#------------------------------------------------------------------------------
#$Date: 2017-03-30 13:48:01 +0300 (Thu, 30 Mar 2017) $
#$Revision: 194623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/21/4342184.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_4342184
loop_
_publ_author_name
'Siddiqui, Mujahuddin M.'
'Mague, Joel T.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
Construction of the First Rhodium(I) Cyclic Pentameric Structure
[Rh(CO)Cl{(\m-N(t)BuP)2(C\\tb CPh)2}]5 Using
(Phenylethynyl)cyclodiphosphazanes.
;
_journal_issue 4
_journal_name_full 'Inorganic chemistry'
_journal_page_first 1200
_journal_page_last 1202
_journal_paper_doi 10.1021/ic5028042
_journal_volume 54
_journal_year 2015
_chemical_formula_moiety 'C24 H28 N2 P2'
_chemical_formula_sum 'C24 H28 N2 P2'
_chemical_formula_weight 406.42
_chemical_name_systematic
;
trans-1,3-Ditert-butyl-2,4-bis(phenylethynyl)
-[1,3,2,4]diazadiphosphetidine
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_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-2014/6
_cell_angle_alpha 90
_cell_angle_beta 92.2390(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.2529(5)
_cell_length_b 9.1433(7)
_cell_length_c 19.0250(14)
_cell_measurement_reflns_used 4815
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 29.17
_cell_measurement_theta_min 2.47
_cell_volume 1086.87(14)
_computing_cell_refinement 'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_collection 'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction 'Bruker SAINT (Bruker-AXS 2009)'
_computing_molecular_graphics 'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material 'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type 'Bruker Smart APEX CCD'
_diffrn_measurement_method '\f and \w scans'
_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 0.0407
_diffrn_reflns_av_unetI/netI 0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 5074
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full 29.000
_diffrn_reflns_theta_max 29.165
_diffrn_reflns_theta_min 2.143
_exptl_absorpt_coefficient_mu 0.212
_exptl_absorpt_correction_T_max 0.97
_exptl_absorpt_correction_T_min 0.75
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'TWINABS (Sheldrick, 2008b)'
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.242
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 432
_exptl_crystal_size_max 0.180
_exptl_crystal_size_mid 0.180
_exptl_crystal_size_min 0.160
_exptl_transmission_factor_max 0.967
_exptl_transmission_factor_min 0.753
_refine_diff_density_max 0.379
_refine_diff_density_min -0.306
_refine_diff_density_rms 0.056
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.129
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 131
_refine_ls_number_reflns 5074
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.129
_refine_ls_R_factor_all 0.0415
_refine_ls_R_factor_gt 0.0386
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+1.4138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0990
_refine_ls_wR_factor_ref 0.1018
_reflns_Friedel_coverage 0.000
_reflns_number_gt 4778
_reflns_number_total 5074
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ic5028042_si_002.cif
_cod_data_source_block MSB480_0m
_cod_depositor_comments
;
Balancing the opening and closing italics markup tags ("", "")
in the _chemical_name_systematic data item value.
Antanas Vaitkus,
2017-03-30
Adding full bibliography for 4342183--4342185.cif.
