#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005604.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_7005604
loop_
_publ_author_name
'Beşli, Serap'
'Coles, Simon J.'
'Davies, David B.'
'Hursthouse, Michael B.'
'Kiliç, Adem'
'Shaw, Robert A.'
_publ_section_title
;
 A spiro to ansa rearrangement in cyclotriphosphazene derivatives.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2792
_journal_page_last               2801
_journal_paper_doi               10.1039/b703541a
_journal_year                    2007
_chemical_formula_sum            'C10 H20 Cl2 N3 O7 P3'
_chemical_formula_weight         458.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.66570(10)
_cell_length_b                   13.9489(3)
_cell_length_c                   15.3589(4)
_cell_measurement_reflns_used    33790
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1832.58(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20942
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.98886
_exptl_absorpt_correction_T_min  0.94705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+5.5991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3564
_reflns_number_total             4185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703541a.txt
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.2621(11) 0.8594(7) 0.1414(5) 0.0253(18) Uani 0.50 1 d P A 1
H1'1 H -0.3294 0.9083 0.1632 0.030 Uiso 0.50 1 calc PR A 1
H1'2 H -0.2205 0.8864 0.0902 0.030 Uiso 0.50 1 calc PR A 1
C2' C -0.3547(8) 0.7708(6) 0.1146(5) 0.0310(14) Uani 0.50 1 d P A 1
H2'1 H -0.4017 0.7478 0.1654 0.037 Uiso 0.50 1 calc PR A 1
H2'2 H -0.4411 0.7873 0.0666 0.037 Uiso 0.50 1 calc PR A 1
C1 C -0.2671(11) 0.8496(8) 0.1857(10) 0.054(3) Uani 0.50 1 d P A 2
H1A H -0.2872 0.9194 0.1865 0.065 Uiso 0.50 1 calc PR A 2
H1B H -0.3382 0.8169 0.2206 0.065 Uiso 0.50 1 calc PR A 2
C2 C -0.2915(9) 0.8130(6) 0.0935(8) 0.057(3) Uani 0.50 1 d P A 2
H2A H -0.2140 0.8432 0.0612 0.068 Uiso 0.50 1 calc PR A 2
H2B H -0.3970 0.8321 0.0638 0.068 Uiso 0.50 1 calc PR A 2
C3 C -0.2236(10) 0.7138(6) -0.0006(4) 0.0312(14) Uani 0.50 1 d P A 1
H3A H -0.1649 0.7746 -0.0019 0.037 Uiso 0.50 1 calc PR A 1
H3B H -0.3170 0.7174 -0.0470 0.037 Uiso 0.50 1 calc PR A 1
C4 C -0.1208(13) 0.6309(6) -0.0213(7) 0.034(2) Uani 0.50 1 d P A 1
H4A H -0.1801 0.5700 -0.0234 0.040 Uiso 0.50 1 calc PR A 1
H4B H -0.0882 0.6410 -0.0795 0.040 Uiso 0.50 1 calc PR A 1
C3' C -0.2775(10) 0.6701(7) 0.0119(5) 0.045(2) Uani 0.50 1 d P A 2
H3'1 H -0.3553 0.7052 -0.0306 0.054 Uiso 0.50 1 calc PR A 2
H3'2 H -0.3087 0.6018 0.0109 0.054 Uiso 0.50 1 calc PR A 2
C4' C -0.1229(16) 0.6788(12) -0.0142(7) 0.061(4) Uani 0.50 1 d P A 2
H4'1 H -0.0946 0.7476 -0.0136 0.074 Uiso 0.50 1 calc PR A 2
H4'2 H -0.1301 0.6559 -0.0757 0.074 Uiso 0.50 1 calc PR A 2
C5' C 0.1358(5) 0.6838(4) 0.0241(3) 0.0455(16) Uani 0.787(10) 1 d P A 1
H5'1 H 0.1176 0.7524 0.0358 0.055 Uiso 0.787(10) 1 calc PR A 1
H5'2 H 0.1515 0.6767 -0.0380 0.055 Uiso 0.787(10) 1 calc PR A 1
C6' C 0.2759(9) 0.6469(10) 0.0859(5) 0.108(4) Uani 0.787(10) 1 d P A 1
H6'1 H 0.2754 0.5759 0.0872 0.129 Uiso 0.787(10) 1 calc PR A 1
H6'2 H 0.3738 0.6686 0.0665 0.129 Uiso 0.787(10) 1 calc PR A 1
C5 C 0.1443(15) 0.5851(10) 0.0355(11) 0.037(5) Uani 0.213(10) 1 d PD A 2
H5A H 0.1524 0.5666 -0.0258 0.044 Uiso 0.213(10) 1 calc PR A 2
H5B H 0.1649 0.5285 0.0745 0.044 Uiso 0.213(10) 1 calc PR A 2
C6 C 0.2528(16) 0.6696(8) 0.0679(10) 0.008(3) Uani 0.213(10) 1 d PDU A 2
H6A H 0.3580 0.6576 0.0529 0.010 Uiso 0.213(10) 1 calc PR A 2
H6B H 0.2114 0.7290 0.0374 0.010 Uiso 0.213(10) 1 calc PR A 2
C7 C 0.3770(5) 0.6365(3) 0.2321(3) 0.0458(9) Uani 1 1 d . A .
