 90.83 113.06
11 5 1 o 6.51 8.17
11 5 -1 o 9.31 11.12
12 5 1 o 77.92 78.60
12 5 -1 o 66.69 77.72
13 5 1 o 24.30 26.21
13 5 -1 o 24.23 28.13
14 5 1 o 2.96 2.36
0 0 2 o 9453.66 9206.17
0 0 -2 o 9281.17 9189.98
2 0 2 o 117.34 134.12
2 0 -2 o 117.94 135.35
4 0 2 o 30.29 26.68
4 0 -2 o 44.04 41.12
6 0 2 o 894.70 926.59
6 0 -2 o 911.84 958.11
8 0 2 o 879.23 870.17
8 0 -2 o 796.20 796.06
10 0 2 o 3962.71 3870.43
10 0 -2 o 3823.03 3721.23
12 0 2 o 277.68 310.84
12 0 -2 o 287.11 319.68
14 0 2 o 127.43 138.22
14 0 -2 o 148.93 149.04
16 0 2 o 582.94 542.97
16 0 -2 o 538.12 529.42
18 0 2 o 209.65 209.59
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20 0 2 o 19.46 18.84
20 0 -2 o 12.58 12.48
22 0 2 o 549.99 567.57
22 0 -2 o 551.62 575.70
24 0 2 o 273.14 262.17
24 0 -2 o 262.65 260.11
26 0 2 o 196.44 213.52
26 0 -2 o 181.28 194.22
28 0 -2 o 186.47 193.63
0 1 2 o 525.30 536.33
0 1 -2 o 544.66 554.98
1 1 2 o 87.26 89.08
1 1 -2 o 84.53 82.99
2 1 2 o 605.95 616.25
2 1 -2 o 653.49 664.64
3 1 2 o 138.42 136.89
3 1 -2 o 158.18 157.40
4 1 2 o 372.30 354.01
4 1 -2 o 348.99 329.68
5 1 2 o 99.13 84.27
5 1 -2 o 82.79 66.98
6 1 2 o 1387.53 1379.81
6 1 -2 o 1358.47 1318.18
7 1 2 o 632.96 608.63
7 1 -2 o 675.95 644.10
8 1 2 o 35.80 34.18
8 1 -2 o 33.12 30.80
9 1 2 o 93.88 87.26
9 1 -2 o 92.42 84.90
10 1 2 o 150.72 158.43
10 1 -2 o 135.65 135.86
11 1 2 o 742.17 683.04
11 1 -2 o 715.54 638.13
12 1 2 o 818.59 781.49
12 1 -2 o 781.23 740.23
13 1 2 o 75.35 69.56
13 1 -2 o 89.92 82.05
14 1 2 o 33.38 36.76
14 1 -2 o 29.97 33.18
15 1 2 o 64.70 66.54
15 1 -2 o 75.78 80.45
16 1 2 o 134.77 138.25
16 1 -2 o 145.07 147.82
17 1 2 o 34.68 37.23
17 1 -2 o 43.61 47.01
18 1 2 o 62.40 63.01
18 1 -2 o 65.73 66.14
19 1 2 o 76.83 73.51
19 1 -2 o 74.99 71.31
20 1 2 o 37.51 37.90
20 1 -2 o 44.11 45.77
21 1 2 o 145.18 143.18
21 1 -2 o 140.97 138.97
22 1 2 o 46.68 45.69
22 1 -2 o 43.59 43.12
23 1 2 o 40.08 39.70
23 1 -2 o 38.85 38.84
24 1 2 o 56.55 57.64
24 1 -2 o 50.52 49.72
25 1 2 o 51.76 52.25
25 1 -2 o 49.12 49.37
26 1 2 o 98.72 99.21
26 1 -2 o 103.79 103.48
27 1 2 o 54.52 54.89
27 1 -2 o 67.32 64.76
0 2 2 o 627.88 640.68
0 2 -2 o 620.54 643.35
1 2 2 o 734.66 670.15
1 2 -2 o 733.48 683.13
2 2 2 o 828.38 837.03
2 2 -2 o 829.31 840.45
3 2 2 o 7.83 8.20
3 2 -2 o 2.87 3.96
4 2 2 o 45.75 42.30
4 2 -2 o 43.87 41.74
5 2 2 o 242.24 255.15
5 2 -2 o 237.95 253.03
6 2 2 o 193.73 199.33