;
_cod_database_code 4342184
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.963
_shelx_estimated_absorpt_t_max 0.967
_shelxl_version_number 2014/6
_shelx_res_file
;
TITL MSB480_0m in P2(1)/c
CELL 0.71073 6.2529 9.1433 19.0250 90.000 92.239 90.000
ZERR 2.00 0.0005 0.0007 0.0014 0.000 0.001 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N P
UNIT 48 56 4 4
L.S. 4 0 2389
BOND $H
ACTA 58
FMAP 2
PLAN 5
SIZE 0.16 0.18 0.18
TEMP -173
WGHT 0.053600 1.413800
BASF 0.36524
FVAR 0.90663
MOLE 1
P1 4 0.194378 0.448991 0.999775 11.00000 0.01412 0.01218 =
0.01310 -0.00036 0.00220 0.00150
N1 3 -0.048030 0.406525 1.034502 11.00000 0.01429 0.01153 =
0.01453 0.00140 0.00378 0.00138
C1 1 -0.128887 0.264192 1.058773 11.00000 0.01875 0.01137 =
0.01726 0.00046 0.00318 -0.00136
C2 1 0.062110 0.177883 1.089736 11.00000 0.02484 0.01522 =
0.02494 0.00450 0.00427 0.00250
AFIX 137
H2A 2 0.164917 0.160509 1.053061 11.00000 -1.50000
H2B 2 0.012390 0.083959 1.107785 11.00000 -1.50000
H2C 2 0.131354 0.233900 1.128195 11.00000 -1.50000
AFIX 0
C3 1 -0.238320 0.179770 0.997782 11.00000 0.02662 0.01913 =
0.02575 -0.00697 0.00180 -0.00514
AFIX 137
H3A 2 -0.357043 0.237960 0.977521 11.00000 -1.50000
H3B 2 -0.293389 0.086771 1.015206 11.00000 -1.50000
H3C 2 -0.134511 0.160590 0.961617 11.00000 -1.50000
AFIX 0
C4 1 -0.291382 0.292980 1.115071 11.00000 0.02149 0.01811 =
0.02024 0.00266 0.00659 -0.00165
AFIX 137
H4A 2 -0.222036 0.346711 1.154275 11.00000 -1.50000
H4B 2 -0.346071 0.199626 1.132199 11.00000 -1.50000
H4C 2 -0.410277 0.351069 1.094854 11.00000 -1.50000
AFIX 0
C5 1 0.210701 0.328754 0.924791 11.00000 0.01644 0.01599 =
0.01695 0.00130 0.00296 0.00252
C6 1 0.248366 0.241535 0.879280 11.00000 0.01696 0.01378 =
0.01761 0.00241 0.00349 0.00012
C7 1 0.286882 0.140345 0.823130 11.00000 0.01872 0.01098 =
0.01592 0.00091 0.00511 -0.00051
C8 1 0.123363 0.107453 0.773349 11.00000 0.01928 0.01801 =
0.02075 -0.00094 0.00289 0.00234
AFIX 43
H8 2 -0.013913 0.150654 0.777047 11.00000 -1.20000
AFIX 0
C9 1 0.161368 0.011697 0.718497 11.00000 0.02648 0.02024 =
0.01983 -0.00406 -0.00234 0.00091
AFIX 43
H9 2 0.049725 -0.011280 0.685015 11.00000 -1.20000
AFIX 0
C10 1 0.362360 -0.050326 0.712645 11.00000 0.03115 0.01444 =
0.01729 -0.00282 0.00652 0.00204
AFIX 43
H10 2 0.388726 -0.114264 0.674588 11.00000 -1.20000
AFIX 0
C11 1 0.525192 -0.019430 0.762130 11.00000 0.02086 0.01796 =
