#------------------------------------------------------------------------------
#$Date: 2019-11-25 13:16:00 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/05/4130539.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_4130539
loop_
_publ_author_name
'Pinalli, Roberta'
'Brancatelli, Giovanna'
'Pedrini, Alessandro'
'Menozzi, Daniela'
'Hernández, Daniel'
'Ballester, Pablo'
'Geremia, Silvano'
'Dalcanale, Enrico'
_publ_section_title
;
 The Origin of Selectivity in the Complexation of N-Methyl Amino Acids by
 Tetraphosphonate Cavitands.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8569
_journal_page_last               8580
_journal_paper_doi               10.1021/jacs.6b04372
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C79 H84 Cl N6 O25.8 P4'
_chemical_formula_weight         1689.65
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-03T09:28:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.201(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.315(5)
_cell_length_b                   34.061(4)
_cell_length_c                   17.316(5)
_cell_measurement_reflns_used    10822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.697
_cell_measurement_theta_min      1.346
_cell_measurement_wavelength     0.79999
_cell_volume                     10212(4)
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_wavelength     0.79999
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46094
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         32.697
_diffrn_reflns_theta_min         1.346
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             3534
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.48
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0075(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.638
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10822
_refine_ls_number_restraints     592
_refine_ls_restrained_S_all      1.641
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1274
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3884
_refine_ls_wR_factor_ref         0.4265
_reflns_Friedel_coverage         0
_reflns_number_gt                6686
_reflns_number_total             10822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b04372_si_011.cif
_cod_data_source_block           constr-coot-0
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C79 H84 Cl N6 O25.80 P4'
_cod_database_code               4130539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 0.3805(3) 0.26017(14) 0.0409(2) 0.0618(10) Uani 1 1 d . U . . .
C2B C 0.4514(2) 0.24174(14) 0.0277(2) 0.0613(10) Uani 1 1 d . U . . .
C2C C 0.4757(2) 0.20739(13) 0.0652(2) 0.0603(10) Uani 1 1 d . U . . .
C2D C 0.4253(2) 0.19082(14) 0.1196(2) 0.0595(9) Uani 1 1 d . U . . .
H2D H 0.4405 0.1678 0.1467 0.071 Uiso 1 1 calc R U . . .
C2E C 0.3525(2) 0.20773(13) 0.1347(2) 0.0603(9) Uani 1 1 d . U . . .
C2F C 0.3331(2) 0.24202(14) 0.0951(2) 0.0600(9) Uani 1 1 d . U . . .
C2G C 0.3583(3) 0.29827(16) -0.0004(3) 0.0698(11) Uani 1 1 d . U . . .
H2G1 H 0.302 0.2997 -0.0056 0.105 Uiso 1 1 calc R U . . .
H2G2 H 0.3818 0.2987 -0.0518 0.105 Uiso 1 1 calc R U . . .
H2G3 H 0.3768 0.3208 0.0297 0.105 Uiso 1 1 calc R U . . .
N3A N 0.6857(3) 0.05958(17) -0.0095(4) 0.135(2) Uani 1 1 d G U . . .
C3B C 0.7503(4) 0.0532(2) 0.0367(4) 0.161(3) Uani 1 1 d G U . . .
H3B H 0.7503 0.0615 0.089 0.193 Uiso 1 1 calc R U . . .
C3C C 0.8149(4) 0.0345(3) 0.0063(6) 0.206(5) Uani 1 1 d G U . . .
H3C H 0.859 0.0302 0.0379 0.248 Uiso 1 1 calc R U . . .
C3D C 0.8148(5) 0.0223(3) -0.0703(6) 0.218(6) Uani 1 1 d G U . . .
H3D H 0.8589 0.0096 -0.091 0.261 Uiso 1 1 calc R U . . .
C3E C 0.7503(6) 0.0287(3) -0.1165(4) 0.208(5) Uani 1 1 d G U . . .
H3E H 0.7503 0.0204 -0.1689 0.249 Uiso 1 1 calc R U . . .
C3F C 0.6857(5) 0.0474(2) -0.0861(4) 0.184(4) Uani 1 1 d G U . . .
H3F H 0.6416 0.0517 -0.1177 0.221 Uiso 1 1 calc R U . . .