6 2 -2 o 194.95 200.79
7 2 2 o 2041.94 2006.36
7 2 -2 o 2078.00 1999.99
8 2 2 o 2410.79 2324.21
8 2 -2 o 2459.79 2328.68
9 2 2 o 307.25 315.57
9 2 -2 o 265.77 269.23
10 2 2 o 166.12 169.58
10 2 -2 o 168.70 166.94
11 2 2 o 45.45 40.95
11 2 -2 o 55.33 52.42
12 2 2 o 70.91 70.85
12 2 -2 o 72.17 71.87
13 2 2 o 383.95 384.06
13 2 -2 o 400.43 397.36
14 2 2 o 167.76 159.54
14 2 -2 o 166.46 160.18
15 2 2 o 275.49 280.50
15 2 -2 o 259.31 268.35
16 2 2 o 8.14 6.61
16 2 -2 o 8.52 6.63
17 2 2 o 330.03 332.28
17 2 -2 o 334.85 335.35
18 2 2 o 4.80 4.89
18 2 -2 o 5.03 5.06
19 2 2 o 17.86 17.65
19 2 -2 o 20.63 20.04
20 2 2 o 126.82 122.07
20 2 -2 o 125.16 120.59
21 2 2 o 188.66 173.79
21 2 -2 o 192.44 177.29
22 2 2 o 24.32 24.88
22 2 -2 o 25.31 24.93
23 2 2 o 72.50 71.70
23 2 -2 o 74.84 75.49
24 2 2 o 21.30 17.47
24 2 -2 o 19.99 16.61
25 2 2 o 113.48 109.08
25 2 -2 o 103.71 96.40
26 2 2 o 37.12 36.16
26 2 -2 o 38.87 37.00
0 3 2 o 62.25 65.67
0 3 -2 o 63.32 65.85
1 3 2 o 241.81 260.39
1 3 -2 o 255.63 271.75
2 3 2 o 208.73 213.47
2 3 -2 o 207.06 212.89
3 3 2 o 125.41 121.71
3 3 -2 o 125.23 122.47
4 3 2 o 222.18 227.74
4 3 -2 o 208.17 218.50
5 3 2 o 461.39 437.66
5 3 -2 o 445.82 424.78
6 3 2 o 260.66 250.23
6 3 -2 o 270.85 257.08
7 3 2 o 284.35 267.36
7 3 -2 o 256.85 237.03
8 3 2 o 165.08 178.73
8 3 -2 o 180.25 193.62
9 3 2 o 302.35 311.69
9 3 -2 o 316.89 327.45
10 3 2 o 147.66 150.97
10 3 -2 o 165.50 168.78
11 3 2 o 134.07 135.70
11 3 -2 o 131.52 133.44
12 3 2 o 306.83 307.89
12 3 -2 o 315.71 316.92
13 3 2 o 121.32 113.62
13 3 -2 o 105.35 96.27
14 3 2 o 378.24 400.08
14 3 -2 o 396.73 404.74
15 3 2 o 350.61 364.29
15 3 -2 o 371.45 378.28
16 3 2 o 6.59 6.55
16 3 -2 o 7.59 6.92
17 3 2 o 212.32 205.02
17 3 -2 o 205.67 198.32
18 3 2 o 21.99 17.22
18 3 -2 o 14.60 11.36
19 3 2 o 111.57 107.68
19 3 -2 o 120.48 115.37
20 3 2 o 321.17 310.97
20 3 -2 o 323.83 311.07
21 3 2 o 2.08 1.90
21 3 -2 o 5.13 4.53
22 3 2 o 38.15 38.62
22 3 -2 o 44.58 44.08
23 3 2 o 107.35 105.45
23 3 -2 o 90.80 92.26
0 4 2 o 159.92 162.42
0 4 -2 o 172.45 183.66
1 4 2 o 76.23 77.08
1 4 -2 o 75.49 78.07
2 4 2 o 131.73 138.15
2 4 -2 o 114.55 120.58
3 4 2 o 16.38 15.85
3 4 -2 o 14.93 15.22
4 4 2 o 319.66 322.52
4 4 -2 o 323.89 323.56
5 4 2 o 37.17 35.87
5 4 -2 o 37.11 35.68
6 4 2 o 55.20 53.47
6 4 -2 o 68.38 65.47
7 4 2 o 325.83 337.79
7 4 -2 o 336.46 338.05
8 4 2 o 110.16 109.77
