#------------------------------------------------------------------------------
#$Date: 2025-11-12 02:15:01 +0200 (Wed, 12 Nov 2025) $
#$Revision: 303271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/98/7719863.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_7719863
loop_
_publ_author_name
'Yadav, Archana'
'Angamuthu, Raja'
'Butcher, R. J.'
'Singh, Ritika Gautam'
'Chaudhary, Kajal'
'Dewan, Sayari'
_publ_section_title
;
 Hemiparetic Koneramine NNP Ligand Comprising Strategic Hard and Soft
 Donors: Transition Metal Complexes, CS2 Activation and Therapeutic
 Potential
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02106E
_journal_year                    2025
_chemical_formula_moiety         'C33 H30 N3 P'
_chemical_formula_sum            'C33 H30 N3 P'
_chemical_formula_weight         499.600
_chemical_name_systematic        10febc
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.2438(3)
_cell_length_b                   24.9067(7)
_cell_length_c                   35.1266(9)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.39
_cell_volume                     10711.9(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            167147
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.54
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.9186.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       needle
_exptl_crystal_F_000             4227.806
_exptl_crystal_preparation       'slow diffusion'
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.5097
_refine_diff_density_min         -0.5495
_refine_diff_density_rms         0.0957
_refine_ls_d_res_high            0.7492
_refine_ls_d_res_low             8.0124
_refine_ls_goodness_of_fit_ref   1.1072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    114
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1072
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+8.7498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              0
_reflns_number_gt                9415
_reflns_number_total             13318
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02106e2.cif
_cod_data_source_block           10febc_0m
_cod_database_code               7719863
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C7(H7a,H7b), C14(H14a,H14b), C016(H01a,H01b), C01A(H01c,H01d),
  C01K(H01g,H01k)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C33(H33), C00P(H00P), C10(H10), C4(H4), C27(H27), C1(H1),
 C00W(H00W), C17(H17), C010(H010), C20(H20), C9(H9), C21(H21), C26(H26),
 C23(H23), C29(H29), C018(H018), C019(H019), C25(H25), C01C(H01e), C18(H18),
 C32(H32), C01F(H01F), C2(H2), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L),
 C31(H31), C30(H30), C01O(H01O), C19(H19), C01Q(H01Q), C01R(H01R), C3(H3),
 C01T(H01T), C01U(H01U), C24(H24), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-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_refinement_flags_posn
P3 P 0.36359(4) 0.373691(19) 0.487059(14) 0.01799(10) Uani 1.000000 .
P02 P 0.12343(4) 0.231459(19) 0.753483(14) 0.02019(11) Uani 1.000000 .
N4 N 0.55956(13) 0.22910(6) 0.53176(4) 0.0206(3) Uani 1.000000 .
N004 N 0.24349(13) 0.33721(6) 0.76703(4) 0.0202(3) Uani 1.000000 .
N2 N 0.53401(12) 0.28569(6) 0.48208(4) 0.0183(3) Uani 1.000000 .
N1 N 0.39235(13) 0.18366(6) 0.45269(5) 0.0216(3) Uani 1.000000 .
N007 N 0.10809(15) 0.43392(7) 0.80599(5) 0.0277(4) Uani 1.000000 .
N008 N 0.25058(14) 0.39707(7) 0.71885(5) 0.0244(4) Uani 1.000000 .
C5 C 0.48513(15) 0.18927(7) 0.47256(5) 0.0176(4) Uani 1.000000 .
C00A C 0.23536(15) 0.22163(7) 0.78796(5) 0.0188(4) Uani 1.000000 .
C8 C 0.52328(15) 0.35277(7) 0.43144(5) 0.0186(4) Uani 1.000000 .
C22 C 0.27932(15) 0.43474(7) 0.49011(5) 0.0192(4) Uani 1.000000 .
C13 C 0.46039(15) 0.39290(7) 0.44924(5) 0.0174(4) Uani 1.000000 .
C11 C 0.54751(16) 0.45926(8) 0.40898(5) 0.0217(4) Uani 1.000000 .
H11 H 0.55450(16) 0.49478(8) 0.40118(5) 0.0261(5) Uiso 1.000000 R
C12 C 0.47273(16) 0.44602(7) 0.43713(5) 0.0202(4) Uani 1.000000 .
H12 H 0.43023(16) 0.47284(7) 0.44808(5) 0.0243(5) Uiso 1.000000 R
C28 C 0.44833(15) 0.37977(7) 0.52993(5) 0.0193(4) Uani 1.000000 .
C33 C 0.54604(16) 0.40866(7) 0.53168(6) 0.0219(4) Uani 1.000000 .
H33 H 0.57039(16) 0.42715(7) 0.51030(6) 0.0263(5) Uiso 1.000000 R
C16 C 0.53628(15) 0.19484(7) 0.56128(5) 0.0185(4) Uani 1.000000 .
C00J C 0.08184(16) 0.16079(7) 0.74672(5) 0.0214(4) Uani 1.000000 .
C15 C 0.65470(15) 0.26407(7) 0.53100(5) 0.0208(4) Uani 1.000000 .
H15a H 0.64873(15) 0.29249(7) 0.54976(5) 0.0250(5) Uiso 1.000000 R
H15b H 0.72146(15) 0.24406(7) 0.53543(5) 0.0250(5) Uiso 1.000000 R
C00L C 0.20974(16) 0.42582(7) 0.68871(5) 0.0215(4) Uani 1.000000 .
C00M C 0.19005(16) 0.43324(7) 0.78069(5) 0.0208(4) Uani 1.000000 .
C00N C 0.26538(16) 0.26455(7) 0.81193(5) 0.0206(4) Uani 1.000000 .
C6 C 0.48806(15) 0.23701(7) 0.49949(5) 0.0175(4) Uani 1.000000 .
H6 H 0.41397(15) 0.24457(7) 0.50858(5) 0.0210(4) Uiso 1.000000 R
C00P C 0.28489(16) 0.17165(7) 0.79366(5) 0.0215(4) Uani 1.000000 .
H00P H 0.26637(16) 0.14304(7) 0.77792(5) 0.0258(5) Uiso 1.000000 R
C10 C 0.61178(16) 0.41995(8) 0.39245(5) 0.0225(4) Uani 1.000000 .
H10 H 0.66321(16) 0.42904(8) 0.37407(5) 0.0270(5) Uiso 1.000000 R
C4 C 0.57493(16) 0.15593(7) 0.46743(6) 0.0228(4) Uani 1.000000 .
H4 H 0.63730(16) 0.16015(7) 0.48224(6) 0.0274(5) Uiso 1.000000 R
C7 C 0.50735(16) 0.29457(7) 0.44212(5) 0.0205(4) Uani 1.000000 .
H7a H 0.55370(16) 0.27221(7) 0.42631(5) 0.0245(5) Uiso 1.000000 R
H7b H 0.43206(16) 0.28434(7) 0.43752(5) 0.0245(5) Uiso 1.000000 R
C00T C 0.18904(16) 0.38581(7) 0.75316(5) 0.0197(4) Uani 1.000000 .
H00T H 0.11340(16) 0.37723(7) 0.74636(5) 0.0236(5) Uiso 1.000000 R
C27 C 0.29616(16) 0.47573(8) 0.51644(5) 0.0218(4) Uani 1.000000 .
H27 H 0.35401(16) 0.47336(8) 0.53351(5) 0.0261(5) Uiso 1.000000 R
C1 C 0.38938(17) 0.14510(8) 0.42609(6) 0.0242(4) Uani 1.000000 .
H1 H 0.32559(17) 0.14099(8) 0.41201(6) 0.0290(5) Uiso 1.000000 R
C00W C 0.01159(16) 0.13979(8) 0.77418(6) 0.0243(4) Uani 1.000000 .
H00W H -0.00835(16) 0.16097(8) 0.79485(6) 0.0291(5) Uiso 1.000000 R
C00X C 0.18946(16) 0.24543(7) 0.70780(5) 0.0213(4) Uani 1.000000 .
C17 C 0.60777(16) 0.19061(8) 0.59251(5) 0.0226(4) Uani 1.000000 .
H17 H 0.66936(16) 0.21240(8) 0.59374(5) 0.0271(5) Uiso 1.000000 R
C14 C 0.65065(15) 0.28630(7) 0.49073(5) 0.0211(4) Uani 1.000000 .
H14a H 0.67979(15) 0.32249(7) 0.48969(5) 0.0254(5) Uiso 1.000000 R
H14b H 0.69113(15) 0.26369(7) 0.47323(5) 0.0254(5) Uiso 1.000000 R
C010 C 0.36119(16) 0.16399(8) 0.82240(6) 0.0251(4) Uani 1.000000 .
H010 H 0.39393(16) 0.13060(8) 0.82557(6) 0.0301(5) Uiso 1.000000 R
C20 C 0.42326(17) 0.12621(8) 0.59024(6) 0.0253(4) Uani 1.000000 .
H20 H 0.36094(17) 0.10488(8) 0.58963(6) 0.0304(5) Uiso 1.000000 R
C9 C 0.59881(16) 0.36668(8) 0.40358(5) 0.0222(4) Uani 1.000000 .
H9 H 0.64113(16) 0.34010(8) 0.39225(5) 0.0267(5) Uiso 1.000000 R
C21 C 0.44247(16) 0.16218(8) 0.56097(5) 0.0217(4) Uani 1.000000 .
H21 H 0.39304(16) 0.16479(8) 0.54095(5) 0.0260(5) Uiso 1.000000 R
C26 C 0.22725(17) 0.52027(8) 0.51748(6) 0.0259(4) Uani 1.000000 .
H26 H 0.23933(17) 0.54730(8) 0.53525(6) 0.0311(5) Uiso 1.000000 R
C23 C 0.19105(16) 0.43918(8) 0.46491(6) 0.0254(4) Uani 1.000000 .
H23 H 0.17776(16) 0.41200(8) 0.44736(6) 0.0305(5) Uiso 1.000000 R
C016 C 0.21973(17) 0.32024(7) 0.80587(5) 0.0223(4) Uani 1.000000 .
H01a H 0.25258(17) 0.34507(7) 0.82380(5) 0.0267(5) Uiso 1.000000 R
H01b H 0.14143(17) 0.32008(7) 0.81005(5) 0.0267(5) Uiso 1.000000 R
C29 C 0.41369(17) 0.35269(8) 0.56258(6) 0.0256(4) Uani 1.000000 .
H29 H 0.34852(17) 0.33353(8) 0.56209(6) 0.0307(5) Uiso 1.000000 R
C018 C 0.10730(17) 0.45097(8) 0.69056(6) 0.0240(4) Uani 1.000000 .
H018 H 0.06516(17) 0.44774(8) 0.71247(6) 0.0288(5) Uiso 1.000000 R
C019 C 0.27029(17) 0.43092(8) 0.65500(5) 0.0247(4) Uani 1.000000 .
H019 H 0.33802(17) 0.41428(8) 0.65289(5) 0.0296(5) Uiso 1.000000 R
C01A C 0.35869(16) 0.34290(8) 0.75719(6) 0.0242(4) Uani 1.000000 .
H01c H 0.39556(16) 0.30843(8) 0.75710(6) 0.0290(5) Uiso 1.000000 R
H01d H 0.39592(16) 0.36694(8) 0.77462(6) 0.0290(5) Uiso 1.000000 R
C25 C 0.14138(17) 0.52444(8) 0.49232(6) 0.0295(5) Uani 1.000000 .
H25 H 0.09577(17) 0.55428(8) 0.49299(6) 0.0355(6) Uiso 1.000000 R
C01C C 0.06842(18) 0.48054(8) 0.66008(6) 0.0268(4) Uani 1.000000 .
H01e H 0.00042(18) 0.49700(8) 0.66179(6) 0.0322(5) Uiso 1.000000 R
C18 C 0.58701(18) 0.15425(8) 0.62139(6) 0.0277(4) Uani 1.000000 .
H18 H 0.63522(18) 0.15173(8) 0.64177(6) 0.0332(5) Uiso 1.000000 R
C32 C 0.60713(17) 0.41009(8) 0.56491(6) 0.0259(4) Uani 1.000000 .
H32 H 0.67173(17) 0.42969(8) 0.56576(6) 0.0311(5) Uiso 1.000000 R
C01F C 0.11236(18) 0.12779(8) 0.71654(6) 0.0287(5) Uani 1.000000 .
H01F H 0.15942(18) 0.14082(8) 0.69792(6) 0.0345(5) Uiso 1.000000 R
C2 C 0.47567(18) 0.11118(8) 0.41842(6) 0.0275(4) Uani 1.000000 .
H2 H 0.47066(18) 0.08548(8) 0.39929(6) 0.0330(5) Uiso 1.000000 R
C01H C 0.12998(18) 0.27479(8) 0.68127(6) 0.0275(4) Uani 1.000000 .
H01H H 0.06262(18) 0.28909(8) 0.68811(6) 0.0330(5) Uiso 1.000000 R
C01I C -0.02910(17) 0.08813(9) 0.77135(6) 0.0289(5) Uani 1.000000 .
H01I H -0.07691(17) 0.07508(9) 0.78973(6) 0.0346(6) Uiso 1.000000 R
C01J C 0.29175(18) 0.22613(8) 0.69739(6) 0.0292(5) Uani 1.000000 .
H01J H 0.33396(18) 0.20768(8) 0.71509(6) 0.0351(6) Uiso 1.000000 R
C01K C 0.35235(16) 0.36665(8) 0.71732(6) 0.0248(4) Uani 1.000000 .
H01g H 0.41419(16) 0.38988(8) 0.71217(6) 0.0298(5) Uiso 1.000000 R
H01k H 0.34919(16) 0.33873(8) 0.69810(6) 0.0298(5) Uiso 1.000000 R
C01L C 0.00158(19) 0.05593(9) 0.74108(6) 0.0322(5) Uani 1.000000 .
H01L H -0.02578(19) 0.02123(9) 0.73896(6) 0.0387(6) Uiso 1.000000 R
C31 C 0.57208(18) 0.38233(8) 0.59689(6) 0.0276(5) Uani 1.000000 .
H31 H 0.61370(18) 0.38279(8) 0.61903(6) 0.0331(5) Uiso 1.000000 R
C30 C 0.47513(18) 0.35400(9) 0.59574(6) 0.0298(5) Uani 1.000000 .
H30 H 0.45101(18) 0.33575(9) 0.61726(6) 0.0357(6) Uiso 1.000000 R
C01O C 0.38836(17) 0.20581(8) 0.84618(6) 0.0277(4) Uani 1.000000 .
H01O H 0.43821(17) 0.20056(8) 0.86580(6) 0.0332(5) Uiso 1.000000 R
C19 C 0.49543(19) 0.12149(8) 0.62044(6) 0.0298(5) Uani 1.000000 .
H19 H 0.48268(19) 0.09674(8) 0.63976(6) 0.0357(6) Uiso 1.000000 R
C01Q C 0.34094(17) 0.25597(8) 0.84072(6) 0.0264(4) Uani 1.000000 .
H01Q H 0.36022(17) 0.28424(8) 0.85666(6) 0.0316(5) Uiso 1.000000 R
C01R C 0.27098(17) 0.47227(8) 0.77990(6) 0.0301(5) Uani 1.000000 .
H01R H 0.32590(17) 0.47114(8) 0.76163(6) 0.0361(6) Uiso 1.000000 R
C3 C 0.56979(18) 0.11630(8) 0.43986(6) 0.0296(5) Uani 1.000000 .
H3 H 0.62876(18) 0.09346(8) 0.43582(6) 0.0355(6) Uiso 1.000000 R
C01T C 0.22961(18) 0.46062(8) 0.62484(6) 0.0283(5) Uani 1.000000 .
H01T H 0.27056(18) 0.46359(8) 0.60265(6) 0.0339(6) Uiso 1.000000 R
C01U C 0.12922(18) 0.48599(8) 0.62707(6) 0.0281(5) Uani 1.000000 .
H01U H 0.10314(18) 0.50630(8) 0.60679(6) 0.0337(5) Uiso 1.000000 R
C24 C 0.12322(17) 0.48388(9) 0.46595(6) 0.0305(5) Uani 1.000000 .
H24 H 0.06538(17) 0.48664(9) 0.44890(6) 0.0366(6) Uiso 1.000000 R
C01W C 0.0732(2) 0.07562(9) 0.71400(6) 0.0333(5) Uani 1.000000 .
H01W H 0.0952(2) 0.05375(9) 0.69395(6) 0.0400(6) Uiso 1.000000 R
C01X C 0.2697(2) 0.26212(9) 0.63442(6) 0.0354(5) Uani 1.000000 .
H01X H 0.2956(2) 0.26678(9) 0.60975(6) 0.0425(6) Uiso 1.000000 R
C01Y C 0.1697(2) 0.28310(9) 0.64467(6) 0.0350(5) Uani 1.000000 .
H01Y H 0.1290(2) 0.30273(9) 0.62718(6) 0.0420(6) Uiso 1.000000 R
C01Z C 0.1077(2) 0.47377(8) 0.83169(6) 0.0359(6) Uani 1.000000 .
H01Z H 0.0511(2) 0.47473(8) 0.84931(6) 0.0431(7) Uiso 1.000000 R
C020 C 0.3315(2) 0.23419(9) 0.66070(6) 0.0344(5) Uani 1.000000 .
H020 H 0.3997(2) 0.22078(9) 0.65388(6) 0.0413(6) Uiso 1.000000 R
C021 C 0.2685(2) 0.51297(9) 0.80682(7) 0.0389(6) Uani 1.000000 .
H021 H 0.3217(2) 0.53966(9) 0.80682(7) 0.0467(7) Uiso 1.000000 R
C022 C 0.1861(2) 0.51331(9) 0.83359(6) 0.0394(6) Uani 1.000000 .
H022 H 0.1836(2) 0.53954(9) 0.85241(6) 0.0473(7) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C13 P3 C22 100.84(8) . . ?
C28 P3 C22 101.60(8) . . ?
C28 P3 C13 101.92(8) . . ?
C00J P02 C00A 99.37(8) . . ?
C00X P02 C00A 105.82(9) . . ?
C00X P02 C00J 100.96(9) . . ?
C15 N4 C16 123.53(15) . . ?
C6 N4 C16 123.45(15) . . ?
C6 N4 C15 112.88(14) . . ?
C016 N004 C00T 117.38(15) . . ?
C01A N004 C00T 106.31(14) . . ?
C01A N004 C016 116.29(16) . . ?
C7 N2 C6 116.10(14) . . ?
C14 N2 C6 107.24(14) . . ?
C14 N2 C7 114.69(15) . . ?
C1 N1 C5 117.42(17) . . ?
C01Z N007 C00M 117.25(19) . . ?
C00T N008 C00L 123.59(16) . . ?
C01K N008 C00L 123.61(16) . . ?
C01K N008 C00T 111.98(15) . . ?
C6 C5 N1 115.18(16) . . ?
C4 C5 N1 122.74(17) . . ?
C4 C5 C6 121.98(16) . . ?
C00N C00A P02 119.02(14) . . ?
C00P C00A P02 122.27(14) . . ?
C00P C00A C00N 118.44(17) . . ?
C7 C8 C13 120.03(16) . . ?
C9 C8 C13 119.97(17) . . ?
C9 C8 C7 119.99(17) . . ?
C27 C22 P3 124.14(14) . . ?
C23 C22 P3 117.44(14) . . ?
C23 C22 C27 118.40(18) . . ?
C8 C13 P3 119.17(13) . . ?
C12 C13 P3 122.30(14) . . ?
C12 C13 C8 118.52(17) . . ?
C12 C11 H11 119.80(11) . . ?
C10 C11 H11 119.80(11) . . ?
C10 C11 C12 120.40(17) . . ?
C11 C12 C13 120.89(18) . . ?
H12 C12 C13 119.56(11) . . ?
H12 C12 C11 119.56(11) . . ?
C33 C28 P3 124.23(14) . . ?
C29 C28 P3 117.55(15) . . ?
C29 C28 C33 118.20(18) . . ?
H33 C33 C28 119.61(11) . . ?
C32 C33 C28 120.79(18) . . ?
C32 C33 H33 119.61(12) . . ?
C17 C16 N4 120.41(17) . . ?
C21 C16 N4 121.52(17) . . ?
C21 C16 C17 118.05(17) . . ?
C00W C00J P02 116.01(15) . . ?
C01F C00J P02 125.89(15) . . ?
C01F C00J C00W 118.08(18) . . ?
H15a C15 N4 111.35(10) . . ?
H15b C15 N4 111.35(10) . . ?
H15b C15 H15a 109.2 . . ?
C14 C15 N4 102.08(14) . . ?
C14 C15 H15a 111.35(10) . . ?
C14 C15 H15b 111.35(10) . . ?
C018 C00L N008 121.51(18) . . ?
C019 C00L N008 120.39(18) . . ?
C019 C00L C018 118.10(18) . . ?
C00T C00M N007 115.07(16) . . ?
C01R C00M N007 122.59(18) . . ?
C01R C00M C00T 122.33(18) . . ?
C016 C00N C00A 121.05(17) . . ?
C01Q C00N C00A 119.50(18) . . ?
C01Q C00N C016 119.41(17) . . ?
N2 C6 N4 101.94(14) . . ?
C5 C6 N4 113.31(15) . . ?
C5 C6 N2 113.29(15) . . ?
H6 C6 N4 109.35(10) . . ?
H6 C6 N2 109.35(9) . . ?
H6 C6 C5 109.35(10) . . ?
H00P C00P C00A 119.40(11) . . ?
C010 C00P C00A 121.20(18) . . ?
C010 C00P H00P 119.40(12) . . ?
H10 C10 C11 120.27(11) . . ?
C9 C10 C11 119.45(18) . . ?
C9 C10 H10 120.27(11) . . ?
H4 C4 C5 120.63(11) . . ?
C3 C4 C5 118.75(18) . . ?
C3 C4 H4 120.63(12) . . ?
C8 C7 N2 110.84(15) . . ?
H7a C7 N2 109.47(10) . . ?
H7a C7 C8 109.47(10) . . ?
H7b C7 N2 109.47(10) . . ?
H7b C7 C8 109.47(10) . . ?
H7b C7 H7a 108.1 . . ?
N008 C00T N004 101.53(14) . . ?
C00M C00T N004 115.15(15) . . ?
C00M C00T N008 111.90(15) . . ?
H00T C00T N004 109.32(10) . . ?
H00T C00T N008 109.32(10) . . ?
H00T C00T C00M 109.32(10) . . ?
H27 C27 C22 119.63(11) . . ?
C26 C27 C22 120.73(18) . . ?
C26 C27 H27 119.63(12) . . ?
H1 C1 N1 118.17(11) . . ?
C2 C1 N1 123.65(19) . . ?
C2 C1 H1 118.17(12) . . ?
H00W C00W C00J 119.28(12) . . ?
C01I C00W C00J 121.44(19) . . ?
C01I C00W H00W 119.28(12) . . ?
C01H C00X P02 117.15(16) . . ?
C01J C00X P02 124.25(15) . . ?
C01J C00X C01H 118.50(19) . . ?
H17 C17 C16 119.79(11) . . ?
C18 C17 C16 120.42(18) . . ?
C18 C17 H17 119.79(12) . . ?
C15 C14 N2 102.81(15) . . ?
H14a C14 N2 111.20(9) . . ?
H14a C14 C15 111.20(10) . . ?
H14b C14 N2 111.20(10) . . ?
H14b C14 C15 111.20(10) . . ?
H14b C14 H14a 109.1 . . ?
H010 C010 C00P 120.00(12) . . ?
C01O C010 C00P 120.00(18) . . ?
C01O C010 H010 120.00(12) . . ?
C21 C20 H20 119.49(12) . . ?
C19 C20 H20 119.49(12) . . ?
C19 C20 C21 121.02(19) . . ?
C10 C9 C8 120.71(18) . . ?
H9 C9 C8 119.64(11) . . ?
H9 C9 C10 119.64(11) . . ?
C20 C21 C16 120.47(18) . . ?
H21 C21 C16 119.76(11) . . ?
H21 C21 C20 119.76(12) . . ?
H26 C26 C27 119.83(12) . . ?
C25 C26 C27 120.34(19) . . ?
C25 C26 H26 119.83(12) . . ?
H23 C23 C22 119.75(11) . . ?
C24 C23 C22 120.51(19) . . ?
C24 C23 H23 119.75(12) . . ?
C00N C016 N004 108.92(15) . . ?
H01a C016 N004 109.90(10) . . ?
H01a C016 C00N 109.90(10) . . ?
H01b C016 N004 109.90(10) . . ?
H01b C016 C00N 109.90(11) . . ?
H01b C016 H01a 108.3 . . ?
H29 C29 C28 119.55(12) . . ?
C30 C29 C28 120.91(19) . . ?
C30 C29 H29 119.55(12) . . ?
H018 C018 C00L 119.70(11) . . ?
C01C C018 C00L 120.59(19) . . ?
C01C C018 H018 119.70(13) . . ?
H019 C019 C00L 119.87(12) . . ?
C01T C019 C00L 120.3(2) . . ?
C01T C019 H019 119.87(13) . . ?
H01c C01A N004 111.39(10) . . ?
H01d C01A N004 111.39(10) . . ?
H01d C01A H01c 109.3 . . ?
C01K C01A N004 101.91(15) . . ?
C01K C01A H01c 111.39(10) . . ?
C01K C01A H01d 111.39(11) . . ?
H25 C25 C26 120.15(12) . . ?
C24 C25 C26 119.69(19) . . ?
C24 C25 H25 120.15(12) . . ?
H01e C01C C018 119.50(13) . . ?
C01U C01C C018 121.0(2) . . ?
C01U C01C H01e 119.50(12) . . ?
H18 C18 C17 119.47(12) . . ?
C19 C18 C17 121.06(19) . . ?
C19 C18 H18 119.47(12) . . ?
H32 C32 C33 119.94(12) . . ?
C31 C32 C33 120.13(19) . . ?
C31 C32 H32 119.94(12) . . ?
H01F C01F C00J 119.71(12) . . ?
C01W C01F C00J 120.6(2) . . ?
C01W C01F H01F 119.71(13) . . ?
H2 C2 C1 120.80(12) . . ?
C3 C2 C1 118.40(19) . . ?
C3 C2 H2 120.80(12) . . ?
H01H C01H C00X 119.50(12) . . ?
C01Y C01H C00X 121.0(2) . . ?
C01Y C01H H01H 119.50(14) . . ?
H01I C01I C00W 120.12(12) . . ?
C01L C01I C00W 119.8(2) . . ?
C01L C01I H01I 120.12(12) . . ?
H01J C01J C00X 119.71(12) . . ?
C020 C01J C00X 120.6(2) . . ?
C020 C01J H01J 119.71(14) . . ?
C01A C01K N008 102.21(15) . . ?
H01g C01K N008 111.33(10) . . ?
H01g C01K C01A 111.33(11) . . ?
H01k C01K N008 111.33(11) . . ?
H01k C01K C01A 111.33(11) . . ?
H01k C01K H01g 109.2 . . ?
H01L C01L C01I 120.16(12) . . ?
C01W C01L C01I 119.7(2) . . ?
C01W C01L H01L 120.16(13) . . ?
H31 C31 C32 120.10(12) . . ?
C30 C31 C32 119.80(19) . . ?
C30 C31 H31 120.10(12) . . ?
C31 C30 C29 120.16(19) . . ?
H30 C30 C29 119.92(12) . . ?
H30 C30 C31 119.92(12) . . ?
H01O C01O C010 120.15(12) . . ?
C01Q C01O C010 119.69(19) . . ?
C01Q C01O H01O 120.15(12) . . ?
C18 C19 C20 118.95(19) . . ?
H19 C19 C20 120.52(12) . . ?
H19 C19 C18 120.52(12) . . ?
C01O C01Q C00N 121.15(19) . . ?
H01Q C01Q C00N 119.43(12) . . ?
H01Q C01Q C01O 119.43(12) . . ?
H01R C01R C00M 120.57(12) . . ?
C021 C01R C00M 118.9(2) . . ?
C021 C01R H01R 120.57(14) . . ?
C2 C3 C4 118.99(19) . . ?
H3 C3 C4 120.50(12) . . ?
H3 C3 C2 120.50(12) . . ?
H01T C01T C019 119.33(13) . . ?
C01U C01T C019 121.34(19) . . ?
C01U C01T H01T 119.33(12) . . ?
C01T C01U C01C 118.68(19) . . ?
H01U C01U C01C 120.66(12) . . ?
H01U C01U C01T 120.66(12) . . ?
C25 C24 C23 120.32(19) . . ?
H24 C24 C23 119.84(12) . . ?
H24 C24 C25 119.84(12) . . ?
C01L C01W C01F 120.4(2) . . ?
H01W C01W C01F 119.78(13) . . ?
H01W C01W C01L 119.78(13) . . ?
C01Y C01X H01X 119.90(13) . . ?
C020 C01X H01X 119.90(13) . . ?
C020 C01X C01Y 120.2(2) . . ?
C01X C01Y C01H 119.7(2) . . ?
H01Y C01Y C01H 120.14(14) . . ?
H01Y C01Y C01X 120.14(13) . . ?
H01Z C01Z N007 117.99(13) . . ?
C022 C01Z N007 124.0(2) . . ?
C022 C01Z H01Z 117.99(14) . . ?
C01X C020 C01J 119.9(2) . . ?
H020 C020 C01J 120.03(14) . . ?
H020 C020 C01X 120.03(13) . . ?
H021 C021 C01R 120.49(14) . . ?
C022 C021 C01R 119.0(2) . . ?
C022 C021 H021 120.49(14) . . ?
C021 C022 C01Z 118.2(2) . . ?
H022 C022 C01Z 120.90(14) . . ?
H022 C022 C021 120.90(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
P3 C22 1.8406(19) . ?
P3 C13 1.8434(18) . ?
P3 C28 1.8349(19) . ?
P02 C00A 1.8452(19) . ?
P02 C00J 1.8476(19) . ?
P02 C00X 1.830(2) . ?
N4 C16 1.373(2) . ?
N4 C15 1.455(2) . ?
N4 C6 1.446(2) . ?
N004 C00T 1.465(2) . ?
N004 C016 1.457(2) . ?
N004 C01A 1.459(2) . ?
N2 C6 1.470(2) . ?
N2 C7 1.458(2) . ?
N2 C14 1.460(2) . ?
N1 C5 1.340(2) . ?
N1 C1 1.341(2) . ?
N007 C00M 1.340(2) . ?
N007 C01Z 1.342(3) . ?
N008 C00L 1.373(2) . ?
N008 C00T 1.449(2) . ?
N008 C01K 1.459(2) . ?
C5 C6 1.520(2) . ?
C5 C4 1.390(3) . ?
C00A C00N 1.410(3) . ?
C00A C00P 1.399(3) . ?
C8 C13 1.408(3) . ?
C8 C7 1.510(2) . ?
C8 C9 1.390(3) . ?
C22 C27 1.393(3) . ?
C22 C23 1.401(3) . ?
C13 C12 1.398(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(3) . ?
C11 C10 1.384(3) . ?
C12 H12 0.9300 . ?
C28 C33 1.397(3) . ?
C28 C29 1.397(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.387(3) . ?
C16 C17 1.407(3) . ?
C16 C21 1.408(3) . ?
C00J C00W 1.394(3) . ?
C00J C01F 1.393(3) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C14 1.520(3) . ?
C00L C018 1.404(3) . ?
C00L C019 1.403(3) . ?
C00M C00T 1.527(3) . ?
C00M C01R 1.389(3) . ?
C00N C016 1.511(3) . ?
C00N C01Q 1.387(3) . ?
C6 H6 0.9800 . ?
C00P H00P 0.9300 . ?
C00P C010 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(3) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C00T H00T 0.9800 . ?
C27 H27 0.9300 . ?
C27 C26 1.394(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(3) . ?
C00W H00W 0.9300 . ?
C00W C01I 1.383(3) . ?
C00X C01H 1.391(3) . ?
C00X C01J 1.390(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C010 H010 0.9300 . ?
C010 C01O 1.376(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C20 C19 1.386(3) . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(3) . ?
C016 H01a 0.9700 . ?
C016 H01b 0.9700 . ?
C29 H29 0.9300 . ?
C29 C30 1.387(3) . ?
C018 H018 0.9300 . ?
C018 C01C 1.384(3) . ?
C019 H019 0.9300 . ?
C019 C01T 1.385(3) . ?
C01A H01c 0.9700 . ?
C01A H01d 0.9700 . ?
C01A C01K 1.522(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.388(3) . ?
C01C H01e 0.9300 . ?
C01C C01U 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.387(3) . ?
C01F H01F 0.9300 . ?
C01F C01W 1.388(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(3) . ?
C01H H01H 0.9300 . ?
C01H C01Y 1.390(3) . ?
C01I H01I 0.9300 . ?
C01I C01L 1.384(3) . ?
C01J H01J 0.9300 . ?
C01J C020 1.392(3) . ?
C01K H01g 0.9700 . ?
C01K H01k 0.9700 . ?
C01L H01L 0.9300 . ?
C01L C01W 1.383(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.381(3) . ?
C30 H30 0.9300 . ?
C01O H01O 0.9300 . ?
C01O C01Q 1.391(3) . ?
C19 H19 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C021 1.387(3) . ?
C3 H3 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C01U 1.384(3) . ?
C01U H01U 0.9300 . ?
C24 H24 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C01Y 1.379(3) . ?
C01X C020 1.382(3) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C022 1.377(3) . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C021 C022 1.379(4) . ?
C022 H022 0.9300 . ?
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
P3 C22 C27 C26 -178.63(15) . . . . ?
P3 C22 C23 C24 179.22(15) . . . . ?
P3 C13 C8 C7 2.79(17) . . . . ?
P3 C13 C8 C9 -178.28(14) . . . . ?
P3 C13 C12 C11 179.01(14) . . . . ?
P3 C28 C33 C32 -178.15(15) . . . . ?
P3 C28 C29 C30 177.98(15) . . . . ?
P02 C00A C00N C016 -9.29(17) . . . . ?
P02 C00A C00N C01Q 172.97(14) . . . . ?
P02 C00A C00P C010 -173.42(15) . . . . ?
P02 C00J C00W C01I 177.13(14) . . . . ?
P02 C00J C01F C01W -178.13(18) . . . . ?
P02 C00X C01H C01Y -174.15(15) . . . . ?
P02 C00X C01J C020 173.61(18) . . . . ?
N4 C16 C17 C18 -176.92(18) . . . . ?
N4 C16 C21 C20 177.08(18) . . . . ?
N4 C15 C14 N2 29.25(15) . . . . ?
N4 C6 N2 C7 158.97(13) . . . . ?
N4 C6 N2 C14 29.24(15) . . . . ?
N4 C6 C5 N1 152.73(15) . . . . ?
N4 C6 C5 C4 -30.90(19) . . . . ?
N004 C00T N008 C00L 155.49(14) . . . . ?
N004 C00T N008 C01K -14.44(17) . . . . ?
N004 C00T C00M N007 -86.55(17) . . . . ?
N004 C00T C00M C01R 92.49(18) . . . . ?
N004 C016 C00N C00A -55.89(18) . . . . ?
N004 C016 C00N C01Q 121.84(16) . . . . ?
N004 C01A C01K N008 30.10(16) . . . . ?
N2 C6 C5 N1 -91.76(16) . . . . ?
N2 C6 C5 C4 84.61(17) . . . . ?
N2 C7 C8 C13 -62.36(18) . . . . ?
N2 C7 C8 C9 118.71(16) . . . . ?
N1 C5 C4 C3 2.1(2) . . . . ?
N1 C1 C2 C3 1.5(2) . . . . ?
N007 C00M C00T N008 158.19(16) . . . . ?
N007 C00M C01R C021 1.5(2) . . . . ?
N007 C01Z C022 C021 1.9(3) . . . . ?
N008 C00L C018 C01C 178.90(19) . . . . ?
N008 C00L C019 C01T -179.03(18) . . . . ?
N008 C00T C00M C01R -22.8(2) . . . . ?
C5 C4 C3 C2 -0.1(2) . . . . ?
C00A C00N C01Q C01O 0.5(2) . . . . ?
C00A C00P C010 C01O 0.8(2) . . . . ?
C8 C13 C12 C11 -1.9(2) . . . . ?
C8 C9 C10 C11 -1.0(2) . . . . ?
C22 C27 C26 C25 -0.2(2) . . . . ?
C22 C23 C24 C25 -0.8(2) . . . . ?
C13 C12 C11 C10 -0.3(2) . . . . ?
C28 C33 C32 C31 0.5(2) . . . . ?
C28 C29 C30 C31 0.0(2) . . . . ?
C33 C32 C31 C30 -1.1(2) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C16 C21 C20 C19 0.0(2) . . . . ?
C00J C00W C01I C01L 1.2(2) . . . . ?
C00J C01F C01W C01L 1.1(3) . . . . ?
C00L C018 C01C C01U 0.1(2) . . . . ?
C00L C019 C01T C01U 0.2(2) . . . . ?
C00M C01R C021 C022 0.2(2) . . . . ?
C00N C01Q C01O C010 0.8(2) . . . . ?
C00P C010 C01O C01Q -1.5(2) . . . . ?
C4 C3 C2 C1 -1.6(2) . . . . ?
C27 C26 C25 C24 0.3(2) . . . . ?
C00W C01I C01L C01W 0.3(2) . . . . ?
C00X C01H C01Y C01X -0.2(2) . . . . ?
C00X C01J C020 C01X 0.8(2) . . . . ?
C17 C18 C19 C20 -1.0(2) . . . . ?
C26 C25 C24 C23 0.1(2) . . . . ?
C29 C30 C31 C32 0.9(2) . . . . ?
C018 C01C C01U C01T 0.9(2) . . . . ?
C019 C01T C01U C01C -1.0(2) . . . . ?
C01F C01W C01L C01I -1.5(3) . . . . ?
C01H C01Y C01X C020 -1.7(3) . . . . ?
C01J C020 C01X C01Y 1.5(3) . . . . ?
C01R C021 C022 C01Z -1.8(3) . . . . ?