0.02063 -0.00091 0.00724 0.00188
AFIX 43
H11 2 0.662026 -0.063114 0.758122 11.00000 -1.20000
AFIX 0
C12 1 0.488505 0.075078 0.817405 11.00000 0.01843 0.01487 =
0.01837 -0.00041 0.00350 -0.00040
AFIX 43
H12 2 0.599865 0.095599 0.851371 11.00000 -1.20000
AFIX 0
HKLF 5
REM MSB480_0m in P2(1)/c
REM R1 = 0.0386 for 4778 Fo > 4sig(Fo) and 0.0415 for all 5074 data
REM 131 parameters refined using 0 restraints
END
WGHT 0.0536 1.4137
REM Highest difference peak 0.379, deepest hole -0.306, 1-sigma level 0.056
Q1 1 0.0609 0.4277 1.0255 11.00000 0.05 0.38
Q2 1 0.3276 0.4557 0.9916 11.00000 0.05 0.34
Q3 1 0.2731 0.0011 0.7103 11.00000 0.05 0.31
Q4 1 -0.2125 0.2831 1.0841 11.00000 0.05 0.31
Q5 1 0.2519 -0.0328 0.7233 11.00000 0.05 0.31
;
_shelx_res_checksum 95884
_shelx_hkl_file
;
1 0 0 1171.17 25.9152 1
1 0 0 671.324 15.2024 2
1 0 0 1761.79 40.6518 -2
1 0 0 1761.79 40.6518 1
2 0 0 1851.84 30.0359 1
2 0 0 1056.04 17.7684 2
3 0 0 655.706 8.50130 2
3 0 0 1155.32 20.1107 1
4 0 0 143.380 2.89642 2
4 0 0 242.592 4.18011 1
5 0 0 36.9516 2.19586 1
5 0 0 21.4943 1.81313 2
6 0 0 54.7050 2.83203 1
6 0 0 33.6410 2.28055 2
7 0 0 135.181 6.81869 1
7 0 0 79.9572 5.04996 2
-8 0 2 189.490 8.82579 -2
8 0 0 189.490 8.82579 1
0 1 0 0.27584 0.33675 1
1 1 0 87.7342 1.76524 2
1 1 0 155.924 2.65392 1
1 1 0 233.508 6.13890 -2
1 1 0 233.508 6.13890 1
2 1 0 407.628 4.55505 1
2 1 0 229.953 2.66028 2
3 1 0 82.7274 1.76315 2
3 1 0 146.995 3.01802 1
-3 1 1 241.981 6.87794 -2
3 1 0 241.981 6.87794 1
-4 1 1 130.497 2.24103 -2
4 1 0 130.497 2.24103 1
-5 1 1 81.6764 2.39830 -2
5 1 0 81.6764 2.39830 1
5 1 0 20.5869 1.48879 2
6 1 0 16.8100 1.34669 2
-6 1 1 40.7175 3.72846 -2
6 1 0 40.7175 3.72846 1
6 1 0 32.6680 1.63345 1
7 1 0 6.52447 1.97769 2
7 1 0 10.0102 1.09578 1
-7 1 2 8.20514 3.34071 -2
7 1 0 8.20514 3.34071 1
-8 1 2 18.6431 1.49696 -2
8 1 0 18.6431 1.49696 1
0 2 0 357.549 5.25415 -2
0 2 0 357.549 5.25415 1
1 2 0 167.397 2.23610 2
1 2 0 293.363 3.47450 1
2 2 0 677.465 7.78315 1
2 2 0 382.914 4.39649 2
3 2 0 580.966 7.07463 1
3 2 0 332.464 6.13632 2
-3 2 1 766.834 14.3261 -2
3 2 0 766.834 14.3261 1
-4 2 1 647.991 9.65151 -2
4 2 0 647.991 9.65151 1
-5 2 1 228.164 4.63233 -2
5 2 0 228.164 4.63233 1
6 2 0 404.682 11.3057 1
6 2 0 223.692 7.82383 2
-6 2 1 437.577 16.1738 -2
6 2 0 437.577 16.1738 1
7 2 0 69.0384 5.53888 2
-7 2 2 159.519 12.1741 -2
