#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:24:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179894 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019089.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_7019089
loop_
_publ_author_name
'Demoro, Bruno'
'Caruso, Francesco'
'Rossi, Miriam'
'Benítez, Diego'
'González, Mercedes'
'Cerecetto, Hugo'
'Galizzi, Melina'
'Malayil, Leena'
'Docampo, Roberto'
'Faccio, Ricardo'
'Mombrú, Alvaro W'
'Gambino, Dinorah'
'Otero, Lucía'
_publ_section_title
;
 Bisphosphonate metal complexes as selective inhibitors of Trypanosoma
 cruzi farnesyl diphosphate synthase.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6468
_journal_page_last               6476
_journal_paper_doi               10.1039/c2dt12179d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C16 H52 Cu2 N4 O30 P8, 2(H2 O)'
_chemical_formula_sum            'C16 H56 Cu2 N4 O32 P8'
_chemical_formula_weight         1187.46
_chemical_name_common
;
tetrakis(4-amino-1-hydroxy-1-(hydroxy-oxido-phosphoryl)-
butyl)phosphonatodiaquadicopper(ii) di-hydrate
;
_chemical_name_systematic
;tetrakis[4-amino-1-hydroxy-1-(hydroxy-oxido-phosphoryl)-
butyl]phosphonatodiaquadicopper(II) di-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.9350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5988(14)
_cell_length_b                   13.3968(15)
_cell_length_c                   12.5122(14)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.30
_cell_volume                     1972.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27040
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.160
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5649
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0687P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                4218
_reflns_number_total             5649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12179d.txt
_cod_data_source_block           Cu-ALENDRONATE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7019089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu 0.19583(3) 0.95364(3) -0.03004(3) 0.00851(11) Uani 1 1 d .
P1 P 0.42756(6) 0.88110(6) 0.17562(7) 0.00926(17) Uani 1 1 d .
P2 P 0.40276(6) 1.09962(6) 0.11427(7) 0.00864(16) Uani 1 1 d .
P31 P 0.01392(7) 0.78066(6) -0.05053(7) 0.00984(17) Uani 1 1 d .
P32 P 0.04101(6) 0.91394(6) 0.15940(7) 0.00876(16) Uani 1 1 d .
O1 O 0.44611(19) 0.81083(16) 0.27497(19) 0.0137(5) Uani 1 1 d .
O2 O 0.38013(18) 1.20212(16) 0.16202(18) 0.0116(4) Uani 1 1 d .
H2 H 0.4395 1.2212 0.2146 0.017 Uiso 1 1 calc R
O3 O 0.34102(17) 1.01263(16) 0.27803(18) 0.0111(4) Uani 1 1 d .
H3 H 0.2777 1.0054 0.2253 0.017 Uiso 1 1 calc R
O4 O 0.31531(18) 0.86350(16) 0.07774(19) 0.0122(4) Uani 1 1 d .
O5 O 0.52989(18) 0.87123(16) 0.13308(19) 0.0129(5) Uani 1 1 d .
H5 H 0.5202 0.9101 0.0777 0.019 Uiso 1 1 calc R
O6 O 0.50508(18) 1.10588(16) 0.07822(18) 0.0119(4) Uani 1 1 d .
O9 O 0.29398(18) 1.06918(17) 0.02052(18) 0.0133(5) Uani 1 1 d .
O20 O 0.11012(18) 0.83004(16) -0.07440(18) 0.0109(4) Uani 1 1 d .
O21 O -0.07859(18) 0.95168(16) 0.12862(18) 0.0115(4) Uani 1 1 d .
O55 O -0.0058(2) 0.67291(16) -0.0881(2) 0.0159(5) Uani 1 1 d .
O56 O -0.10127(18) 0.83516(17) -0.11268(18) 0.0130(4) Uani 1 1 d .
H56 H -0.0965 0.8946 -0.0900 0.019 Uiso 1 1 calc R
O57 O 0.10007(18) 0.90303(17) 0.29282(18) 0.0128(4) Uani 1 1 d .