H7A H 0.4823 0.6413 0.2152 0.055 Uiso 1 1 calc R . .
H7B H 0.3499 0.5678 0.2356 0.055 Uiso 1 1 calc R . .
C8 C 0.3762(4) 0.6832(2) 0.3185(2) 0.0322(7) Uani 1 1 d . . .
H8A H 0.2682 0.6844 0.3319 0.039 Uiso 1 1 calc R . .
H8B H 0.4419 0.6460 0.3653 0.039 Uiso 1 1 calc R . .
C9 C 0.0545(4) 1.0815(2) 0.2615(2) 0.0285(7) Uani 1 1 d . A .
H9A H 0.1536 1.0677 0.3013 0.034 Uiso 1 1 calc R . .
H9B H 0.0010 1.1337 0.2887 0.034 Uiso 1 1 calc R . .
C10 C 0.0931(4) 1.1169(2) 0.1742(2) 0.0282(6) Uani 1 1 d . . .
H10A H 0.0023 1.1041 0.1278 0.034 Uiso 1 1 calc R . .
H10B H 0.1076 1.1873 0.1780 0.034 Uiso 1 1 calc R . .
N1 N 0.1563(3) 0.85439(19) 0.29705(16) 0.0261(5) Uani 1 1 d . . .
N2 N 0.3777(3) 0.9184(2) 0.20437(17) 0.0276(6) Uani 1 1 d . A .
N3 N 0.0728(3) 0.91675(17) 0.13002(15) 0.0195(5) Uani 1 1 d . A .
O1 O -0.1198(3) 0.83092(16) 0.21839(18) 0.0364(6) Uani 1 1 d . . .
O2 O -0.2760(3) 0.70381(19) 0.08865(18) 0.0424(6) Uani 1 1 d . . .
O3 O 0.0051(4) 0.6260(3) 0.04134(18) 0.0600(9) Uani 1 1 d . . .
O4 O 0.2657(3) 0.6834(2) 0.16865(16) 0.0403(6) Uani 1 1 d . . .
O5 O 0.4350(3) 0.77965(18) 0.31758(19) 0.0457(7) Uani 1 1 d . . .
O6 O -0.0435(3) 0.99626(15) 0.25581(15) 0.0284(5) Uani 1 1 d . . .
O7 O 0.2327(2) 1.07426(15) 0.14675(15) 0.0294(5) Uani 1 1 d . A .
P1 P 0.02329(9) 0.89869(5) 0.22445(5) 0.02133(18) Uani 1 1 d . A .
P2 P 0.33352(10) 0.87070(6) 0.29063(5) 0.0280(2) Uani 1 1 d . . .
P3 P 0.24021(8) 0.96170(5) 0.13531(5) 0.02027(17) Uani 1 1 d . . .
Cl1 Cl 0.42635(17) 0.95655(8) 0.39222(6) 0.0673(4) Uani 1 1 d . . .
Cl2 Cl 0.30739(10) 0.95055(6) 0.01703(5) 0.0377(2) Uani 1 1 d . A .
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
_geom_angle_publ_flag
C2' C1' O1 108.1(6) . . ?
C2' C1' H1'1 110.1 . . ?
O1 C1' H1'1 110.1 . . ?
C2' C1' H1'2 110.1 . . ?
O1 C1' H1'2 110.1 . . ?
H1'1 C1' H1'2 108.4 . . ?
O2 C2' C1' 114.0(6) . . ?
O2 C2' H2'1 108.7 . . ?
C1' C2' H2'1 108.7 . . ?
O2 C2' H2'2 108.7 . . ?
C1' C2' H2'2 108.7 . . ?
H2'1 C2' H2'2 107.6 . . ?
O1 C1 C2 106.0(8) . . ?
O1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C1 C2 O2 112.7(7) . . ?
C1 C2 H2A 109.0 . . ?
O2 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
O2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O2 C3 C4 112.8(6) . . ?
O2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
O2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O3 C4 C3 109.0(7) . . ?
O3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
O3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O2 C3' C4' 110.5(8) . . ?
O2 C3' H3'1 109.5 . . ?
C4' C3' H3'1 109.5 . . ?
O2 C3' H3'2 109.6 . . ?
C4' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 108.1 . . ?
C3' C4' O3 115.8(8) . . ?
C3' C4' H4'1 108.3 . . ?
O3 C4' H4'1 108.3 . . ?
C3' C4' H4'2 108.3 . . ?
O3 C4' H4'2 108.3 . . ?
H4'1 C4' H4'2 107.4 . . ?
O3 C5' C6' 105.6(6) . . ?
O3 C5' H5'1 110.6 . . ?
C6' C5' H5'1 110.6 . . ?
O3 C5' H5'2 110.6 . . ?
C6' C5' H5'2 110.6 . . ?