7 2 0 159.519 12.1741 1
7 2 0 122.797 7.68159 1
-8 2 2 148.256 8.89235 -2
8 2 0 148.256 8.89235 1
0 3 0 -0.1097 0.36175 1
1 3 0 950.743 9.14508 1
1 3 0 542.120 5.39378 2
2 3 0 298.150 3.74519 2
2 3 0 540.655 6.26869 1
3 3 0 103.936 1.98333 1
3 3 0 61.2665 1.42287 2
-3 3 1 111.952 4.48418 -2
3 3 0 111.952 4.48418 1
-4 3 1 468.304 7.03883 -2
4 3 0 468.304 7.03883 1
-5 3 1 152.469 3.66067 -2
5 3 0 152.469 3.66067 1
6 3 0 69.5257 3.17532 1
6 3 0 40.6905 2.41450 2
-6 3 1 84.3267 8.46113 -2
6 3 0 84.3267 8.46113 1
7 3 0 52.6610 5.26550 1
-7 3 2 71.6763 8.00348 -2
7 3 0 71.6763 8.00348 1
0 4 0 130.905 2.55415 -2
0 4 0 130.905 2.55415 1
1 4 0 40.8666 1.01722 2
1 4 0 66.2874 1.40284 1
1 4 0 107.307 7.67929 -2
1 4 0 107.307 7.67929 1
2 4 0 84.7305 1.35071 2
2 4 0 148.651 1.94411 1
3 4 0 158.189 3.00412 2
-3 4 1 307.326 8.98961 -2
3 4 0 307.326 8.98961 1
3 4 0 278.153 4.69428 1
-4 4 1 83.0773 2.15920 -2
4 4 0 83.0773 2.15920 1
-5 4 1 44.5305 1.54078 -2
5 4 0 44.5305 1.54078 1
-6 4 1 32.5764 3.91756 -2
6 4 0 32.5764 3.91756 1
6 4 0 22.3653 2.15532 1
6 4 0 15.4776 1.25956 2
-7 4 2 36.2873 6.30742 -2
7 4 0 36.2873 6.30742 1
7 4 0 -0.7412 1.10719 1
-8 4 2 10.1324 2.19794 -2
8 4 0 10.1324 2.19794 1
0 5 0 0.30642 0.37437 1
1 5 0 110.688 2.13728 1
1 5 0 166.305 7.64895 -2
1 5 0 166.305 7.64895 1
1 5 0 59.8699 1.50573 2
2 5 0 75.5651 1.55513 2
2 5 0 131.679 2.18001 1
3 5 0 176.576 4.13291 2
3 5 0 294.518 5.87807 1
-3 5 1 349.706 10.3163 -2
3 5 0 349.706 10.3163 1
-4 5 1 726.082 9.74015 -2
4 5 0 726.082 9.74015 1
-5 5 1 39.1901 1.89338 -2
5 5 0 39.1901 1.89338 1
6 5 0 65.5692 2.85859 2
6 5 0 115.407 3.79346 1
-6 5 1 178.605 9.62093 -2
6 5 0 178.605 9.62093 1
7 5 0 65.6611 2.79125 1
7 5 0 51.3480 7.11065 2
-7 5 2 56.4059 7.42937 -2
7 5 0 56.4059 7.42937 1
0 6 0 98.8242 2.77673 -2
0 6 0 98.8242 2.77673 1
1 6 0 9.26351 0.81309 1
1 6 0 4.65867 0.62599 2
1 6 0 14.7538 1.89253 -2
1 6 0 14.7538 1.89253 1
2 6 0 30.9941 1.28693 1
2 6 0 18.1195 1.01894 2
3 6 0 1.32454 0.75058 2
3 6 0 4.50721 0.86741 1
-3 6 1 32.5705 2.68452 -2
3 6 0 32.5705 2.68452 1
-4 6 1 255.383 4.86535 -2
4 6 0 255.383 4.86535 1
-5 6 1 2.38104 0.88344 -2
5 6 0 2.38104 0.88344 1
-6 6 1 93.2975 4.26033 -2
6 6 0 93.2975 4.26033 1
6 6 0 6.70880 1.12400 2
6 6 0 7.57934 1.08446 1
7 6 0 2.15254 0.98014 1
7 6 0 -0.0952 2.20537 2
-7 6 2 10.4587 1.47545 -2
7 6 0 10.4587 1.47545 1
