#------------------------------------------------------------------------------
#$Date: 2020-08-08 04:32:43 +0300 (Sat, 08 Aug 2020) $
#$Revision: 255197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241016.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_7241016
loop_
_publ_author_name
'Dey, Sandeep Kumar'
'Kataria, Archana'
'Pereira, Sybil'
'Harmalkar, Sarvesh S.'
'Mhaldar, Shashank'
'Gobre, Vivekanand V.'
'Janiak, Christoph'
_publ_section_title
;
 Selective encapsulation and extraction of hydrogenphosphate by a hydrogen
 bond donor tripodal receptor
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00834F
_journal_year                    2020
_chemical_formula_sum            'C84 H127 N16 O17 P S'
_chemical_formula_weight         1696.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.991(2)
_cell_angle_beta                 99.589(3)
_cell_angle_gamma                104.672(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8359(11)
_cell_length_b                   18.7145(15)
_cell_length_c                   19.6641(15)
_cell_measurement_reflns_used    19087
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      3.13
_cell_volume                     4608.9(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            139657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.475
_diffrn_reflns_theta_min         2.686
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             1818
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   0.971
_exptl_transmission_factor_min   0.949
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         19009
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2072
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0806P)²+6.8488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8892
_reflns_number_total             19087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00834f2.cif
_cod_data_source_block           AUL_TBA2HPO4
_cod_database_code               7241016
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
P1 P 0.12562(9) 0.09338(6) 0.57847(6) 0.0441(3) Uani 1 1 d . . . . .
O1 O 0.0102(2) 0.09623(17) 0.57172(17) 0.0548(8) Uani 1 1 d . . . . .
H1 H -0.030202 0.053321 0.547250 0.082 Uiso 1 1 calc R U . . .
O2 O 0.1277(2) 0.03518(17) 0.50942(16) 0.0545(8) Uani 1 1 d . . . . .
O3 O 0.1527(2) 0.06968(17) 0.64582(15) 0.0539(8) Uani 1 1 d . . . . .
O4 O 0.1904(2) 0.17534(16) 0.58815(15) 0.0575(9) Uani 1 1 d . . . . .
S1 S 0.0030(4) 0.6255(2) -0.03383(17) 0.256(2) Uani 1 1 d . . . . .
O5 O 0.2515(3) 0.5670(2) 0.4808(2) 0.0819(11) Uani 1 1 d . . . . .
O9 O -0.0150(3) 0.4923(2) 0.62991(19) 0.0762(11) Uani 1 1 d . . . . .
O10 O 0.0430(3) 0.2110(2) 0.84100(18) 0.0822(12) Uani 1 1 d . . . . .
N11 N 0.3265(3) 0.2588(2) 0.7258(2) 0.0554(10) Uani 1 1 d . . . . .
H11 H 0.278218 0.229397 0.687915 0.066 Uiso 1 1 calc R U . . .
N7 N 0.0346(3) 0.2032(2) 0.7217(2) 0.0602(11) Uani 1 1 d . . . . .
H7 H 0.035704 0.172719 0.680971 0.072 Uiso 1 1 calc R U . . .
O6 O 0.2006(4) 0.1774(2) 0.33955(19) 0.0883(13) Uani 1 1 d . . . . .
N1 N 0.1472(4) 0.6597(2) 0.6955(2) 0.0626(11) Uani 1 1 d . . . . .
N4 N 0.1955(3) 0.0902(2) 0.4025(2) 0.0617(11) Uani 1 1 d . . . . .
H4 H 0.190126 0.084385 0.443803 0.074 Uiso 1 1 calc R U . . .
N8 N 0.0606(3) 0.1042(2) 0.7600(2) 0.0604(11) Uani 1 1 d . . . . .
H7N H 0.077726 0.091231 0.719599 0.072 Uiso 1 1 calc R U . . .
N3 N 0.1842(3) 0.2109(2) 0.4558(2) 0.0588(11) Uani 1 1 d . . . . .
H3 H 0.180141 0.194701 0.492694 0.071 Uiso 1 1 calc R U . . .
N12 N 0.3423(3) 0.1434(2) 0.7357(2) 0.0598(11) Uani 1 1 d . . . . .
H6 H 0.285623 0.123192 0.702298 0.072 Uiso 1 1 calc R U . . .
N2 N 0.1375(3) 0.5570(2) 0.5501(2) 0.0596(11) Uani 1 1 d . . . . .
H2 H 0.099858 0.528396 0.569658 0.072 Uiso 1 1 calc R U . . .
O14 O 0.4534(3) 0.2580(2) 0.8153(2) 0.0932(14) Uani 1 1 d . . . . .
O13 O 0.4624(3) 0.6282(2) 0.8284(2) 0.1051(15) Uani 1 1 d . . . . .
N6 N 0.0010(4) 0.5486(3) 0.7488(2) 0.0812(14) Uani 1 1 d . . . . .
H5N H 0.012523 0.544406 0.791688 0.097 Uiso 1 1 calc R U . . .
C23 C 0.0211(4) 0.2747(3) 0.7206(3) 0.0544(12) Uani 1 1 d . . . . .
C24 C -0.0230(4) 0.2786(3) 0.6536(2) 0.0601(13) Uani 1 1 d . . . . .
H24 H -0.046989 0.234170 0.613154 0.072 Uiso 1 1 calc R U . . .
C38 C 0.2707(4) 0.3631(3) 0.7047(2) 0.0548(12) Uani 1 1 d . . . . .
H38 H 0.215429 0.326368 0.668383 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1386(3) 0.3205(3) 0.5175(2) 0.0513(11) Uani 1 1 d . . . . .
