#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1520275
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Davies, David B.'
'Kilic, Adem'
_publ_section_title
;
 C17.50H36.50Cl0.50N10O8P6
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              417
_journal_year                    2008
_chemical_formula_sum            'C17.5 H36.5 Cl0.5 N10 O8 P6'
_chemical_formula_weight         718.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.945(2)
_cell_angle_beta                 108.6670(10)
_cell_angle_gamma                103.670(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6107(3)
_cell_length_b                   13.1064(3)
_cell_length_c                   13.7556(4)
_cell_measurement_reflns_used    58258
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1564.51(8)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-Nonius APEX2 Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32713
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.509
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0935P)²+11.4711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                5654
_reflns_number_total             7129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-417.cif
_cod_data_source_block           2007src1142
_cod_depositor_comments
;
Citation :
Coles, Simon J. and Hursthouse, Michael B. and Davies, David B. and 
Kilic, Adem (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/417)

More at:
http://ecrystals.chem.soton.ac.uk/417/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17.50 H36.50 Cl0.50 N10 O8 P6'
_cod_database_code               1520275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7837(8) 0.4435(6) 0.3636(5) 0.0449(15) Uani 1 1 d . . .
H1A H 0.8884 0.4735 0.4165 0.054 Uiso 1 1 calc R . .
H1B H 0.7109 0.4641 0.3934 0.054 Uiso 1 1 calc R . .
C2 C 0.7742(9) 0.4891(7) 0.2643(6) 0.060(2) Uani 1 1 d . . .
H2A H 0.7956 0.5678 0.2811 0.071 Uiso 1 1 calc R . .
H2B H 0.8533 0.4735 0.2382 0.071 Uiso 1 1 calc R . .
C3 C 0.6188(9) 0.4419(6) 0.1803(6) 0.057(2) Uani 1 1 d . . .
H3A H 0.5404 0.4623 0.2040 0.068 Uiso 1 1 calc R . .
H3B H 0.6174 0.4710 0.1164 0.068 Uiso 1 1 calc R . .
C4 C 0.514(2) -0.1313(12) 0.1987(17) 0.153(7) Uani 1 1 d . . .
H4A H 0.4938 -0.1951 0.2305 0.183 Uiso 1 1 calc R . .
H4B H 0.6256 -0.1069 0.2142 0.183 Uiso 1 1 calc R . .
C5 C 0.4389(18) -0.1657(13) 0.0858(14) 0.135(7) Uani 1 1 d . . .
H5A H 0.3777 -0.2415 0.0715 0.162 Uiso 1 1 calc R . .
H5B H 0.5199 -0.1636 0.0555 0.162 Uiso 1 1 calc R . .
C6 C 0.338(2) -0.1061(10) 0.0285(11) 0.122(5) Uani 1 1 d . . .
H6A H 0.3476 -0.1059 -0.0409 0.146 Uiso 1 1 calc R . .
H6B H 0.2306 -0.1463 0.0165 0.146 Uiso 1 1 calc R . .
C7 C 0.0212(7) 0.1612(6) 0.2635(5) 0.0384(13) Uani 1 1 d . . .
H7A H -0.0158 0.0866 0.2240 0.046 Uiso 1 1 calc R . .
H7B H -0.0622 0.1952 0.2391 0.046 Uiso 1 1 calc R . .
C8 C 0.0589(6) 0.1604(5) 0.3795(5) 0.0326(12) Uani 1 1 d . . .
C9 C 0.1955(7) 0.1137(5) 0.4192(5) 0.0370(13) Uani 1 1 d . . .
H9A H 0.2205 0.1122 0.4946 0.044 Uiso 1 1 calc R . .
H9B H 0.1691 0.0396 0.3806 0.044 Uiso 1 1 calc R . .
C10 C -0.0838(7) 0.0890(5) 0.3925(5) 0.0387(13) Uani 1 1 d . . .