N4AA N 0.2514(6) 0.0695(2) 0.0332(4) 0.133(3) Uani 0.7 1 d G U P A 1
C4BA C 0.3113(5) 0.0538(3) -0.0102(6) 0.158(4) Uani 0.7 1 d G U P A 1
H4BA H 0.3604 0.0494 0.0128 0.19 Uiso 0.7 1 calc R U P A 1
C4CA C 0.2993(8) 0.0444(3) -0.0875(6) 0.189(6) Uani 0.7 1 d G U P A 1
H4CA H 0.3402 0.0337 -0.1172 0.227 Uiso 0.7 1 calc R U P A 1
C4DA C 0.2274(10) 0.0507(4) -0.1213(4) 0.236(9) Uani 0.7 1 d G U P A 1
H4DA H 0.2192 0.0443 -0.1741 0.284 Uiso 0.7 1 calc R U P A 1
C4EA C 0.1675(7) 0.0664(3) -0.0778(7) 0.213(7) Uani 0.7 1 d G U P A 1
H4EA H 0.1184 0.0708 -0.1009 0.256 Uiso 0.7 1 calc R U P A 1
C4FA C 0.1796(6) 0.0758(3) -0.0006(6) 0.174(5) Uani 0.7 1 d G U P A 1
H4FA H 0.1386 0.0865 0.0291 0.209 Uiso 0.7 1 calc R U P A 1
OW1 O 0.4469(12) 0.0420(6) 0.1203(11) 0.247(7) Uani 0.7 1 d . U P B 1
OW2 O 0.3668(14) 0.0437(6) 0.3041(9) 0.278(10) Uani 0.7 1 d . . P C 1
N4AB N 0.3303(14) 0.0558(7) 0.1078(16) 0.138(7) Uiso 0.3 1 d G U P A 2
C4BB C 0.376(2) 0.0406(11) 0.1670(14) 0.230(15) Uiso 0.3 1 d G U P A 2
H4BB H 0.3609 0.0442 0.2192 0.276 Uiso 0.3 1 calc R U P A 2
C4CB C 0.443(2) 0.0200(13) 0.150(2) 0.236(17) Uiso 0.3 1 d G U P A 2
H4CB H 0.4739 0.0096 0.1901 0.283 Uiso 0.3 1 calc R U P A 2
C4DB C 0.4646(18) 0.0147(12) 0.073(3) 0.275(17) Uiso 0.3 1 d G U P A 2
H4DB H 0.5104 0.0007 0.0613 0.33 Uiso 0.3 1 calc R U P A 2
C4EB C 0.419(2) 0.0299(12) 0.0140(19) 0.230(15) Uiso 0.3 1 d G U P A 2
H4EB H 0.4339 0.0263 -0.0383 0.276 Uiso 0.3 1 calc R U P A 2
C4FB C 0.3520(19) 0.0505(10) 0.0313(14) 0.175(11) Uiso 0.3 1 d G U P A 2
H4FB H 0.321 0.0609 -0.0092 0.21 Uiso 0.3 1 calc R U P A 2
C2H C 0.5549(2) 0.18849(14) 0.0470(2) 0.0618(10) Uani 1 1 d . U . . .
H2H H 0.5692 0.1967 -0.0066 0.074 Uiso 1 1 calc R U . . .
C2I C 0.5530(3) 0.14296(15) 0.0481(3) 0.0685(11) Uani 1 1 d . U . . .
H2I1 H 0.5439 0.1339 0.1016 0.082 Uiso 1 1 calc R U . . .
H2I2 H 0.5094 0.1337 0.0158 0.082 Uiso 1 1 calc R U . . .
C2L C 0.6266(3) 0.12490(17) 0.0189(3) 0.0798(13) Uani 1 1 d . U . . .
H2L1 H 0.6701 0.1327 0.0528 0.096 Uiso 1 1 calc R U . . .
H2L2 H 0.6374 0.1348 -0.0338 0.096 Uiso 1 1 calc R U . . .
C2M C 0.6204(5) 0.0793(2) 0.0170(6) 0.124(3) Uani 1 1 d . U . . .
H2M1 H 0.609 0.07 0.0699 0.148 Uiso 1 1 calc R U . . .
H2M2 H 0.576 0.072 -0.0162 0.148 Uiso 1 1 calc R U . . .
C2O C 0.2969(3) 0.14369(15) 0.1926(3) 0.0712(11) Uani 1 1 d . U . . .
H2O1 H 0.3496 0.1341 0.2043 0.085 Uiso 1 1 calc R U . . .
H2O2 H 0.262 0.1338 0.2334 0.085 Uiso 1 1 calc R U . . .
C2P C 0.2713(4) 0.12763(18) 0.1160(3) 0.0902(15) Uani 1 1 d . U . . .
H2P1 H 0.3107 0.1343 0.0768 0.108 Uiso 1 1 calc R U . . .