H8 H 0.109660 0.291289 0.544977 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3416(3) 0.3387(2) 0.7436(2) 0.0477(11) Uani 1 1 d . . . . .
O15 O 0.6053(5) -0.0551(3) 0.8403(3) 0.1180(17) Uani 1 1 d . . . . .
N14 N 0.4591(4) 0.7161(3) 0.4208(3) 0.0809(14) Uani 1 1 d . . . . .
N10 N 0.3067(4) 0.6077(2) 0.7607(3) 0.0855(15) Uani 1 1 d . . . . .
H10 H 0.251591 0.574724 0.730210 0.103 Uiso 1 1 calc R U . . .
C37 C 0.2808(4) 0.4405(3) 0.7190(3) 0.0593(13) Uani 1 1 d . . . . .
H37 H 0.231357 0.455277 0.692736 0.071 Uiso 1 1 calc R U . . .
C10 C 0.1927(4) 0.1603(3) 0.3945(3) 0.0604(13) Uani 1 1 d . . . . .
C5 C 0.1383(4) 0.3962(3) 0.5309(2) 0.0522(12) Uani 1 1 d . . . . .
H5 H 0.107780 0.416962 0.566708 0.063 Uiso 1 1 calc R U . . .
N13 N 0.5114(6) -0.0710(4) 0.8213(3) 0.0946(16) Uani 1 1 d . . . . .
C4 C 0.1827(3) 0.4423(3) 0.4922(2) 0.0519(12) Uani 1 1 d . . . . .
C42 C 0.3803(4) 0.2229(3) 0.7624(3) 0.0584(13) Uani 1 1 d . . . . .
C3 C 0.1929(4) 0.5268(3) 0.5075(3) 0.0592(13) Uani 1 1 d . . . . .
C19 C -0.0049(4) 0.4882(3) 0.6922(3) 0.0626(13) Uani 1 1 d . . . . .
C36 C 0.3623(4) 0.4971(3) 0.7713(2) 0.0550(12) Uani 1 1 d . . . . .
C25 C -0.0312(4) 0.3478(3) 0.6471(3) 0.0600(13) Uani 1 1 d . . . . .
H25 H -0.059576 0.350069 0.601674 0.072 Uiso 1 1 calc R U . . .
C26 C 0.0460(4) 0.1766(3) 0.7798(3) 0.0609(13) Uani 1 1 d . . . . .
C20 C 0.0017(4) 0.4149(3) 0.7066(2) 0.0533(12) Uani 1 1 d . . . . .
C7 C 0.1816(4) 0.2872(3) 0.4634(2) 0.0523(12) Uani 1 1 d . . . . .
C43 C 0.3884(4) 0.0925(3) 0.7585(2) 0.0573(12) Uani 1 1 d . . . . .
C11 C 0.2061(4) 0.0269(3) 0.3512(3) 0.0606(13) Uani 1 1 d . . . . .
C27 C 0.0512(4) 0.0507(3) 0.7965(2) 0.0590(13) Uani 1 1 d . . . . .
C48 C 0.4927(4) 0.1136(3) 0.7931(3) 0.0623(13) Uani 1 1 d . . . . .
H48 H 0.535183 0.164221 0.803206 0.075 Uiso 1 1 calc R U . . .
O8 O 0.2245(4) -0.1755(3) 0.1416(3) 0.126(2) Uani 1 1 d . . . . .
C47 C 0.5329(4) 0.0591(3) 0.8125(3) 0.0690(14) Uani 1 1 d . . . . .
H47 H 0.602543 0.072518 0.834926 0.083 Uiso 1 1 calc R U . . .
C22 C 0.0526(4) 0.3406(3) 0.7809(3) 0.0662(14) Uani 1 1 d . . . . .
H22 H 0.079940 0.338202 0.826491 0.079 Uiso 1 1 calc R U . . .
O16 O 0.4531(4) -0.1310(3) 0.8219(3) 0.138(2) Uani 1 1 d . . . . .
N5 N 0.2264(4) -0.1736(4) 0.2042(4) 0.1009(19) Uani 1 1 d . . . . .
C35 C 0.3804(5) 0.5820(3) 0.7889(3) 0.0693(15) Uani 1 1 d . . . . .
O17 O 0.0202(5) 0.5777(3) -0.0923(2) 0.136(2) Uani 1 1 d . . . . .
C21 C 0.0432(4) 0.4100(3) 0.7732(3) 0.0639(14) Uani 1 1 d . . . . .
H21 H 0.065326 0.454303 0.813771 0.077 Uiso 1 1 calc R U . . .
C46 C 0.4692(5) -0.0144(3) 0.7982(3) 0.0724(15) Uani 1 1 d . . . . .
C40 C 0.4246(4) 0.3957(3) 0.7964(3) 0.0720(16) Uani 1 1 d . . . . .
H40 H 0.474396 0.381452 0.822992 0.086 Uiso 1 1 calc R U . . .
C41 C 0.4328(4) 0.4724(3) 0.8090(3) 0.0746(16) Uani 1 1 d . . . . .
H41 H 0.488527 0.509514 0.844591 0.090 Uiso 1 1 calc R U . . .
C2 C 0.1406(4) 0.6375(3) 0.5634(3) 0.0668(14) Uani 1 1 d . . . . .
H2A H 0.100945 0.642590 0.520281 0.080 Uiso 1 1 calc R U . . .
H2B H 0.211396 0.669650 0.572358 0.080 Uiso 1 1 calc R U . . .
O11 O 0.0123(6) -0.1107(3) 0.9577(3) 0.152(3) Uani 1 1 d . . . . .
C12 C 0.2095(4) -0.0375(3) 0.3725(3) 0.0643(14) Uani 1 1 d . . . . .