H10A H -0.1736 0.1149 0.3605 0.046 Uiso 1 1 calc R . .
H10B H -0.1059 0.0145 0.3561 0.046 Uiso 1 1 calc R . .
C11 C 0.0967(7) 0.2729(5) 0.4406(5) 0.0361(13) Uani 1 1 d . . .
H11A H 0.1891 0.3188 0.4331 0.043 Uiso 1 1 calc R . .
H11B H 0.0107 0.3033 0.4111 0.043 Uiso 1 1 calc R . .
C12 C -0.4639(11) 0.3417(13) 0.6373(8) 0.100(5) Uani 1 1 d . . .
H12A H -0.4507 0.3369 0.7109 0.120 Uiso 1 1 calc R . .
H12B H -0.5752 0.3211 0.5964 0.120 Uiso 1 1 calc R . .
C13 C -0.391(2) 0.4578(14) 0.6319(12) 0.129(7) Uani 1 1 d . . .
H13A H -0.4109 0.4634 0.5578 0.155 Uiso 1 1 calc R . .
H13B H -0.4413 0.5051 0.6606 0.155 Uiso 1 1 calc R . .
C14 C -0.230(2) 0.4937(10) 0.6887(11) 0.107(5) Uani 1 1 d . . .
H14A H -0.2086 0.4869 0.7627 0.129 Uiso 1 1 calc R . .
H14B H -0.1892 0.5698 0.6865 0.129 Uiso 1 1 calc R . .
C15 C 0.0974(11) 0.1188(7) 0.9234(7) 0.069(2) Uani 1 1 d . . .
H15A H 0.1470 0.0838 0.8823 0.083 Uiso 1 1 calc R . .
H15B H 0.0626 0.0683 0.9653 0.083 Uiso 1 1 calc R . .
C16 C 0.2133(11) 0.2201(7) 0.9964(6) 0.074(3) Uani 1 1 d . . .
H16A H 0.1671 0.2517 1.0424 0.088 Uiso 1 1 calc R . .
H16B H 0.3043 0.2023 1.0412 0.088 Uiso 1 1 calc R . .
C17 C 0.2613(10) 0.3004(7) 0.9329(7) 0.076(3) Uani 1 1 d . . .
H17A H 0.3346 0.3666 0.9809 0.091 Uiso 1 1 calc R . .
H17B H 0.3141 0.2704 0.8910 0.091 Uiso 1 1 calc R . .
N1 N 0.4421(5) 0.2830(4) 0.2849(4) 0.0338(10) Uani 1 1 d . . .
N2 N 0.5690(7) 0.1438(5) 0.2124(5) 0.0537(15) Uani 1 1 d . . .
N3 N 0.2884(6) 0.0713(4) 0.2238(5) 0.0448(13) Uani 1 1 d . . .
N4 N 0.7462(6) 0.3255(5) 0.3386(5) 0.0423(13) Uani 1 1 d . . .
N5 N 0.4747(10) -0.0503(6) 0.2507(7) 0.084(3) Uani 1 1 d . . .
H5 H 0.4776 -0.0509 0.3152 0.100 Uiso 1 1 calc R . .
N6 N -0.1540(7) 0.2521(5) 0.5469(4) 0.0463(14) Uani 1 1 d . . .
N7 N -0.1441(7) 0.2775(6) 0.7465(4) 0.0551(16) Uani 1 1 d . . .
N8 N 0.0531(6) 0.1873(6) 0.6944(5) 0.0549(17) Uani 1 1 d . . .
N9 N -0.3933(7) 0.2645(8) 0.5951(6) 0.072(2) Uani 1 1 d . . .
N10 N -0.0296(7) 0.1421(5) 0.8550(4) 0.0521(15) Uani 1 1 d . . .
O1 O 0.5822(5) 0.3253(4) 0.1560(3) 0.0509(12) Uani 1 1 d . . .