H2P2 H 0.2225 0.1407 0.1007 0.108 Uiso 1 1 calc R U . . .
C2Q C 0.2584(6) 0.0822(2) 0.1156(5) 0.117(2) Uani 1 1 d . U . . .
H2Q1 H 0.3025 0.0688 0.1408 0.141 Uiso 1 1 calc R U . A 1
H2Q2 H 0.2108 0.0755 0.1442 0.141 Uiso 1 1 calc R U . A 1
C2N C 0.2968(3) 0.18905(14) 0.1942(3) 0.0636(10) Uani 1 1 d . U . . .
H2N H 0.2435 0.1976 0.1796 0.076 Uiso 1 1 calc R U . . .
C2R C 0.2769(2) 0.24091(15) 0.2985(2) 0.0628(10) Uani 1 1 d . U . . .
C2S C 0.3144(2) 0.20709(13) 0.2741(2) 0.0614(10) Uani 1 1 d . U . . .
C2T C 0.3689(2) 0.19001(14) 0.3247(2) 0.0593(10) Uani 1 1 d . U . . .
H2T H 0.3953 0.1669 0.3094 0.071 Uiso 1 1 calc R U . . .
C2U C 0.6152(2) 0.20661(14) 0.1024(2) 0.0616(10) Uani 1 1 d . U . . .
C2V C 0.6554(2) 0.24091(15) 0.0822(2) 0.0615(10) Uani 1 1 d . U . . .
C2Z C 0.7102(2) 0.25937(14) 0.1303(3) 0.0646(10) Uani 1 1 d . U . . .
C2W C 0.7522(3) 0.29633(16) 0.1076(3) 0.0731(12) Uani 1 1 d . U . . .
H2W1 H 0.7251 0.3192 0.1287 0.11 Uiso 1 1 calc R U . . .
H2W2 H 0.7539 0.2983 0.0511 0.11 Uiso 1 1 calc R U . . .
H2W3 H 0.805 0.2956 0.1281 0.11 Uiso 1 1 calc R U . . .
C4P1 C 0.1521(3) 0.30948(18) 0.1556(3) 0.0773(13) Uani 1 1 d . U . . .
H4P1 H 0.1138 0.2887 0.1444 0.093 Uiso 1 1 calc R U . . .
H4P2 H 0.1332 0.3248 0.2003 0.093 Uiso 1 1 calc R U . . .
C4P2 C 0.1588(3) 0.33676(19) 0.0851(3) 0.0855(14) Uani 1 1 d . U . . .
H4P3 H 0.2003 0.3558 0.0939 0.128 Uiso 1 1 calc R U . . .
H4P4 H 0.1099 0.3507 0.0774 0.128 Uiso 1 1 calc R U . . .
H4P5 H 0.1704 0.3211 0.039 0.128 Uiso 1 1 calc R U . . .
C5P1 C 0.5943(3) 0.30940(18) -0.0960(3) 0.0799(14) Uani 1 1 d . U . . .
H5P1 H 0.6038 0.2887 -0.135 0.096 Uiso 1 1 calc R U . . .
H5P2 H 0.5497 0.3252 -0.1139 0.096 Uiso 1 1 calc R U . . .
C5P2 C 0.6666(3) 0.3362(2) -0.0905(4) 0.0917(16) Uani 1 1 d . U . . .
H5P3 H 0.6625 0.3531 -0.0449 0.138 Uiso 1 1 calc R U . . .
H5P4 H 0.6699 0.3526 -0.137 0.138 Uiso 1 1 calc R U . . .
H5P5 H 0.7131 0.3199 -0.0862 0.138 Uiso 1 1 calc R U . . .
O1 O 0.25874(16) 0.25927(10) 0.10716(17) 0.0641(7) Uani 1 1 d . U . . .
O2 O 0.30962(18) 0.31286(10) 0.19845(19) 0.0700(8) Uani 1 1 d . U . . .
O3 O 0.21961(17) 0.25826(10) 0.24920(18) 0.0681(8) Uani 1 1 d . U . . .
O4 O 0.49969(17) 0.25862(10) -0.02963(17) 0.0667(8) Uani 1 1 d . U . . .
O5 O 0.55344(19) 0.31247(10) 0.0609(2) 0.0737(9) Uani 1 1 d . U . . .
O6 O 0.64244(17) 0.25827(10) 0.00844(17) 0.0667(8) Uani 1 1 d . U . . .
P4 P 0.24303(6) 0.28716(4) 0.17999(7) 0.0647(4) Uani 1 1 d . U . . .
P5 P 0.57064(7) 0.28692(4) -0.00651(6) 0.0663(4) Uani 1 1 d . U . . .