H5'1 C5' H5'2 108.7 . . ?
O4 C6' C5' 106.8(6) . . ?
O4 C6' H6'1 110.3 . . ?
C5' C6' H6'1 110.4 . . ?
O4 C6' H6'2 110.4 . . ?
C5' C6' H6'2 110.4 . . ?
H6'1 C6' H6'2 108.6 . . ?
O3 C5 C6 99.2(10) . . ?
O3 C5 H5A 112.0 . . ?
C6 C5 H5A 112.0 . . ?
O3 C5 H5B 111.9 . . ?
C6 C5 H5B 111.9 . . ?
H5A C5 H5B 109.6 . . ?
O4 C6 C5 111.2(10) . . ?
O4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
O4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O4 C7 C8 108.2(3) . . ?
O4 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O5 C8 C7 110.5(3) . . ?
O5 C8 H8A 109.6 . . ?
C7 C8 H8A 109.5 . . ?
O5 C8 H8B 109.6 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O6 C9 C10 115.0(3) . . ?
O6 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
O6 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
O7 C10 C9 115.5(3) . . ?
O7 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
O7 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
P2 N1 P1 120.30(15) . . ?
P3 N2 P2 117.68(15) . . ?
P3 N3 P1 113.36(14) . . ?
C1 O1 P1 128.2(5) . . ?
C1 O1 C1' 25.2(6) . . ?
P1 O1 C1' 113.8(4) . . ?
C2' O2 C3' 130.1(5) . . ?
C2' O2 C3 118.2(5) . . ?
C3' O2 C3 32.2(4) . . ?
C2' O2 C2 35.9(5) . . ?
C3' O2 C2 115.2(6) . . ?
C3 O2 C2 89.6(6) . . ?
C4 O3 C5 127.5(8) . . ?
C4 O3 C5' 114.3(6) . . ?
C5 O3 C5' 59.4(6) . . ?
C4 O3 C4' 27.2(5) . . ?
C5 O3 C4' 140.0(9) . . ?
C5' O3 C4' 98.8(6) . . ?
C6' O4 C7 108.9(4) . . ?
C6' O4 C6 16.4(7) . . ?
C7 O4 C6 124.3(6) . . ?
C8 O5 P2 125.3(2) . . ?
C9 O6 P1 118.82(18) . . ?
C10 O7 P3 118.95(18) . . ?
O1 P1 O6 102.38(12) . . ?
O1 P1 N1 106.71(14) . . ?
O6 P1 N1 112.26(13) . . ?
O1 P1 N3 111.75(14) . . ?
O6 P1 N3 107.76(12) . . ?
N1 P1 N3 115.26(13) . . ?
O1 P1 P3 143.05(10) . . ?
O6 P1 P3 101.32(8) . . ?
N1 P1 P3 89.81(10) . . ?
N3 P1 P3 33.00(8) . . ?
O5 P2 N1 112.32(14) . . ?
O5 P2 N2 111.21(16) . . ?
N1 P2 N2 118.88(13) . . ?
O5 P2 Cl1 98.00(11) . . ?
N1 P2 Cl1 107.98(11) . . ?
N2 P2 Cl1 106.06(11) . . ?
N3 P3 N2 118.16(13) . . ?
N3 P3 O7 110.36(12) . . ?
N2 P3 O7 110.16(14) . . ?
N3 P3 Cl2 108.83(10) . . ?
N2 P3 Cl2 106.36(11) . . ?
O7 P3 Cl2 101.60(9) . . ?
N3 P3 P1 33.64(8) . . ?
N2 P3 P1 92.70(10) . . ?
O7 P3 P1 103.12(8) . . ?
Cl2 P3 P1 141.08(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1' C2' 1.495(12) . ?
C1' O1 1.615(9) . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C2' O2 1.258(7) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C1 O1 1.320(10) . ?
C1 C2 1.489(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.532(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O2 1.518(8) . ?
C3 C4 1.525(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.335(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3' O2 1.267(9) . ?
C3' C4' 1.464(16) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C4' O3 1.483(14) . ?
C4' H4'1 0.9900 . ?
C4' H4'2 0.9900 . ?
C5' O3 1.449(6) . ?
C5' C6' 1.507(9) . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C6' O4 1.385(7) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C5 O3 1.350(15) . ?
C5 C6 1.5404(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O4 1.546(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O4 1.417(5) . ?
C7 C8 1.480(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O5 1.439(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O6 1.456(4) . ?
C9 C10 1.515(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O7 1.470(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1 P2 1.571(3) . ?
N1 P1 1.594(3) . ?
N2 P3 1.583(3) . ?
N2 P2 1.583(3) . ?
N3 P3 1.570(2) . ?
N3 P1 1.597(2) . ?
O1 P1 1.550(2) . ?
O5 P2 1.562(3) . ?
O6 P1 1.584(2) . ?
O7 P3 1.582(2) . ?
P1 P3 2.6467(10) . ?
P2 Cl1 2.0282(12) . ?
P3 Cl2 2.0005(10) . ?