H57 H 0.0633 0.8624 0.3173 0.019 Uiso 1 1 calc R
O58 O 0.12088(18) 0.97639(16) 0.12015(18) 0.0114(4) Uani 1 1 d .
O84 O 0.15971(18) 0.74992(17) 0.15930(18) 0.0134(5) Uani 1 1 d .
H84 H 0.2045 0.7871 0.1415 0.020 Uiso 1 1 calc R
O99 O 0.2621(2) 0.9345(3) -0.1770(2) 0.0294(7) Uani 1 1 d D
O1W O 0.8718(5) 0.0085(5) 0.4091(5) 0.119(2) Uani 1 1 d .
N5 N 0.6851(2) 1.2000(2) 0.5818(2) 0.0139(5) Uani 1 1 d .
H5A H 0.7574 1.2001 0.6336 0.021 Uiso 1 1 calc R
H5B H 0.6353 1.1931 0.6191 0.021 Uiso 1 1 calc R
H5C H 0.6713 1.2585 0.5423 0.021 Uiso 1 1 calc R
N66 N -0.2308(3) 0.8112(3) 0.2028(3) 0.0255(7) Uani 1 1 d .
H66A H -0.1699 0.8049 0.2690 0.038 Uiso 1 1 calc R
H66B H -0.2949 0.8200 0.2194 0.038 Uiso 1 1 calc R
H66C H -0.2206 0.8650 0.1631 0.038 Uiso 1 1 calc R
C18 C 0.4300(2) 1.0083(2) 0.2310(2) 0.0096(6) Uani 1 1 d .
C24 C 0.5444(3) 1.0220(2) 0.3310(3) 0.0126(6) Uani 1 1 d .
H24A H 0.5607 0.9601 0.3773 0.015 Uiso 1 1 calc R
H24B H 0.6050 1.0298 0.2986 0.015 Uiso 1 1 calc R
C25 C 0.6707(3) 1.1148(3) 0.5003(3) 0.0143(6) Uani 1 1 d .
H25A H 0.6873 1.0515 0.5439 0.017 Uiso 1 1 calc R
H25B H 0.7262 1.1219 0.4613 0.017 Uiso 1 1 calc R
C26 C 0.5516(3) 1.1099(2) 0.4110(3) 0.0139(6) Uani 1 1 d .
H26A H 0.5342 1.1729 0.3665 0.017 Uiso 1 1 calc R
H26B H 0.4954 1.1014 0.4489 0.017 Uiso 1 1 calc R
C41 C -0.0332(3) 0.7139(2) 0.1410(3) 0.0136(6) Uani 1 1 d .
H41A H -0.0066 0.6447 0.1383 0.016 Uiso 1 1 calc R
H41B H -0.0238 0.7285 0.2214 0.016 Uiso 1 1 calc R
C42 C -0.1610(3) 0.7196(3) 0.0670(3) 0.0157(6) Uani 1 1 d .
H42A H -0.1744 0.7817 0.0211 0.019 Uiso 1 1 calc R
H42B H -0.1797 0.6628 0.0128 0.019 Uiso 1 1 calc R
C43 C -0.2425(3) 0.7180(3) 0.1314(3) 0.0211(7) Uani 1 1 d .
H43A H -0.3215 0.7129 0.0762 0.025 Uiso 1 1 calc R
H43B H -0.2270 0.6586 0.1818 0.025 Uiso 1 1 calc R
C70 C 0.0433(3) 0.7860(2) 0.1040(3) 0.0108(6) Uani 1 1 d .
H1W H 0.229(3) 0.893(2) -0.226(3) 0.016 Uiso 1 1 d D
H2W H 0.3276(19) 0.916(3) -0.152(3) 0.016 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 '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
O9 Cu O20 174.60(9) . .
O9 Cu O21 86.53(9) . 3_575
O20 Cu O21 98.70(9) . 3_575
O9 Cu O4 91.32(9) . .
O20 Cu O4 83.52(9) . .
O21 Cu O4 176.51(9) 3_575 .
O9 Cu O99 88.75(10) . .
O20 Cu O99 90.01(10) . .
O21 Cu O99 88.68(10) 3_575 .
O4 Cu O99 94.03(10) . .
O9 Cu O58 91.52(9) . .
O20 Cu O58 89.88(8) . .
O21 Cu O58 89.53(8) 3_575 .
O4 Cu O58 87.77(8) . .
O99 Cu O58 178.17(9) . .
O1 P1 O4 113.07(13) . .
O1 P1 O5 108.86(13) . .
O4 P1 O5 110.76(13) . .
O1 P1 C18 106.96(13) . .
O4 P1 C18 109.45(13) . .
O5 P1 C18 107.55(13) . .
O9 P2 O6 114.69(13) . .
O9 P2 O2 107.20(13) . .
O6 P2 O2 110.88(12) . .
O9 P2 C18 107.33(13) . .
O6 P2 C18 109.63(13) . .
O2 P2 C18 106.75(13) . .
O20 P31 O55 114.44(13) . .
O20 P31 O56 111.57(13) . .
O55 P31 O56 105.78(13) . .
O20 P31 C70 108.61(13) . .
O55 P31 C70 108.28(14) . .
O56 P31 C70 107.94(13) . .
O21 P32 O58 116.82(13) . .
O21 P32 O57 110.73(12) . .
O58 P32 O57 106.11(12) . .
O21 P32 C70 111.30(13) . .
O58 P32 C70 106.73(13) . .
O57 P32 C70 104.28(13) . .
P2 O2 H2 109.5 . .
C18 O3 H3 109.5 . .
P1 O4 Cu 134.42(13) . .
P1 O5 H5 109.5 . .
P2 O9 Cu 139.98(14) . .
P31 O20 Cu 136.32(14) . .
P32 O21 Cu 145.30(14) . 3_575
P31 O56 H56 109.5 . .
P32 O57 H57 109.5 . .
P32 O58 Cu 132.33(12) . .
C70 O84 H84 109.5 . .
Cu O99 H1W 116(3) . .
Cu O99 H2W 110(3) . .
H1W O99 H2W 105(4) . .
C25 N5 H5A 109.5 . .
C25 N5 H5B 109.5 . .
H5A N5 H5B 109.5 . .
C25 N5 H5C 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
C43 N66 H66A 109.5 . .
C43 N66 H66B 109.5 . .
H66A N66 H66B 109.5 . .
C43 N66 H66C 109.5 . .
H66A N66 H66C 109.5 . .
H66B N66 H66C 109.5 . .
O3 C18 C24 107.5(2) . .
O3 C18 P1 106.26(19) . .
C24 C18 P1 107.5(2) . .
O3 C18 P2 110.21(19) . .
C24 C18 P2 114.8(2) . .
P1 C18 P2 110.15(15) . .
C26 C24 C18 116.3(3) . .
C26 C24 H24A 108.2 . .
C18 C24 H24A 108.2 . .
C26 C24 H24B 108.2 . .
C18 C24 H24B 108.2 . .
H24A C24 H24B 107.4 . .
N5 C25 C26 112.4(3) . .
N5 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
N5 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.9 . .
C25 C26 C24 109.1(3) . .
C25 C26 H26A 109.9 . .
C24 C26 H26A 109.9 . .
C25 C26 H26B 109.9 . .
C24 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
C42 C41 C70 114.6(3) . .
C42 C41 H41A 108.6 . .
C70 C41 H41A 108.6 . .
C42 C41 H41B 108.6 . .
C70 C41 H41B 108.6 . .
H41A C41 H41B 107.6 . .
C43 C42 C41 116.1(3) . .
C43 C42 H42A 108.3 . .
C41 C42 H42A 108.3 . .
C43 C42 H42B 108.3 . .
C41 C42 H42B 108.3 . .
H42A C42 H42B 107.4 . .
N66 C43 C42 111.2(3) . .
