#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007004.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_7007004
loop_
_publ_author_name
'Prabusankar, Ganesan'
'Palanisami, Nallasamy'
'Murugavel, Ramaswamy'
'Butcher, Ray J.'
_publ_section_title
;
 Sterically encumbered acyclic diphosphazanes: synthesis, conformations
 and coordination behavior.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2140
_journal_page_last               2146
_journal_paper_doi               10.1039/b516316a
_journal_year                    2006
_chemical_formula_sum            'C50 H76 N O4 P2'
_chemical_formula_weight         817.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.910(5)
_cell_length_b                   8.8881(18)
_cell_length_c                   22.878(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5048(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2326
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0962P)²+41.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                1601
_reflns_number_total             2291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516316a.txt
_cod_data_source_block           mur11a
_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_cell_volume        5047.5(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
P1 P 0.04908(8) 0.1299(3) 0.79300(10) 0.0522(8) Uani 1 1 d . . .
O1 O 0.1049(2) 0.0570(6) 0.7833(2) 0.0646(17) Uani 1 1 d . . .
O2 O 0.0544(2) 0.0473(6) 0.8587(2) 0.0564(16) Uani 1 1 d . . .
N1 N 0.0000 0.0212(9) 0.7500 0.048(2) Uani 1 2 d S . .
C7 C 0.0000 -0.145(2) 0.7500 0.131(9) Uani 1 2 d S . .
H7A H -0.0274 -0.0823 0.7592 0.157 Uiso 0.50 1 calc PR . .
H7B H 0.0274 -0.0823 0.7408 0.157 Uiso 0.50 1 calc PR . .
C8 C 0.0175(8) -0.234(2) 0.7868(9) 0.092(7) Uani 0.50 1 d P . .
H8A H 0.0108 -0.3347 0.7717 0.080 Uiso 1 1 d R . .
H8B H 0.0556 -0.2179 0.8029 0.080 Uiso 1 1 d R . .
H8C H 0.0005 -0.2179 0.8185 0.080 Uiso 1 1 d R . .
C1 C 0.1301(4) 0.1309(14) 0.7446(5) 0.078(3) Uani 1 1 d . . .
C2 C 0.1565(4) 0.2685(14) 0.7636(5) 0.084(3) Uani 1 1 d . . .
C3 C 0.1816(4) 0.3358(15) 0.7221(6) 0.107(4) Uani 1 1 d . . .
H3A H 0.1994 0.4307 0.7333 0.080 Uiso 1 1 d R . .
C4 C 0.1818(5) 0.265(2) 0.6684(6) 0.116(4) Uani 1 1 d . . .
H4A H 0.1989 0.3135 0.6413 0.080 Uiso 1 1 d R . .
C5 C 0.1568(5) 0.1303(18) 0.6544(6) 0.112(4) Uani 1 1 d . . .
H5A H 0.1570 0.0831 0.6167 0.080 Uiso 1 1 d R . .
C6 C 0.1313(4) 0.0589(14) 0.6920(5) 0.083(3) Uani 1 1 d . . .
C21 C 0.1577(4) 0.3510(15) 0.8228(5) 0.092(3) Uani 1 1 d . . .
H21A H 0.1387 0.2885 0.8440 0.080 Uiso 1 1 d R . .
C22 C 0.2134(5) 0.367(2) 0.8607(6) 0.164(7) Uani 1 1 d . . .
H22A H 0.2146 0.4173 0.8982 0.080 Uiso 1 1 d R . .
H22B H 0.2281 0.2677 0.8695 0.080 Uiso 1 1 d R . .
H22C H 0.2341 0.4228 0.8394 0.080 Uiso 1 1 d R . .
C23 C 0.1280(7) 0.4984(17) 0.8115(7) 0.153(6) Uani 1 1 d . . .
H23A H 0.0918 0.4821 0.7864 0.080 Uiso 1 1 d R . .
H23B H 0.1273 0.5435 0.8494 0.080 Uiso 1 1 d R . .