H12 H 0.206084 -0.036693 0.419531 0.077 Uiso 1 1 calc R U . . .
C8 C 0.2219(4) 0.3317(3) 0.4223(3) 0.0685(15) Uani 1 1 d . . . . .
H6N H 0.248288 0.309991 0.384314 0.082 Uiso 1 1 calc R U . . .
C16 C 0.2117(4) 0.0248(3) 0.2806(3) 0.0726(15) Uani 1 1 d . . . . .
H16 H 0.211058 0.067838 0.265420 0.087 Uiso 1 1 calc R U . . .
C44 C 0.3273(5) 0.0174(3) 0.7435(3) 0.0800(17) Uani 1 1 d . . . . .
H44 H 0.258057 0.002956 0.719713 0.096 Uiso 1 1 calc R U . . .
C9 C 0.2230(4) 0.4074(3) 0.4375(3) 0.0638(14) Uani 1 1 d . . . . .
H9 H 0.251971 0.436600 0.410076 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2179(4) -0.1028(3) 0.3251(3) 0.0742(16) Uani 1 1 d . . . . .
H13 H 0.222140 -0.145327 0.340162 0.089 Uiso 1 1 calc R U . . .
C32 C 0.0560(5) -0.0224(3) 0.7601(3) 0.0735(16) Uani 1 1 d . . . . .
H32 H 0.065558 -0.032389 0.713213 0.088 Uiso 1 1 calc R U . . .
N15 N 0.6330(4) 0.8008(3) 0.9917(3) 0.0927(15) Uani 1 1 d . . . . .
C1 C 0.0983(5) 0.6665(3) 0.6270(3) 0.0766(16) Uani 1 1 d . . . . .
H1A H 0.104424 0.720846 0.633945 0.092 Uiso 1 1 calc R U . . .
H1B H 0.025342 0.638013 0.614994 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2200(4) -0.1043(3) 0.2553(3) 0.0752(16) Uani 1 1 d . . . . .
C28 C 0.0338(4) 0.0643(3) 0.8663(3) 0.0681(15) Uani 1 1 d . . . . .
H28 H 0.028818 0.112263 0.891200 0.082 Uiso 1 1 calc R U . . .
O12 O 0.0368(7) -0.1853(3) 0.8642(3) 0.178(3) Uani 1 1 d . . . . .
O7 O 0.2350(5) -0.2272(3) 0.2272(4) 0.156(3) Uani 1 1 d . . . . .
N9 N 0.0268(6) -0.1240(4) 0.8961(3) 0.127(2) Uani 1 1 d . . . . .
C15 C 0.2181(5) -0.0414(4) 0.2335(3) 0.0811(17) Uani 1 1 d . . . . .
H15 H 0.221195 -0.043122 0.186255 0.097 Uiso 1 1 calc R U . . .
C29 C 0.0244(5) 0.0065(3) 0.8973(3) 0.0845(18) Uani 1 1 d . . . . .
H29 H 0.011954 0.014980 0.943266 0.101 Uiso 1 1 calc R U . . .
C33 C 0.2551(5) 0.7076(3) 0.7200(4) 0.101(2) Uani 1 1 d . . . . .
H33A H 0.258264 0.761850 0.736091 0.121 Uiso 1 1 calc R U . . .
H33B H 0.286106 0.699856 0.679025 0.121 Uiso 1 1 calc R U . . .
C30 C 0.0331(6) -0.0646(3) 0.8611(3) 0.0862(19) Uani 1 1 d . . . . .
C34 C 0.3177(6) 0.6908(3) 0.7805(3) 0.106(2) Uani 1 1 d . . . . .
H34A H 0.389677 0.720567 0.790127 0.128 Uiso 1 1 calc R U . . .
H34B H 0.294547 0.706274 0.824380 0.128 Uiso 1 1 calc R U . . .
C45 C 0.3667(5) -0.0370(3) 0.7632(4) 0.094(2) Uani 1 1 d . . . . .
H45 H 0.324846 -0.087831 0.752917 0.112 Uiso 1 1 calc R U . . .
C57 C 0.4366(5) 0.7343(4) 0.4957(3) 0.095(2) Uani 1 1 d . . . . .
H57A H 0.390021 0.765359 0.497003 0.114 Uiso 1 1 calc R U . . .
H57B H 0.401511 0.685872 0.502698 0.114 Uiso 1 1 calc R U . . .
C60 C 0.3558(5) 0.6794(4) 0.3671(4) 0.0924(19) Uani 1 1 d . . . . .
H60A H 0.317640 0.716565 0.372941 0.111 Uiso 1 1 calc R U . . .
H60B H 0.317985 0.634807 0.378685 0.111 Uiso 1 1 calc R U . . .
C18 C -0.0114(6) 0.6213(4) 0.7405(4) 0.093(2) Uani 1 1 d . . . . .
H18A H -0.046142 0.642422 0.776052 0.111 Uiso 1 1 calc R U . . .
H18B H -0.054390 0.610873 0.692538 0.111 Uiso 1 1 calc R U . . .
C31 C 0.0471(5) -0.0792(3) 0.7918(3) 0.092(2) Uani 1 1 d . . . . .
H31 H 0.050452 -0.127759 0.766889 0.110 Uiso 1 1 calc R U . . .
C53 C 0.5247(5) 0.6636(4) 0.4130(4) 0.096(2) Uani 1 1 d . . . . .
H53A H 0.587495 0.687990 0.451744 0.115 Uiso 1 1 calc R U . . .
H53B H 0.544341 0.659645 0.367403 0.115 Uiso 1 1 calc R U . . .