0 7 0 -0.1606 0.58350 1
1 7 0 158.691 5.01686 -2
1 7 0 158.691 5.01686 1
1 7 0 107.952 3.06318 1
1 7 0 56.8186 2.13300 2
2 7 0 212.783 4.12101 2
2 7 0 370.844 6.21410 1
-3 7 1 21.3338 2.50639 -2
3 7 0 21.3338 2.50639 1
3 7 0 13.5664 1.54399 2
3 7 0 21.2911 1.79873 1
-4 7 1 148.779 3.95646 -2
4 7 0 148.779 3.95646 1
-5 7 1 31.8046 1.88328 -2
5 7 0 31.8046 1.88328 1
-6 7 1 152.000 9.10965 -2
6 7 0 152.000 9.10965 1
6 7 0 150.556 5.00763 1
6 7 0 88.1865 4.04688 2
0 8 0 366.220 8.40425 -2
0 8 0 366.220 8.40425 1
1 8 0 0.07539 1.23310 -2
1 8 0 0.07539 1.23310 1
1 8 0 0.26693 0.98189 2
1 8 0 1.01279 1.02370 1
2 8 0 55.6542 2.22170 1
2 8 0 29.7978 1.66238 2
3 8 0 23.0952 2.22836 1
-3 8 1 72.8679 4.33468 -2
3 8 0 72.8679 4.33468 1
3 8 0 22.3517 2.09665 2
-4 8 1 60.9494 2.96261 -2
4 8 0 60.9494 2.96261 1
-5 8 1 182.742 5.02706 -2
5 8 0 182.742 5.02706 1
6 8 0 11.4906 1.04894 2
6 8 0 21.8101 1.67747 1
-6 8 1 41.9758 4.19577 -2
6 8 0 41.9758 4.19577 1
0 9 0 0.41657 0.75539 1
1 9 0 296.625 6.78322 -2
1 9 0 296.625 6.78322 1
1 9 0 173.027 11.2835 2
1 9 0 250.596 14.1886 1
2 9 0 1.61367 0.65389 2
2 9 0 3.70804 0.83761 1
3 9 0 100.641 4.73250 2
-3 9 1 233.932 6.87608 -2
3 9 0 233.932 6.87608 1
3 9 0 159.279 6.10937 1
-4 9 1 9.80746 1.36064 -2
4 9 0 9.80746 1.36064 1
-5 9 1 203.980 6.03801 -2
5 9 0 203.980 6.03801 1
0 10 0 239.616 9.54832 -2
0 10 0 239.616 9.54832 1
1 10 0 3.71499 1.11675 -2
1 10 0 3.71499 1.11675 1
2 10 0 288.949 6.87563 1
2 10 0 169.343 4.95897 2
-3 10 1 85.7733 3.03791 -2
3 10 0 85.7733 3.03791 1
3 10 0 49.5095 5.91698 2
-4 10 1 54.2912 2.95741 -2
4 10 0 54.2912 2.95741 1
-5 10 1 153.894 14.9781 -2
5 10 0 153.894 14.9781 1
0 11 0 1.33061 1.24574 1
1 11 0 68.8123 3.14315 -2
1 11 0 68.8123 3.14315 1
2 11 0 1.12331 0.79572 1
2 11 0 0.81876 0.78366 2
-3 11 1 195.276 6.86699 -2
3 11 0 195.276 6.86699 1
0 12 0 -0.5338 1.28257 -2
0 12 0 -0.5338 1.28257 1
1 12 0 15.8110 2.15226 -2
1 12 0 15.8110 2.15226 1
2 12 0 67.4600 5.11128 1
2 12 0 42.0225 3.35988 2
-8 0 1 -0.8584 1.22437 1
-7 0 1 -1.4564 0.79547 1
-7 0 1 -1.0129 0.75782 2
-6 0 1 -0.3786 0.60132 2
-6 0 1 0.05445 0.79760 1
-3 0 1 0.23878 0.92859 2
-3 0 1 0.70507 0.29073 1
-2 0 1 0.11995 0.43634 2
-2 0 1 0.11861 0.17597 1
-1 0 1 0.16725 0.19871 1
-1 0 1 0.31344 0.50507 2
1 0 1 0.52003 0.45621 1
1 0 1 0.21688 0.18840 2
2 0 1 0.36118 0.23132 2
2 0 1 0.19565 0.48953 1