H23C H 0.1463 0.5643 0.7908 0.080 Uiso 1 1 d R . .
C61 C 0.1065(5) -0.0955(15) 0.6740(5) 0.095(4) Uani 1 1 d . . .
H61A H 0.0862 -0.1200 0.7018 0.080 Uiso 1 1 d R . .
C62 C 0.0695(6) -0.1106(15) 0.6115(6) 0.139(5) Uani 1 1 d . . .
H62A H 0.0411 -0.0377 0.6060 0.080 Uiso 1 1 d R . .
H62B H 0.0894 -0.0916 0.5828 0.080 Uiso 1 1 d R . .
H62C H 0.0542 -0.2098 0.6050 0.080 Uiso 1 1 d R . .
C63 C 0.1489(6) -0.2152(17) 0.6848(8) 0.173(7) Uani 1 1 d . . .
H63A H 0.1334 -0.3132 0.6741 0.080 Uiso 1 1 d R . .
H63B H 0.1710 -0.1901 0.6590 0.080 Uiso 1 1 d R . .
H63C H 0.1705 -0.2155 0.7266 0.080 Uiso 1 1 d R . .
C11 C 0.0853(3) 0.1274(11) 0.9100(4) 0.061(2) Uani 1 1 d . . .
C12 C 0.1369(4) 0.0745(13) 0.9415(4) 0.073(3) Uani 1 1 d . . .
C13 C 0.1665(4) 0.157(2) 0.9896(5) 0.107(4) Uani 1 1 d . . .
H13A H 0.2018 0.1232 1.0119 0.080 Uiso 1 1 d R . .
C14 C 0.1483(6) 0.2903(18) 1.0061(5) 0.102(4) Uani 1 1 d . . .
H14A H 0.1703 0.3515 1.0383 0.080 Uiso 1 1 d R . .
C15 C 0.0982(5) 0.3337(13) 0.9775(5) 0.091(3) Uani 1 1 d . . .
H15A H 0.0841 0.4249 0.9894 0.080 Uiso 1 1 d R . .
C16 C 0.0647(4) 0.2552(12) 0.9304(4) 0.075(3) Uani 1 1 d . . .
C121 C 0.1552(4) -0.0794(15) 0.9238(4) 0.094(4) Uani 1 1 d . . .
H12A H 0.1327 -0.1066 0.8841 0.080 Uiso 1 1 d R . .
C122 C 0.2108(5) -0.0881(18) 0.9216(9) 0.189(8) Uani 1 1 d . . .
H12B H 0.2214 -0.1846 0.9100 0.080 Uiso 1 1 d R . .
H12C H 0.2151 -0.0133 0.8931 0.080 Uiso 1 1 d R . .
H12D H 0.2330 -0.0628 0.9617 0.080 Uiso 1 1 d R . .
C123 C 0.1497(7) -0.1977(17) 0.9678(7) 0.174(7) Uani 1 1 d . . .
H12E H 0.1599 -0.2955 0.9572 0.080 Uiso 1 1 d R . .
H12F H 0.1724 -0.1697 1.0073 0.080 Uiso 1 1 d R . .
H12G H 0.1128 -0.2000 0.9687 0.080 Uiso 1 1 d R . .
C161 C 0.0059(4) 0.2983(13) 0.9031(5) 0.090(3) Uani 1 1 d . . .
H16A H -0.0100 0.2287 0.8709 0.080 Uiso 1 1 d R . .
C162 C -0.0246(4) 0.2899(15) 0.9515(6) 0.122(5) Uani 1 1 d . . .
H16B H -0.0214 0.1893 0.9674 0.080 Uiso 1 1 d R . .
H16C H -0.0092 0.3593 0.9840 0.080 Uiso 1 1 d R . .
H16D H -0.0620 0.3136 0.9337 0.080 Uiso 1 1 d R . .
C163 C -0.0006(5) 0.4520(16) 0.8740(6) 0.140(5) Uani 1 1 d . . .
H16E H 0.0184 0.4560 0.8437 0.080 Uiso 1 1 d R . .