O2 O 0.3604(9) -0.0059(7) 0.0725(5) 0.096(3) Uani 1 1 d . . .
O3 O 0.1539(5) 0.2190(4) 0.2424(3) 0.0368(9) Uani 1 1 d . . .
O4 O 0.3265(4) 0.1813(4) 0.4024(3) 0.0356(9) Uani 1 1 d . . .
O5 O -0.0584(5) 0.0910(4) 0.5028(4) 0.0439(11) Uani 1 1 d . . .
O6 O 0.1235(5) 0.2737(4) 0.5504(3) 0.0407(10) Uani 1 1 d . . .
O7 O -0.1592(9) 0.4275(5) 0.6400(5) 0.0800(19) Uani 1 1 d . . .
O8 O 0.1364(6) 0.3253(5) 0.8666(4) 0.0658(16) Uani 1 1 d . . .
P1 P 0.30916(17) 0.18715(13) 0.28406(12) 0.0322(3) Uani 1 1 d . . .
P2 P 0.57857(17) 0.26352(14) 0.24849(12) 0.0356(4) Uani 1 1 d . . .
P3 P 0.4240(2) 0.04537(16) 0.19287(16) 0.0510(5) Uani 1 1 d . . .
P4 P -0.01288(18) 0.20361(15) 0.57826(13) 0.0399(4) Uani 1 1 d . . .
P5 P -0.20776(19) 0.30175(15) 0.63361(13) 0.0410(4) Uani 1 1 d . . .
P6 P -0.0009(2) 0.23227(16) 0.78420(13) 0.0455(5) Uani 1 1 d . . .
C18 C 0.091(3) 0.540(2) 0.0049(18) 0.062(7) Uani 0.33 1 d P A 1
H18A H 0.0382 0.4658 -0.0342 0.074 Uiso 0.33 1 calc PR A 1
H18B H 0.0485 0.5538 0.0599 0.074 Uiso 0.33 1 calc PR A 1
Cl1 Cl 0.2739(17) 0.5536(9) 0.0593(7) 0.122(4) Uani 0.33 1 d P A 1
Cl2 Cl 0.062(2) 0.6221(11) -0.0737(11) 0.161(6) Uani 0.33 1 d P A 1
H4N H 0.759(11) 0.306(7) 0.386(7) 0.06(3) Uiso 1 1 d . . .
H9N H -0.430(11) 0.240(8) 0.534(8) 0.07(3) Uiso 1 1 d . . .
H10N H -0.132(14) 0.076(10) 0.805(9) 0.12(4) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 C1 C2 109.8(6) . .
C3 C2 C1 111.4(6) . .
O1 C3 C2 110.6(6) . .
N5 C4 C5 119.1(14) . .
C4 C5 C6 118.5(11) . .
O2 C6 C5 117.5(13) . .
O3 C7 C8 111.6(5) . .
C7 C8 C11 110.4(5) . .
C7 C8 C10 107.6(5) . .
C11 C8 C10 109.1(5) . .
C7 C8 C9 109.4(5) . .
C11 C8 C9 110.4(5) . .
C10 C8 C9 109.9(5) . .
O4 C9 C8 108.2(5) . .
O5 C10 C8 110.2(5) . .
O6 C11 C8 111.6(5) . .
N9 C12 C13 112.2(9) . .
C14 C13 C12 112.7(10) . .
C13 C14 O7 107.8(11) . .
N10 C15 C16 111.1(8) . .
C17 C16 C15 109.9(7) . .
O8 C17 C16 111.7(8) . .
P1 N1 P2 121.2(3) . .
P2 N2 P3 124.3(4) . .
P1 N3 P3 120.5(3) . .
C1 N4 P2 115.9(5) . .
C4 N5 P3 121.0(10) . .
P5 N6 P4 120.7(3) . .
P5 N7 P6 122.9(4) . .
P4 N8 P6 122.4(4) . .
