#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010254.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_2010254
loop_
_publ_author_name
'Cordes, A.W.'
'Folkert, S.'
'Bryan, C.D.'
'Chandrasekhar, V.'
'Thomas, K.R.J.'
_publ_section_title
;
2,2,4,4-Tetrakis(3,5-dimethylpyrazol-1-yl)-2\l^5^,4\l^5^,6\l^5^-
cyclotriphosphaza-1,3,5-triene-6-spiro-2'-1',3'-diaza-2'-
phosphacyclohexane, C~23~H~36~N~13~P~3~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1976
_journal_page_last               1978
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H36 N13 P3'
_chemical_formula_sum            'C23 H36 N13 P3'
_chemical_formula_weight         587.54
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.557(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   31.998(8)
_cell_length_b                   10.1595(11)
_cell_length_c                   20.373(3)
_cell_measurement_temperature    293
_cell_volume                     6159.7(19)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.267
_refine_ls_R_factor_obs          0.052
_refine_ls_wR_factor_obs         0.073
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 39 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010254
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
-x,y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
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
P1 0.0415(9) 0.0462(10) 0.0572(10) -0.0137(15) -0.0004(15) 0.0283(15) P
P2 0.0406(9) 0.0597(10) 0.0372(7) -0.0124(15) 0.0092(12) 0.0056(14) P
P3 0.0416(8) 0.0394(8) 0.0351(7) -0.0084(14) 0.0059(12) 0.0021(13) P
N1 0.052(3) 0.051(3) 0.041(3) -0.025(5) -0.006(4) 0.002(5) N
N2 0.053(3) 0.065(3) 0.053(3) -0.017(5) 0.034(5) 0.019(5) N
N3 0.048(3) 0.059(3) 0.035(2) -0.038(5) 0.017(4) -0.013(4) N
N4 0.065(4) 0.050(3) 0.085(4) -0.017(5) -0.005(6) 0.048(6) N
N5 0.044(3) 0.074(4) 0.086(4) -0.020(6) -0.001(6) 0.064(6) N
N11 0.043(3) 0.040(3) 0.043(3) -0.004(4) 0.015(4) 0.008(4) N
N12 0.042(3) 0.049(3) 0.047(3) 0.000(5) 0.001(4) 0.012(5) N
N21 0.053(3) 0.043(3) 0.046(3) 0.005(5) 0.028(5) 0.004(5) N
N22 0.054(3) 0.067(3) 0.054(3) -0.008(6) 0.035(5) -0.003(5) N
N31 0.043(3) 0.096(4) 0.039(3) 0.015(6) 0.010(5) 0.016(6) N
N32 0.086(5) 0.078(4) 0.070(4) 0.055(7) 0.040(7) 0.042(7) N
N41 0.053(3) 0.076(4) 0.036(3) -0.004(5) 0.025(5) 0.002(5) N
N42 0.063(4) 0.074(4) 0.042(3) 0.005(6) 0.011(5) 0.001(6) N
C1 0.102(6) 0.050(4) 0.110(6) -0.040(8) 0.084(10) -0.008(8) C
C2 0.139(8) 0.064(5) 0.150(8) -0.060(11) 0.178(14) -0.022(11) C
C3 0.054(5) 0.116(7) 0.103(6) -0.026(9) 0.034(8) 0.062(10) C
C11 0.072(5) 0.071(5) 0.075(5) 0.014(8) -0.004(8) 0.044(8) C
C12 0.049(4) 0.054(4) 0.057(4) 0.020(6) 0.024(6) 0.028(6) C
C13 0.061(4) 0.048(4) 0.063(4) 0.020(6) 0.041(7) 0.036(7) C
C14 0.060(4) 0.042(4) 0.057(4) -0.010(6) 0.056(6) -0.001(6) C
C15 0.093(5) 0.036(3) 0.075(4) -0.020(7) 0.051(8) -0.009(7) C