C17 C 0.0908(6) 0.6808(4) 0.7504(4) 0.103(2) Uani 1 1 d . . . . .
H17A H 0.078790 0.729544 0.749865 0.123 Uiso 1 1 calc R U . . .
H17B H 0.133927 0.689521 0.797834 0.123 Uiso 1 1 calc R U . . .
C49 C 0.5189(5) 0.7904(4) 0.4089(3) 0.094(2) Uani 1 1 d . . . . .
H49A H 0.584037 0.812695 0.445365 0.113 Uiso 1 1 calc R U . . .
H49B H 0.534623 0.776050 0.361887 0.113 Uiso 1 1 calc R U . . .
C78 C 0.8155(6) 0.1533(5) 0.4641(5) 0.110(3) Uani 1 1 d . . . . .
C61 C 0.3590(5) 0.6531(4) 0.2884(4) 0.108(2) Uani 1 1 d . . . . .
H61A H 0.379945 0.698162 0.272323 0.129 Uiso 1 1 calc R U . . .
H61B H 0.409540 0.625648 0.283571 0.129 Uiso 1 1 calc R U . . .
C77 C 0.8890(6) 0.1257(4) 0.4281(4) 0.106(2) Uani 1 1 d . . . . .
H77A H 0.954896 0.142791 0.462288 0.158 Uiso 1 1 calc R U . . .
H77B H 0.895577 0.146146 0.388534 0.158 Uiso 1 1 calc R U . . .
H77C H 0.865031 0.069833 0.409870 0.158 Uiso 1 1 calc R U . . .
C71 C 0.5148(6) 0.7711(5) 0.9728(4) 0.120(3) Uani 1 1 d . . . . .
H71A H 0.489081 0.798585 0.941913 0.144 Uiso 1 1 calc R U . . .
H71B H 0.492705 0.716505 0.944260 0.144 Uiso 1 1 calc R U . . .
C75 C 0.6517(6) 0.7873(5) 0.9158(4) 0.115(2) Uani 1 1 d . . . . .
H75A H 0.621990 0.732305 0.888867 0.138 Uiso 1 1 calc R U . . .
H75B H 0.615759 0.815162 0.890821 0.138 Uiso 1 1 calc R U . . .
C63 C 0.6814(7) 0.7579(5) 1.0330(4) 0.121(3) Uani 1 1 d . . . . .
H63A H 0.664503 0.767828 1.079755 0.145 Uiso 1 1 calc R U . . .
H63B H 0.755582 0.779407 1.042052 0.145 Uiso 1 1 calc R U . . .
C51 C 0.5569(10) 0.9293(6) 0.4165(6) 0.161(5) Uani 1 1 d . . . . .
H51A H 0.603369 0.949921 0.464617 0.194 Uiso 1 1 calc R U . . .
H51B H 0.596412 0.916373 0.381405 0.194 Uiso 1 1 calc R U . . .
C50 C 0.4685(6) 0.8526(4) 0.4112(4) 0.107(2) Uani 1 1 d . . . . .
H50A H 0.439508 0.861533 0.453143 0.128 Uiso 1 1 calc R U . . .
H50B H 0.413554 0.837720 0.367651 0.128 Uiso 1 1 calc R U . . .
C67 C 0.6777(7) 0.8875(5) 1.0392(4) 0.121(3) Uani 1 1 d . . . . .
H67A H 0.659394 0.892156 1.085302 0.145 Uiso 1 1 calc R U . . .
H67B H 0.752300 0.901988 1.049205 0.145 Uiso 1 1 calc R U . . .
C72 C 0.4667(9) 0.7784(6) 1.0313(5) 0.160(4) Uani 1 1 d . . . . .
H72A H 0.472572 0.832704 1.052761 0.192 Uiso 1 1 calc R U . . .
H72B H 0.502130 0.761859 1.068304 0.192 Uiso 1 1 calc R U . . .
C54 C 0.4771(6) 0.5824(5) 0.4147(5) 0.136(3) Uani 1 1 d . . . . .
H54A H 0.460135 0.585206 0.461077 0.164 Uiso 1 1 calc R U . . .
H54B H 0.413519 0.557410 0.376787 0.164 Uiso 1 1 calc R U . . .
C64 C 0.6525(7) 0.6723(5) 0.9989(5) 0.137(3) Uani 1 1 d . . . . .
H64A H 0.671773 0.660815 0.953034 0.164 Uiso 1 1 calc R U . . .
H64B H 0.578414 0.649300 0.989299 0.164 Uiso 1 1 calc R U . . .
C73 C 0.3505(8) 0.7288(7) 1.0062(6) 0.156(4) Uani 1 1 d . . . . .
H73A H 0.318149 0.744582 1.045242 0.187 Uiso 1 1 calc R U . . .
H73B H 0.318202 0.741316 0.965030 0.187 Uiso 1 1 calc R U . . .
C55 C 0.5469(7) 0.5354(6) 0.4042(5) 0.139(3) Uani 1 1 d . . . . .
H55A H 0.578302 0.545601 0.365753 0.167 Uiso 1 1 calc R U . . .
H55B H 0.601723 0.554054 0.448365 0.167 Uiso 1 1 calc R U . . .
C68 C 0.6443(8) 0.9441(5) 1.0087(5) 0.154(4) Uani 1 1 d . . . . .
H68A H 0.656797 0.936921 0.960692 0.185 Uiso 1 1 calc R U . . .
H68B H 0.570713 0.933714 1.003537 0.185 Uiso 1 1 calc R U . . .
C58 C 0.5298(7) 0.7768(6) 0.5572(4) 0.154(4) Uani 1 1 d . . . . .
