#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:59:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179946 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/41/7024137.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_7024137
loop_
_publ_author_name
'Knapp, Caroline'
'Zhou, Binbin'
'Denning, Mark S.'
'Rees, Nicholas H.'
'Goicoechea, Jose M.'
_publ_section_title
;
 Reactivity studies of group 15 Zintl ions towards homoleptic
 post-transition metal organometallics: a 'bottom-up' approach to
 bimetallic molecular clusters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              426
_journal_page_last               436
_journal_paper_doi               10.1039/b911544g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '4(C18 H36 K N2 O6), P14 Zn, 6(C5 H5 N)'
_chemical_formula_sum            'C102 H174 K4 N14 O24 P14 Zn'
_chemical_formula_weight         2635.90
_chemical_name_common            (K(2,2,2-crypt))4(Zn(P7)2)*6py
_chemical_name_systematic
;
[K(2,2,2-crypt)]4[Zn(P7)2]*6py
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.6766(2)
_cell_length_b                   74.2498(6)
_cell_length_c                   15.1492(2)
_cell_measurement_reflns_used    8034
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     26632.0(5)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega 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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       96
_diffrn_reflns_limit_k_min       -95
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14850
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             11136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.467(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         14850
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+49.7941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                11990
_reflns_number_total             14850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911544g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7024137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Zn1 Zn 0.2500 0.2500 0.22617(4) 0.03668(13) Uani 1 2 d S
P1 P 0.18302(4) 0.216266(13) 0.28082(6) 0.0384(2) Uani 1 1 d .
P2 P 0.17920(3) 0.230509(12) 0.15334(6) 0.03487(18) Uani 1 1 d .
P3 P 0.27313(4) 0.221679(12) 0.30756(6) 0.0390(2) Uani 1 1 d .
P4 P 0.18141(4) 0.188077(13) 0.24489(7) 0.0434(2) Uani 1 1 d .
P5 P 0.24512(4) 0.215930(12) 0.08435(6) 0.03414(18) Uani 1 1 d .
P6 P 0.30912(4) 0.209968(12) 0.18932(6) 0.0371(2) Uani 1 1 d .
P7 P 0.24745(4) 0.188464(12) 0.14860(6) 0.0390(2) Uani 1 1 d .
K1 K 0.09709(3) 0.245480(10) 0.70573(5) 0.03721(16) Uani 1 1 d .
K2 K 0.01071(3) 0.156090(9) 0.90946(5) 0.03554(16) Uani 1 1 d .
N11 N 0.14982(14) 0.21723(4) 0.5913(2) 0.0478(8) Uani 1 1 d .
N12 N 0.04473(15) 0.27358(4) 0.8222(2) 0.0518(8) Uani 1 1 d .
N21 N -0.04602(13) 0.12277(4) 0.8364(2) 0.0452(7) Uani 1 1 d .
N22 N 0.06897(11) 0.18900(4) 0.9808(2) 0.0359(6) Uani 1 1 d .
O11 O 0.02746(12) 0.22076(4) 0.60984(19) 0.0540(7) Uani 1 1 d .
O12 O -0.01662(10) 0.24238(4) 0.74815(18) 0.0477(6) Uani 1 1 d .
O13 O 0.17773(10) 0.22041(4) 0.77986(18) 0.0481(6) Uani 1 1 d .
O14 O 0.14550(12) 0.25237(4) 0.87063(18) 0.0515(7) Uani 1 1 d .
O15 O 0.15882(10) 0.25657(4) 0.55797(16) 0.0443(6) Uani 1 1 d .
O16 O 0.08731(11) 0.28194(3) 0.64740(17) 0.0466(6) Uani 1 1 d .
O21 O 0.06868(11) 0.13322(3) 0.78474(18) 0.0468(6) Uani 1 1 d .
O22 O 0.12798(10) 0.16060(3) 0.87479(17) 0.0426(6) Uani 1 1 d .
O23 O -0.03134(11) 0.13000(3) 1.02753(18) 0.0466(6) Uani 1 1 d .
O24 O 0.00360(11) 0.16437(3) 1.09270(16) 0.0443(6) Uani 1 1 d .
O25 O -0.09029(10) 0.15892(3) 0.81485(18) 0.0445(6) Uani 1 1 d .
O26 O -0.02636(9) 0.19044(3) 0.85530(16) 0.0394(5) Uani 1 1 d .
C101 C 0.1067(2) 0.20845(6) 0.5351(3) 0.0626(11) Uani 1 1 d .
H10A H 0.1224 0.1970 0.5118 0.075 Uiso 1 1 calc R
H10B H 0.0985 0.2164 0.4841 0.075 Uiso 1 1 calc R
C102 C 0.0528(2) 0.20447(7) 0.5820(4) 0.0694(13) Uani 1 1 d .
H10C H 0.0268 0.1979 0.5420 0.083 Uiso 1 1 calc R
H10D H 0.0604 0.1967 0.6338 0.083 Uiso 1 1 calc R
C103 C -0.02636(18) 0.21769(6) 0.6514(3) 0.0605(11) Uani 1 1 d .
H10E H -0.0215 0.2097 0.7033 0.073 Uiso 1 1 calc R
H10F H -0.0523 0.2117 0.6094 0.073 Uiso 1 1 calc R
C104 C -0.05040(16) 0.23520(7) 0.6795(3) 0.0581(11) Uani 1 1 d .