C21 0.083(6) 0.163(9) 0.115(7) -0.012(12) 0.124(11) 0.006(13) C
C22 0.052(4) 0.104(6) 0.057(4) 0.009(9) 0.040(7) -0.013(8) C
C23 0.079(6) 0.104(7) 0.082(5) 0.053(10) 0.068(9) -0.024(10) C
C24 0.064(4) 0.065(5) 0.047(4) 0.018(7) 0.009(7) -0.017(7) C
C25 0.108(7) 0.062(5) 0.100(6) 0.056(9) 0.056(10) -0.001(8) C
C31 0.194(12) 0.139(9) 0.202(12) 0.207(18) 0.16(2) 0.118(17) C
C32 0.090(7) 0.132(8) 0.078(6) 0.106(13) 0.052(11) 0.053(11) C
C33 0.062(5) 0.203(11) 0.059(5) 0.078(15) 0.011(8) 0.018(12) C
C34 0.046(4) 0.128(7) 0.040(3) 0.005(10) 0.017(6) -0.019(8) C
C35 0.053(5) 0.188(10) 0.082(6) -0.066(11) 0.031(8) -0.081(12) C
C41 0.150(8) 0.099(7) 0.077(5) 0.045(12) 0.054(11) -0.035(10) C
C42 0.061(4) 0.092(6) 0.056(4) 0.015(8) 0.018(7) -0.023(8) C
C43 0.062(4) 0.109(6) 0.049(4) 0.006(8) 0.048(7) -0.035(8) C
C44 0.068(5) 0.099(6) 0.047(4) 0.002(8) 0.056(7) 0.010(8) C
C45 0.095(6) 0.135(7) 0.058(4) 0.015(11) 0.071(8) 0.033(10) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
P1 0.44355(5) 0.40306(16) 0.12028(8) 0.0535(9) Uani . . P
P2 0.37788(5) 0.23918(16) 0.03000(7) 0.0486(9) Uani . . P
P3 0.39574(5) 0.22557(14) 0.17005(7) 0.0418(8) Uani . . P
N1 0.42840(15) 0.3452(4) 0.1809(2) 0.053(3) Uani . . N
N2 0.41949(16) 0.3301(5) 0.0454(2) 0.057(3) Uani . . N
N3 0.36946(15) 0.1703(5) 0.0931(2) 0.049(3) Uani . . N
N4 0.43328(18) 0.5605(5) 0.1070(3) 0.076(4) Uani . . N
N5 0.49759(16) 0.3998(5) 0.1504(3) 0.075(4) Uani . . N
N11 0.42237(14) 0.0981(4) 0.2211(2) 0.044(3) Uani . . N
N12 0.45407(14) 0.1326(4) 0.2862(2) 0.051(3) Uani . . N
N21 0.35819(15) 0.2656(4) 0.2079(2) 0.049(3) Uani . . N
N22 0.33736(17) 0.1642(5) 0.2279(3) 0.059(3) Uani . . N
N31 0.33020(16) 0.3232(6) -0.0181(2) 0.062(4) Uani . . N
N32 0.3316(2) 0.4594(6) -0.0125(3) 0.080(4) Uani . . N
N41 0.37748(15) 0.1240(5) -0.0298(2) 0.056(3) Uani . . N
N42 0.38509(17) -0.0058(5) -0.0103(3) 0.064(4) Uani . . N
C1 0.4688(3) 0.6547(6) 0.1227(4) 0.087(6) Uani . . C
C2 0.5034(3) 0.6122(8) 0.0963(5) 0.108(8) Uani . . C
C3 0.5262(2) 0.4827(9) 0.1280(4) 0.094(6) Uani . . C
C11 0.5036(2) 0.0192(7) 0.3909(4) 0.081(5) Uani . . C
C12 0.46933(19) 0.0208(6) 0.3180(3) 0.056(4) Uani . . C
C13 0.4474(2) -0.0860(6) 0.2761(3) 0.058(4) Uani . . C
C14 0.4177(2) -0.0360(5) 0.2157(3) 0.051(4) Uani . . C
C15 0.3840(2) -0.1065(6) 0.1554(3) 0.070(5) Uani . . C
C21 0.2773(3) 0.1370(10) 0.2736(5) 0.113(8) Uani . . C
C22 0.3077(2) 0.2202(8) 0.2498(3) 0.071(5) Uani . . C
C23 0.3090(3) 0.3559(9) 0.2444(4) 0.087(6) Uani . . C
C24 0.3403(2) 0.3852(7) 0.2167(3) 0.063(4) Uani . . C
C25 0.3534(3) 0.5146(7) 0.1952(4) 0.093(6) Uani . . C
C31 0.2779(4) 0.6399(11) -0.0510(7) 0.177(11) Uani . . C
C32 0.2899(4) 0.4929(10) -0.0462(5) 0.102(7) Uani . . C
C33 0.2612(3) 0.3893(13) -0.0739(4) 0.113(8) Uani . . C
C34 0.2874(2) 0.2765(9) -0.0542(3) 0.074(5) Uani . . C
C35 0.2764(3) 0.1345(11) -0.0660(4) 0.111(7) Uani . . C
