#------------------------------------------------------------------------------
#$Date: 2023-11-01 05:25:36 +0200 (Wed, 01 Nov 2023) $
#$Revision: 287195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1570230
loop_
_publ_author_name
'Herbst-Irmer, Regine'
'Wang, Xiaobai'
'Haberstock, Laura'
'Köhne, Ingo'
'Oswald, Rainer'
'Behler, Jörg'
'Stalke, Dietmar'
_publ_section_title
;
 A new polymorph of white phosphorus at ambient conditions
;
_journal_coeditor_code           LT5062
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_page_first              766
_journal_page_last               771
_journal_paper_doi               10.1107/S2052252523009247
_journal_volume                  10
_journal_year                    2023
_chemical_formula_sum            P4
_chemical_formula_weight         123.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            116
_cell_length_a                   18.302(2)
_cell_length_b                   18.302(2)
_cell_length_c                   36.441(3)
_cell_measurement_reflns_used    2191
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.571
_cell_measurement_theta_min      3.5645
_cell_volume                     12206(2)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.40A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            52805
_diffrn_reflns_point_group_measured_fraction_full 0.534
_diffrn_reflns_point_group_measured_fraction_max 0.534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.897
_diffrn_reflns_theta_min         1.670
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.745294
_exptl_absorpt_correction_T_min  0.548074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS 2012/1: M. Sevvana, M. Ruf, I. Uson, G. M. Sheldrick,
R. Herbst-Irmer, Acta Crystallogr. 2019, D75, 1040-1050.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       needle
_exptl_crystal_F_000             6960
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         12639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0363
_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/[σ²(Fo²)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                11974
_reflns_number_total             12639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lt5062.cif
_cod_data_source_block           twin5
_cod_database_code               1570230
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.68177(18) 0.42353(17) 0.55252(7) 0.0403(7) Uani 1 1 d . . . . .
P1 P 0.74685(16) 0.36490(17) 0.51248(8) 0.0386(7) Uani 1 1 d . . . . .
P3 P 0.63485(16) 0.33071(15) 0.52337(8) 0.0362(6) Uani 1 1 d . . . . .
P4 P 0.65595(17) 0.43267(17) 0.49444(7) 0.0383(7) Uani 1 1 d . . . . .
P5 P 0.54742(15) 0.42321(19) 0.40569(8) 0.0409(7) Uani 1 1 d . . . . .
P6 P 0.48195(15) 0.36781(18) 0.44772(7) 0.0365(7) Uani 1 1 d . . . . .
P7 P 0.44171(16) 0.37502(16) 0.39158(7) 0.0337(6) Uani 1 1 d . . . . .
P8 P 0.44664(17) 0.47313(17) 0.42561(8) 0.0393(7) Uani 1 1 d . . . . .
P9 P 0.53440(15) 0.58501(19) 0.34372(8) 0.0429(8) Uani 1 1 d . . . . .
P10 P 0.44931(19) 0.51946(15) 0.31800(8) 0.0387(7) Uani 1 1 d . . . . .
P11 P 0.46307(15) 0.63425(15) 0.30285(7) 0.0294(6) Uani 1 1 d . . . . .
P12 P 0.42101(17) 0.60595(18) 0.35669(7) 0.0385(7) Uani 1 1 d . . . . .
P13 P 0.49812(16) 0.13866(18) 0.51577(8) 0.0416(7) Uani 1 1 d . . . . .
P14 P 0.4353(3) 0.23715(17) 0.52480(10) 0.0670(12) Uani 1 1 d . . . . .
P15 P 0.40267(18) 0.13581(19) 0.54999(9) 0.0505(8) Uani 1 1 d . . . . .
P16 P 0.49789(17) 0.1915(2) 0.56946(8) 0.0474(8) Uani 1 1 d . . . . .
P17 P 0.46941(15) 0.43406(16) 0.54670(8) 0.0358(6) Uani 1 1 d . . . . .
P18 P 0.40472(17) 0.52269(18) 0.52336(8) 0.0410(7) Uani 1 1 d . . . . .
P19 P 0.35190(16) 0.42164(17) 0.54120(8) 0.0412(7) Uani 1 1 d . . . . .
P20 P 0.39628(17) 0.49658(16) 0.58154(7) 0.0375(7) Uani 1 1 d . . . . .
P21 P 0.58186(17) 0.58978(17) 0.57495(8) 0.0431(7) Uani 1 1 d . . . . .
P22 P 0.66719(15) 0.60208(17) 0.61597(7) 0.0343(6) Uani 1 1 d . . . . .
P23 P 0.61051(19) 0.69799(15) 0.59494(9) 0.0447(7) Uani 1 1 d . . . . .
P24 P 0.55370(16) 0.6220(2) 0.63064(8) 0.0467(8) Uani 1 1 d . . . . .
P25 P 0.55714(17) 0.41683(17) 0.64453(8) 0.0392(7) Uani 1 1 d . . . . .
P26 P 0.60626(19) 0.31182(17) 0.63044(8) 0.0454(7) Uani 1 1 d . . . . .
P27 P 0.67426(16) 0.40223(19) 0.64962(8) 0.0423(7) Uani 1 1 d . . . . .