8 4 -2 o 102.90 100.37
9 4 2 o 218.40 213.38
9 4 -2 o 222.42 214.99
10 4 2 o 415.21 431.76
10 4 -2 o 446.48 453.71
11 4 2 o 124.23 127.77
11 4 -2 o 121.80 129.04
12 4 2 o 19.33 17.81
12 4 -2 o 26.12 26.23
13 4 2 o 26.70 23.59
13 4 -2 o 26.23 23.22
14 4 2 o 153.51 148.34
14 4 -2 o 160.04 151.04
15 4 2 o 108.74 114.80
15 4 -2 o 112.41 116.20
16 4 2 o 153.70 161.40
16 4 -2 o 158.97 162.61
17 4 2 o 26.26 26.92
17 4 -2 o 26.45 26.51
18 4 2 o 81.71 82.35
18 4 -2 o 81.73 81.42
19 4 2 o 5.80 5.78
19 4 -2 o 5.73 5.87
0 5 2 o 128.02 117.75
0 5 -2 o 108.41 101.46
1 5 2 o 1.57 1.19
1 5 -2 o 0.64 0.44
2 5 2 o 329.73 305.36
2 5 -2 o 317.61 308.18
3 5 2 o 294.10 272.57
3 5 -2 o 296.46 263.63
4 5 2 o 82.52 76.42
4 5 -2 o 89.32 82.71
5 5 2 o 375.94 356.87
5 5 -2 o 414.85 370.19
6 5 2 o 8.70 8.72
6 5 -2 o 5.44 5.11
7 5 2 o 5.09 6.25
7 5 -2 o 4.67 4.75
8 5 2 o 211.51 202.95
8 5 -2 o 202.86 205.00
9 5 2 o 64.29 65.87
10 5 2 o 138.57 151.97
11 5 2 o 117.70 125.15
12 5 2 o 34.00 34.16
13 5 2 o 58.15 60.03
1 0 3 o 3178.42 3040.37
1 0 -3 o 3185.24 3179.04
3 0 3 o 465.80 514.70
3 0 -3 o 438.67 489.54
5 0 3 o 69.92 76.20
5 0 -3 o 81.96 91.08
7 0 3 o 234.99 236.57
7 0 -3 o 208.61 207.33
9 0 3 o 616.36 623.09
9 0 -3 o 564.82 596.64
11 0 3 o 435.86 448.94
11 0 -3 o 490.80 493.20
13 0 3 o 294.95 320.50
13 0 -3 o 332.43 343.45
15 0 3 o 412.13 385.90
15 0 -3 o 365.57 351.47
17 0 3 o 89.45 87.21
17 0 -3 o 110.21 109.35
19 0 3 o 307.12 326.20
19 0 -3 o 338.01 364.43
21 0 3 o 31.60 34.90
21 0 -3 o 34.18 37.28
23 0 3 o 85.27 94.78
23 0 -3 o 87.33 97.02
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25 0 -3 o 108.45 110.04
27 0 3 o 11.64 12.90
27 0 -3 o 5.61 7.17
0 1 3 o 335.54 334.32
0 1 -3 o 375.14 370.33
1 1 3 o 69.39 66.32
1 1 -3 o 81.15 77.02
2 1 3 o 517.36 494.28
2 1 -3 o 521.26 497.60
3 1 3 o 1396.98 1332.86
3 1 -3 o 1453.31 1389.71
4 1 3 o 1423.61 1410.20
4 1 -3 o 1431.42 1398.38
5 1 3 o 346.02 331.12
5 1 -3 o 360.90 341.43
6 1 3 o 538.13 548.05
6 1 -3 o 520.37 520.77
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7 1 -3 o 224.62 211.65
8 1 3 o 145.48 149.81
8 1 -3 o 152.40 151.06
9 1 3 o 530.09 555.51
9 1 -3 o 534.90 549.72
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10 1 -3 o 140.60 137.51
11 1 3 o 115.08 119.24
11 1 -3 o 109.05 110.90
12 1 3 o 429.44 415.51
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13 1 -3 o 99.32 105.51
14 1 3 o 208.73 191.93