H10G H -0.0512 0.2436 0.6289 0.070 Uiso 1 1 calc R
H10H H -0.0896 0.2335 0.7006 0.070 Uiso 1 1 calc R
C105 C -0.04456(17) 0.25755(6) 0.7893(3) 0.0601(11) Uani 1 1 d .
H10I H -0.0803 0.2535 0.8170 0.072 Uiso 1 1 calc R
H10J H -0.0539 0.2667 0.7441 0.072 Uiso 1 1 calc R
C106 C -0.0074(2) 0.26561(7) 0.8572(3) 0.0651(12) Uani 1 1 d .
H10K H -0.0287 0.2750 0.8891 0.078 Uiso 1 1 calc R
H10L H 0.0028 0.2562 0.9006 0.078 Uiso 1 1 calc R
C107 C 0.1754(2) 0.20339(6) 0.6476(3) 0.0617(12) Uani 1 1 d .
H10M H 0.1985 0.1953 0.6102 0.074 Uiso 1 1 calc R
H10N H 0.1450 0.1961 0.6743 0.074 Uiso 1 1 calc R
C108 C 0.21134(19) 0.21059(7) 0.7187(3) 0.0630(12) Uani 1 1 d .
H10O H 0.2306 0.2006 0.7494 0.076 Uiso 1 1 calc R
H10P H 0.2406 0.2186 0.6933 0.076 Uiso 1 1 calc R
C109 C 0.21200(18) 0.22847(6) 0.8459(3) 0.0581(11) Uani 1 1 d .
H10Q H 0.2391 0.2369 0.8178 0.070 Uiso 1 1 calc R
H10R H 0.2340 0.2190 0.8766 0.070 Uiso 1 1 calc R
C110 C 0.17695(17) 0.23853(6) 0.9119(3) 0.0518(10) Uani 1 1 d .
H11A H 0.1508 0.2301 0.9416 0.062 Uiso 1 1 calc R
H11B H 0.2019 0.2438 0.9575 0.062 Uiso 1 1 calc R
C111 C 0.1127(2) 0.26169(7) 0.9359(3) 0.0665(12) Uani 1 1 d .
H11C H 0.1376 0.2657 0.9847 0.080 Uiso 1 1 calc R
H11D H 0.0839 0.2535 0.9607 0.080 Uiso 1 1 calc R
C112 C 0.0842(2) 0.27778(6) 0.8947(3) 0.0647(12) Uani 1 1 d .
H11E H 0.0633 0.2843 0.9414 0.078 Uiso 1 1 calc R
H11F H 0.1137 0.2860 0.8719 0.078 Uiso 1 1 calc R
C113 C 0.19251(17) 0.22644(6) 0.5353(2) 0.0514(10) Uani 1 1 d .
H11G H 0.2056 0.2180 0.4890 0.062 Uiso 1 1 calc R
H11H H 0.2255 0.2296 0.5722 0.062 Uiso 1 1 calc R
C114 C 0.17018(17) 0.24317(6) 0.4920(2) 0.0487(9) Uani 1 1 d .
H11I H 0.1983 0.2478 0.4493 0.058 Uiso 1 1 calc R
H11J H 0.1351 0.2403 0.4593 0.058 Uiso 1 1 calc R
C115 C 0.13567(18) 0.27232(5) 0.5178(3) 0.0511(10) Uani 1 1 d .
H11K H 0.0981 0.2695 0.4925 0.061 Uiso 1 1 calc R
H11L H 0.1607 0.2765 0.4695 0.061 Uiso 1 1 calc R
C116 C 0.13024(17) 0.28670(6) 0.5858(3) 0.0511(9) Uani 1 1 d .
H11M H 0.1667 0.2882 0.6169 0.061 Uiso 1 1 calc R
H11N H 0.1205 0.2983 0.5570 0.061 Uiso 1 1 calc R
C117 C 0.0792(2) 0.29575(6) 0.7119(3) 0.0566(10) Uani 1 1 d .
H11O H 0.0694 0.3073 0.6826 0.068 Uiso 1 1 calc R
H11P H 0.1143 0.2976 0.7463 0.068 Uiso 1 1 calc R
C118 C 0.0317(2) 0.29003(6) 0.7727(3) 0.0585(11) Uani 1 1 d .
H11Q H 0.0237 0.2999 0.8149 0.070 Uiso 1 1 calc R
H11R H -0.0029 0.2880 0.7372 0.070 Uiso 1 1 calc R
C201 C -0.01398(18) 0.11538(6) 0.7626(3) 0.0568(11) Uani 1 1 d .
H20A H -0.0226 0.1225 0.7091 0.068 Uiso 1 1 calc R
H20B H -0.0270 0.1029 0.7517 0.068 Uiso 1 1 calc R
C202 C 0.04926(18) 0.11514(5) 0.7758(3) 0.0547(10) Uani 1 1 d .
H20C H 0.0588 0.1082 0.8295 0.066 Uiso 1 1 calc R
H20D H 0.0678 0.1093 0.7246 0.066 Uiso 1 1 calc R
C203 C 0.12893(16) 0.13394(6) 0.7875(3) 0.0527(10) Uani 1 1 d .
H20E H 0.1448 0.1285 0.7333 0.063 Uiso 1 1 calc R
H20F H 0.1430 0.1271 0.8390 0.063 Uiso 1 1 calc R
C204 C 0.14711(17) 0.15322(6) 0.7942(3) 0.0544(10) Uani 1 1 d .
H20G H 0.1888 0.1540 0.7912 0.065 Uiso 1 1 calc R
H20H H 0.1313 0.1602 0.7442 0.065 Uiso 1 1 calc R
C205 C 0.14999(15) 0.17841(5) 0.8880(3) 0.0482(9) Uani 1 1 d .
H20I H 0.1371 0.1864 0.8396 0.058 Uiso 1 1 calc R
H20J H 0.1918 0.1780 0.8867 0.058 Uiso 1 1 calc R
C206 C 0.13044(14) 0.18589(5) 0.9751(3) 0.0448(9) Uani 1 1 d .
H20K H 0.1416 0.1774 1.0225 0.054 Uiso 1 1 calc R
H20L H 0.1502 0.1974 0.9859 0.054 Uiso 1 1 calc R
C207 C -0.04799(18) 0.10930(5) 0.9084(3) 0.0517(10) Uani 1 1 d .
H20M H -0.0095 0.1044 0.9174 0.062 Uiso 1 1 calc R
H20N H -0.0726 0.0992 0.8899 0.062 Uiso 1 1 calc R
C208 C -0.06942(17) 0.11665(5) 0.9950(3) 0.0522(10) Uani 1 1 d .
H20O H -0.1073 0.1220 0.9866 0.063 Uiso 1 1 calc R
H20P H -0.0728 0.1068 1.0385 0.063 Uiso 1 1 calc R
C209 C -0.05213(19) 0.13777(6) 1.1077(3) 0.0560(10) Uani 1 1 d .
H20Q H -0.0631 0.1281 1.1495 0.067 Uiso 1 1 calc R
H20R H -0.0859 0.1452 1.0952 0.067 Uiso 1 1 calc R
C210 C -0.00631(18) 0.14928(6) 1.1477(3) 0.0516(10) Uani 1 1 d .
H21A H -0.0180 0.1534 1.2072 0.062 Uiso 1 1 calc R
H21B H 0.0288 0.1422 1.1539 0.062 Uiso 1 1 calc R
C211 C 0.04849(16) 0.17513(5) 1.1272(2) 0.0447(9) Uani 1 1 d .
H21C H 0.0844 0.1683 1.1249 0.054 Uiso 1 1 calc R
H21D H 0.0407 0.1782 1.1897 0.054 Uiso 1 1 calc R
C212 C 0.05380(16) 0.19217(5) 1.0735(2) 0.0431(8) Uani 1 1 d .
H21E H 0.0174 0.1987 1.0756 0.052 Uiso 1 1 calc R
H21F H 0.0829 0.2000 1.1008 0.052 Uiso 1 1 calc R
C213 C -0.10349(17) 0.12717(5) 0.8069(3) 0.0532(10) Uani 1 1 d .
H21G H -0.1286 0.1279 0.8590 0.064 Uiso 1 1 calc R
H21H H -0.1175 0.1173 0.7686 0.064 Uiso 1 1 calc R
C214 C -0.10687(18) 0.14477(5) 0.7566(3) 0.0522(10) Uani 1 1 d .
H21I H -0.0815 0.1444 0.7047 0.063 Uiso 1 1 calc R
H21J H -0.1459 0.1468 0.7356 0.063 Uiso 1 1 calc R
C215 C -0.10114(16) 0.17624(5) 0.7756(3) 0.0460(9) Uani 1 1 d .
H21K H -0.1415 0.1772 0.7594 0.055 Uiso 1 1 calc R
H21L H -0.0783 0.1777 0.7213 0.055 Uiso 1 1 calc R
C216 C -0.08609(14) 0.19051(5) 0.8405(3) 0.0432(8) Uani 1 1 d .
H21M H -0.0979 0.2024 0.8177 0.052 Uiso 1 1 calc R
H21N H -0.1061 0.1883 0.8969 0.052 Uiso 1 1 calc R
C217 C -0.00999(14) 0.20539(4) 0.9090(3) 0.0387(7) Uani 1 1 d .
H21O H -0.0314 0.2052 0.9651 0.046 Uiso 1 1 calc R
H21P H -0.0190 0.2168 0.8780 0.046 Uiso 1 1 calc R
C218 C 0.05231(15) 0.20453(4) 0.9279(3) 0.0413(8) Uani 1 1 d .
H21Q H 0.0731 0.2042 0.8712 0.050 Uiso 1 1 calc R
H21R H 0.0637 0.2156 0.9593 0.050 Uiso 1 1 calc R
N1Q N 0.1405(3) 0.33723(8) 0.8176(4) 0.1112(19) Uani 1 1 d .
C1Q C 0.1855(2) 0.32681(7) 0.8432(4) 0.0672(12) Uani 1 1 d .
H1Q H 0.2175 0.3253 0.8059 0.081 Uiso 1 1 calc R
C2Q C 0.1828(2) 0.31900(6) 0.9215(4) 0.0670(13) Uani 1 1 d .
H2Q H 0.2140 0.3119 0.9402 0.080 Uiso 1 1 calc R
C3Q C 0.1376(2) 0.32057(6) 0.9768(4) 0.0678(13) Uani 1 1 d .
H3Q H 0.1370 0.3147 1.0326 0.081 Uiso 1 1 calc R
C4Q C 0.0927(2) 0.33105(7) 0.9486(4) 0.0772(15) Uani 1 1 d .
H4Q H 0.0604 0.3323 0.9854 0.093 Uiso 1 1 calc R
C5Q C 0.0940(2) 0.33946(8) 0.8700(4) 0.0733(14) Uani 1 1 d .
H5Q H 0.0633 0.3468 0.8512 0.088 Uiso 1 1 calc R
N1S N 0.0796(5) 0.14030(13) 0.5479(6) 0.181(4) Uani 1 1 d .
C1S C 0.1251(3) 0.15266(10) 0.5226(5) 0.106(2) Uani 1 1 d .
H1S H 0.1565 0.1549 0.5598 0.127 Uiso 1 1 calc R
C2S C 0.1194(3) 0.16080(8) 0.4419(4) 0.0853(17) Uani 1 1 d .
H2S H 0.1461 0.1695 0.4230 0.102 Uiso 1 1 calc R
C3S C 0.0762(4) 0.15633(12) 0.3905(6) 0.108(2) Uani 1 1 d .
H3S H 0.0726 0.1621 0.3349 0.130 Uiso 1 1 calc R
C4S C 0.0399(4) 0.14482(15) 0.4118(8) 0.133(3) Uani 1 1 d .
H4S H 0.0111 0.1418 0.3706 0.159 Uiso 1 1 calc R
C5S C 0.0401(4) 0.13675(13) 0.4891(9) 0.137(3) Uani 1 1 d .
H5S H 0.0114 0.1282 0.5028 0.164 Uiso 1 1 calc R
N1P N 0.2108(3) 0.34703(9) 0.5856(5) 0.122(2) Uani 1 1 d .
C1P C 0.2161(3) 0.35758(8) 0.5086(6) 0.099(2) Uani 1 1 d .
H1P H 0.2152 0.3704 0.5116 0.118 Uiso 1 1 calc R
C2P C 0.2224(2) 0.34904(10) 0.4303(5) 0.097(2) Uani 1 1 d .
H2P H 0.2258 0.3560 0.3778 0.116 Uiso 1 1 calc R
C3P C 0.2241(2) 0.33082(8) 0.4253(4) 0.0789(15) Uani 1 1 d .
H3P H 0.2300 0.3252 0.3699 0.095 Uiso 1 1 calc R
C4P C 0.2174(2) 0.32081(8) 0.4971(5) 0.0804(16) Uani 1 1 d .
H4P H 0.2176 0.3080 0.4931 0.096 Uiso 1 1 calc R
C5P C 0.2102(2) 0.32932(8) 0.5786(4) 0.0853(16) Uani 1 1 d .
H5P H 0.2048 0.3222 0.6300 0.102 Uiso 1 1 calc 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
P2 Zn1 P2 127.03(5) . 14
P2 Zn1 P3 82.89(3) . .
P2 Zn1 P3 124.33(3) 14 .
P2 Zn1 P3 124.33(3) . 14
P2 Zn1 P3 82.89(3) 14 14
P3 Zn1 P3 120.86(5) . 14
P4 P1 P2 104.07(5) . .
P4 P1 P3 103.85(5) . .
P2 P1 P3 96.49(5) . .
P5 P2 P1 98.82(5) . .
P5 P2 Zn1 91.11(4) . .
P1 P2 Zn1 82.07(4) . .
P6 P3 P1 98.94(5) . .
P6 P3 Zn1 90.92(4) . .
P1 P3 Zn1 81.43(4) . .
P7 P4 P1 98.38(5) . .
P2 P5 P6 104.08(5) . .
P2 P5 P7 105.10(5) . .
P6 P5 P7 59.98(4) . .
P3 P6 P5 103.98(5) . .
P3 P6 P7 104.85(5) . .
P5 P6 P7 60.45(4) . .
P4 P7 P6 107.28(5) . .
P4 P7 P5 106.74(5) . .
P6 P7 P5 59.58(4) . .
O12 K1 O14 101.88(9) . .
O12 K1 O15 135.73(8) . .
O14 K1 O15 116.55(8) . .
O12 K1 O16 94.10(8) . .
O14 K1 O16 97.83(8) . .
O15 K1 O16 61.04(8) . .
O12 K1 O11 60.40(8) . .
O14 K1 O11 143.78(9) . .
O15 K1 O11 94.80(8) . .
O16 K1 O11 113.81(9) . .
O12 K1 O13 119.77(8) . .
O14 K1 O13 60.02(8) . .
O15 K1 O13 98.93(8) . .
O16 K1 O13 141.55(8) . .
O11 K1 O13 99.47(8) . .
O12 K1 N11 118.69(9) . .
O14 K1 N11 118.33(9) . .
O15 K1 N11 61.65(8) . .
O16 K1 N11 121.24(8) . .
O11 K1 N11 59.82(9) . .
O13 K1 N11 59.92(8) . .
O12 K1 N12 61.39(9) . .
O14 K1 N12 61.09(9) . .
O15 K1 N12 118.80(9) . .
O16 K1 N12 59.31(8) . .
O11 K1 N12 120.41(9) . .
O13 K1 N12 119.45(9) . .
N11 K1 N12 179.35(10) . .
O25 K2 O23 94.29(8) . .
O25 K2 O26 61.09(7) . .