H58A H 0.568455 0.823425 0.548974 0.185 Uiso 1 1 calc R U . . .
H58B H 0.573840 0.744058 0.559472 0.185 Uiso 1 1 calc R U . . .
C62 C 0.2551(6) 0.6004(6) 0.2414(5) 0.148(3) Uani 1 1 d . . . . .
H62A H 0.231629 0.559223 0.261918 0.178 Uiso 1 1 calc R U . . .
H62B H 0.206943 0.630183 0.243686 0.178 Uiso 1 1 calc R U . . .
N16 N 0.7586(7) 0.1726(6) 0.4923(6) 0.193(4) Uani 1 1 d . . . . .
C59 C 0.4992(10) 0.7997(9) 0.6315(6) 0.198(6) Uani 1 1 d D . . . .
H59A H 0.540569 0.852201 0.661223 0.237 Uiso 1 1 calc R U . . .
H59B H 0.426942 0.796462 0.623504 0.237 Uiso 1 1 calc R U . . .
C65 C 0.7070(9) 0.6374(6) 1.0493(6) 0.164(4) Uani 1 1 d . . . . .
H65A H 0.780807 0.661262 1.058437 0.197 Uiso 1 1 calc R U . . .
H65B H 0.688748 0.651151 1.095455 0.197 Uiso 1 1 calc R U . . .
C52 C 0.5144(10) 0.9850(7) 0.4031(6) 0.210(6) Uani 1 1 d . . . . .
H52A H 0.476945 0.967776 0.353034 0.316 Uiso 1 1 calc R U . . .
H52B H 0.568271 1.032970 0.413139 0.316 Uiso 1 1 calc R U . . .
H52C H 0.468231 0.992955 0.433684 0.316 Uiso 1 1 calc R U . . .
C66 C 0.6840(10) 0.5531(7) 1.0229(7) 0.208(5) Uani 1 1 d . . . . .
H66A H 0.610663 0.528765 1.007286 0.312 Uiso 1 1 calc R U . . .
H66B H 0.712224 0.535601 1.061209 0.312 Uiso 1 1 calc R U . . .
H66C H 0.714099 0.539351 0.982697 0.312 Uiso 1 1 calc R U . . .
C69 C 0.6974(11) 1.0244(6) 1.0535(6) 0.203(6) Uani 1 1 d . . . . .
H69A H 0.770939 1.031981 1.062605 0.244 Uiso 1 1 calc R U . . .
H69B H 0.679903 1.031384 1.100061 0.244 Uiso 1 1 calc R U . . .
C79 C 0.0193(12) 0.7132(6) -0.0148(6) 0.235(7) Uani 1 1 d . . . . .
H79A H 0.085057 0.738705 -0.021185 0.352 Uiso 1 1 calc R U . . .
H79B H 0.017240 0.733649 0.034864 0.352 Uiso 1 1 calc R U . . .
H79C H -0.034337 0.722160 -0.046114 0.352 Uiso 1 1 calc R U . . .
C76 C 0.7603(8) 0.8121(7) 0.9149(6) 0.195(5) Uani 1 1 d . . . . .
H76A H 0.798198 0.785934 0.940699 0.234 Uiso 1 1 calc R U . . .
H76B H 0.790397 0.867805 0.938481 0.234 Uiso 1 1 calc R U . . .
C56 C 0.5061(10) 0.4542(7) 0.3871(7) 0.198(5) Uani 1 1 d . . . . .
H56A H 0.474045 0.442328 0.424273 0.296 Uiso 1 1 calc R U . . .
H56B H 0.560580 0.431279 0.384066 0.296 Uiso 1 1 calc R U . . .
H56C H 0.455686 0.433467 0.341252 0.296 Uiso 1 1 calc R U . . .
C70 C 0.6776(10) 1.0869(6) 1.0260(7) 0.218(6) Uani 1 1 d . . . . .
H70A H 0.733212 1.107264 1.005971 0.327 Uiso 1 1 calc R U . . .
H70B H 0.672716 1.127738 1.065143 0.327 Uiso 1 1 calc R U . . .
H70C H 0.614142 1.066278 0.988919 0.327 Uiso 1 1 calc R U . . .
C80 C 0.0430(11) 0.6161(6) 0.0475(5) 0.209(6) Uani 1 1 d . . . . .
H80A H 0.003087 0.566675 0.048885 0.313 Uiso 1 1 calc R U . . .
H80B H 0.034390 0.657103 0.084643 0.313 Uiso 1 1 calc R U . . .
H80C H 0.114515 0.619200 0.055620 0.313 Uiso 1 1 calc R U . . .
C74 C 0.3282(11) 0.6455(7) 0.9858(8) 0.228(7) Uani 1 1 d . . . . .
H74A H 0.257441 0.620654 0.959215 0.341 Uiso 1 1 calc R U . . .
H74B H 0.340173 0.630322 1.028734 0.341 Uiso 1 1 calc R U . . .
H74C H 0.372241 0.630000 0.955886 0.341 Uiso 1 1 calc R U . . .
C82 C 0.7396(13) 0.7043(11) 0.7967(7) 0.265(9) Uani 1 1 d . . . . .
H82A H 0.777005 0.682678 0.827326 0.398 Uiso 1 1 calc R U . . .
H82B H 0.757840 0.694973 0.750920 0.398 Uiso 1 1 calc R U . . .
H82C H 0.666883 0.680118 0.788788 0.398 Uiso 1 1 calc R U . . .
C81 C 0.7662(11) 0.7903(11) 0.8328(7) 0.236(7) Uani 1 1 d . . . . .
H81A H 0.719281 0.810001 0.806161 0.283 Uiso 1 1 calc R U . . .