N66 C43 H43A 109.4 . .
C42 C43 H43A 109.4 . .
N66 C43 H43B 109.4 . .
C42 C43 H43B 109.4 . .
H43A C43 H43B 108.0 . .
O84 C70 C41 106.1(2) . .
O84 C70 P31 106.04(19) . .
C41 C70 P31 112.2(2) . .
O84 C70 P32 106.00(19) . .
C41 C70 P32 111.8(2) . .
P31 C70 P32 113.97(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O9 1.941(2) .
Cu O20 1.946(2) .
Cu O21 2.002(2) 3_575
Cu O4 2.023(2) .
Cu O99 2.289(3) .
Cu O58 2.405(2) .
P1 O1 1.510(2) .
P1 O4 1.522(2) .
P1 O5 1.566(2) .
P1 C18 1.836(3) .
P2 O9 1.507(2) .
P2 O6 1.513(2) .
P2 O2 1.564(2) .
P2 C18 1.840(3) .
P31 O20 1.502(2) .
P31 O55 1.511(2) .
P31 O56 1.561(2) .
P31 C70 1.835(3) .
P32 O21 1.503(2) .
P32 O58 1.519(2) .
P32 O57 1.573(2) .
P32 C70 1.853(3) .
O2 H2 0.8400 .
O3 C18 1.442(3) .
O3 H3 0.8400 .
O5 H5 0.8400 .
O21 Cu 2.002(2) 3_575
O56 H56 0.8400 .
O57 H57 0.8400 .
O84 C70 1.463(4) .
O84 H84 0.8400 .
O99 H1W 0.825(18) .
O99 H2W 0.809(18) .
N5 C25 1.498(4) .
N5 H5A 0.9100 .
N5 H5B 0.9100 .
N5 H5C 0.9100 .
N66 C43 1.512(5) .
N66 H66A 0.9100 .
N66 H66B 0.9100 .
N66 H66C 0.9100 .
C18 C24 1.545(4) .
C24 C26 1.526(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.518(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C41 C42 1.547(4) .
C41 C70 1.548(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.515(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O57 0.91 2.19 2.942(3) 139.4 3_676
N5 H5A O84 0.91 2.51 3.200(3) 132.5 3_676
N5 H5B O1 0.91 1.95 2.843(4) 168.4 3_676
N5 H5C O4 0.91 2.11 2.963(3) 156.0 2_655
N66 H66A O55 0.91 2.22 3.103(4) 164.0 4_576
N66 H66A O56 0.91 2.35 3.024(4) 130.4 4_576
N66 H66B O5 0.91 2.19 2.936(4) 138.3 1_455
N66 H66B O2 0.91 2.64 3.288(4) 128.5 2_545
N66 H66C O9 0.91 2.32 3.069(4) 139.2 3_575
N66 H66C O21 0.91 2.30 3.058(4) 140.7 .
O57 H57 O55 0.84 1.77 2.541(3) 152.4 4_576
O2 H2 O1 0.84 1.85 2.510(3) 135.0 2_655
O5 H5 O6 0.84 1.87 2.539(3) 135.1 3_675
O56 H56 O58 0.84 1.77 2.535(3) 150.0 3_575
O99 H1W O84 0.825(18) 2.36(2) 3.174(4) 168(4) 4_575
O99 H2W O6 0.809(18) 2.00(2) 2.798(3) 170(4) 3_675
O3 H3 O58 0.84 1.98 2.813(3) 170.5 .
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_4
O1 P1 O4 Cu 140.41(17) . .
O5 P1 O4 Cu -97.11(19) . .
C18 P1 O4 Cu 21.3(2) . .
O9 Cu O4 P1 10.32(19) . .
O20 Cu O4 P1 -171.3(2) . .
O21 Cu O4 P1 -41.6(16) 3_575 .
O99 Cu O4 P1 99.2(2) . .
O58 Cu O4 P1 -81.16(19) . .
O6 P2 O9 Cu 103.7(2) . .