O23 K2 O26 134.15(8) . .
O25 K2 O22 136.98(8) . .
O23 K2 O22 122.86(8) . .
O26 K2 O22 98.26(7) . .
O25 K2 O24 115.65(8) . .
O23 K2 O24 60.59(8) . .
O26 K2 O24 94.01(8) . .
O22 K2 O24 102.25(7) . .
O25 K2 O21 96.62(8) . .
O23 K2 O21 100.31(8) . .
O26 K2 O21 119.32(8) . .
O22 K2 O21 58.98(7) . .
O24 K2 O21 142.45(8) . .
O25 K2 N22 121.03(7) . .
O23 K2 N22 119.51(8) . .
O26 K2 N22 60.80(7) . .
O22 K2 N22 61.51(8) . .
O24 K2 N22 60.10(8) . .
O21 K2 N22 119.66(8) . .
O25 K2 N21 59.60(8) . .
O23 K2 N21 60.88(9) . .
O26 K2 N21 119.67(8) . .
O22 K2 N21 117.51(8) . .
O24 K2 N21 120.47(9) . .
O21 K2 N21 59.38(8) . .
N22 K2 N21 179.02(9) . .
C107 N11 C101 108.1(4) . .
C107 N11 C113 111.9(3) . .
C101 N11 C113 110.1(3) . .
C107 N11 K1 109.1(2) . .
C101 N11 K1 110.7(2) . .
C113 N11 K1 107.0(2) . .
C118 N12 C106 110.1(4) . .
C118 N12 C112 109.8(3) . .
C106 N12 C112 110.4(4) . .
C118 N12 K1 111.4(2) . .
C106 N12 K1 106.2(2) . .
C112 N12 K1 108.8(2) . .
C201 N21 C213 109.4(3) . .
C201 N21 C207 109.1(3) . .
C213 N21 C207 110.2(3) . .
C201 N21 K2 110.9(2) . .
C213 N21 K2 109.9(2) . .
C207 N21 K2 107.3(2) . .
C218 N22 C212 109.4(3) . .
C218 N22 C206 111.0(3) . .
C212 N22 C206 108.8(3) . .
C218 N22 K2 108.73(19) . .
C212 N22 K2 111.2(2) . .
C206 N22 K2 107.71(19) . .
C102 O11 C103 111.8(3) . .
C102 O11 K1 117.1(3) . .
C103 O11 K1 112.9(2) . .
C104 O12 C105 110.6(3) . .
C104 O12 K1 114.1(2) . .
C105 O12 K1 118.6(2) . .
C109 O13 C108 110.8(3) . .
C109 O13 K1 112.3(2) . .
C108 O13 K1 116.5(2) . .
C110 O14 C111 109.3(3) . .
C110 O14 K1 118.6(2) . .
C111 O14 K1 118.9(2) . .
C115 O15 C114 110.1(3) . .
C115 O15 K1 112.4(2) . .
C114 O15 K1 116.8(2) . .
C116 O16 C117 111.5(3) . .
C116 O16 K1 112.3(2) . .
C117 O16 K1 118.6(2) . .
C202 O21 C203 111.1(3) . .
C202 O21 K2 117.6(2) . .
C203 O21 K2 115.7(2) . .
C204 O22 C205 111.2(3) . .
C204 O22 K2 115.3(2) . .
C205 O22 K2 115.9(2) . .
C208 O23 C209 110.8(3) . .
C208 O23 K2 118.8(2) . .
C209 O23 K2 112.5(2) . .
C210 O24 C211 110.5(3) . .
C210 O24 K2 114.4(2) . .
C211 O24 K2 115.7(2) . .
C214 O25 C215 110.7(3) . .
C214 O25 K2 119.8(2) . .
C215 O25 K2 115.57(19) . .
C217 O26 C216 110.7(3) . .
C217 O26 K2 116.92(18) . .
C216 O26 K2 110.89(19) . .
N11 C101 C102 113.8(4) . .
N11 C101 H10A 108.8 . .
C102 C101 H10A 108.8 . .
N11 C101 H10B 108.8 . .
C102 C101 H10B 108.8 . .
H10A C101 H10B 107.7 . .
O11 C102 C101 109.7(4) . .
O11 C102 H10C 109.7 . .
C101 C102 H10C 109.7 . .
O11 C102 H10D 109.7 . .
C101 C102 H10D 109.7 . .
H10C C102 H10D 108.2 . .
O11 C103 C104 109.1(3) . .
O11 C103 H10E 109.9 . .
C104 C103 H10E 109.9 . .
O11 C103 H10F 109.9 . .
C104 C103 H10F 109.9 . .
H10E C103 H10F 108.3 . .
O12 C104 C103 108.9(3) . .
O12 C104 H10G 109.9 . .
C103 C104 H10G 109.9 . .
O12 C104 H10H 109.9 . .
C103 C104 H10H 109.9 . .
H10G C104 H10H 108.3 . .
O12 C105 C106 110.0(3) . .
O12 C105 H10I 109.7 . .
C106 C105 H10I 109.7 . .
O12 C105 H10J 109.7 . .
C106 C105 H10J 109.7 . .
H10I C105 H10J 108.2 . .
N12 C106 C105 114.3(4) . .
N12 C106 H10K 108.7 . .
C105 C106 H10K 108.7 . .
N12 C106 H10L 108.7 . .