Cl1 Cl 0.5 0.10423(6) 0.25 0.0848(6) Uani 1 2 d S T P . .
N1CA_1 N 0.584(3) 0.4973(19) 0.237(4) 0.27(2) Uiso 0.25 1 d D U P D 1
C2CA_1 C 0.469(4) 0.4999(17) 0.317(3) 0.32(2) Uiso 0.25 1 d D U P D 1
C3CA_1 C 0.500(3) 0.4949(9) 0.234(3) 0.302(18) Uiso 0.25 1 d D U P D 1
O4CA_1 O 0.496(5) 0.529(2) 0.353(4) 0.35(3) Uiso 0.25 1 d D U P D 1
O5CA_1 O 0.434(4) 0.4692(18) 0.337(4) 0.33(2) Uiso 0.25 1 d D U P D 1
C6CA_1 C 0.477(4) 0.4545(8) 0.202(3) 0.270(16) Uiso 0.25 1 d D U P D 1
N1CB_1 N 0.483(5) 0.5331(13) 0.222(4) 0.27(2) Uiso 0.25 1 d D U P D 2
C2CB_1 C 0.497(5) 0.4829(12) 0.119(2) 0.30(2) Uiso 0.25 1 d D U P D 2
C3CB_1 C 0.495(5) 0.4918(10) 0.206(2) 0.31(2) Uiso 0.25 1 d D U P D 2
O4CB_1 O 0.512(3) 0.5110(12) 0.074(2) 0.211(14) Uiso 0.25 1 d D U P D 2
O5CB_1 O 0.484(4) 0.4471(12) 0.106(3) 0.30(2) Uiso 0.25 1 d D U P D 2
C6CB_1 C 0.461(2) 0.4572(8) 0.250(3) 0.274(16) Uiso 0.25 1 d D U P D 2
CG_1 C 0.5 0.4184(5) 0.25 0.244(9) Uani 1 2 d DS TU P . .
CD_1 C 0.474(2) 0.3812(4) 0.2114(17) 0.219(9) Uani 0.5 1 d D U P D .
CE_1 C 0.5 0.3449(3) 0.25 0.120(3) Uani 1 2 d DS TU P . .
N1ZA_1 N 0.4786(9) 0.3083(3) 0.2089(9) 0.082(4) Uiso 0.3 1 d D U P D 1
N1ZB_1 N 0.5429(11) 0.3089(4) 0.2265(13) 0.080(5) Uiso 0.2 1 d D U P D 2
CM_1 C 0.5 0.2715(3) 0.25 0.086(2) Uani 1 2 d DS TU P . .
O_3 O 0 0.2518(4) 0.25 0.163(4) Uani 1 2 d S T P . .
O_7 O 0.3141(7) 0.5424(4) 0.2206(5) 0.252(6) Uani 1 1 d . U . . .
O_8 O 0.7073(7) 0.3881(2) 0.2332(6) 0.200(4) Uani 1 1 d . . . . .
O_9 O 0.6232(8) 0.3873(3) 0.0923(7) 0.234(5) Uani 1 1 d . . . . .
O_11 O 0.4759(9) 0.0843(5) -0.1291(11) 0.294(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1245 0.1209 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1778 0.2018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C2F C2A C2B 115.4(4) . .
C2F C2A C2G 122.9(4) . .
C2B C2A C2G 121.6(4) . .
C2A C2B C2C 124.2(4) . .
C2A C2B O4 116.8(4) . .
C2C C2B O4 119.0(4) . .
C2B C2C C2D 117.3(4) . .
C2B C2C C2H 121.2(4) . .
C2D C2C C2H 121.5(4) . .
C2C C2D C2E 121.2(4) . .
C2F C2E C2D 117.7(4) . .
C2F C2E C2N 121.4(4) . .
C2D C2E C2N 120.9(4) . .
C2E C2F C2A 124.1(4) . .
C2E C2F O1 119.2(4) . .
C2A C2F O1 116.6(4) . .
C3B N3A C3F 120 . .
C3B N3A C2M 122.5(7) . .
C3F N3A C2M 117.5(7) . .
N3A C3B C3C 120 . .
C3D C3C C3B 120 . .
C3C C3D C3E 120 . .
C3F C3E C3D 120 . .
C3E C3F N3A 120 . .
C4BA N4AA C4FA 120 . .
C4BA N4AA C2Q 124.8(7) . .
C4FA N4AA C2Q 115.2(7) . .
N4AA C4BA C4CA 120 . .
C4DA C4CA C4BA 120 . .