H16F H -0.0378 0.4769 0.8557 0.080 Uiso 1 1 d R . .
H16G H 0.0150 0.5227 0.9059 0.080 Uiso 1 1 d R . .
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'
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
O2 P1 O1 95.8(3) . . ?
O2 P1 N1 97.5(3) . . ?
O1 P1 N1 103.9(3) . . ?
C1 O1 P1 118.8(5) . . ?
C11 O2 P1 114.5(5) . . ?
C7 N1 P1 125.3(2) . . ?
C7 N1 P1 125.3(2) . 2_556 ?
P1 N1 P1 109.5(5) . 2_556 ?
C8 C7 C8 93(2) 2_556 . ?
C8 C7 N1 133.5(11) 2_556 . ?
C8 C7 N1 133.5(11) . . ?
C7 C8 C8 43.5(11) . 2_556 ?
C6 C1 O1 117.8(10) . . ?
C6 C1 C2 123.0(10) . . ?
O1 C1 C2 119.0(9) . . ?
C1 C2 C3 115.7(11) . . ?
C1 C2 C21 124.9(9) . . ?
C3 C2 C21 119.3(11) . . ?
C4 C3 C2 121.3(12) . . ?
C5 C4 C3 119.3(12) . . ?
C4 C5 C6 122.7(12) . . ?
C1 C6 C5 117.9(12) . . ?
C1 C6 C61 123.0(9) . . ?
C5 C6 C61 119.1(11) . . ?
C22 C21 C23 112.7(13) . . ?
C22 C21 C2 109.7(10) . . ?
C23 C21 C2 112.6(10) . . ?
C62 C61 C63 109.7(11) . . ?
C62 C61 C6 116.6(11) . . ?
C63 C61 C6 111.4(10) . . ?
C16 C11 C12 120.1(9) . . ?
C16 C11 O2 120.8(8) . . ?
C12 C11 O2 119.1(9) . . ?
C13 C12 C11 117.8(11) . . ?
C13 C12 C121 123.1(10) . . ?
C11 C12 C121 118.8(9) . . ?
C12 C13 C14 122.1(11) . . ?
C15 C14 C13 118.6(10) . . ?
C14 C15 C16 123.4(11) . . ?
C15 C16 C11 117.7(10) . . ?
C15 C16 C161 122.1(10) . . ?
C11 C16 C161 120.2(9) . . ?
C122 C121 C123 105.9(11) . . ?
C122 C121 C12 116.0(11) . . ?
C123 C121 C12 110.7(9) . . ?
C163 C161 C16 112.4(10) . . ?
C163 C161 C162 110.3(10) . . ?
C16 C161 C162 110.7(9) . . ?
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
P1 O2 1.642(5) . ?
P1 O1 1.658(5) . ?
P1 N1 1.674(5) . ?
O1 C1 1.404(11) . ?
O2 C11 1.410(10) . ?
N1 C7 1.473(19) . ?
N1 P1 1.674(5) 2_556 ?
C7 C8 1.151(16) 2_556 ?
C7 C8 1.151(16) . ?
C8 C8 1.67(4) 2_556 ?
C1 C6 1.371(14) . ?
C1 C2 1.408(14) . ?
C2 C3 1.426(14) . ?
C2 C21 1.534(15) . ?
C3 C4 1.382(16) . ?
C4 C5 1.355(17) . ?
C5 C6 1.380(15) . ?
C6 C61 1.521(15) . ?
C21 C22 1.462(14) . ?
C21 C23 1.503(17) . ?
C61 C62 1.483(15) . ?
C61 C63 1.497(16) . ?
C11 C16 1.391(12) . ?
C11 C12 1.407(12) . ?
C12 C13 1.361(15) . ?
C12 C121 1.539(14) . ?
C13 C14 1.369(16) . ?
C14 C15 1.333(15) . ?
C15 C16 1.364(13) . ?
C16 C161 1.522(13) . ?
C121 C122 1.459(14) . ?