14 1 -3 o 202.18 189.57
15 1 3 o 107.94 114.12
15 1 -3 o 125.02 132.90
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17 1 3 o 113.56 110.84
17 1 -3 o 124.87 123.72
18 1 3 o 413.49 428.81
18 1 -3 o 411.62 431.76
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19 1 -3 o 55.45 63.57
20 1 3 o 86.34 86.85
20 1 -3 o 95.77 96.80
21 1 3 o 30.43 33.89
21 1 -3 o 37.61 42.01
22 1 3 o 16.46 16.30
22 1 -3 o 14.68 13.76
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24 1 -3 o 101.49 102.55
25 1 3 o 84.23 86.73
25 1 -3 o 81.65 83.62
26 1 3 o 67.41 69.10
26 1 -3 o 66.83 68.28
0 2 3 o 17.45 17.91
0 2 -3 o 8.87 9.02
1 2 3 o 323.75 323.30
1 2 -3 o 321.12 323.46
2 2 3 o 542.57 523.78
2 2 -3 o 558.32 540.10
3 2 3 o 58.38 47.69
3 2 -3 o 55.24 46.29
4 2 3 o 150.48 135.18
4 2 -3 o 178.20 163.80
5 2 3 o 107.03 104.25
5 2 -3 o 102.36 102.02
6 2 3 o 8.44 9.38
6 2 -3 o 11.99 14.23
7 2 3 o 51.57 42.37
7 2 -3 o 51.00 42.27
8 2 3 o 514.17 484.18
8 2 -3 o 476.76 452.89
9 2 3 o 192.94 191.85
9 2 -3 o 189.22 190.43
10 2 3 o 58.74 57.82
10 2 -3 o 66.13 60.83
11 2 3 o 78.10 71.83
11 2 -3 o 78.77 72.10
12 2 3 o 165.35 169.18
12 2 -3 o 183.37 183.44
13 2 3 o 85.68 91.45
13 2 -3 o 85.58 90.90
14 2 3 o 97.56 97.70
14 2 -3 o 76.94 78.42
15 2 3 o 143.65 138.09
15 2 -3 o 143.09 137.44
16 2 3 o 296.14 291.91
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18 2 3 o 149.38 150.00
18 2 -3 o 175.81 174.77
19 2 3 o 10.14 9.31
19 2 -3 o 9.69 9.17
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20 2 -3 o 87.79 88.21
21 2 3 o 101.45 99.93
21 2 -3 o 100.76 100.17
22 2 3 o 152.85 143.10
22 2 -3 o 158.57 144.63
23 2 3 o 57.40 61.84
23 2 -3 o 57.93 61.30
24 2 3 o 91.34 90.11
24 2 -3 o 99.82 97.96
25 2 3 o 0.86 0.78
25 2 -3 o 0.49 0.76
0 3 3 o 471.18 475.96
0 3 -3 o 482.35 476.92
1 3 3 o 436.51 459.77
1 3 -3 o 414.58 430.81
2 3 3 o 10.74 11.67
2 3 -3 o 17.74 17.94
3 3 3 o 562.08 557.41
3 3 -3 o 575.14 567.75
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4 3 -3 o 88.40 93.82
5 3 3 o 534.71 529.97
5 3 -3 o 524.51 523.38
6 3 3 o 14.99 15.27
6 3 -3 o 19.28 19.17
7 3 3 o 33.89 34.69
7 3 -3 o 27.76 29.53
8 3 3 o 77.54 78.08
8 3 -3 o 75.69 74.82
9 3 3 o 31.82 36.01
9 3 -3 o 42.98 46.40
10 3 3 o 231.91 226.99
10 3 -3 o 232.59 219.65
11 3 3 o 691.07 701.36
11 3 -3 o 705.05 703.13
12 3 3 o 85.55 87.08
12 3 -3 o 76.97 77.66
13 3 3 o 234.08 243.05