3 0 1 -0.1318 0.27646 2
3 0 1 0.70904 0.74538 1
6 0 1 -0.7242 0.59680 1
6 0 1 -0.0449 0.69106 2
7 0 1 5.49163 3.51769 1
8 0 1 -0.0544 1.06079 1
-8 1 1 154.089 5.41028 -2
-8 1 1 154.089 5.41028 1
-7 1 1 90.6493 3.69705 2
-7 1 1 152.166 5.19940 1
-7 1 1 247.766 12.5998 -2
-7 1 1 247.766 12.5998 1
-6 1 1 28.0842 1.61307 1
6 1 0 38.1907 5.27972 -2
-6 1 1 38.1907 5.27972 1
-6 1 1 16.6387 1.27862 2
5 1 0 117.905 3.19008 -2
-5 1 1 117.905 3.19008 1
4 1 0 72.1689 1.67482 -2
-4 1 1 72.1689 1.67482 1
-3 1 1 95.0475 2.25253 2
3 1 0 258.954 7.21393 -2
-3 1 1 258.954 7.21393 1
-3 1 1 164.260 2.80747 1
-2 1 1 205.565 2.50346 1
-2 1 1 117.211 1.80247 2
-1 1 1 1594.88 20.3733 2
-1 1 1 2758.35 26.5409 1
0 1 1 2669.12 25.8478 -2
0 1 1 2669.12 25.8478 1
1 1 1 -0.0495 0.19273 2
1 1 1 0.37522 0.31983 1
-1 1 1 1525.37 33.9042 -2
1 1 1 1525.37 33.9042 1
2 1 1 316.420 3.76196 2
2 1 1 560.253 6.02852 1
-3 1 2 437.812 10.5401 -2
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;
_shelx_hkl_checksum 27935
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
P1 P 0.19438(19) 0.44899(13) 0.99977(6) 0.0131(3) Uani 1 1 d . .
N1 N -0.0480(6) 0.4065(4) 1.0345(2) 0.0134(8) Uani 1 1 d . .
C1 C -0.1289(8) 0.2642(5) 1.0588(3) 0.0157(9) Uani 1 1 d . .
C2 C 0.0621(9) 0.1779(6) 1.0897(3) 0.0216(11) Uani 1 1 d . .
H2A H 0.1649 0.1605 1.0531 0.032 Uiso 1 1 calc R U
H2B H 0.0124 0.0840 1.1078 0.032 Uiso 1 1 calc R U
H2C H 0.1314 0.2339 1.1282 0.032 Uiso 1 1 calc R U
C3 C -0.2383(9) 0.1798(6) 0.9978(3) 0.0238(11) Uani 1 1 d . .
H3A H -0.3570 0.2380 0.9775 0.036 Uiso 1 1 calc R U
H3B H -0.2934 0.0868 1.0152 0.036 Uiso 1 1 calc R U
H3C H -0.1345 0.1606 0.9616 0.036 Uiso 1 1 calc R U
C4 C -0.2914(8) 0.2930(6) 1.1151(3) 0.0198(10) Uani 1 1 d . .
H4A H -0.2220 0.3467 1.1543 0.030 Uiso 1 1 calc R U
H4B H -0.3461 0.1996 1.1322 0.030 Uiso 1 1 calc R U
H4C H -0.4103 0.3511 1.0949 0.030 Uiso 1 1 calc R U
C5 C 0.2107(8) 0.3288(5) 0.9248(3) 0.0164(9) Uani 1 1 d . .
C6 C 0.2484(8) 0.2415(5) 0.8793(3) 0.0160(9) Uani 1 1 d . .
C7 C 0.2869(8) 0.1403(5) 0.8231(3) 0.0151(9) Uani 1 1 d . .
C8 C 0.1234(8) 0.1075(5) 0.7733(3) 0.0193(10) Uani 1 1 d . .
H8 H -0.0139 0.1507 0.7770 0.023 Uiso 1 1 calc R U
C9 C 0.1614(9) 0.0117(6) 0.7185(3) 0.0223(11) Uani 1 1 d . .
H9 H 0.0497 -0.0113 0.6850 0.027 Uiso 1 1 calc R U
C10 C 0.3624(9) -0.0503(5) 0.7126(3) 0.0208(10) Uani 1 1 d . .