P28 P 0.60062(17) 0.34706(17) 0.68746(7) 0.0399(7) Uani 1 1 d . . . . .
P29 P 0.37721(16) 0.30823(16) 0.62703(7) 0.0358(6) Uani 1 1 d . . . . .
P30 P 0.34752(17) 0.19799(15) 0.64432(7) 0.0353(6) Uani 1 1 d . . . . .
P31 P 0.41800(15) 0.26538(15) 0.67917(7) 0.0324(6) Uani 1 1 d . . . . .
P32 P 0.30266(16) 0.29233(18) 0.67317(8) 0.0402(7) Uani 1 1 d . . . . .
P33 P 0.67379(18) 0.5952(2) 0.76895(8) 0.0466(8) Uani 1 1 d . . . . .
P34 P 0.70161(18) 0.60333(17) 0.71098(8) 0.0388(7) Uani 1 1 d . . . . .
P35 P 0.61043(17) 0.53554(15) 0.72848(8) 0.0398(7) Uani 1 1 d . . . . .
P36 P 0.60126(19) 0.65370(15) 0.73176(9) 0.0429(7) Uani 1 1 d . . . . .
P37 P 0.47806(16) 0.05387(18) 0.66609(9) 0.0444(8) Uani 1 1 d . . . . .
P38 P 0.5789(2) 0.1035(2) 0.64915(9) 0.0617(11) Uani 1 1 d . . . . .
P39 P 0.5807(2) 0.00991(17) 0.68526(9) 0.0489(8) Uani 1 1 d . . . . .
P40 P 0.54415(18) 0.11571(19) 0.70522(8) 0.0443(8) Uani 1 1 d . . . . .
P41 P 0.17607(16) 0.69538(18) 0.32990(7) 0.0396(7) Uani 1 1 d . . . . .
P42 P 0.19039(16) 0.67100(16) 0.27197(6) 0.0331(6) Uani 1 1 d . . . . .
P43 P 0.28089(15) 0.71504(16) 0.30399(8) 0.0354(6) Uani 1 1 d . . . . .
P44 P 0.24440(17) 0.60284(15) 0.31298(9) 0.0391(7) Uani 1 1 d . . . . .
P45 P 0.23686(18) 0.3131(2) 0.28912(9) 0.0482(8) Uani 1 1 d . . . . .
P46 P 0.35295(16) 0.33174(17) 0.29714(8) 0.0370(6) Uani 1 1 d . . . . .
P47 P 0.27413(18) 0.39696(16) 0.32792(10) 0.0457(8) Uani 1 1 d . . . . .
P48 P 0.28857(17) 0.28106(17) 0.34044(8) 0.0390(7) Uani 1 1 d . . . . .
P49 P 0.73488(16) 0.5918(2) 0.24454(10) 0.0531(9) Uani 1 1 d . . . . .
P50 P 0.6338(2) 0.54279(18) 0.26300(9) 0.0541(9) Uani 1 1 d . . . . .
P51 P 0.6315(2) 0.63807(17) 0.22816(9) 0.0462(8) Uani 1 1 d . . . . .
P52 P 0.66644(17) 0.53278(17) 0.20590(8) 0.0389(7) Uani 1 1 d . . . . .
P53 P 0.48855(18) 0.91299(17) 0.35195(9) 0.0436(7) Uani 1 1 d . . . . .
P54 P 0.44309(19) 0.80410(18) 0.34800(9) 0.0504(9) Uani 1 1 d . . . . .
P55 P 0.37444(16) 0.89481(17) 0.36506(8) 0.0390(7) Uani 1 1 d . . . . .
P56 P 0.45829(17) 0.8540(2) 0.40118(7) 0.0446(8) Uani 1 1 d . . . . .
P57 P 0.56281(18) 0.68308(16) 0.43163(7) 0.0391(7) Uani 1 1 d . . . . .
P58 P 0.64675(15) 0.67716(16) 0.47360(9) 0.0393(7) Uani 1 1 d . . . . .
P59 P 0.53698(17) 0.71126(16) 0.48800(8) 0.0375(7) Uani 1 1 d . . . . .
P60 P 0.55836(16) 0.59736(14) 0.47307(8) 0.0364(6) Uani 1 1 d . . . . .
P61 P 0.54742(17) 0.88270(17) 0.54566(8) 0.0391(7) Uani 1 1 d . . . . .
P62 P 0.58727(17) 0.98685(16) 0.56687(9) 0.0434(8) Uani 1 1 d . . . . .
P63 P 0.5619(2) 0.89806(18) 0.60414(8) 0.0531(9) Uani 1 1 d . . . . .
P64 P 0.47540(16) 0.95585(18) 0.57609(9) 0.0416(7) Uani 1 1 d . . . . .
P65 P 0.35203(16) 0.66028(17) 0.45248(7) 0.0365(6) Uani 1 1 d . . . . .
P66 P 0.26392(16) 0.61667(15) 0.41854(7) 0.0341(6) Uani 1 1 d . . . . .
P67 P 0.30206(14) 0.72835(13) 0.41007(6) 0.0261(5) Uani 1 1 d . . . . .