C4CA C4DA C4EA 120 . .
C4DA C4EA C4FA 120 . .
C4EA C4FA N4AA 120 . .
C4BB N4AB C4FB 120 . .
C4BB N4AB C2Q 127(2) . .
C4FB N4AB C2Q 112(2) . .
C4CB C4BB N4AB 120 . .
C4DB C4CB C4BB 120 . .
C4CB C4DB C4EB 120 . .
C4DB C4EB C4FB 120 . .
C4EB C4FB N4AB 120 . .
C2U C2H C2C 107.8(3) . .
C2U C2H C2I 113.9(4) . .
C2C C2H C2I 113.3(4) . .
C2L C2I C2H 112.8(4) . .
C2I C2L C2M 110.9(5) . .
N3A C2M C2L 115.5(7) . .
C2P C2O C2N 112.3(4) . .
C2O C2P C2Q 114.0(5) . .
N4AA C2Q C2P 107.6(6) . .
N4AB C2Q C2P 117.5(11) . .
C2S C2N C2O 114.4(4) . .
C2S C2N C2E 108.1(3) . .
C2O C2N C2E 113.5(4) . .
C2S C2R C2Z 124.5(4) . 2_655
C2S C2R O3 119.0(4) . .
C2Z C2R O3 116.5(4) 2_655 .
C2R C2S C2T 117.7(4) . .
C2R C2S C2N 120.8(4) . .
C2T C2S C2N 121.5(4) . .
C2U C2T C2S 121.3(4) 2_655 .
C2V C2U C2T 117.5(4) . 2_655
C2V C2U C2H 120.8(4) . .
C2T C2U C2H 121.7(4) 2_655 .
C2U C2V C2Z 123.9(4) . .
C2U C2V O6 119.5(4) . .
C2Z C2V O6 116.6(4) . .
C2R C2Z C2V 115.2(4) 2_655 .
C2R C2Z C2W 121.9(4) 2_655 .
C2V C2Z C2W 122.9(4) . .
C4P2 C4P1 P4 111.9(4) . .
C5P2 C5P1 P5 112.8(4) . .
C2F O1 P4 120.9(3) . .
C2R O3 P4 121.4(3) . .
C2B O4 P5 121.2(3) . .
C2V O6 P5 121.2(2) . .
O2 P4 O1 112.70(17) . .
O2 P4 O3 113.58(18) . .
O1 P4 O3 105.56(18) . .
O2 P4 C4P1 118.8(3) . .
O1 P4 C4P1 102.5(2) . .
O3 P4 C4P1 102.2(2) . .
O5 P5 O6 112.81(19) . .
O5 P5 O4 113.00(18) . .
O6 P5 O4 105.47(18) . .
O5 P5 C5P1 118.6(3) . .
O6 P5 C5P1 102.8(2) . .
O4 P5 C5P1 102.6(2) . .
C2CA_1 N1CA_1 O5CA_1 50(3) 2_655 2_655
C2CA_1 N1CA_1 C3CA_1 45(4) 2_655 .
O5CA_1 N1CA_1 C3CA_1 76(4) 2_655 .
C2CA_1 N1CA_1 C3CA_1 66(4) 2_655 2_655
O5CA_1 N1CA_1 C3CA_1 93(4) 2_655 2_655
C3CA_1 N1CA_1 C3CA_1 21(4) . 2_655
C3CA_1 C2CA_1 N1CA_1 75(5) 2_655 2_655
C3CA_1 C2CA_1 O5CA_1 110(4) 2_655 .
N1CA_1 C2CA_1 O5CA_1 78(5) 2_655 .
C3CA_1 C2CA_1 O4CA_1 110(5) 2_655 .
N1CA_1 C2CA_1 O4CA_1 131(7) 2_655 .
O5CA_1 C2CA_1 O4CA_1 135(4) . .
C3CA_1 C2CA_1 C3CA_1 12(5) 2_655 .
N1CA_1 C2CA_1 C3CA_1 64(4) 2_655 .
O5CA_1 C2CA_1 C3CA_1 109(3) . .
O4CA_1 C2CA_1 C3CA_1 114(3) . .
C3CA_1 C2CA_1 C6CA_1 56(3) 2_655 2_655
N1CA_1 C2CA_1 C6CA_1 99(4) 2_655 2_655
O5CA_1 C2CA_1 C6CA_1 66(4) . 2_655
O4CA_1 C2CA_1 C6CA_1 124(6) . 2_655
C3CA_1 C2CA_1 C6CA_1 64(3) . 2_655
C3CA_1 C3CA_1 C2CA_1 146(10) 2_655 2_655
C3CA_1 C3CA_1 N1CA_1 87(10) 2_655 .