C121 C123 1.491(16) . ?
C161 C163 1.508(16) . ?
C161 C162 1.535(14) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 C1 -157.5(7) . . . . ?
N1 P1 O1 C1 103.3(7) . . . . ?
O1 P1 O2 C11 87.4(5) . . . . ?
N1 P1 O2 C11 -167.7(5) . . . . ?
O2 P1 N1 C7 -49.8(2) . . . . ?
O1 P1 N1 C7 48.0(2) . . . . ?
O2 P1 N1 P1 130.2(2) . . . 2_556 ?
O1 P1 N1 P1 -132.0(2) . . . 2_556 ?
P1 N1 C7 C8 -148.3(16) . . . 2_556 ?
P1 N1 C7 C8 31.7(16) 2_556 . . 2_556 ?
P1 N1 C7 C8 31.7(16) . . . . ?
P1 N1 C7 C8 -148.3(16) 2_556 . . . ?
N1 C7 C8 C8 180.000(13) . . . 2_556 ?
P1 O1 C1 C6 -114.0(8) . . . . ?
P1 O1 C1 C2 71.1(9) . . . . ?
C6 C1 C2 C3 4.7(15) . . . . ?
O1 C1 C2 C3 179.4(8) . . . . ?
C6 C1 C2 C21 -178.2(10) . . . . ?
O1 C1 C2 C21 -3.6(14) . . . . ?
C1 C2 C3 C4 -3.2(16) . . . . ?
C21 C2 C3 C4 179.5(11) . . . . ?
C2 C3 C4 C5 1.3(19) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
O1 C1 C6 C5 -178.9(9) . . . . ?
C2 C1 C6 C5 -4.2(15) . . . . ?
O1 C1 C6 C61 0.3(14) . . . . ?
C2 C1 C6 C61 175.0(9) . . . . ?
C4 C5 C6 C1 2.1(18) . . . . ?
C4 C5 C6 C61 -177.1(12) . . . . ?
C1 C2 C21 C22 119.9(12) . . . . ?
C3 C2 C21 C22 -63.1(14) . . . . ?
C1 C2 C21 C23 -113.7(12) . . . . ?
C3 C2 C21 C23 63.3(13) . . . . ?
C1 C6 C61 C62 129.2(11) . . . . ?
C5 C6 C61 C62 -51.6(14) . . . . ?
C1 C6 C61 C63 -103.9(12) . . . . ?
C5 C6 C61 C63 75.3(14) . . . . ?
P1 O2 C11 C16 74.4(8) . . . . ?
P1 O2 C11 C12 -107.1(7) . . . . ?
C16 C11 C12 C13 -3.6(13) . . . . ?
O2 C11 C12 C13 177.9(8) . . . . ?
C16 C11 C12 C121 170.9(8) . . . . ?
O2 C11 C12 C121 -7.6(12) . . . . ?
C11 C12 C13 C14 -2.7(16) . . . . ?
C121 C12 C13 C14 -177.0(10) . . . . ?
C12 C13 C14 C15 6.1(18) . . . . ?
C13 C14 C15 C16 -3.1(18) . . . . ?
C14 C15 C16 C11 -3.0(16) . . . . ?
C14 C15 C16 C161 173.3(11) . . . . ?
C12 C11 C16 C15 6.4(13) . . . . ?
O2 C11 C16 C15 -175.1(8) . . . . ?
C12 C11 C16 C161 -170.0(9) . . . . ?
O2 C11 C16 C161 8.5(13) . . . . ?
C13 C12 C121 C122 -46.9(15) . . . . ?
C11 C12 C121 C122 138.9(11) . . . . ?
C13 C12 C121 C123 73.7(14) . . . . ?
C11 C12 C121 C123 -100.5(12) . . . . ?
C15 C16 C161 C163 63.3(13) . . . . ?
C11 C16 C161 C163 -120.4(10) . . . . ?
C15 C16 C161 C162 -60.5(13) . . . . ?
C11 C16 C161 C162 115.7(10) . . . . ?