P68 P 0.24110(17) 0.70134(17) 0.45933(7) 0.0386(7) Uani 1 1 d . . . . .
P69 P 0.87726(17) 0.64293(15) 0.50906(7) 0.0350(6) Uani 1 1 d . . . . .
P70 P 0.88837(17) 0.52717(15) 0.52227(8) 0.0403(7) Uani 1 1 d . . . . .
P71 P 0.78957(16) 0.58647(17) 0.53752(7) 0.0369(7) Uani 1 1 d . . . . .
P72 P 0.81149(16) 0.56144(16) 0.47995(7) 0.0345(6) Uani 1 1 d . . . . .
P73 P 0.20487(15) 0.55520(16) 0.52229(7) 0.0339(6) Uani 1 1 d . . . . .
P74 P 0.10164(17) 0.51003(16) 0.54074(8) 0.0379(7) Uani 1 1 d . . . . .
P75 P 0.12320(17) 0.62625(14) 0.54671(8) 0.0369(7) Uani 1 1 d . . . . .
P76 P 0.18145(18) 0.54816(16) 0.58104(7) 0.0392(7) Uani 1 1 d . . . . .
P77 P 0.42122(17) 0.72448(19) 0.56798(9) 0.0468(8) Uani 1 1 d . . . . .
P78 P 0.3070(2) 0.7105(2) 0.55787(9) 0.0533(9) Uani 1 1 d . . . . .
P79 P 0.3440(2) 0.79491(15) 0.59508(8) 0.0476(8) Uani 1 1 d . . . . .
P80 P 0.35289(17) 0.68012(15) 0.61066(7) 0.0357(6) Uani 1 1 d . . . . .
P81 P 0.71511(16) 0.25520(17) 0.42804(8) 0.0390(7) Uani 1 1 d . . . . .
P82 P 0.60456(16) 0.21580(19) 0.43742(8) 0.0429(7) Uani 1 1 d . . . . .
P83 P 0.6836(2) 0.14935(16) 0.40738(9) 0.0464(8) Uani 1 1 d . . . . .
P84 P 0.63880(19) 0.2481(2) 0.38226(8) 0.0487(8) Uani 1 1 d . . . . .
P85 P 0.40694(17) 0.45836(15) 0.70896(8) 0.0391(7) Uani 1 1 d . . . . .
P86 P 0.32527(16) 0.50228(16) 0.67092(7) 0.0355(6) Uani 1 1 d . . . . .
P87 P 0.40635(15) 0.57478(15) 0.69538(7) 0.0337(6) Uani 1 1 d . . . . .
P88 P 0.32015(15) 0.52895(16) 0.72931(6) 0.0305(6) Uani 1 1 d . . . . .
P89 P 0.15416(16) 0.41462(16) 0.72445(8) 0.0374(7) Uani 1 1 d . . . . .
P90 P 0.13555(15) 0.46859(17) 0.67178(7) 0.0354(6) Uani 1 1 d . . . . .
P91 P 0.04319(15) 0.44001(16) 0.70657(8) 0.0354(6) Uani 1 1 d . . . . .
P92 P 0.11693(16) 0.52732(15) 0.72297(8) 0.0354(6) Uani 1 1 d . . . . .
P93 P 0.72622(18) 0.81516(19) 0.31442(9) 0.0468(8) Uani 1 1 d . . . . .
P94 P 0.65432(19) 0.7841(2) 0.35885(8) 0.0505(9) Uani 1 1 d . . . . .
P95 P 0.70892(18) 0.70059(16) 0.32710(8) 0.0421(7) Uani 1 1 d . . . . .
P96 P 0.62189(16) 0.76508(16) 0.30209(7) 0.0360(6) Uani 1 1 d . . . . .
P97 P 0.46653(17) 0.79532(18) 0.67294(7) 0.0417(7) Uani 1 1 d . . . . .
P98 P 0.3977(2) 0.87455(18) 0.70134(9) 0.0484(8) Uani 1 1 d . . . . .
P99 P 0.4038(2) 0.76422(18) 0.72145(9) 0.0540(9) Uani 1 1 d . . . . .
P100 P 0.49626(18) 0.8364(3) 0.72689(9) 0.0632(11) Uani 1 1 d . . . . .
P101 P 0.80958(15) 0.52033(17) 0.37073(8) 0.0375(7) Uani 1 1 d . . . . .
P102 P 0.70339(15) 0.55096(14) 0.39246(7) 0.0288(6) Uani 1 1 d . . . . .
P103 P 0.74766(17) 0.44324(15) 0.40384(8) 0.0362(6) Uani 1 1 d . . . . .
P104 P 0.71095(16) 0.47019(18) 0.34871(7) 0.0393(7) Uani 1 1 d . . . . .
P105 P 0.19926(15) 0.36154(15) 0.48318(7) 0.0314(6) Uani 1 1 d . . . . .
P106 P 0.29692(15) 0.31307(16) 0.45916(9) 0.0391(7) Uani 1 1 d . . . . .
P107 P 0.19925(18) 0.32839(18) 0.42603(7) 0.0402(7) Uani 1 1 d . . . . .
P108 P 0.26338(16) 0.42341(15) 0.44330(9) 0.0399(7) Uani 1 1 d . . . . .
P109 P 0.56409(18) 0.36300(17) 0.30628(8) 0.0425(7) Uani 1 1 d . . . . .
P110 P 0.5394(2) 0.25943(17) 0.28090(11) 0.0544(9) Uani 1 1 d . . . . .
P111 P 0.64781(17) 0.30547(18) 0.27623(9) 0.0455(8) Uani 1 1 d . . . . .
P112 P 0.5569(2) 0.3549(2) 0.24732(9) 0.0608(10) Uani 1 1 d . . . . .
P113 P 0.47395(17) 0.07852(16) 0.40167(8) 0.0405(7) Uani 1 1 d . . . . .
P114 P 0.41388(19) 0.16892(19) 0.42576(8) 0.0459(8) Uani 1 1 d . . . . .
P115 P 0.44365(19) 0.17071(18) 0.36774(8) 0.0452(8) Uani 1 1 d . . . . .
P116 P 0.36047(18) 0.0945(2) 0.38716(9) 0.0494(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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
P1 P2 P4 60.17(13) . . ?
P1 P2 P3 60.18(13) . . ?
P4 P2 P3 60.01(13) . . ?
P2 P1 P4 60.09(13) . . ?
P2 P1 P3 60.19(14) . . ?
P4 P1 P3 59.99(13) . . ?
P4 P3 P1 59.94(13) . . ?
P4 P3 P2 59.89(13) . . ?
P1 P3 P2 59.63(13) . . ?
P1 P4 P3 60.07(13) . . ?
P1 P4 P2 59.75(13) . . ?
P3 P4 P2 60.11(13) . . ?
P8 P5 P7 59.97(13) . . ?
P8 P5 P6 59.97(13) . . ?
P7 P5 P6 59.64(12) . . ?
P7 P6 P8 60.05(13) . . ?
P7 P6 P5 60.05(13) . . ?
P8 P6 P5 59.78(14) . . ?
P6 P7 P8 60.17(14) . . ?
P6 P7 P5 60.31(13) . . ?
P8 P7 P5 59.91(14) . . ?
P5 P8 P7 60.12(14) . . ?
P5 P8 P6 60.25(14) . . ?
P7 P8 P6 59.78(13) . . ?
P12 P9 P11 60.03(12) . . ?
P12 P9 P10 60.36(14) . . ?
P11 P9 P10 60.30(13) . . ?
P9 P10 P12 59.48(14) . . ?
P9 P10 P11 59.81(13) . . ?
P12 P10 P11 59.58(13) . . ?
P12 P11 P9 59.68(13) . . ?
P12 P11 P10 60.11(13) . . ?
P9 P11 P10 59.89(14) . . ?
P9 P12 P11 60.29(13) . . ?
P9 P12 P10 60.16(14) . . ?
P11 P12 P10 60.32(13) . . ?
P15 P13 P14 59.95(17) . . ?
P15 P13 P16 59.23(14) . . ?
P14 P13 P16 59.59(15) . . ?
P15 P14 P16 59.48(16) . . ?
P15 P14 P13 59.64(14) . . ?
P16 P14 P13 60.64(15) . . ?
P16 P15 P13 61.21(14) . . ?
P16 P15 P14 60.39(17) . . ?
P13 P15 P14 60.41(17) . . ?
P15 P16 P14 60.12(17) . . ?
P15 P16 P13 59.56(14) . . ?
P14 P16 P13 59.78(14) . . ?
P20 P17 P19 59.91(13) . . ?
P20 P17 P18 60.08(13) . . ?
P19 P17 P18 60.28(14) . . ?
P20 P18 P17 59.73(13) . . ?
P20 P18 P19 59.58(13) . . ?
P17 P18 P19 59.66(13) . . ?
P20 P19 P17 60.02(13) . . ?
P20 P19 P18 60.05(13) . . ?
P17 P19 P18 60.06(14) . . ?
P19 P20 P17 60.07(13) . . ?
P19 P20 P18 60.37(14) . . ?
P17 P20 P18 60.19(13) . . ?
P23 P21 P22 60.13(14) . . ?
P23 P21 P24 59.84(15) . . ?
P22 P21 P24 60.03(13) . . ?
P21 P22 P24 60.03(14) . . ?
P21 P22 P23 59.95(14) . . ?
P24 P22 P23 59.78(14) . . ?
P24 P23 P21 60.11(15) . . ?
P24 P23 P22 60.05(13) . . ?
P21 P23 P22 59.92(13) . . ?
P23 P24 P22 60.17(14) . . ?
P23 P24 P21 60.06(14) . . ?
P22 P24 P21 59.95(13) . . ?
P27 P25 P28 60.22(14) . . ?
P27 P25 P26 60.30(15) . . ?
P28 P25 P26 60.04(14) . . ?
P28 P26 P25 59.69(13) . . ?
P28 P26 P27 59.84(13) . . ?
P25 P26 P27 59.51(14) . . ?
P25 P27 P28 59.94(13) . . ?