C105 C106 H10L 108.7 . .
H10K C106 H10L 107.6 . .
N11 C107 C108 114.2(4) . .
N11 C107 H10M 108.7 . .
C108 C107 H10M 108.7 . .
N11 C107 H10N 108.7 . .
C108 C107 H10N 108.7 . .
H10M C107 H10N 107.6 . .
O13 C108 C107 109.9(3) . .
O13 C108 H10O 109.7 . .
C107 C108 H10O 109.7 . .
O13 C108 H10P 109.7 . .
C107 C108 H10P 109.7 . .
H10O C108 H10P 108.2 . .
O13 C109 C110 111.3(3) . .
O13 C109 H10Q 109.4 . .
C110 C109 H10Q 109.4 . .
O13 C109 H10R 109.4 . .
C110 C109 H10R 109.4 . .
H10Q C109 H10R 108.0 . .
O14 C110 C109 111.0(3) . .
O14 C110 H11A 109.4 . .
C109 C110 H11A 109.4 . .
O14 C110 H11B 109.4 . .
C109 C110 H11B 109.4 . .
H11A C110 H11B 108.0 . .
O14 C111 C112 109.8(3) . .
O14 C111 H11C 109.7 . .
C112 C111 H11C 109.7 . .
O14 C111 H11D 109.7 . .
C112 C111 H11D 109.7 . .
H11C C111 H11D 108.2 . .
N12 C112 C111 115.1(4) . .
N12 C112 H11E 108.5 . .
C111 C112 H11E 108.5 . .
N12 C112 H11F 108.5 . .
C111 C112 H11F 108.5 . .
H11E C112 H11F 107.5 . .
N11 C113 C114 113.0(3) . .
N11 C113 H11G 109.0 . .
C114 C113 H11G 109.0 . .
N11 C113 H11H 109.0 . .
C114 C113 H11H 109.0 . .
H11G C113 H11H 107.8 . .
O15 C114 C113 109.6(3) . .
O15 C114 H11I 109.8 . .
C113 C114 H11I 109.8 . .
O15 C114 H11J 109.8 . .
C113 C114 H11J 109.8 . .
H11I C114 H11J 108.2 . .
O15 C115 C116 109.0(3) . .
O15 C115 H11K 109.9 . .
C116 C115 H11K 109.9 . .
O15 C115 H11L 109.9 . .
C116 C115 H11L 109.9 . .
H11K C115 H11L 108.3 . .
O16 C116 C115 109.7(3) . .
O16 C116 H11M 109.7 . .
C115 C116 H11M 109.7 . .
O16 C116 H11N 109.7 . .
C115 C116 H11N 109.7 . .
H11M C116 H11N 108.2 . .
O16 C117 C118 108.3(3) . .
O16 C117 H11O 110.0 . .
C118 C117 H11O 110.0 . .
O16 C117 H11P 110.0 . .
C118 C117 H11P 110.0 . .
H11O C117 H11P 108.4 . .
N12 C118 C117 112.9(3) . .
N12 C118 H11Q 109.0 . .
C117 C118 H11Q 109.0 . .
N12 C118 H11R 109.0 . .
C117 C118 H11R 109.0 . .
H11Q C118 H11R 107.8 . .
N21 C201 C202 114.7(3) . .
N21 C201 H20A 108.6 . .
C202 C201 H20A 108.6 . .
N21 C201 H20B 108.6 . .
C202 C201 H20B 108.6 . .
H20A C201 H20B 107.6 . .
O21 C202 C201 108.7(3) . .
O21 C202 H20C 109.9 . .
C201 C202 H20C 109.9 . .
O21 C202 H20D 109.9 . .
C201 C202 H20D 109.9 . .
H20C C202 H20D 108.3 . .
O21 C203 C204 109.0(3) . .
O21 C203 H20E 109.9 . .
C204 C203 H20E 109.9 . .
O21 C203 H20F 109.9 . .
C204 C203 H20F 109.9 . .
H20E C203 H20F 108.3 . .
O22 C204 C203 109.7(3) . .
O22 C204 H20G 109.7 . .
C203 C204 H20G 109.7 . .
O22 C204 H20H 109.7 . .
C203 C204 H20H 109.7 . .
H20G C204 H20H 108.2 . .
O22 C205 C206 110.5(3) . .
O22 C205 H20I 109.5 . .
C206 C205 H20I 109.5 . .
O22 C205 H20J 109.5 . .
C206 C205 H20J 109.5 . .
H20I C205 H20J 108.1 . .
N22 C206 C205 114.4(3) . .
N22 C206 H20K 108.7 . .
C205 C206 H20K 108.7 . .
N22 C206 H20L 108.7 . .
C205 C206 H20L 108.7 . .
H20K C206 H20L 107.6 . .
N21 C207 C208 114.0(3) . .
N21 C207 H20M 108.7 . .
C208 C207 H20M 108.7 . .
N21 C207 H20N 108.7 . .
C208 C207 H20N 108.7 . .
H20M C207 H20N 107.6 . .
O23 C208 C207 109.8(3) . .
O23 C208 H20O 109.7 . .
C207 C208 H20O 109.7 . .
O23 C208 H20P 109.7 . .
C207 C208 H20P 109.7 . .
H20O C208 H20P 108.2 . .
O23 C209 C210 108.8(3) . .
O23 C209 H20Q 109.9 . .