C41 0.3958(3) -0.2106(9) -0.0655(4) 0.113(7) Uani . . C
C42 0.3872(2) -0.0646(7) -0.0663(4) 0.073(5) Uani . . C
C43 0.3816(2) 0.0226(8) -0.1213(3) 0.072(5) Uani . . C
C44 0.3760(2) 0.1424(8) -0.0978(3) 0.069(5) Uani . . C
C45 0.3690(3) 0.2754(9) -0.1328(4) 0.094(6) Uani . . C
H1 0.457 0.736 0.101 0.0974 Uiso . . H
H2 0.482 0.668 0.172 0.0974 Uiso . . H
H3 0.491 0.603 0.047 0.1277 Uiso . . H
H4 0.526 0.678 0.108 0.1277 Uiso . . H
H5 0.553 0.501 0.168 0.1010 Uiso . . H
H6 0.534 0.437 0.093 0.1010 Uiso . . H
H11 0.502 0.100 0.414 0.0826 Uiso . . H
H12 0.533 0.009 0.389 0.0826 Uiso . . H
H13 0.498 -0.052 0.416 0.0826 Uiso . . H
H14 0.453 -0.177 0.288 0.0673 Uiso . . H
H15 0.388 -0.199 0.161 0.0780 Uiso . . H
H16 0.387 -0.080 0.112 0.0780 Uiso . . H
H17 0.355 -0.085 0.154 0.0780 Uiso . . H
H21 0.280 0.048 0.261 0.1302 Uiso . . H
H22 0.247 0.166 0.250 0.1302 Uiso . . H
H23 0.285 0.144 0.323 0.1302 Uiso . . H
H24 0.291 0.417 0.258 0.0985 Uiso . . H
H25 0.384 0.534 0.224 0.0999 Uiso . . H
H26 0.350 0.511 0.147 0.0999 Uiso . . H
H27 0.334 0.582 0.201 0.0999 Uiso . . H
H31 0.299 0.689 -0.064 0.1884 Uiso . . H
H32 0.279 0.670 -0.006 0.1884 Uiso . . H
H33 0.249 0.649 -0.086 0.1884 Uiso . . H
H34 0.230 0.393 -0.101 0.1181 Uiso . . H
H35 0.291 0.085 -0.024 0.1179 Uiso . . H
H36 0.285 0.106 -0.103 0.1179 Uiso . . H
H37 0.245 0.126 -0.080 0.1179 Uiso . . H
H41 0.371 -0.251 -0.101 0.1187 Uiso . . H
H42 0.399 -0.245 -0.021 0.1187 Uiso . . H
H43 0.422 -0.226 -0.075 0.1187 Uiso . . H
H44 0.382 0.002 -0.167 0.0833 Uiso . . H
H45 0.378 0.271 -0.172 0.1060 Uiso . . H
H46 0.338 0.302 -0.149 0.1060 Uiso . . H
H47 0.387 0.339 -0.100 0.1060 Uiso . . H
H7 0.509 0.329 0.178 0.0778 Uiso . . H
H8 0.410 0.580 0.068 0.0770 Uiso . . H
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
P1 N1 . . 1.596(5) yes
P1 N2 . . 1.614(5) yes
P1 N4 . . 1.635(5) yes
P1 N5 . . 1.609(5) yes
P2 N2 . . 1.554(5) yes
P2 N3 . . 1.571(4) yes
P2 N31 . . 1.708(5) yes
P2 N41 . . 1.686(5) yes
P3 N1 . . 1.565(4) yes
P3 N3 . . 1.585(4) yes
P3 N11 . . 1.683(4) yes
P3 N21 . . 1.698(5) yes
N4 C1 . . 1.428(9) no
N5 C3 . . 1.436(9) no
N11 N12 . . 1.386(6) no
N11 C14 . . 1.371(7) no
N12 C12 . . 1.310(7) no
N21 N22 . . 1.367(7) no
N21 C24 . . 1.383(8) no
N22 C22 . . 1.317(9) no
N31 N32 . . 1.387(9) no
N31 C34 . . 1.378(9) no
N32 C32 . . 1.302(11) no
N41 N42 . . 1.373(7) no
N41 C44 . . 1.380(7) no
N42 C42 . . 1.311(9) no
C1 C2 . . 1.465(12) no
C2 C3 . . 1.526(13) no
C11 C12 . . 1.486(9) no
C12 C13 . . 1.399(9) no
C13 C14 . . 1.347(8) no
C14 C15 . . 1.487(9) no
C21 C22 . . 1.499(11) no
C22 C23 . . 1.385(12) no
C23 C24 . . 1.351(11) no
C24 C25 . . 1.493(11) no
C31 C32 . . 1.535(14) no
C32 C33 . . 1.375(18) no
C33 C34 . . 1.391(14) no
C34 C35 . . 1.484(13) no
C41 C42 . . 1.508(11) no
C42 C43 . . 1.387(11) no
C43 C44 . . 1.344(11) no
C44 C45 . . 1.506(11) no