P25 P27 P26 60.19(14) . . ?
P28 P27 P26 59.92(14) . . ?
P25 P28 P27 59.83(13) . . ?
P25 P28 P26 60.26(14) . . ?
P27 P28 P26 60.24(14) . . ?
P30 P29 P31 60.17(12) . . ?
P30 P29 P32 59.95(13) . . ?
P31 P29 P32 59.78(13) . . ?
P32 P30 P29 60.08(13) . . ?
P32 P30 P31 59.78(13) . . ?
P29 P30 P31 60.02(12) . . ?
P32 P31 P29 60.06(13) . . ?
P32 P31 P30 59.92(13) . . ?
P29 P31 P30 59.82(12) . . ?
P31 P32 P30 60.30(13) . . ?
P31 P32 P29 60.15(13) . . ?
P30 P32 P29 59.97(13) . . ?
P35 P33 P36 59.93(13) . . ?
P35 P33 P34 60.02(14) . . ?
P36 P33 P34 60.36(14) . . ?
P35 P34 P33 59.82(14) . . ?
P35 P34 P36 59.69(13) . . ?
P33 P34 P36 59.83(14) . . ?
P33 P35 P36 60.21(15) . . ?
P33 P35 P34 60.16(13) . . ?
P36 P35 P34 60.50(14) . . ?
P35 P36 P33 59.85(14) . . ?
P35 P36 P34 59.81(14) . . ?
P33 P36 P34 59.81(14) . . ?
P38 P37 P39 60.19(17) . . ?
P38 P37 P40 59.53(15) . . ?
P39 P37 P40 60.04(14) . . ?
P37 P38 P40 61.11(15) . . ?
P37 P38 P39 60.17(16) . . ?
P40 P38 P39 60.56(16) . . ?
P37 P39 P38 59.64(17) . . ?
P37 P39 P40 60.58(14) . . ?
P38 P39 P40 59.54(16) . . ?
P38 P40 P39 59.90(17) . . ?
P38 P40 P37 59.36(15) . . ?
P39 P40 P37 59.38(14) . . ?
P43 P41 P42 60.29(13) . . ?
P43 P41 P44 60.09(14) . . ?
P42 P41 P44 59.99(13) . . ?
P41 P42 P44 60.47(13) . . ?
P41 P42 P43 59.73(13) . . ?
P44 P42 P43 60.07(13) . . ?
P41 P43 P42 59.98(12) . . ?
P41 P43 P44 60.53(14) . . ?
P42 P43 P44 60.03(13) . . ?
P42 P44 P43 59.90(13) . . ?
P42 P44 P41 59.55(12) . . ?
P43 P44 P41 59.37(14) . . ?
P46 P45 P48 60.08(13) . . ?
P46 P45 P47 59.97(14) . . ?
P48 P45 P47 59.99(14) . . ?
P45 P46 P48 60.07(14) . . ?
P45 P46 P47 60.55(15) . . ?
P48 P46 P47 60.18(14) . . ?
P46 P47 P48 59.78(13) . . ?
P46 P47 P45 59.48(14) . . ?
P48 P47 P45 59.58(14) . . ?
P46 P48 P45 59.85(14) . . ?
P46 P48 P47 60.04(14) . . ?
P45 P48 P47 60.43(15) . . ?
P51 P49 P50 59.91(16) . . ?
P51 P49 P52 60.66(14) . . ?
P50 P49 P52 60.14(14) . . ?
P51 P50 P49 59.92(16) . . ?
P51 P50 P52 60.66(15) . . ?
P49 P50 P52 60.13(14) . . ?
P50 P51 P49 60.18(17) . . ?
P50 P51 P52 60.01(14) . . ?
P49 P51 P52 60.00(14) . . ?
P50 P52 P49 59.72(15) . . ?
P50 P52 P51 59.33(14) . . ?
P49 P52 P51 59.34(14) . . ?
P54 P53 P56 59.84(15) . . ?
P54 P53 P55 60.20(15) . . ?
P56 P53 P55 59.65(13) . . ?
P56 P54 P53 60.12(14) . . ?
P56 P54 P55 59.67(14) . . ?
P53 P54 P55 59.98(14) . . ?
P56 P55 P53 60.13(14) . . ?
P56 P55 P54 59.87(15) . . ?
P53 P55 P54 59.82(15) . . ?
P55 P56 P54 60.46(15) . . ?
P55 P56 P53 60.22(14) . . ?
P54 P56 P53 60.04(14) . . ?
P58 P57 P59 59.94(14) . . ?
P58 P57 P60 60.15(13) . . ?
P59 P57 P60 60.46(13) . . ?
P59 P58 P57 60.02(14) . . ?
P59 P58 P60 60.48(14) . . ?
P57 P58 P60 60.12(13) . . ?
P58 P59 P57 60.04(13) . . ?
P58 P59 P60 60.02(13) . . ?
P57 P59 P60 59.98(13) . . ?
P58 P60 P57 59.73(14) . . ?
P58 P60 P59 59.51(14) . . ?
P57 P60 P59 59.56(12) . . ?
P63 P61 P62 59.82(15) . . ?