C12 N9 P5 115.6(7) . .
C15 N10 P6 118.9(5) . .
C3 O1 P2 117.2(4) . .
C6 O2 P3 128.1(9) . .
C7 O3 P1 119.2(4) . .
C9 O4 P1 116.6(4) . .
C10 O5 P4 118.5(4) . .
C11 O6 P4 116.7(4) . .
C14 O7 P5 119.4(7) . .
C17 O8 P6 119.4(6) . .
N1 P1 N3 119.1(3) . .
N1 P1 O3 107.8(3) . .
N3 P1 O3 110.0(3) . .
N1 P1 O4 108.0(3) . .
N3 P1 O4 108.7(3) . .
O3 P1 O4 101.9(2) . .
N2 P2 O1 109.0(3) . .
N2 P2 N1 116.1(3) . .
O1 P2 N1 107.7(3) . .
N2 P2 N4 110.2(3) . .
O1 P2 N4 101.8(3) . .
N1 P2 N4 111.0(3) . .
O2 P3 N2 106.8(4) . .
O2 P3 N3 108.9(4) . .
N2 P3 N3 116.4(3) . .
O2 P3 N5 103.9(4) . .
N2 P3 N5 110.9(4) . .
N3 P3 N5 109.1(4) . .
N8 P4 N6 118.2(3) . .
N8 P4 O6 108.6(3) . .
N6 P4 O6 109.7(3) . .
N8 P4 O5 107.7(3) . .
N6 P4 O5 108.8(3) . .
O6 P4 O5 102.7(2) . .
N7 P5 N6 117.6(3) . .
N7 P5 O7 109.1(4) . .
N6 P5 O7 106.0(3) . .
N7 P5 N9 107.6(4) . .
N6 P5 N9 110.0(4) . .
O7 P5 N9 106.1(5) . .
N7 P6 O8 107.5(4) . .
N7 P6 N8 115.8(3) . .
O8 P6 N8 109.4(4) . .
N7 P6 N10 110.6(4) . .
O8 P6 N10 102.2(3) . .
N8 P6 N10 110.3(4) . .
Cl2 C18 Cl1 110.9(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.479(9) .
C1 C2 1.532(9) .
C2 C3 1.503(10) .
C3 O1 1.461(10) .
C4 N5 1.409(16) .
C4 C5 1.46(2) .
C5 C6 1.47(2) .
C6 O2 1.324(13) .
C7 O3 1.453(7) .
C7 C8 1.520(8) .
C8 C11 1.520(9) .
C8 C10 1.541(8) .
C8 C9 1.544(8) .
C9 O4 1.457(7) .
C10 O5 1.454(7) .
C11 O6 1.447(7) .
C12 N9 1.509(13) .
C12 C13 1.54(2) .
C13 C14 1.43(2) .
C14 O7 1.457(13) .
C15 N10 1.403(11) .
C15 C16 1.524(12) .
C16 C17 1.518(11) .
C17 O8 1.388(10) .
N1 P1 1.562(5) .
N1 P2 1.609(5) .
N2 P2 1.568(7) .
N2 P3 1.587(7) .
N3 P1 1.588(6) .
N3 P3 1.590(6) .
N4 P2 1.639(6) .
N5 P3 1.640(8) .
N6 P5 1.583(6) .
N6 P4 1.587(5) .
N7 P5 1.572(6) .
N7 P6 1.583(7) .
N8 P4 1.577(5) .
N8 P6 1.597(7) .
N9 P5 1.622(7) .
N10 P6 1.636(6) .
O1 P2 1.583(5) .
O2 P3 1.580(6) .
O3 P1 1.589(4) .
O4 P1 1.594(4) .
O5 P4 1.592(5) .
O6 P4 1.592(4) .
O7 P5 1.588(7) .
O8 P6 1.584(6) .
C18 Cl2 1.61(3) .
C18 Cl1 1.63(3) .