H10 H 0.3887 -0.1143 0.6746 0.025 Uiso 1 1 calc R U
C11 C 0.5252(8) -0.0194(5) 0.7621(3) 0.0196(10) Uani 1 1 d . .
H11 H 0.6620 -0.0631 0.7581 0.024 Uiso 1 1 calc R U
C12 C 0.4885(8) 0.0751(5) 0.8174(3) 0.0172(10) Uani 1 1 d . .
H12 H 0.5999 0.0956 0.8514 0.021 Uiso 1 1 calc R U
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0141(5) 0.0122(5) 0.0131(6) -0.0004(4) 0.0022(4) 0.0015(4)
N1 0.0143(17) 0.0115(17) 0.015(2) 0.0014(14) 0.0038(14) 0.0014(14)
C1 0.019(2) 0.011(2) 0.017(2) 0.0005(17) 0.0032(18) -0.0014(17)
C2 0.025(2) 0.015(2) 0.025(3) 0.0045(19) 0.004(2) 0.0025(19)
C3 0.027(3) 0.019(2) 0.026(3) -0.007(2) 0.002(2) -0.0051(19)
C4 0.021(2) 0.018(2) 0.020(2) 0.0027(19) 0.0066(19) -0.0017(19)
C5 0.016(2) 0.016(2) 0.017(2) 0.0013(17) 0.0030(18) 0.0025(17)
C6 0.017(2) 0.014(2) 0.018(2) 0.0024(17) 0.0035(18) 0.0001(17)
C7 0.019(2) 0.011(2) 0.016(2) 0.0009(17) 0.0051(17) -0.0005(17)
C8 0.019(2) 0.018(2) 0.021(3) -0.0009(19) 0.0029(19) 0.0023(18)
C9 0.026(3) 0.020(2) 0.020(3) -0.004(2) -0.002(2) 0.001(2)
C10 0.031(3) 0.014(2) 0.017(2) -0.0028(18) 0.0065(19) 0.002(2)
C11 0.021(2) 0.018(2) 0.021(3) -0.0009(19) 0.0072(19) 0.0019(18)
C12 0.018(2) 0.015(2) 0.018(2) -0.0004(18) 0.0035(18) -0.0004(18)
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'
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
N1 P1 N1 81.7(2) 3_567 .
N1 P1 C5 102.3(2) 3_567 .
N1 P1 C5 104.1(2) . .
N1 P1 P1 40.85(14) 3_567 3_567
N1 P1 P1 40.83(13) . 3_567
C5 P1 P1 107.58(17) . 3_567
C1 N1 P1 127.7(3) . 3_567
C1 N1 P1 129.5(3) . .
P1 N1 P1 98.3(2) 3_567 .
N1 C1 C4 108.2(4) . .
N1 C1 C2 107.7(4) . .
C4 C1 C2 110.5(4) . .
N1 C1 C3 110.8(4) . .
C4 C1 C3 109.2(4) . .
C2 C1 C3 110.5(4) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 P1 170.7(5) . .
C5 C6 C7 177.7(5) . .
C8 C7 C12 119.4(4) . .
C8 C7 C6 120.1(4) . .
C12 C7 C6 120.5(5) . .
C9 C8 C7 120.1(5) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 120.0(5) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.3(5) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 120.1(5) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C7 120.0(5) . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.721(4) 3_567
P1 N1 1.721(4) .
P1 C5 1.807(5) .
P1 P1 2.604(2) 3_567
N1 C1 1.477(6) .
N1 P1 1.721(4) 3_567
C1 C4 1.528(7) .
C1 C2 1.530(7) .
C1 C3 1.532(7) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.207(7) .
C6 C7 1.441(7) .
C7 C8 1.399(7) .
C7 C12 1.403(6) .
C8 C9 1.390(7) .
C8 H8 0.9500 .
C9 C10 1.387(7) .
C9 H9 0.9500 .
C10 C11 1.388(8) .
C10 H10 0.9500 .
C11 C12 1.387(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .