#------------------------------------------------------------------------------
#$Date: 2023-05-06 04:32:54 +0300 (Sat, 06 May 2023) $
#$Revision: 283546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569072.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_1569072
loop_
_publ_author_name
'Kaluarachchige Don, Umesh I.'
'Almaat, Ahmad S.'
'Ward, Cassandra L.'
'Groysman, Stanislav'
_publ_section_title
;
 Studies Relevant to the Functional Model of Mo-Cu CODH: In Situ Reactions
 of Cu(I)-L Complexes with Mo(VI) and Synthesis of Stable Structurally
 Characterized Heterotetranuclear
 MoVI₂CuI₂ Complex.
;
_journal_issue                   8
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              3644
_journal_paper_doi               10.3390/molecules28083644
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C51 H55 Cu N5 O3, F6 P, C4 H10 O'
_chemical_formula_sum            'C55 H65 Cu F6 N5 O4 P'
_chemical_formula_weight         1068.670
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-01-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                112.847(1)
_cell_angle_beta                 92.606(1)
_cell_angle_gamma                109.383(1)
_cell_formula_units_Z            2
_cell_length_a                   13.6310(5)
_cell_length_b                   14.4630(6)
_cell_length_c                   15.8288(6)
_cell_measurement_reflns_used    10752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.36
_cell_volume                     2657.65(18)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9968
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.9960
_diffrn_reflns_Laue_measured_fraction_max 0.9968
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            136640
_diffrn_reflns_point_group_measured_fraction_full 0.9960
_diffrn_reflns_point_group_measured_fraction_max 0.9968
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.9272
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1121.700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.4999
_refine_diff_density_min         -0.3728
_refine_diff_density_rms         0.0635
_refine_ls_d_res_high            0.7696
_refine_ls_d_res_low             8.6303
_refine_ls_goodness_of_fit_ref   1.0400
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    99
_refine_ls_number_parameters     668
_refine_ls_number_reflns         12161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0400
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+1.7867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                10752
_reflns_number_total             12161
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            sg988_0m.cif
_cod_data_source_block           sg988_0m
_cod_database_code               1569072
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C53(H53a,H53b), C15(H15a,H15b), C50(H50a,H50b), C51(H51a,H51b)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C18(H18), C17(H17), C42(H42), C46(H46), C45(H45),
 C44(H44), C35(H35), C37(H37), C24(H24), C22(H22), C13(H13), C12(H12), C56(H56),
  C10(H10), C7(H7), C54(H54), C5(H5)
2.c Idealised Me refined as rotating group:
 C55(H55a,H55b,H55c), C39(H39a,H39b,H39c), C40(H40a,H40b,H40c), C41(H41a,H41b,
 H41c), C57(H57a,H57b,H57c), C30(H30a,H30b,H30c), C58(H58a,H58b,H58c), C31(H31a,
 H31b,H31c), C4(H4a,H4b,H4c), C9(H9a,H9b,H9c), C49(H49a,H49b,H49c), C52(H52a,
 H52b,H52c)
;
_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,-y,-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_refinement_flags_posn
Cu1 Cu 0.247479(15) 0.147598(15) 0.808145(13) 0.01930(6) Uani 1.000000 .
P1 P 0.61924(4) 0.77130(3) 0.84414(3) 0.02471(10) Uani 1.000000 .
O3 O 0.23556(8) -0.04159(9) 0.46431(7) 0.0182(2) Uani 1.000000 .
F5 F 0.73049(10) 0.83516(9) 0.91498(9) 0.0416(3) Uani 1.000000 .
F3 F 0.57524(11) 0.71024(10) 0.90753(10) 0.0450(3) Uani 1.000000 .
F6 F 0.66305(12) 0.83150(12) 0.78001(10) 0.0548(4) Uani 1.000000 .
F4 F 0.65895(9) 0.67683(10) 0.78551(9) 0.0410(3) Uani 1.000000 .
F2 F 0.50714(9) 0.70502(10) 0.77264(9) 0.0448(3) Uani 1.000000 .
F1 F 0.57917(11) 0.86509(10) 0.90150(8) 0.0438(3) Uani 1.000000 .
O1 O 0.55421(10) 0.15905(10) 0.56436(9) 0.0257(3) Uani 1.000000 .
H1 H 0.510(2) 0.111(2) 0.5238(18) 0.0386(4) Uiso 1.000000 R
O2 O 0.69458(11) 0.35367(11) 0.69038(9) 0.0303(3) Uani 1.000000 .
N3 N 0.32378(11) 0.04950(11) 0.81068(9) 0.0211(3) Uani 1.000000 .
N1 N 0.24983(10) 0.06971(10) 0.65269(9) 0.0160(2) Uani 1.000000 .
N4 N 0.40836(10) 0.04977(10) 0.41336(9) 0.0184(3) Uani 1.000000 .
N2 N 0.34262(11) 0.27683(11) 0.78968(9) 0.0208(3) Uani 1.000000 .
C1 C 0.15196(13) 0.16869(13) 0.88538(11) 0.0217(3) Uani 1.000000 .
O4 O 0.18239(12) 0.59861(13) 0.67235(11) 0.0423(3) Uani 1.000000 .
C20 C 0.33533(14) 0.02037(16) 0.88038(13) 0.0294(4) Uani 1.000000 .
H20 H 0.32062(14) 0.05910(16) 0.93898(13) 0.0353(4) Uiso 1.000000 R
C19 C 0.36778(16) -0.06371(17) 0.87012(15) 0.0351(4) Uani 1.000000 .
H19 H 0.37882(16) -0.07980(17) 0.92168(15) 0.0422(5) Uiso 1.000000 R
C18 C 0.38390(15) -0.12402(17) 0.78362(16) 0.0353(4) Uani 1.000000 .
H18 H 0.40312(15) -0.18425(17) 0.77390(16) 0.0424(5) Uiso 1.000000 R
C17 C 0.37141(13) -0.09474(14) 0.71124(13) 0.0262(3) Uani 1.000000 .
H17 H 0.38111(13) -0.13536(14) 0.65089(13) 0.0315(4) Uiso 1.000000 R
C16 C 0.34473(11) -0.00589(13) 0.72794(11) 0.0187(3) Uani 1.000000 .
C53 C 0.34381(12) 0.03999(12) 0.65742(11) 0.0180(3) Uani 1.000000 .
H53a H 0.40946(12) 0.10510(12) 0.67487(11) 0.0216(3) Uiso 1.000000 R
H53b H 0.34258(12) -0.01431(12) 0.59502(11) 0.0216(3) Uiso 1.000000 R
C21 C 0.15555(12) -0.02479(12) 0.59435(10) 0.0163(3) Uani 1.000000 .
C26 C 0.14889(12) -0.08387(12) 0.49840(10) 0.0163(3) Uani 1.000000 .
C25 C 0.06129(12) -0.17677(12) 0.44383(10) 0.0164(3) Uani 1.000000 .
C27 C 0.05586(12) -0.24386(12) 0.34012(10) 0.0174(3) Uani 1.000000 .
C55 C 0.04039(13) -0.36050(12) 0.32352(12) 0.0232(3) Uani 1.000000 .
H55a H 0.0300(11) -0.4053(3) 0.25637(14) 0.0348(5) Uiso 1.000000 GR
H55b H 0.1034(5) -0.35971(17) 0.3567(8) 0.0348(5) Uiso 1.000000 GR
H55c H -0.0220(6) -0.3907(4) 0.3470(8) 0.0348(5) Uiso 1.000000 GR
C32 C 0.15886(12) -0.19385(12) 0.31125(10) 0.0170(3) Uani 1.000000 .
C33 C 0.23917(12) -0.09840(12) 0.37269(10) 0.0161(3) Uani 1.000000 .
C34 C 0.33068(12) -0.04959(12) 0.34493(11) 0.0175(3) Uani 1.000000 .
C42 C 0.42995(12) 0.13548(12) 0.39939(11) 0.0184(3) Uani 1.000000 .
H42 H 0.39496(12) 0.13121(12) 0.34392(11) 0.0221(3) Uiso 1.000000 R
C43 C 0.50778(12) 0.23951(12) 0.46792(11) 0.0185(3) Uani 1.000000 .
C48 C 0.56571(12) 0.24601(13) 0.54679(11) 0.0195(3) Uani 1.000000 .
C47 C 0.63856(12) 0.34698(13) 0.61291(11) 0.0221(3) Uani 1.000000 .
C46 C 0.65165(13) 0.43981(13) 0.60131(12) 0.0246(3) Uani 1.000000 .
H46 H 0.70062(13) 0.50802(13) 0.64655(12) 0.0296(4) Uiso 1.000000 R
C45 C 0.59314(14) 0.43384(13) 0.52330(13) 0.0259(3) Uani 1.000000 .
H45 H 0.60200(14) 0.49814(13) 0.51602(13) 0.0311(4) Uiso 1.000000 R
C44 C 0.52240(13) 0.33489(13) 0.45661(12) 0.0227(3) Uani 1.000000 .
H44 H 0.48364(13) 0.33116(13) 0.40318(12) 0.0272(4) Uiso 1.000000 R
C35 C 0.34464(12) -0.10019(13) 0.25530(11) 0.0199(3) Uani 1.000000 .
H35 H 0.40707(12) -0.06727(13) 0.23656(11) 0.0239(4) Uiso 1.000000 R
C36 C 0.26770(13) -0.19988(13) 0.19127(11) 0.0195(3) Uani 1.000000 .
C38 C 0.29012(14) -0.25761(13) 0.09438(11) 0.0241(3) Uani 1.000000 .
C39 C 0.38336(16) -0.29180(16) 0.10699(13) 0.0321(4) Uani 1.000000 .
H39a H 0.3976(8) -0.3302(11) 0.04556(15) 0.0482(6) Uiso 1.000000 GR
H39b H 0.4467(3) -0.22720(18) 0.1448(9) 0.0482(6) Uiso 1.000000 GR
H39c H 0.3652(5) -0.3398(10) 0.1386(10) 0.0482(6) Uiso 1.000000 GR
C40 C 0.32132(17) -0.17986(15) 0.04726(12) 0.0327(4) Uani 1.000000 .
H40a H 0.3365(12) -0.2169(4) -0.0141(5) 0.0491(6) Uiso 1.000000 GR
H40b H 0.2627(5) -0.1571(10) 0.0393(10) 0.0491(6) Uiso 1.000000 GR
H40c H 0.3846(7) -0.1160(6) 0.0866(5) 0.0491(6) Uiso 1.000000 GR
C41 C 0.19302(16) -0.35860(15) 0.03069(12) 0.0314(4) Uani 1.000000 .
H41a H 0.2104(4) -0.3940(7) -0.0300(4) 0.0470(6) Uiso 1.000000 GR
H41b H 0.1730(7) -0.4091(6) 0.0598(5) 0.0470(6) Uiso 1.000000 GR
H41c H 0.1337(4) -0.3372(2) 0.0216(9) 0.0470(6) Uiso 1.000000 GR
C37 C 0.17581(12) -0.24345(12) 0.22035(11) 0.0191(3) Uani 1.000000 .
H37 H 0.12211(12) -0.30962(12) 0.17693(11) 0.0229(4) Uiso 1.000000 R
C57 C -0.03812(13) -0.24570(14) 0.28059(11) 0.0236(3) Uani 1.000000 .
H57a H -0.0397(6) -0.2857(9) 0.21407(12) 0.0355(5) Uiso 1.000000 GR
H57b H -0.10468(15) -0.2813(10) 0.2963(7) 0.0355(5) Uiso 1.000000 GR
H57c H -0.0297(6) -0.17120(14) 0.2935(7) 0.0355(5) Uiso 1.000000 GR
C24 C -0.02347(12) -0.20744(12) 0.48766(11) 0.0179(3) Uani 1.000000 .
H24 H -0.08490(12) -0.27020(12) 0.45127(11) 0.0214(3) Uiso 1.000000 R
C23 C -0.02107(12) -0.14991(12) 0.58173(11) 0.0173(3) Uani 1.000000 .
C28 C -0.11299(12) -0.17791(13) 0.63136(11) 0.0198(3) Uani 1.000000 .
C30 C -0.07567(15) -0.19547(17) 0.71456(13) 0.0303(4) Uani 1.000000 .
H30a H -0.0514(11) -0.2559(8) 0.69221(17) 0.0454(6) Uiso 1.000000 GR
H30b H -0.0171(8) -0.1294(4) 0.7584(5) 0.0454(6) Uiso 1.000000 GR
H30c H -0.1346(3) -0.2124(12) 0.7463(6) 0.0454(6) Uiso 1.000000 GR
C58 C -0.14993(14) -0.08263(14) 0.66632(13) 0.0270(4) Uani 1.000000 .
H58a H -0.1771(10) -0.0738(7) 0.61275(14) 0.0405(5) Uiso 1.000000 GR
H58b H -0.2063(8) -0.0971(5) 0.7012(8) 0.0405(5) Uiso 1.000000 GR
H58c H -0.0900(3) -0.0161(3) 0.7074(8) 0.0405(5) Uiso 1.000000 GR
C31 C -0.20738(14) -0.28018(14) 0.56638(13) 0.0295(4) Uani 1.000000 .
H31a H -0.2321(7) -0.2705(5) 0.5124(5) 0.0442(6) Uiso 1.000000 GR
H31b H -0.1856(3) -0.3423(3) 0.5447(8) 0.0442(6) Uiso 1.000000 GR
H31c H -0.2650(5) -0.2933(7) 0.6003(3) 0.0442(6) Uiso 1.000000 GR
C22 C 0.07119(12) -0.05847(12) 0.63422(10) 0.0171(3) Uani 1.000000 .
H22 H 0.07550(12) -0.01872(12) 0.69910(10) 0.0205(3) Uiso 1.000000 R
C15 C 0.27166(12) 0.15932(12) 0.62383(11) 0.0188(3) Uani 1.000000 .
H15a H 0.30549(12) 0.14357(12) 0.56862(11) 0.0226(3) Uiso 1.000000 R
H15b H 0.20388(12) 0.16443(12) 0.60558(11) 0.0226(3) Uiso 1.000000 R
C14 C 0.34373(12) 0.26647(12) 0.70204(11) 0.0189(3) Uani 1.000000 .
C13 C 0.40665(13) 0.35105(13) 0.68278(12) 0.0233(3) Uani 1.000000 .
H13 H 0.40680(13) 0.34157(13) 0.61995(12) 0.0280(4) Uiso 1.000000 R
C12 C 0.46900(14) 0.44920(14) 0.75648(13) 0.0293(4) Uani 1.000000 .
H12 H 0.51221(14) 0.50804(14) 0.74493(13) 0.0352(4) Uiso 1.000000 R
C56 C 0.46731(14) 0.46008(14) 0.84708(13) 0.0306(4) Uani 1.000000 .
H56 H 0.50906(14) 0.52659(14) 0.89883(13) 0.0368(5) Uiso 1.000000 R
C10 C 0.40403(14) 0.37279(14) 0.86095(12) 0.0270(4) Uani 1.000000 .
H10 H 0.40352(14) 0.38033(14) 0.92327(12) 0.0324(4) Uiso 1.000000 R
N5 N 0.10633(11) 0.19469(11) 0.94433(10) 0.0219(3) Uani 1.000000 .
C2 C 0.06406(13) 0.24027(13) 1.02173(11) 0.0211(3) Uani 1.000000 .
C8 C -0.03569(14) 0.17938(15) 1.02943(13) 0.0272(4) Uani 1.000000 .
C7 C -0.07401(15) 0.22932(17) 1.10785(13) 0.0311(4) Uani 1.000000 .
H7 H -0.14146(15) 0.19054(17) 1.11610(13) 0.0374(5) Uiso 1.000000 R
C54 C -0.01603(15) 0.33376(17) 1.17359(12) 0.0310(4) Uani 1.000000 .
H54 H -0.04448(15) 0.36645(17) 1.22572(12) 0.0372(5) Uiso 1.000000 R
C5 C 0.08326(15) 0.39124(15) 1.16417(12) 0.0286(4) Uani 1.000000 .
H5 H 0.12272(15) 0.46277(15) 1.21044(12) 0.0343(4) Uiso 1.000000 R
C3 C 0.12614(13) 0.34573(13) 1.08783(12) 0.0229(3) Uani 1.000000 .
C4 C 0.23424(15) 0.40554(15) 1.07653(14) 0.0321(4) Uani 1.000000 .
H4a H 0.2772(4) 0.3614(5) 1.0684(11) 0.0482(6) Uiso 1.000000 GR
H4b H 0.22744(17) 0.4200(11) 1.0214(6) 0.0482(6) Uiso 1.000000 GR
H4c H 0.2687(5) 0.4743(6) 1.1323(5) 0.0482(6) Uiso 1.000000 GR
C9 C -0.09749(17) 0.06661(17) 0.95601(17) 0.0456(5) Uani 1.000000 .
H9a H -0.1158(13) 0.0692(2) 0.8966(4) 0.0685(8) Uiso 1.000000 GR
H9b H -0.0544(6) 0.0225(4) 0.9481(9) 0.0685(8) Uiso 1.000000 GR
H9c H -0.1627(7) 0.0344(6) 0.9753(6) 0.0685(8) Uiso 1.000000 GR
C49 C 0.1071(3) 0.6599(4) 0.5792(2) 0.0837(12) Uani 1.000000 .
H49a H 0.1129(17) 0.675(2) 0.5238(12) 0.1255(17) Uiso 1.000000 GR
H49b H 0.0343(4) 0.6114(10) 0.573(2) 0.1255(17) Uiso 1.000000 GR
H49c H 0.1248(14) 0.7282(12) 0.6351(9) 0.1255(17) Uiso 1.000000 GR
C50 C 0.1820(2) 0.6074(3) 0.58812(19) 0.0555(7) Uani 1.000000 .
H50a H 0.2543(2) 0.6514(3) 0.58617(19) 0.0666(8) Uiso 1.000000 R
H50b H 0.1595(2) 0.5345(3) 0.53543(19) 0.0666(8) Uiso 1.000000 R
C51 C 0.25059(15) 0.54723(17) 0.68620(14) 0.0351(4) Uani 1.000000 .
H51a H 0.22164(15) 0.46944(17) 0.64198(14) 0.0422(5) Uiso 1.000000 R
H51b H 0.32216(15) 0.58194(17) 0.67616(14) 0.0422(5) Uiso 1.000000 R
C52 C 0.25601(18) 0.5601(2) 0.78464(15) 0.0461(5) Uani 1.000000 .
H52a H 0.1843(2) 0.5279(13) 0.7942(4) 0.0691(8) Uiso 1.000000 GR
H52b H 0.3001(12) 0.5234(13) 0.7969(4) 0.0691(8) Uiso 1.000000 GR
H52c H 0.2872(14) 0.6374(2) 0.82758(16) 0.0691(8) Uiso 1.000000 GR
H2 H 0.679(2) 0.293(2) 0.6855(18) 0.041(7) Uiso 1.000000 .
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'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 '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'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 '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'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 '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
N1 Cu1 N3 81.11(5) . . ?
N2 Cu1 N3 111.81(5) . . ?
N2 Cu1 N1 78.48(5) . . ?
C1 Cu1 N3 119.50(6) . . ?
C1 Cu1 N1 139.62(6) . . ?
C1 Cu1 N2 117.75(6) . . ?
F3 P1 F5 89.68(7) . . ?
F6 P1 F5 90.57(8) . . ?
F6 P1 F3 179.55(8) . . ?
F4 P1 F5 89.91(7) . . ?
F4 P1 F3 89.97(7) . . ?
F4 P1 F6 89.65(8) . . ?
F2 P1 F5 179.03(7) . . ?
F2 P1 F3 89.72(8) . . ?
F2 P1 F6 90.04(8) . . ?
F2 P1 F4 89.33(7) . . ?
F1 P1 F5 90.53(7) . . ?
F1 P1 F3 90.38(7) . . ?
F1 P1 F6 90.00(8) . . ?
F1 P1 F4 179.44(7) . . ?
F1 P1 F2 90.23(7) . . ?
C33 O3 C26 118.46(11) . . ?
C48 O1 H1 104.3(18) . . ?
H2 O2 C47 106.9(18) . . ?
C20 N3 Cu1 125.58(12) . . ?
C16 N3 Cu1 114.79(11) . . ?
C16 N3 C20 118.26(15) . . ?
C53 N1 Cu1 100.01(9) . . ?
C21 N1 Cu1 115.95(9) . . ?
C21 N1 C53 111.30(11) . . ?
C15 N1 Cu1 104.46(9) . . ?
C15 N1 C53 111.48(12) . . ?
C15 N1 C21 112.83(12) . . ?
C42 N4 C34 118.54(13) . . ?
C14 N2 Cu1 117.97(10) . . ?
C10 N2 Cu1 123.61(12) . . ?
C10 N2 C14 118.42(14) . . ?
N5 C1 Cu1 169.01(15) . . ?
C51 O4 C50 112.96(16) . . ?
H20 C20 N3 118.70(10) . . ?
C19 C20 N3 122.60(17) . . ?
C19 C20 H20 118.70(11) . . ?
H19 C19 C20 120.53(11) . . ?
C18 C19 C20 118.94(17) . . ?
C18 C19 H19 120.53(11) . . ?
H18 C18 C19 120.68(11) . . ?
C17 C18 C19 118.63(17) . . ?
C17 C18 H18 120.68(11) . . ?
H17 C17 C18 120.36(11) . . ?
C16 C17 C18 119.28(17) . . ?
C16 C17 H17 120.36(10) . . ?
C17 C16 N3 122.09(15) . . ?
C53 C16 N3 115.27(14) . . ?
C53 C16 C17 122.53(15) . . ?
C16 C53 N1 111.19(12) . . ?
H53a C53 N1 109.40(8) . . ?
H53a C53 C16 109.40(8) . . ?
H53b C53 N1 109.40(8) . . ?
H53b C53 C16 109.40(8) . . ?
H53b C53 H53a 108.0 . . ?
C26 C21 N1 121.77(13) . . ?
C22 C21 N1 119.32(13) . . ?
C22 C21 C26 118.89(13) . . ?
C21 C26 O3 114.57(13) . . ?
C25 C26 O3 123.65(13) . . ?
C25 C26 C21 121.78(13) . . ?
C27 C25 C26 121.83(13) . . ?
C24 C25 C26 117.17(13) . . ?
C24 C25 C27 120.99(13) . . ?
C55 C27 C25 109.40(13) . . ?
C32 C27 C25 110.11(12) . . ?
C32 C27 C55 109.12(12) . . ?
C57 C27 C25 109.37(12) . . ?
C57 C27 C55 109.70(13) . . ?
C57 C27 C32 109.13(13) . . ?
H55a C55 C27 109.5 . . ?
H55b C55 C27 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 C27 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
C33 C32 C27 121.91(13) . . ?
C37 C32 C27 121.20(13) . . ?
C37 C32 C33 116.89(14) . . ?
C32 C33 O3 123.84(13) . . ?
C34 C33 O3 114.22(13) . . ?
C34 C33 C32 121.91(14) . . ?
C33 C34 N4 117.60(13) . . ?
C35 C34 N4 122.72(14) . . ?
C35 C34 C33 119.62(14) . . ?
H42 C42 N4 119.66(9) . . ?
C43 C42 N4 120.68(14) . . ?
C43 C42 H42 119.66(9) . . ?
C48 C43 C42 120.49(14) . . ?
C44 C43 C42 120.00(14) . . ?
C44 C43 C48 119.47(14) . . ?
C43 C48 O1 123.24(14) . . ?
C47 C48 O1 117.03(15) . . ?
C47 C48 C43 119.72(15) . . ?
C48 C47 O2 119.83(15) . . ?
C46 C47 O2 119.91(15) . . ?
C46 C47 C48 120.23(15) . . ?
H46 C46 C47 119.89(10) . . ?
C45 C46 C47 120.22(15) . . ?
C45 C46 H46 119.89(10) . . ?
H45 C45 C46 119.82(10) . . ?
C44 C45 C46 120.36(16) . . ?
C44 C45 H45 119.82(10) . . ?
C45 C44 C43 119.98(15) . . ?
H44 C44 C43 120.01(9) . . ?
H44 C44 C45 120.01(10) . . ?
H35 C35 C34 119.62(9) . . ?
C36 C35 C34 120.76(14) . . ?
C36 C35 H35 119.62(9) . . ?
C38 C36 C35 119.04(14) . . ?
C37 C36 C35 117.83(14) . . ?
C37 C36 C38 123.09(14) . . ?
C39 C38 C36 108.58(14) . . ?
C40 C38 C36 109.96(14) . . ?
C40 C38 C39 108.73(15) . . ?
C41 C38 C36 111.60(14) . . ?
C41 C38 C39 109.09(15) . . ?
C41 C38 C40 108.83(15) . . ?
H39a C39 C38 109.5 . . ?
H39b C39 C38 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C38 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H40a C40 C38 109.5 . . ?
H40b C40 C38 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C38 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 C38 109.5 . . ?
H41b C41 C38 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C38 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
C36 C37 C32 122.85(14) . . ?
H37 C37 C32 118.57(9) . . ?
H37 C37 C36 118.57(9) . . ?
H57a C57 C27 109.5 . . ?
H57b C57 C27 109.5 . . ?
H57b C57 H57a 109.5 . . ?
H57c C57 C27 109.5 . . ?
H57c C57 H57a 109.5 . . ?
H57c C57 H57b 109.5 . . ?
H24 C24 C25 118.59(9) . . ?
C23 C24 C25 122.81(14) . . ?
C23 C24 H24 118.59(9) . . ?
C28 C23 C24 124.53(13) . . ?
C22 C23 C24 117.45(14) . . ?
C22 C23 C28 118.01(13) . . ?
C30 C28 C23 110.04(13) . . ?
C58 C28 C23 108.07(13) . . ?
C58 C28 C30 109.54(14) . . ?
C31 C28 C23 112.37(13) . . ?
C31 C28 C30 108.35(14) . . ?
C31 C28 C58 108.44(14) . . ?
H30a C30 C28 109.5 . . ?
H30b C30 C28 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C28 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H58a C58 C28 109.5 . . ?
H58b C58 C28 109.5 . . ?
H58b C58 H58a 109.5 . . ?
H58c C58 C28 109.5 . . ?
H58c C58 H58a 109.5 . . ?
H58c C58 H58b 109.5 . . ?
H31a C31 C28 109.5 . . ?
H31b C31 C28 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C28 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C23 C22 C21 121.83(14) . . ?
H22 C22 C21 119.08(9) . . ?
H22 C22 C23 119.08(9) . . ?
H15a C15 N1 109.36(8) . . ?
H15b C15 N1 109.36(8) . . ?
H15b C15 H15a 108.0 . . ?
C14 C15 N1 111.35(12) . . ?
C14 C15 H15a 109.36(8) . . ?
C14 C15 H15b 109.36(8) . . ?
C15 C14 N2 117.23(14) . . ?
C13 C14 N2 121.88(14) . . ?
C13 C14 C15 120.88(14) . . ?
H13 C13 C14 120.42(9) . . ?
C12 C13 C14 119.15(16) . . ?
C12 C13 H13 120.42(10) . . ?
H12 C12 C13 120.53(10) . . ?
C56 C12 C13 118.93(16) . . ?
C56 C12 H12 120.53(10) . . ?
H56 C56 C12 120.60(10) . . ?
C10 C56 C12 118.81(16) . . ?
C10 C56 H56 120.60(10) . . ?
C56 C10 N2 122.80(16) . . ?
H10 C10 N2 118.60(10) . . ?
H10 C10 C56 118.60(10) . . ?
C2 N5 C1 171.66(16) . . ?
C8 C2 N5 119.09(15) . . ?
C3 C2 N5 117.13(14) . . ?
C3 C2 C8 123.78(15) . . ?
C7 C8 C2 116.52(16) . . ?
C9 C8 C2 120.82(16) . . ?
C9 C8 C7 122.66(17) . . ?
H7 C7 C8 119.31(11) . . ?
C54 C7 C8 121.39(17) . . ?
C54 C7 H7 119.31(10) . . ?
H54 C54 C7 119.77(10) . . ?
C5 C54 C7 120.45(16) . . ?
C5 C54 H54 119.77(10) . . ?
H5 C5 C54 119.54(10) . . ?
C3 C5 C54 120.91(16) . . ?
C3 C5 H5 119.54(10) . . ?
C5 C3 C2 116.94(15) . . ?
C4 C3 C2 121.00(15) . . ?
C4 C3 C5 122.06(16) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
C50 C49 H49a 109.5 . . ?
C50 C49 H49b 109.5 . . ?
C50 C49 H49c 109.5 . . ?
C49 C50 O4 109.0(2) . . ?
H50a C50 O4 109.89(14) . . ?
H50a C50 C49 109.9(2) . . ?
H50b C50 O4 109.89(14) . . ?
H50b C50 C49 109.9(2) . . ?
H50b C50 H50a 108.3 . . ?
H51a C51 O4 110.45(11) . . ?
H51b C51 O4 110.45(10) . . ?
H51b C51 H51a 108.6 . . ?
C52 C51 O4 106.41(17) . . ?
C52 C51 H51a 110.45(13) . . ?
C52 C51 H51b 110.45(12) . . ?
H52a C52 C51 109.5 . . ?
H52b C52 C51 109.5 . . ?
H52b C52 H52a 109.5 . . ?
H52c C52 C51 109.5 . . ?
H52c C52 H52a 109.5 . . ?
H52c C52 H52b 109.5 . . ?
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
Cu1 N3 2.0289(14) . ?
Cu1 N1 2.2811(13) . ?
Cu1 N2 2.0274(14) . ?
Cu1 C1 1.8444(16) . ?
P1 F5 1.5879(12) . ?
P1 F3 1.5929(12) . ?
P1 F6 1.5943(13) . ?
P1 F4 1.6041(12) . ?
P1 F2 1.6008(12) . ?
P1 F1 1.5947(12) . ?
O3 C26 1.3768(18) . ?
O3 C33 1.3743(17) . ?
O1 H1 0.77(3) . ?
O1 C48 1.352(2) . ?
O2 C47 1.367(2) . ?
O2 H2 0.80(3) . ?
N3 C20 1.345(2) . ?
N3 C16 1.345(2) . ?
N1 C53 1.4878(19) . ?
N1 C21 1.4555(18) . ?
N1 C15 1.4809(19) . ?
N4 C34 1.4271(19) . ?
N4 C42 1.284(2) . ?
N2 C14 1.338(2) . ?
N2 C10 1.352(2) . ?
C1 N5 1.155(2) . ?
O4 C50 1.388(3) . ?
O4 C51 1.425(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(2) . ?
C16 C53 1.505(2) . ?
C53 H53a 0.9900 . ?
C53 H53b 0.9900 . ?
C21 C26 1.405(2) . ?
C21 C22 1.375(2) . ?
C26 C25 1.385(2) . ?
C25 C27 1.532(2) . ?
C25 C24 1.409(2) . ?
C27 C55 1.541(2) . ?
C27 C32 1.531(2) . ?
C27 C57 1.542(2) . ?
C55 H55a 0.9800 . ?
C55 H55b 0.9800 . ?
C55 H55c 0.9800 . ?
C32 C33 1.381(2) . ?
C32 C37 1.406(2) . ?
C33 C34 1.398(2) . ?
C34 C35 1.377(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.461(2) . ?
C43 C48 1.400(2) . ?
C43 C44 1.410(2) . ?
C48 C47 1.404(2) . ?
C47 C46 1.380(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.397(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(2) . ?
C44 H44 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.404(2) . ?
C36 C38 1.536(2) . ?
C36 C37 1.390(2) . ?
C38 C39 1.540(3) . ?
C38 C40 1.538(2) . ?
C38 C41 1.534(2) . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C37 H37 0.9500 . ?
C57 H57a 0.9800 . ?
C57 H57b 0.9800 . ?
C57 H57c 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.388(2) . ?
C23 C28 1.533(2) . ?
C23 C22 1.403(2) . ?
C28 C30 1.530(2) . ?
C28 C58 1.534(2) . ?
C28 C31 1.528(2) . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
C58 H58a 0.9800 . ?
C58 H58b 0.9800 . ?
C58 H58c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C22 H22 0.9500 . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C14 1.513(2) . ?
C14 C13 1.393(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C56 1.383(3) . ?
C56 H56 0.9500 . ?
C56 C10 1.377(3) . ?
C10 H10 0.9500 . ?
N5 C2 1.399(2) . ?
C2 C8 1.394(2) . ?
C2 C3 1.400(2) . ?
C8 C7 1.396(2) . ?
C8 C9 1.499(3) . ?
C7 H7 0.9500 . ?
C7 C54 1.379(3) . ?
C54 H54 0.9500 . ?
C54 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C3 1.392(2) . ?
C3 C4 1.500(2) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C49 C50 1.492(4) . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?
C51 H51a 0.9900 . ?
C51 H51b 0.9900 . ?
C51 C52 1.491(3) . ?
C52 H52a 0.9800 . ?
C52 H52b 0.9800 . ?
C52 H52c 0.9800 . ?
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
Cu1 N3 C20 C19 165.93(15) . . . . ?
Cu1 N3 C16 C17 -163.55(11) . . . . ?
Cu1 N3 C16 C53 20.17(11) . . . . ?
Cu1 N1 C53 C16 41.85(9) . . . . ?
Cu1 N1 C21 C26 -176.56(10) . . . . ?
Cu1 N1 C21 C22 2.39(11) . . . . ?
Cu1 N1 C15 C14 33.57(9) . . . . ?
Cu1 N2 C14 C15 1.28(12) . . . . ?
Cu1 N2 C14 C13 179.97(11) . . . . ?
Cu1 N2 C10 C56 -179.28(14) . . . . ?
O3 C26 C21 N1 -3.32(15) . . . . ?
O3 C26 C21 C22 177.73(13) . . . . ?
O3 C26 C25 C27 2.75(18) . . . . ?
O3 C26 C25 C24 -177.18(15) . . . . ?
O3 C33 C32 C27 1.53(18) . . . . ?
O3 C33 C32 C37 -178.54(15) . . . . ?
O3 C33 C34 N4 1.01(15) . . . . ?
O3 C33 C34 C35 178.41(13) . . . . ?
O1 C48 C43 C42 0.17(18) . . . . ?
O1 C48 C43 C44 177.99(15) . . . . ?
O1 C48 C47 O2 0.54(17) . . . . ?
O1 C48 C47 C46 -177.66(14) . . . . ?
O2 C47 C48 C43 179.45(14) . . . . ?
O2 C47 C46 C45 -178.73(15) . . . . ?
N3 C20 C19 C18 -3.4(2) . . . . ?
N3 C16 C17 C18 -4.29(18) . . . . ?
N3 C16 C53 N1 -45.53(14) . . . . ?
N1 C53 C16 C17 138.21(13) . . . . ?
N1 C21 C26 C25 176.85(14) . . . . ?
N1 C21 C22 C23 -179.04(13) . . . . ?
N1 C15 C14 N2 -26.14(15) . . . . ?
N1 C15 C14 C13 155.16(13) . . . . ?
N4 C34 C33 C32 179.13(13) . . . . ?
N4 C34 C35 C36 177.70(15) . . . . ?
N4 C42 C43 C48 4.61(17) . . . . ?
N4 C42 C43 C44 -173.20(15) . . . . ?
N2 C14 C13 C12 -0.75(19) . . . . ?
N2 C10 C56 C12 -0.5(2) . . . . ?
C20 C19 C18 C17 2.8(2) . . . . ?
C19 C18 C17 C16 0.8(2) . . . . ?
C18 C17 C16 C53 171.73(15) . . . . ?
C21 C26 C25 C27 -177.44(14) . . . . ?
C21 C26 C25 C24 2.62(17) . . . . ?
C21 C22 C23 C24 1.51(17) . . . . ?
C21 C22 C23 C28 -177.11(14) . . . . ?
C26 C25 C27 C55 121.12(15) . . . . ?
C26 C25 C27 C32 1.20(16) . . . . ?
C26 C25 C27 C57 -118.71(15) . . . . ?
C26 C25 C24 C23 -1.10(17) . . . . ?
C25 C27 C32 C33 -3.22(15) . . . . ?
C25 C27 C32 C37 176.85(12) . . . . ?
C25 C24 C23 C28 177.61(14) . . . . ?
C25 C24 C23 C22 -0.91(18) . . . . ?
C27 C32 C33 C34 -176.42(14) . . . . ?
C27 C32 C37 C36 179.26(14) . . . . ?
C32 C33 C34 C35 -3.46(18) . . . . ?
C32 C37 C36 C35 -2.15(18) . . . . ?
C32 C37 C36 C38 175.54(15) . . . . ?
C33 C34 C35 C36 0.44(18) . . . . ?
C34 C35 C36 C38 -175.54(15) . . . . ?
C34 C35 C36 C37 2.25(18) . . . . ?
C42 C43 C48 C47 -178.67(14) . . . . ?
C42 C43 C44 C45 177.56(15) . . . . ?
C43 C48 C47 C46 1.26(18) . . . . ?
C43 C44 C45 C46 1.01(19) . . . . ?
C48 C47 C46 C45 -0.53(19) . . . . ?
C47 C46 C45 C44 -0.61(19) . . . . ?
C35 C36 C38 C39 65.76(16) . . . . ?
C35 C36 C38 C40 -53.09(17) . . . . ?
C35 C36 C38 C41 -173.97(16) . . . . ?
C24 C23 C28 C30 123.24(17) . . . . ?
C24 C23 C28 C58 -117.20(17) . . . . ?
C24 C23 C28 C31 2.41(18) . . . . ?
C15 C14 C13 C12 177.89(16) . . . . ?
C14 C13 C12 C56 0.32(19) . . . . ?
C13 C12 C56 C10 0.3(2) . . . . ?
N5 C2 C8 C7 -179.65(17) . . . . ?
N5 C2 C8 C9 -0.1(2) . . . . ?
N5 C2 C3 C5 179.27(15) . . . . ?
N5 C2 C3 C4 -1.34(19) . . . . ?
C2 C8 C7 C54 0.5(2) . . . . ?
C2 C3 C5 C54 0.29(19) . . . . ?
C8 C7 C54 C5 -1.2(2) . . . . ?
C7 C54 C5 C3 0.8(2) . . . . ?
C54 C5 C3 C4 -179.08(17) . . . . ?