C210 C209 H20Q 109.9 . .
O23 C209 H20R 109.9 . .
C210 C209 H20R 109.9 . .
H20Q C209 H20R 108.3 . .
O24 C210 C209 109.3(3) . .
O24 C210 H21A 109.8 . .
C209 C210 H21A 109.8 . .
O24 C210 H21B 109.8 . .
C209 C210 H21B 109.8 . .
H21A C210 H21B 108.3 . .
O24 C211 C212 109.5(3) . .
O24 C211 H21C 109.8 . .
C212 C211 H21C 109.8 . .
O24 C211 H21D 109.8 . .
C212 C211 H21D 109.8 . .
H21C C211 H21D 108.2 . .
N22 C212 C211 113.7(3) . .
N22 C212 H21E 108.8 . .
C211 C212 H21E 108.8 . .
N22 C212 H21F 108.8 . .
C211 C212 H21F 108.8 . .
H21E C212 H21F 107.7 . .
N21 C213 C214 113.2(3) . .
N21 C213 H21G 108.9 . .
C214 C213 H21G 108.9 . .
N21 C213 H21H 108.9 . .
C214 C213 H21H 108.9 . .
H21G C213 H21H 107.8 . .
O25 C214 C213 108.1(3) . .
O25 C214 H21I 110.1 . .
C213 C214 H21I 110.1 . .
O25 C214 H21J 110.1 . .
C213 C214 H21J 110.1 . .
H21I C214 H21J 108.4 . .
O25 C215 C216 108.7(3) . .
O25 C215 H21K 110.0 . .
C216 C215 H21K 110.0 . .
O25 C215 H21L 110.0 . .
C216 C215 H21L 110.0 . .
H21K C215 H21L 108.3 . .
O26 C216 C215 109.7(3) . .
O26 C216 H21M 109.7 . .
C215 C216 H21M 109.7 . .
O26 C216 H21N 109.7 . .
C215 C216 H21N 109.7 . .
H21M C216 H21N 108.2 . .
O26 C217 C218 109.9(3) . .
O26 C217 H21O 109.7 . .
C218 C217 H21O 109.7 . .
O26 C217 H21P 109.7 . .
C218 C217 H21P 109.7 . .
H21O C217 H21P 108.2 . .
N22 C218 C217 113.8(3) . .
N22 C218 H21Q 108.8 . .
C217 C218 H21Q 108.8 . .
N22 C218 H21R 108.8 . .
C217 C218 H21R 108.8 . .
H21Q C218 H21R 107.7 . .
C5Q N1Q C1Q 122.0(6) . .
C2Q C1Q N1Q 117.5(5) . .
C2Q C1Q H1Q 121.2 . .
N1Q C1Q H1Q 121.2 . .
C1Q C2Q C3Q 123.5(5) . .
C1Q C2Q H2Q 118.2 . .
C3Q C2Q H2Q 118.2 . .
C2Q C3Q C4Q 117.4(5) . .
C2Q C3Q H3Q 121.3 . .
C4Q C3Q H3Q 121.3 . .
C5Q C4Q C3Q 121.1(6) . .
C5Q C4Q H4Q 119.5 . .
C3Q C4Q H4Q 119.5 . .
C4Q C5Q N1Q 118.4(5) . .
C4Q C5Q H5Q 120.8 . .
N1Q C5Q H5Q 120.8 . .
C5S N1S C1S 118.0(8) . .
C2S C1S N1S 115.9(7) . .
C2S C1S H1S 122.0 . .
N1S C1S H1S 122.0 . .
C3S C2S C1S 119.3(7) . .
C3S C2S H2S 120.4 . .
C1S C2S H2S 120.4 . .
C4S C3S C2S 123.2(8) . .
C4S C3S H3S 118.4 . .
C2S C3S H3S 118.4 . .
C3S C4S C5S 122.4(8) . .
C3S C4S H4S 118.8 . .
C5S C4S H4S 118.8 . .
N1S C5S C4S 120.9(8) . .
N1S C5S H5S 119.6 . .
C4S C5S H5S 119.6 . .
C5P N1P C1P 119.2(6) . .
C2P C1P N1P 118.3(6) . .
C2P C1P H1P 120.8 . .
N1P C1P H1P 120.8 . .
C1P C2P C3P 121.3(6) . .
C1P C2P H2P 119.4 . .
C3P C2P H2P 119.4 . .
C4P C3P C2P 120.7(6) . .
C4P C3P H3P 119.7 . .
C2P C3P H3P 119.7 . .
C3P C4P C5P 119.1(6) . .
C3P C4P H4P 120.5 . .
C5P C4P H4P 120.5 . .
N1P C5P C4P 121.3(6) . .
N1P C5P H5P 119.3 . .
C4P C5P H5P 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 P2 2.4742(9) .
Zn1 P2 2.4742(9) 14
Zn1 P3 2.4984(9) .
Zn1 P3 2.4984(9) 14
P1 P4 2.1630(14) .
P1 P2 2.2037(12) .
P1 P3 2.2084(13) .
P2 P5 2.1679(12) .
P3 P6 2.1658(14) .
P4 P7 2.1387(14) .
P5 P6 2.2407(12) .
P5 P7 2.2604(12) .
P6 P7 2.2498(12) .
K1 O12 2.777(3) .
K1 O14 2.796(3) .