O2 P2 O9 Cu -132.7(2) . .
C18 P2 O9 Cu -18.3(3) . .
O20 Cu O9 P2 -29.5(11) . .
O21 Cu O9 P2 164.9(2) 3_575 .
O4 Cu O9 P2 -12.3(2) . .
O99 Cu O9 P2 -106.3(2) . .
O58 Cu O9 P2 75.5(2) . .
O55 P31 O20 Cu -168.04(17) . .
O56 P31 O20 Cu 71.9(2) . .
C70 P31 O20 Cu -46.9(2) . .
O9 Cu O20 P31 119.7(9) . .
O21 Cu O20 P31 -74.9(2) 3_575 .
O4 Cu O20 P31 102.4(2) . .
O99 Cu O20 P31 -163.6(2) . .
O58 Cu O20 P31 14.6(2) . .
O58 P32 O21 Cu 15.0(3) . 3_575
O57 P32 O21 Cu 136.6(2) . 3_575
C70 P32 O21 Cu -107.9(2) . 3_575
O21 P32 O58 Cu -105.48(17) . .
O57 P32 O58 Cu 130.54(16) . .
C70 P32 O58 Cu 19.8(2) . .
O9 Cu O58 P32 -173.72(17) . .
O20 Cu O58 P32 1.07(17) . .
O21 Cu O58 P32 99.77(17) 3_575 .
O4 Cu O58 P32 -82.45(17) . .
O99 Cu O58 P32 88(3) . .
O1 P1 C18 O3 -58.6(2) . .
O4 P1 C18 O3 64.3(2) . .
O5 P1 C18 O3 -175.35(17) . .
O1 P1 C18 C24 56.3(2) . .
O4 P1 C18 C24 179.10(19) . .
O5 P1 C18 C24 -60.5(2) . .
O1 P1 C18 P2 -177.92(14) . .
O4 P1 C18 P2 -55.10(18) . .
O5 P1 C18 P2 65.28(17) . .
O9 P2 C18 O3 -63.6(2) . .
O6 P2 C18 O3 171.21(18) . .
O2 P2 C18 O3 51.0(2) . .
O9 P2 C18 C24 174.9(2) . .
O6 P2 C18 C24 49.7(2) . .
O2 P2 C18 C24 -70.5(2) . .
O9 P2 C18 P1 53.30(18) . .
O6 P2 C18 P1 -71.86(17) . .
O2 P2 C18 P1 167.97(14) . .
O3 C18 C24 C26 -49.3(3) . .
P1 C18 C24 C26 -163.3(2) . .
P2 C18 C24 C26 73.7(3) . .
N5 C25 C26 C24 179.5(3) . .
C18 C24 C26 C25 -177.4(3) . .
C70 C41 C42 C43 -137.0(3) . .
C41 C42 C43 N66 66.6(4) . .
C42 C41 C70 O84 -163.6(3) . .
C42 C41 C70 P31 -48.2(3) . .
C42 C41 C70 P32 81.2(3) . .
O20 P31 C70 O84 -49.4(2) . .
O55 P31 C70 O84 75.4(2) . .
O56 P31 C70 O84 -170.52(18) . .
O20 P31 C70 C41 -164.9(2) . .
O55 P31 C70 C41 -40.0(2) . .
O56 P31 C70 C41 74.0(2) . .
O20 P31 C70 P32 66.80(19) . .
O55 P31 C70 P32 -168.39(15) . .
O56 P31 C70 P32 -54.31(19) . .
O21 P32 C70 O84 -168.09(17) . .
O58 P32 C70 O84 63.4(2) . .
O57 P32 C70 O84 -48.7(2) . .
O21 P32 C70 C41 -52.9(2) . .
O58 P32 C70 C41 178.6(2) . .
O57 P32 C70 C41 66.5(2) . .
O21 P32 C70 P31 75.68(19) . .
O58 P32 C70 P31 -52.84(19) . .
O57 P32 C70 P31 -164.90(15) . .