H81B H 0.835483 0.815688 0.830496 0.283 Uiso 1 1 calc R U . . .
C83 C 0.2508(9) 0.5662(9) 0.1683(7) 0.269(9) Uani 1 1 d . . . . .
H83A H 0.294585 0.603062 0.151580 0.404 Uiso 1 1 calc R U . . .
H83B H 0.181101 0.550940 0.139890 0.404 Uiso 1 1 calc R U . . .
H83C H 0.273738 0.521271 0.163200 0.404 Uiso 1 1 calc R U . . .
C84 C 0.5176(16) 0.7492(12) 0.6626(10) 0.336(13) Uani 1 1 d D . . . .
H84A H 0.575745 0.735093 0.649791 0.504 Uiso 1 1 calc R U . . .
H84B H 0.458169 0.703568 0.646499 0.504 Uiso 1 1 calc R U . . .
H84C H 0.532230 0.771595 0.714403 0.504 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O4 P1 O2 112.38(18) . . ?
O4 P1 O3 111.68(17) . . ?
O2 P1 O3 113.03(18) . . ?
O4 P1 O1 105.54(18) . . ?
O2 P1 O1 107.94(17) . . ?
O3 P1 O1 105.68(18) . . ?
P1 O1 H1 109.5 . . ?
O17 S1 C79 128.3(6) . . ?
O17 S1 C80 117.6(5) . . ?
C79 S1 C80 102.2(6) . . ?
C42 N11 C39 126.5(4) . . ?
C42 N11 H11 116.8 . . ?
C39 N11 H11 116.8 . . ?
C26 N7 C23 127.5(4) . . ?
C26 N7 H7 116.3 . . ?
C23 N7 H7 116.3 . . ?
C1 N1 C33 110.8(5) . . ?
C1 N1 C17 110.1(5) . . ?
C33 N1 C17 111.2(5) . . ?
C10 N4 C11 127.6(4) . . ?
C10 N4 H4 116.2 . . ?
C11 N4 H4 116.2 . . ?
C27 N8 C26 128.4(4) . . ?
C27 N8 H7N 115.8 . . ?
C26 N8 H7N 115.8 . . ?
C10 N3 C7 125.4(4) . . ?
C10 N3 H3 117.3 . . ?
C7 N3 H3 117.3 . . ?
C42 N12 C43 125.1(4) . . ?
C42 N12 H6 117.4 . . ?
C43 N12 H6 117.4 . . ?
C3 N2 C2 120.5(4) . . ?
C3 N2 H2 119.7 . . ?
C2 N2 H2 119.7 . . ?
C19 N6 C18 122.7(5) . . ?
C19 N6 H5N 118.7 . . ?
C18 N6 H5N 118.7 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 N7 116.4(4) . . ?
C22 C23 N7 124.1(4) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C37 C38 C39 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H8 119.6 . . ?
C7 C6 H8 119.6 . . ?
C38 C39 C40 117.7(4) . . ?
C38 C39 N11 117.6(4) . . ?
C40 C39 N11 124.7(4) . . ?
C53 N14 C60 111.7(5) . . ?
C53 N14 C57 111.7(5) . . ?
C60 N14 C57 105.9(5) . . ?
C53 N14 C49 106.3(5) . . ?
C60 N14 C49 110.8(5) . . ?
C57 N14 C49 110.5(5) . . ?
C35 N10 C34 121.4(5) . . ?
C35 N10 H10 119.3 . . ?
C34 N10 H10 119.3 . . ?
C38 C37 C36 121.8(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
O6 C10 N4 123.7(5) . . ?
O6 C10 N3 122.9(5) . . ?
N4 C10 N3 113.3(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
O16 N13 O15 122.4(6) . . ?
O16 N13 C46 119.3(6) . . ?
O15 N13 C46 118.3(6) . . ?
C9 C4 C5 116.8(4) . . ?
C9 C4 C3 118.6(4) . . ?
C5 C4 C3 124.5(4) . . ?
O14 C42 N11 123.5(5) . . ?
O14 C42 N12 123.2(5) . . ?
N11 C42 N12 113.3(4) . . ?
O5 C3 N2 121.7(5) . . ?
O5 C3 C4 119.8(5) . . ?
N2 C3 C4 118.5(4) . . ?
O9 C19 N6 121.7(5) . . ?
O9 C19 C20 120.4(5) . . ?
N6 C19 C20 118.0(5) . . ?
C41 C36 C37 116.9(5) . . ?
C41 C36 C35 117.8(4) . . ?
C37 C36 C35 125.3(5) . . ?
C24 C25 C20 121.6(5) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
O10 C26 N7 125.0(5) . . ?
O10 C26 N8 124.3(5) . . ?
N7 C26 N8 110.7(4) . . ?
C21 C20 C25 118.1(4) . . ?
C21 C20 C19 124.9(5) . . ?
C25 C20 C19 116.9(4) . . ?
C8 C7 C6 118.2(4) . . ?
C8 C7 N3 124.4(4) . . ?
C6 C7 N3 117.3(4) . . ?
C44 C43 N12 117.2(5) . . ?
C44 C43 C48 119.2(5) . . ?
N12 C43 C48 123.5(5) . . ?
C12 C11 C16 118.8(5) . . ?
C12 C11 N4 117.1(4) . . ?
C16 C11 N4 124.1(5) . . ?
N8 C27 C32 117.0(4) . . ?
N8 C27 C28 124.0(4) . . ?
C32 C27 C28 118.9(5) . . ?
C47 C48 C43 119.9(5) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C46 C47 C48 119.2(5) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
O8 N5 O7 123.2(6) . . ?
O8 N5 C14 119.3(7) . . ?
O7 N5 C14 117.5(7) . . ?
O13 C35 N10 120.2(5) . . ?
O13 C35 C36 120.6(5) . . ?
N10 C35 C36 119.2(5) . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C47 C46 C45 122.0(5) . . ?
C47 C46 N13 118.9(6) . . ?
C45 C46 N13 119.1(6) . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 122.7(5) . . ?
C40 C41 H41 118.6 . . ?
C36 C41 H41 118.6 . . ?
N2 C2 C1 112.4(4) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H6N 120.0 . . ?
C7 C8 H6N 120.0 . . ?
C15 C16 C11 119.5(6) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C43 C44 C45 121.1(5) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C8 C9 C4 122.6(5) . . ?
C8 C9 H9 118.7 . . ?
C4 C9 H9 118.7 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C31 C32 C27 121.1(5) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
C63 N15 C75 112.6(6) . . ?
C63 N15 C71 113.0(6) . . ?
C75 N15 C71 100.4(5) . . ?
C63 N15 C67 105.6(6) . . ?
C75 N15 C67 112.7(6) . . ?
C71 N15 C67 112.7(6) . . ?
N1 C1 C2 115.8(5) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 N5 119.3(6) . . ?
C13 C14 N5 119.7(6) . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
O12 N9 O11 122.0(6) . . ?
O12 N9 C30 118.8(6) . . ?
O11 N9 C30 119.2(5) . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
N1 C33 C34 114.4(5) . . ?
N1 C33 H33A 108.7 . . ?
C34 C33 H33A 108.6 . . ?
N1 C33 H33B 108.6 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 N9 119.8(5) . . ?
C29 C30 N9 119.8(5) . . ?
N10 C34 C33 110.2(5) . . ?
N10 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
N10 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C46 C45 C44 118.5(5) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C58 C57 N14 114.4(5) . . ?
C58 C57 H57A 108.7 . . ?
N14 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
N14 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
N14 C60 C61 115.4(5) . . ?
N14 C60 H60A 108.4 . . ?
C61 C60 H60A 108.4 . . ?
N14 C60 H60B 108.4 . . ?
C61 C60 H60B 108.4 . . ?
H60A C60 H60B 107.5 . . ?
N6 C18 C17 112.0(5) . . ?
N6 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
N6 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N14 C53 C54 116.3(5) . . ?
N14 C53 H53A 108.2 . . ?
C54 C53 H53A 108.2 . . ?
N14 C53 H53B 108.2 . . ?
C54 C53 H53B 108.2 . . ?
H53A C53 H53B 107.4 . . ?
N1 C17 C18 115.1(5) . . ?
N1 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C50 C49 N14 117.5(6) . . ?
C50 C49 H49A 107.9 . . ?
N14 C49 H49A 107.9 . . ?
C50 C49 H49B 107.9 . . ?
N14 C49 H49B 107.9 . . ?
H49A C49 H49B 107.2 . . ?
N16 C78 C77 177.8(11) . . ?
C62 C61 C60 110.9(7) . . ?
C62 C61 H61A 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 108.0 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C71 N15 117.3(8) . . ?
C72 C71 H71A 108.0 . . ?
N15 C71 H71A 108.0 . . ?
C72 C71 H71B 108.0 . . ?
N15 C71 H71B 108.0 . . ?
H71A C71 H71B 107.2 . . ?
C76 C75 N15 114.2(7) . . ?
C76 C75 H75A 108.7 . . ?
N15 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
N15 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
N15 C63 C64 117.0(6) . . ?
N15 C63 H63A 108.1 . . ?
C64 C63 H63A 108.1 . . ?
N15 C63 H63B 108.1 . . ?
C64 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
C52 C51 C50 110.5(11) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C49 C50 C51 106.3(7) . . ?
C49 C50 H50A 110.5 . . ?
C51 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
C51 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C68 C67 N15 116.7(6) . . ?
C68 C67 H67A 108.1 . . ?
N15 C67 H67A 108.1 . . ?
C68 C67 H67B 108.1 . . ?
N15 C67 H67B 108.1 . . ?
H67A C67 H67B 107.3 . . ?
C71 C72 C73 111.8(8) . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
C73 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
C55 C54 C53 111.7(7) . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C63 C64 C65 109.9(8) . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C74 C73 C72 116.6(10) . . ?
C74 C73 H73A 108.1 . . ?
C72 C73 H73A 108.1 . . ?
C74 C73 H73B 108.1 . . ?
C72 C73 H73B 108.1 . . ?
H73A C73 H73B 107.3 . . ?
C56 C55 C54 118.5(9) . . ?
C56 C55 H55A 107.7 . . ?
C54 C55 H55A 107.7 . . ?
C56 C55 H55B 107.7 . . ?
C54 C55 H55B 107.7 . . ?
H55A C55 H55B 107.1 . . ?
C69 C68 C67 113.0(8) . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C67 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C57 C58 C59 111.1(8) . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C83 C62 C61 116.1(9) . . ?
C83 C62 H62A 108.3 . . ?
C61 C62 H62A 108.3 . . ?
C83 C62 H62B 108.3 . . ?
C61 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
C84 C59 C58 104.7(14) . . ?
C84 C59 H59A 110.8 . . ?
C58 C59 H59A 110.8 . . ?
C84 C59 H59B 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
C66 C65 C64 115.6(10) . . ?
C66 C65 H65A 108.4 . . ?
C64 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C64 C65 H65B 108.4 . . ?
H65A C65 H65B 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C69 C70 118.3(9) . . ?
C68 C69 H69A 107.7 . . ?
C70 C69 H69A 107.7 . . ?