K1 O15 2.797(2) .
K1 O16 2.857(3) .
K1 O11 2.863(3) .
K1 O13 2.893(3) .
K1 N11 2.994(3) .
K1 N12 3.001(3) .
K2 O25 2.796(2) .
K2 O23 2.818(3) .
K2 O26 2.819(2) .
K2 O22 2.845(3) .
K2 O24 2.848(3) .
K2 O21 2.888(3) .
K2 N22 3.007(3) .
K2 N21 3.025(3) .
N11 C107 1.466(5) .
N11 C101 1.481(6) .
N11 C113 1.487(5) .
N12 C118 1.467(5) .
N12 C106 1.467(6) .
N12 C112 1.476(6) .
N21 C201 1.458(6) .
N21 C213 1.469(5) .
N21 C207 1.481(5) .
N22 C218 1.458(4) .
N22 C212 1.469(5) .
N22 C206 1.476(4) .
O11 C102 1.415(6) .
O11 C103 1.439(5) .
O12 C104 1.416(5) .
O12 C105 1.448(5) .
O13 C109 1.421(5) .
O13 C108 1.423(5) .
O14 C110 1.415(5) .
O14 C111 1.435(5) .
O15 C115 1.427(4) .
O15 C114 1.436(5) .
O16 C116 1.425(5) .
O16 C117 1.430(5) .
O21 C202 1.425(5) .
O21 C203 1.428(5) .
O22 C204 1.413(5) .
O22 C205 1.436(4) .
O23 C208 1.427(4) .
O23 C209 1.432(5) .
O24 C210 1.416(5) .
O24 C211 1.429(4) .
O25 C214 1.427(4) .
O25 C215 1.440(4) .
O26 C217 1.429(4) .
O26 C216 1.432(4) .
C101 C102 1.489(7) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.481(7) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C105 C106 1.480(7) .
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 H10K 0.9900 .
C106 H10L 0.9900 .
C107 C108 1.473(7) .
C107 H10M 0.9900 .
C107 H10N 0.9900 .
C108 H10O 0.9900 .
C108 H10P 0.9900 .
C109 C110 1.499(7) .
C109 H10Q 0.9900 .
C109 H10R 0.9900 .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.508(6) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 H11E 0.9900 .
C112 H11F 0.9900 .
C113 C114 1.501(5) .
C113 H11G 0.9900 .
C113 H11H 0.9900 .
C114 H11I 0.9900 .
C114 H11J 0.9900 .
C115 C116 1.488(6) .
C115 H11K 0.9900 .
C115 H11L 0.9900 .
C116 H11M 0.9900 .
C116 H11N 0.9900 .
C117 C118 1.514(6) .
C117 H11O 0.9900 .
C117 H11P 0.9900 .
C118 H11Q 0.9900 .
C118 H11R 0.9900 .
C201 C202 1.511(6) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.498(6) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
C205 C206 1.504(6) .
C205 H20I 0.9900 .
C205 H20J 0.9900 .
C206 H20K 0.9900 .
C206 H20L 0.9900 .
C207 C208 1.510(6) .
C207 H20M 0.9900 .
C207 H20N 0.9900 .
C208 H20O 0.9900 .
C208 H20P 0.9900 .
C209 C210 1.508(6) .
C209 H20Q 0.9900 .
C209 H20R 0.9900 .
C210 H21A 0.9900 .
C210 H21B 0.9900 .
C211 C212 1.510(5) .
C211 H21C 0.9900 .
C211 H21D 0.9900 .
C212 H21E 0.9900 .
C212 H21F 0.9900 .
C213 C214 1.515(5) .
C213 H21G 0.9900 .
C213 H21H 0.9900 .
C214 H21I 0.9900 .
C214 H21J 0.9900 .
C215 C216 1.489(5) .
C215 H21K 0.9900 .
C215 H21L 0.9900 .
C216 H21M 0.9900 .
C216 H21N 0.9900 .
C217 C218 1.504(5) .
C217 H21O 0.9900 .
C217 H21P 0.9900 .
C218 H21Q 0.9900 .
C218 H21R 0.9900 .
N1Q C5Q 1.367(8) .
N1Q C1Q 1.372(8) .
C1Q C2Q 1.322(7) .
C1Q H1Q 0.9500 .
C2Q C3Q 1.364(7) .
C2Q H2Q 0.9500 .
C3Q C4Q 1.386(7) .
C3Q H3Q 0.9500 .
C4Q C5Q 1.346(8) .
C4Q H4Q 0.9500 .
C5Q H5Q 0.9500 .
N1S C5S 1.317(12) .
N1S C1S 1.466(11) .
C1S C2S 1.369(10) .
C1S H1S 0.9500 .
C2S C3S 1.328(10) .
C2S H2S 0.9500 .
C3S C4S 1.255(11) .
C3S H3S 0.9500 .
C4S C5S 1.316(13) .
C4S H4S 0.9500 .
C5S H5S 0.9500 .
N1P C5P 1.320(8) .
N1P C1P 1.411(9) .
C1P C2P 1.353(10) .
C1P H1P 0.9500 .
C2P C3P 1.356(8) .
C2P H2P 0.9500 .
C3P C4P 1.325(8) .
C3P H3P 0.9500 .
C4P C5P 1.398(9) .
C4P H4P 0.9500 .
C5P H5P 0.9500 .