P63 P61 P64 59.59(14) . . ?
P62 P61 P64 59.06(14) . . ?
P64 P62 P63 60.02(16) . . ?
P64 P62 P61 60.45(14) . . ?
P63 P62 P61 59.71(14) . . ?
P64 P63 P61 60.57(14) . . ?
P64 P63 P62 59.60(14) . . ?
P61 P63 P62 60.47(14) . . ?
P62 P64 P63 60.38(16) . . ?
P62 P64 P61 60.48(14) . . ?
P63 P64 P61 59.83(14) . . ?
P68 P65 P66 60.19(13) . . ?
P68 P65 P67 59.64(12) . . ?
P66 P65 P67 59.92(12) . . ?
P67 P66 P65 60.09(12) . . ?
P67 P66 P68 59.57(12) . . ?
P65 P66 P68 59.81(13) . . ?
P68 P67 P66 60.35(13) . . ?
P68 P67 P65 60.03(13) . . ?
P66 P67 P65 59.99(12) . . ?
P67 P68 P65 60.33(12) . . ?
P67 P68 P66 60.08(12) . . ?
P65 P68 P66 60.00(13) . . ?
P71 P69 P70 60.11(14) . . ?
P71 P69 P72 60.09(12) . . ?
P70 P69 P72 59.80(13) . . ?
P72 P70 P69 60.29(13) . . ?
P72 P70 P71 60.13(13) . . ?
P69 P70 P71 59.72(13) . . ?
P69 P71 P70 60.16(13) . . ?
P69 P71 P72 60.37(13) . . ?
P70 P71 P72 59.91(13) . . ?
P70 P72 P71 59.96(13) . . ?
P70 P72 P69 59.90(13) . . ?
P71 P72 P69 59.54(12) . . ?
P74 P73 P75 60.12(13) . . ?
P74 P73 P76 60.23(13) . . ?
P75 P73 P76 59.96(13) . . ?
P73 P74 P75 60.01(13) . . ?
P73 P74 P76 60.30(13) . . ?
P75 P74 P76 59.95(13) . . ?
P73 P75 P74 59.88(13) . . ?
P73 P75 P76 60.37(13) . . ?
P74 P75 P76 60.29(13) . . ?
P75 P76 P74 59.76(13) . . ?
P75 P76 P73 59.67(12) . . ?
P74 P76 P73 59.47(13) . . ?
P78 P77 P79 60.59(16) . . ?
P78 P77 P80 60.78(15) . . ?
P79 P77 P80 60.89(14) . . ?
P77 P78 P79 60.03(16) . . ?
P77 P78 P80 59.99(14) . . ?
P79 P78 P80 60.44(14) . . ?
P77 P79 P78 59.38(16) . . ?
P77 P79 P80 59.61(14) . . ?
P78 P79 P80 59.95(14) . . ?
P77 P80 P78 59.23(15) . . ?
P77 P80 P79 59.50(14) . . ?
P78 P80 P79 59.61(14) . . ?
P83 P81 P82 60.53(15) . . ?
P83 P81 P84 60.50(15) . . ?
P82 P81 P84 60.29(14) . . ?
P81 P82 P83 59.33(14) . . ?
P81 P82 P84 59.96(14) . . ?
P83 P82 P84 59.99(14) . . ?
P81 P83 P82 60.14(14) . . ?
P81 P83 P84 60.26(15) . . ?
P82 P83 P84 60.08(14) . . ?
P81 P84 P83 59.25(14) . . ?
P81 P84 P82 59.75(13) . . ?
P83 P84 P82 59.93(15) . . ?
P88 P85 P87 59.70(13) . . ?
P88 P85 P86 60.02(12) . . ?
P87 P85 P86 59.75(13) . . ?
P87 P86 P88 59.69(12) . . ?
P87 P86 P85 60.04(13) . . ?
P88 P86 P85 59.68(12) . . ?
P88 P87 P86 60.25(12) . . ?
P88 P87 P85 59.92(13) . . ?
P86 P87 P85 60.21(13) . . ?
P87 P88 P85 60.37(13) . . ?
P87 P88 P86 60.07(12) . . ?
P85 P88 P86 60.30(13) . . ?
P92 P89 P91 59.92(13) . . ?
P92 P89 P90 60.01(13) . . ?
P91 P89 P90 59.78(12) . . ?
P91 P90 P92 59.91(13) . . ?
P91 P90 P89 60.06(13) . . ?
P92 P90 P89 59.71(13) . . ?
P90 P91 P92 60.11(13) . . ?
P90 P91 P89 60.17(13) . . ?
P92 P91 P89 59.82(13) . . ?
P89 P92 P91 60.27(13) . . ?
P89 P92 P90 60.28(13) . . ?
P91 P92 P90 59.98(13) . . ?
P96 P93 P94 60.50(14) . . ?
P96 P93 P95 60.43(14) . . ?
P94 P93 P95 59.86(15) . . ?
P95 P94 P93 60.26(15) . . ?
P95 P94 P96 60.34(14) . . ?
P93 P94 P96 59.82(14) . . ?
P94 P95 P93 59.88(16) . . ?