13 3 -3 o 228.27 226.30
14 3 3 o 237.43 251.36
14 3 -3 o 269.82 273.26
15 3 3 o 2.48 2.01
15 3 -3 o 6.13 4.95
16 3 3 o 38.36 33.70
16 3 -3 o 47.51 41.53
17 3 3 o 264.43 256.12
17 3 -3 o 283.49 270.82
18 3 3 o 24.13 22.16
18 3 -3 o 17.93 15.96
19 3 3 o 164.86 165.27
19 3 -3 o 151.32 150.83
20 3 3 o 175.62 181.59
20 3 -3 o 188.59 192.08
21 3 3 o 323.16 326.09
21 3 -3 o 320.83 311.62
22 3 3 o 12.58 11.42
22 3 -3 o 12.23 11.54
0 4 3 o 782.89 762.11
0 4 -3 o 751.64 761.55
1 4 3 o 728.58 736.90
1 4 -3 o 692.28 738.71
2 4 3 o 1.22 1.63
2 4 -3 o 1.30 1.37
3 4 3 o 123.32 119.10
3 4 -3 o 101.18 94.32
4 4 3 o 262.48 268.10
4 4 -3 o 269.29 265.57
5 4 3 o 497.15 506.91
5 4 -3 o 523.00 517.76
6 4 3 o 46.80 43.01
6 4 -3 o 46.04 43.03
7 4 3 o 81.80 85.96
7 4 -3 o 89.13 90.34
8 4 3 o 4.41 4.37
8 4 -3 o 4.20 4.33
9 4 3 o 220.80 231.42
9 4 -3 o 216.07 221.07
10 4 3 o 67.84 70.37
10 4 -3 o 75.49 70.76
11 4 3 o 156.03 160.59
11 4 -3 o 149.42 154.60
12 4 3 o 49.07 50.00
12 4 -3 o 45.03 49.90
13 4 3 o 36.30 36.73
13 4 -3 o 46.29 46.83
14 4 3 o 88.76 90.76
14 4 -3 o 89.89 90.46
15 4 3 o 252.24 269.63
15 4 -3 o 248.54 272.18
16 4 3 o 43.50 46.45
16 4 -3 o 43.33 47.35
17 4 3 o 92.17 90.53
17 4 -3 o 77.86 77.24
18 4 3 o 39.28 42.09
18 4 -3 o 39.19 42.36
0 5 3 o 149.57 143.28
0 5 -3 o 153.13 155.81
1 5 3 o 92.60 88.93
1 5 -3 o 91.83 90.17
2 5 3 o 38.43 38.71
2 5 -3 o 29.98 30.14
3 5 3 o 3.88 4.31
3 5 -3 o 6.53 6.96
4 5 3 o 224.81 203.95
4 5 -3 o 211.75 194.89
5 5 3 o 48.98 44.89
5 5 -3 o 37.75 36.08
6 5 3 o 139.09 125.29
6 5 -3 o 141.71 133.81
7 5 3 o 156.57 153.05
7 5 -3 o 147.96 153.89
8 5 3 o 58.79 58.25
8 5 -3 o 65.90 64.22
9 5 3 o 8.27 7.81
9 5 -3 o 12.25 11.87
10 5 -3 o 66.44 71.80
0 0 4 o 3571.60 3269.97
0 0 -4 o 3590.93 3341.84
2 0 4 o 81.71 83.53
2 0 -4 o 68.37 65.83
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4 0 -4 o 110.36 107.11
6 0 4 o 1665.33 1634.49
6 0 -4 o 1711.79 1669.11
8 0 4 o 1371.80 1384.52
8 0 -4 o 1389.49 1380.72
10 0 4 o 698.79 703.70
10 0 -4 o 708.16 704.98
12 0 4 o 495.19 501.82
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14 0 4 o 612.64 614.07
14 0 -4 o 631.57 637.45
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18 0 -4 o 144.33 148.92
20 0 4 o 53.02 50.21
20 0 -4 o 55.82 55.29
22 0 4 o 281.19 283.90
22 0 -4 o 253.81 261.14
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24 0 -4 o 136.82 141.54