C2CA_1 C3CA_1 N1CA_1 60(5) 2_655 .
C3CA_1 C3CA_1 C6CA_1 111(3) 2_655 .
C2CA_1 C3CA_1 C6CA_1 89(5) 2_655 .
N1CA_1 C3CA_1 C6CA_1 108(3) . .
C3CA_1 C3CA_1 C2CA_1 22(9) 2_655 .
C2CA_1 C3CA_1 C2CA_1 161(5) 2_655 .
N1CA_1 C3CA_1 C2CA_1 108(3) . .
C6CA_1 C3CA_1 C2CA_1 110(2) . .
C3CA_1 C3CA_1 N1CA_1 71(9) 2_655 2_655
C2CA_1 C3CA_1 N1CA_1 140(7) 2_655 2_655
N1CA_1 C3CA_1 N1CA_1 158(4) . 2_655
C6CA_1 C3CA_1 N1CA_1 86(5) . 2_655
C2CA_1 C3CA_1 N1CA_1 50(3) . 2_655
C3CA_1 C3CA_1 O5CA_1 129(10) 2_655 2_655
C2CA_1 C3CA_1 O5CA_1 38(3) 2_655 2_655
N1CA_1 C3CA_1 O5CA_1 56(3) . 2_655
C6CA_1 C3CA_1 O5CA_1 61(3) . 2_655
C2CA_1 C3CA_1 O5CA_1 150(4) . 2_655
N1CA_1 C3CA_1 O5CA_1 144(5) 2_655 2_655
C3CA_1 C3CA_1 C6CA_1 52(3) 2_655 2_655
C2CA_1 C3CA_1 C6CA_1 121(5) 2_655 2_655
N1CA_1 C3CA_1 C6CA_1 79(4) . 2_655
C6CA_1 C3CA_1 C6CA_1 66(2) . 2_655
C2CA_1 C3CA_1 C6CA_1 66(3) . 2_655
N1CA_1 C3CA_1 C6CA_1 93(4) 2_655 2_655
O5CA_1 C3CA_1 C6CA_1 85(3) 2_655 2_655
C3CA_1 C3CA_1 O4CA_1 142(3) 2_655 2_655
C2CA_1 C3CA_1 O4CA_1 39(3) 2_655 2_655
N1CA_1 C3CA_1 O4CA_1 87(5) . 2_655
C6CA_1 C3CA_1 O4CA_1 106(4) . 2_655
C2CA_1 C3CA_1 O4CA_1 133(5) . 2_655
N1CA_1 C3CA_1 O4CA_1 105(4) 2_655 2_655
O5CA_1 C3CA_1 O4CA_1 76(3) 2_655 2_655
C6CA_1 C3CA_1 O4CA_1 160(5) 2_655 2_655
C2CA_1 O4CA_1 C3CA_1 32(3) . 2_655
C2CA_1 O5CA_1 N1CA_1 52(4) . 2_655
C2CA_1 O5CA_1 C6CA_1 73(4) . 2_655
N1CA_1 O5CA_1 C6CA_1 91(3) 2_655 2_655
C2CA_1 O5CA_1 C3CA_1 32(2) . 2_655
N1CA_1 O5CA_1 C3CA_1 48(2) 2_655 2_655
C6CA_1 O5CA_1 C3CA_1 49(2) 2_655 2_655
C3CA_1 C6CA_1 CG_1 118(2) . .
C3CA_1 C6CA_1 O5CA_1 70(3) . 2_655
CG_1 C6CA_1 O5CA_1 102(3) . 2_655
C3CA_1 C6CA_1 C2CA_1 35(3) . 2_655
CG_1 C6CA_1 C2CA_1 130(4) . 2_655
O5CA_1 C6CA_1 C2CA_1 40.6(17) 2_655 2_655
C3CA_1 C6CA_1 C3CA_1 17(2) . 2_655
CG_1 C6CA_1 C3CA_1 103(3) . 2_655
O5CA_1 C6CA_1 C3CA_1 80(3) 2_655 2_655
C2CA_1 C6CA_1 C3CA_1 50.3(15) 2_655 2_655
C3CA_1 C6CA_1 C6CA_1 64.4(18) . 2_655
CG_1 C6CA_1 C6CA_1 53.4(15) . 2_655
O5CA_1 C6CA_1 C6CA_1 88(4) 2_655 2_655
C2CA_1 C6CA_1 C6CA_1 87(3) 2_655 2_655
C3CA_1 C6CA_1 C6CA_1 49.8(17) 2_655 2_655
C3CB_1 N1CB_1 O_7 104(6) . .
O5CB_1 C2CB_1 O4CB_1 131(3) . .
O5CB_1 C2CB_1 C3CB_1 111(3) . .
O4CB_1 C2CB_1 C3CB_1 118(3) . .
N1CB_1 C3CB_1 C6CB_1 127(5) . .
N1CB_1 C3CB_1 C2CB_1 112(3) . .
C6CB_1 C3CB_1 C2CB_1 110(3) . .
N1CB_1 C3CB_1 C6CB_1 134(4) . 2_655
C6CB_1 C3CB_1 C6CB_1 51(3) . 2_655
C2CB_1 C3CB_1 C6CB_1 108(5) . 2_655
C6CB_1 C6CB_1 CG_1 63.0(16) 2_655 .
C6CB_1 C6CB_1 C3CB_1 68(3) 2_655 .
CG_1 C6CB_1 C3CB_1 121(3) . .
C6CB_1 C6CB_1 C3CB_1 61(3) 2_655 2_655
CG_1 C6CB_1 C3CB_1 116(4) . 2_655
C3CB_1 C6CB_1 C3CB_1 59(3) . 2_655
C6CB_1 CG_1 C6CB_1 54(3) 2_655 .
C6CB_1 CG_1 CD_1 128(2) 2_655 2_655
C6CB_1 CG_1 CD_1 153(2) . 2_655
C6CB_1 CG_1 CD_1 153(2) 2_655 .
C6CB_1 CG_1 CD_1 128(2) . .
CD_1 CG_1 CD_1 65.0(17) 2_655 .
CD_1 CG_1 C6CA_1 111.1(16) 2_655 2_655
CD_1 CG_1 C6CA_1 174(3) . 2_655
CD_1 CG_1 C6CA_1 174(3) 2_655 .
CD_1 CG_1 C6CA_1 111.1(16) . .
C6CA_1 CG_1 C6CA_1 73(3) 2_655 .
CE_1 CD_1 CG_1 114.4(17) . .
CE_1 CD_1 CD_1 56.9(9) . 2_655
CG_1 CD_1 CD_1 57.5(9) . 2_655
CD_1 CE_1 CD_1 66.3(18) 2_655 .
CD_1 CE_1 N1ZA_1 114.3(10) 2_655 2_655
CD_1 CE_1 N1ZA_1 176.3(17) . 2_655
CD_1 CE_1 N1ZA_1 176.3(17) 2_655 .
CD_1 CE_1 N1ZA_1 114.3(10) . .
N1ZA_1 CE_1 N1ZA_1 65.3(11) 2_655 .
CD_1 CE_1 N1ZB_1 131.3(15) 2_655 .
CD_1 CE_1 N1ZB_1 135.9(16) . .
CD_1 CE_1 N1ZB_1 135.9(16) 2_655 2_655
CD_1 CE_1 N1ZB_1 131.3(15) . 2_655
N1ZB_1 CE_1 N1ZB_1 69.2(14) . 2_655
CE_1 N1ZA_1 CM_1 114.8(10) . .
CE_1 N1ZA_1 N1ZA_1 57.3(6) . 2_655
CM_1 N1ZA_1 N1ZA_1 57.4(5) . 2_655
CE_1 N1ZB_1 CM_1 111.7(12) . .
CE_1 N1ZB_1 N1ZB_1 55.4(7) . 2_655
CM_1 N1ZB_1 N1ZB_1 56.4(7) . 2_655
N1ZA_1 CM_1 N1ZA_1 65.1(11) 2_655 .
N1ZB_1 CM_1 N1ZB_1 67.3(13) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2A C2F 1.394(6) .
C2A C2B 1.398(6) .
C2A C2G 1.530(7) .
C2B C2C 1.401(7) .
C2B O4 1.422(5) .
C2C C2D 1.405(6) .
C2C C2H 1.547(6) .
C2D C2E 1.411(6) .
C2E C2F 1.395(7) .
C2E C2N 1.550(6) .
C2F O1 1.431(5) .
N3A C3B 1.39 .
N3A C3F 1.39 .
N3A C2M 1.395(9) .
C3B C3C 1.39 .
C3C C3D 1.39 .
C3D C3E 1.39 .
C3E C3F 1.39 .
N4AA C4BA 1.39 .
N4AA C4FA 1.39 .
N4AA C2Q 1.496(10) .
C4BA C4CA 1.39 .
C4CA C4DA 1.39 .