P94 P95 P96 60.24(14) . . ?
P93 P95 P96 59.66(14) . . ?
P93 P96 P95 59.90(14) . . ?
P93 P96 P94 59.69(14) . . ?
P95 P96 P94 59.42(14) . . ?
P100 P97 P98 59.06(15) . . ?
P100 P97 P99 59.32(16) . . ?
P98 P97 P99 59.03(14) . . ?
P100 P98 P99 60.22(18) . . ?
P100 P98 P97 60.28(14) . . ?
P99 P98 P97 60.50(15) . . ?
P98 P99 P100 59.80(18) . . ?
P98 P99 P97 60.46(14) . . ?
P100 P99 P97 60.13(15) . . ?
P98 P100 P99 59.98(16) . . ?
P98 P100 P97 60.66(15) . . ?
P99 P100 P97 60.55(15) . . ?
P102 P101 P103 59.93(13) . . ?
P102 P101 P104 60.10(13) . . ?
P103 P101 P104 59.95(13) . . ?
P103 P102 P101 60.10(13) . . ?
P103 P102 P104 60.00(13) . . ?
P101 P102 P104 60.09(13) . . ?
P102 P103 P101 59.97(13) . . ?
P102 P103 P104 60.16(13) . . ?
P101 P103 P104 60.10(13) . . ?
P103 P104 P101 59.95(13) . . ?
P103 P104 P102 59.84(12) . . ?
P101 P104 P102 59.82(13) . . ?
P107 P105 P106 60.03(14) . . ?
P107 P105 P108 60.41(14) . . ?
P106 P105 P108 60.20(12) . . ?
P107 P106 P105 59.76(13) . . ?
P107 P106 P108 60.26(14) . . ?
P105 P106 P108 60.02(12) . . ?
P105 P107 P106 60.21(13) . . ?
P105 P107 P108 60.14(13) . . ?
P106 P107 P108 60.17(13) . . ?
P105 P108 P106 59.78(13) . . ?
P105 P108 P107 59.45(12) . . ?
P106 P108 P107 59.57(14) . . ?
P111 P109 P110 60.15(15) . . ?
P111 P109 P112 60.29(16) . . ?
P110 P109 P112 60.01(17) . . ?
P109 P110 P112 60.01(15) . . ?
P109 P110 P111 59.94(14) . . ?
P112 P110 P111 60.22(16) . . ?
P109 P111 P110 59.91(15) . . ?
P109 P111 P112 59.85(15) . . ?
P110 P111 P112 59.79(17) . . ?
P109 P112 P110 59.99(16) . . ?
P109 P112 P111 59.86(14) . . ?
P110 P112 P111 60.00(16) . . ?
P116 P113 P115 60.60(15) . . ?
P116 P113 P114 60.66(15) . . ?
P115 P113 P114 60.48(14) . . ?
P113 P114 P115 59.59(14) . . ?
P113 P114 P116 59.47(14) . . ?
P115 P114 P116 59.91(15) . . ?
P113 P115 P114 59.94(14) . . ?
P113 P115 P116 59.67(15) . . ?
P114 P115 P116 60.17(15) . . ?
P113 P116 P115 59.72(15) . . ?
P113 P116 P114 59.87(14) . . ?
P115 P116 P114 59.92(14) . . ?
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
P2 P1 2.168(4) . ?
P2 P4 2.175(4) . ?
P2 P3 2.180(4) . ?
P1 P4 2.177(4) . ?
P1 P3 2.179(4) . ?
P3 P4 2.178(4) . ?
P5 P8 2.183(4) . ?
P5 P7 2.187(4) . ?
P5 P6 2.193(4) . ?
P6 P7 2.178(4) . ?
P6 P8 2.187(4) . ?
P7 P8 2.184(4) . ?
P9 P12 2.163(4) . ?
P9 P11 2.176(4) . ?
P9 P10 2.178(4) . ?
P10 P12 2.182(4) . ?
P10 P11 2.187(4) . ?
P11 P12 2.171(4) . ?
P13 P15 2.147(4) . ?
P13 P14 2.164(5) . ?
P13 P16 2.182(4) . ?
P14 P15 2.154(5) . ?
P14 P16 2.159(5) . ?
P15 P16 2.140(4) . ?
P17 P20 2.171(4) . ?
P17 P19 2.172(4) . ?
P17 P18 2.181(4) . ?
P18 P20 2.179(4) . ?
P18 P19 2.186(4) . ?
P19 P20 2.168(4) . ?
P21 P23 2.174(4) . ?
P21 P22 2.174(4) . ?
P21 P24 2.176(4) . ?
P22 P24 2.175(4) . ?
P22 P23 2.178(4) . ?
P23 P24 2.170(4) . ?
P25 P27 2.168(4) . ?
P25 P28 2.171(4) . ?
P25 P26 2.183(4) . ?
P26 P28 2.178(4) . ?
P26 P27 2.185(4) . ?
P27 P28 2.177(4) . ?
P29 P30 2.183(4) . ?
P29 P31 2.187(4) . ?
P29 P32 2.185(4) . ?
P30 P32 2.182(4) . ?