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0 1 -4 o 1.60 2.55
1 1 4 o 45.28 40.83
1 1 -4 o 50.13 44.86
2 1 4 o 348.44 351.51
2 1 -4 o 382.24 385.36
3 1 4 o 9.65 8.42
3 1 -4 o 4.52 4.43
4 1 4 o 175.39 164.14
4 1 -4 o 190.91 179.10
5 1 4 o 417.43 425.00
5 1 -4 o 457.55 455.63
6 1 4 o 720.67 747.55
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7 1 -4 o 142.53 146.99
8 1 4 o 87.88 91.85
8 1 -4 o 108.09 106.66
9 1 4 o 8.83 10.46
9 1 -4 o 12.91 15.18
10 1 4 o 291.55 295.22
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11 1 4 o 224.65 228.02
11 1 -4 o 202.88 203.07
12 1 4 o 782.18 795.78
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13 1 4 o 321.00 334.71
13 1 -4 o 315.92 333.63
14 1 4 o 266.89 269.40
14 1 -4 o 294.17 296.93
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15 1 -4 o 469.94 497.17
16 1 4 o 93.05 92.98
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17 1 4 o 17.10 18.70
17 1 -4 o 14.03 15.67
18 1 4 o 70.73 66.49
18 1 -4 o 63.03 59.42
19 1 4 o 144.12 151.23
19 1 -4 o 138.40 146.69
20 1 4 o 90.91 83.04
20 1 -4 o 103.59 96.08
21 1 4 o 57.65 56.84
21 1 -4 o 60.35 59.91
22 1 4 o 180.43 183.17
22 1 -4 o 190.27 194.28
23 1 4 o 21.05 20.21
23 1 -4 o 18.68 17.87
24 1 4 o 40.14 41.23
24 1 -4 o 33.22 34.10
25 1 4 o 14.12 13.96
25 1 -4 o 19.76 19.87
0 2 4 o 312.18 289.17
0 2 -4 o 321.25 289.96
1 2 4 o 360.08 342.11
1 2 -4 o 401.07 374.65
2 2 4 o 592.40 599.74
2 2 -4 o 599.33 599.52
3 2 4 o 421.31 432.31
3 2 -4 o 398.77 417.02
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4 2 -4 o 35.40 34.10
5 2 4 o 148.68 149.60
5 2 -4 o 122.43 126.11
6 2 4 o 55.89 56.87
6 2 -4 o 52.88 55.75
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8 2 4 o 297.21 298.68
8 2 -4 o 292.79 299.37
9 2 4 o 579.95 586.61
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10 2 4 o 263.70 268.09
10 2 -4 o 262.03 266.39
11 2 4 o 213.26 204.14
11 2 -4 o 220.93 208.45
12 2 4 o 62.14 67.30
12 2 -4 o 64.97 68.01
13 2 4 o 46.99 42.48
13 2 -4 o 62.33 55.51
14 2 4 o 65.78 70.99
14 2 -4 o 70.55 73.47
15 2 4 o 279.09 288.36
15 2 -4 o 262.75 271.29
16 2 4 o 10.64 9.31
16 2 -4 o 10.19 8.92
17 2 4 o 389.39 387.94
17 2 -4 o 395.44 394.82
18 2 4 o 236.74 236.80
18 2 -4 o 236.66 235.21
19 2 4 o 22.81 22.60
19 2 -4 o 35.61 33.97
20 2 4 o 28.37 28.50
20 2 -4 o 30.09 29.71
21 2 4 o 145.85 139.82
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