C4DA C4EA 1.39 .
C4EA C4FA 1.39 .
N4AB C4BB 1.39 .
N4AB C4FB 1.39 .
N4AB C2Q 1.54(2) .
C4BB C4CB 1.39 .
C4CB C4DB 1.39 .
C4DB C4EB 1.39 .
C4EB C4FB 1.39 .
C2H C2U 1.545(6) .
C2H C2I 1.551(7) .
C2I C2L 1.504(7) .
C2L C2M 1.557(10) .
C2O C2P 1.501(8) .
C2O C2N 1.545(7) .
C2P C2Q 1.563(10) .
C2N C2S 1.543(6) .
C2R C2S 1.389(7) .
C2R C2Z 1.402(7) 2_655
C2R O3 1.434(5) .
C2S C2T 1.411(6) .
C2T C2U 1.409(6) 2_655
C2U C2V 1.405(7) .
C2U C2T 1.409(6) 2_655
C2V C2Z 1.408(7) .
C2V O6 1.424(5) .
C2Z C2R 1.402(7) 2_655
C2Z C2W 1.507(7) .
C4P1 C4P2 1.539(8) .
C4P1 P4 1.798(5) .
C5P1 C5P2 1.553(8) .
C5P1 P5 1.778(5) .
O1 P4 1.603(3) .
O2 P4 1.482(3) .
O3 P4 1.604(3) .
O4 P5 1.611(3) .
O5 P5 1.486(4) .
O6 P5 1.601(3) .
N1CA_1 C2CA_1 1.30(9) 2_655
N1CA_1 O5CA_1 1.62(8) 2_655
N1CA_1 C3CA_1 1.46(2) .
N1CA_1 C3CA_1 1.53(9) 2_655
C2CA_1 C3CA_1 1.06(8) 2_655
C2CA_1 N1CA_1 1.30(9) 2_655
C2CA_1 O5CA_1 1.256(19) .
C2CA_1 O4CA_1 1.262(19) .
C2CA_1 C3CA_1 1.551(19) .
C2CA_1 C6CA_1 1.84(7) 2_655
C3CA_1 C3CA_1 0.56(9) 2_655
C3CA_1 C2CA_1 1.06(8) 2_655
C3CA_1 C6CA_1 1.532(19) .
C3CA_1 N1CA_1 1.53(9) 2_655
C3CA_1 O5CA_1 1.90(8) 2_655
C3CA_1 C6CA_1 1.81(6) 2_655
C3CA_1 O4CA_1 1.90(7) 2_655
O4CA_1 C3CA_1 1.90(7) 2_655
O5CA_1 N1CA_1 1.62(8) 2_655
O5CA_1 C6CA_1 1.77(9) 2_655
O5CA_1 C3CA_1 1.90(8) 2_655
C6CA_1 CG_1 1.532(19) .
C6CA_1 O5CA_1 1.77(9) 2_655
C6CA_1 C2CA_1 1.84(7) 2_655
C6CA_1 C3CA_1 1.81(6) 2_655
C6CA_1 C6CA_1 1.83(7) 2_655
N1CB_1 C3CB_1 1.446(19) .
N1CB_1 O_7 2.94(9) .
C2CB_1 O5CB_1 1.259(18) .
C2CB_1 O4CB_1 1.264(18) .
C2CB_1 C3CB_1 1.537(19) .
C3CB_1 C6CB_1 1.52(2) .
C3CB_1 C6CB_1 1.60(7) 2_655
C6CB_1 C6CB_1 1.34(8) 2_655
C6CB_1 CG_1 1.481(19) .
C6CB_1 C3CB_1 1.60(7) 2_655
CG_1 C6CB_1 1.481(19) 2_655
CG_1 CD_1 1.501(16) 2_655
CG_1 CD_1 1.501(16) .
CG_1 C6CA_1 1.532(19) 2_655
CD_1 CE_1 1.476(15) .
CD_1 CD_1 1.61(5) 2_655
CE_1 CD_1 1.476(15) 2_655
CE_1 N1ZA_1 1.483(13) 2_655
CE_1 N1ZA_1 1.483(13) .
CE_1 N1ZB_1 1.493(15) .
CE_1 N1ZB_1 1.493(15) 2_655
N1ZA_1 CM_1 1.488(13) .
N1ZA_1 N1ZA_1 1.60(3) 2_655
N1ZB_1 CM_1 1.531(15) .
N1ZB_1 N1ZB_1 1.70(4) 2_655
CM_1 N1ZA_1 1.488(13) 2_655
CM_1 N1ZB_1 1.531(15) 2_655