P30 P31 2.190(4) . ?
P31 P32 2.179(4) . ?
P33 P35 2.171(4) . ?
P33 P36 2.178(5) . ?
P33 P34 2.178(4) . ?
P34 P35 2.175(4) . ?
P34 P36 2.190(4) . ?
P35 P36 2.172(4) . ?
P37 P38 2.148(5) . ?
P37 P39 2.159(4) . ?
P37 P40 2.186(4) . ?
P38 P40 2.152(5) . ?
P38 P39 2.160(5) . ?
P39 P40 2.174(4) . ?
P41 P43 2.168(4) . ?
P41 P42 2.174(3) . ?
P41 P44 2.194(4) . ?
P42 P44 2.183(4) . ?
P42 P43 2.181(4) . ?
P43 P44 2.184(4) . ?
P45 P46 2.172(4) . ?
P45 P48 2.177(4) . ?
P45 P47 2.195(5) . ?
P46 P48 2.177(4) . ?
P46 P47 2.183(4) . ?
P47 P48 2.186(4) . ?
P49 P51 2.158(5) . ?
P49 P50 2.163(5) . ?
P49 P52 2.172(4) . ?
P50 P51 2.157(5) . ?
P50 P52 2.172(4) . ?
P51 P52 2.186(4) . ?
P53 P54 2.164(4) . ?
P53 P56 2.166(4) . ?
P53 P55 2.168(4) . ?
P54 P56 2.160(4) . ?
P54 P55 2.173(5) . ?
P55 P56 2.155(4) . ?
P57 P58 2.170(4) . ?
P57 P59 2.170(4) . ?
P57 P60 2.179(4) . ?
P58 P59 2.168(4) . ?
P58 P60 2.180(4) . ?
P59 P60 2.190(4) . ?
P61 P63 2.166(4) . ?
P61 P62 2.182(4) . ?
P61 P64 2.182(4) . ?
P62 P64 2.151(4) . ?
P62 P63 2.168(4) . ?
P63 P64 2.160(5) . ?
P65 P68 2.179(4) . ?
P65 P66 2.183(4) . ?
P65 P67 2.186(4) . ?
P66 P67 2.182(4) . ?
P66 P68 2.188(4) . ?
P67 P68 2.171(3) . ?
P69 P71 2.172(4) . ?
P69 P70 2.182(4) . ?
P69 P72 2.191(4) . ?
P70 P72 2.180(4) . ?
P70 P71 2.181(4) . ?
P71 P72 2.185(4) . ?
P73 P74 2.169(4) . ?
P73 P75 2.172(4) . ?
P73 P76 2.187(4) . ?
P74 P75 2.174(4) . ?
P74 P76 2.186(4) . ?
P75 P76 2.178(4) . ?
P77 P78 2.138(5) . ?
P77 P79 2.152(4) . ?
P77 P80 2.155(4) . ?
P78 P79 2.164(5) . ?
P78 P80 2.172(4) . ?
P79 P80 2.182(4) . ?
P81 P83 2.157(4) . ?
P81 P82 2.175(4) . ?
P81 P84 2.180(4) . ?
P82 P83 2.184(5) . ?
P82 P84 2.187(4) . ?
P83 P84 2.185(4) . ?
P85 P88 2.178(4) . ?
P85 P87 2.188(4) . ?
P85 P86 2.191(4) . ?
P86 P87 2.181(4) . ?
P86 P88 2.185(3) . ?
P87 P88 2.173(4) . ?
P89 P92 2.173(4) . ?
P89 P91 2.183(4) . ?
P89 P90 2.185(4) . ?
P90 P91 2.177(4) . ?
P90 P92 2.180(4) . ?
P91 P92 2.175(4) . ?
P93 P96 2.165(4) . ?
P93 P94 2.162(4) . ?
P93 P95 2.170(4) . ?
P94 P95 2.162(4) . ?
P94 P96 2.180(4) . ?
P95 P96 2.182(4) . ?
P97 P100 2.174(4) . ?
P97 P98 2.182(4) . ?
P97 P99 2.183(4) . ?
P98 P100 2.147(5) . ?
P98 P99 2.151(4) . ?
P99 P100 2.156(5) . ?
P101 P102 2.172(4) . ?
P101 P103 2.175(4) . ?
P101 P104 2.178(4) . ?
P102 P103 2.171(4) . ?
P102 P104 2.178(4) . ?
P103 P104 2.175(4) . ?
P105 P107 2.169(4) . ?
P105 P106 2.179(4) . ?
P105 P108 2.184(4) . ?
P106 P107 2.175(4) . ?
P106 P108 2.188(4) . ?
P107 P108 2.190(4) . ?
P109 P111 2.158(4) . ?
P109 P110 2.157(4) . ?
P109 P112 2.158(4) . ?
P110 P112 2.158(5) . ?
P110 P111 2.162(5) . ?
P111 P112 2.167(5) . ?
P113 P116 2.163(4) . ?
P113 P115 2.164(4) . ?
P113 P114 2.172(4) . ?
P114 P115 2.183(4) . ?
P114 P116 2.189(4) . ?
P115 P116 2.183(5) . ?