C68 C69 H69B 107.7 . . ?
C70 C69 H69B 107.7 . . ?
H69A C69 H69B 107.1 . . ?
S1 C79 H79A 109.5 . . ?
S1 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
S1 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C76 C81 107.7(9) . . ?
C75 C76 H76A 110.2 . . ?
C81 C76 H76A 110.2 . . ?
C75 C76 H76B 110.2 . . ?
C81 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
S1 C80 H80A 109.5 . . ?
S1 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
S1 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C82 C81 C76 113.1(13) . . ?
C82 C81 H81A 109.0 . . ?
C76 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C76 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C62 C83 H83A 109.5 . . ?
C62 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C62 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C59 C84 H84A 109.5 . . ?
C59 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C59 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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
P1 O4 1.513(3) . ?
P1 O2 1.515(3) . ?
P1 O3 1.521(3) . ?
P1 O1 1.595(3) . ?
O1 H1 0.8200 . ?
S1 O17 1.359(5) . ?
S1 C79 1.533(9) . ?
S1 C80 1.672(9) . ?
O5 C3 1.238(6) . ?
O9 C19 1.235(6) . ?
O10 C26 1.223(5) . ?
N11 C42 1.360(6) . ?
N11 C39 1.395(5) . ?
N11 H11 0.8600 . ?
N7 C26 1.362(6) . ?
N7 C23 1.402(6) . ?
N7 H7 0.8600 . ?
O6 C10 1.219(5) . ?
N1 C1 1.455(6) . ?
N1 C33 1.456(7) . ?
N1 C17 1.464(7) . ?
N4 C10 1.370(6) . ?
N4 C11 1.401(6) . ?
N4 H4 0.8600 . ?
N8 C27 1.368(6) . ?
N8 C26 1.385(6) . ?
N8 H7N 0.8600 . ?
N3 C10 1.369(6) . ?
N3 C7 1.407(6) . ?
N3 H3 0.8600 . ?
N12 C42 1.369(6) . ?
N12 C43 1.396(6) . ?
N12 H6 0.8600 . ?
N2 C3 1.340(6) . ?
N2 C2 1.449(6) . ?
N2 H2 0.8600 . ?
O14 C42 1.223(5) . ?
O13 C35 1.224(6) . ?
N6 C19 1.340(6) . ?
N6 C18 1.460(7) . ?
N6 H5N 0.8600 . ?
C23 C24 1.385(6) . ?
C23 C22 1.385(6) . ?
C24 C25 1.364(7) . ?
C24 H24 0.9300 . ?
C38 C37 1.368(6) . ?
C38 C39 1.383(6) . ?
C38 H38 0.9300 . ?
C6 C5 1.372(6) . ?
C6 C7 1.390(6) . ?
C6 H8 0.9300 . ?
C39 C40 1.394(6) . ?
O15 N13 1.225(7) . ?
N14 C53 1.495(7) . ?
N14 C60 1.501(7) . ?
N14 C57 1.526(7) . ?
N14 C49 1.525(8) . ?
N10 C35 1.333(6) . ?
N10 C34 1.463(7) . ?
N10 H10 0.8600 . ?
C37 C36 1.377(6) . ?
C37 H37 0.9300 . ?
C5 C4 1.390(6) . ?
C5 H5 0.9300 . ?
N13 O16 1.210(7) . ?
N13 C46 1.464(7) . ?
C4 C9 1.384(6) . ?
C4 C3 1.495(7) . ?
C19 C20 1.491(7) . ?
C36 C41 1.370(7) . ?
C36 C35 1.480(7) . ?
C25 C20 1.387(6) . ?
C25 H25 0.9300 . ?
C20 C21 1.375(6) . ?
C7 C8 1.387(6) . ?
C43 C44 1.369(7) . ?
C43 C48 1.396(7) . ?
C11 C12 1.384(7) . ?
C11 C16 1.394(7) . ?
C27 C32 1.394(7) . ?
C27 C28 1.404(6) . ?
C48 C47 1.381(7) . ?
C48 H48 0.9300 . ?
O8 N5 1.218(7) . ?
C47 C46 1.361(7) . ?
C47 H47 0.9300 . ?
C22 C21 1.381(7) . ?
C22 H22 0.9300 . ?
N5 O7 1.226(8) . ?
N5 C14 1.454(7) . ?
C21 H21 0.9300 . ?
C46 C45 1.373(8) . ?
C40 C41 1.363(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C2 C1 1.503(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O11 N9 1.231(6) . ?
C12 C13 1.377(7) . ?
C12 H12 0.9300 . ?
C8 C9 1.366(7) . ?
C8 H6N 0.9300 . ?
C16 C15 1.374(7) . ?
C16 H16 0.9300 . ?
C44 C45 1.377(7) . ?
C44 H44 0.9300 . ?
C9 H9 0.9300 . ?
C13 C14 1.369(8) . ?
C13 H13 0.9300 . ?
C32 C31 1.355(7) . ?
C32 H32 0.9300 . ?
N15 C63 1.476(9) . ?
N15 C75 1.525(8) . ?
N15 C71 1.534(9) . ?
N15 C67 1.549(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C14 C15 1.358(8) . ?
C28 C29 1.360(7) . ?
C28 H28 0.9300 . ?
O12 N9 1.211(6) . ?
N9 C30 1.445(7) . ?
C15 H15 0.9300 . ?
C29 C30 1.382(7) . ?
C29 H29 0.9300 . ?
C33 C34 1.501(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C30 C31 1.375(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C45 H45 0.9300 . ?
C57 C58 1.490(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C60 C61 1.508(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C18 C17 1.508(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C31 H31 0.9300 . ?
C53 C54 1.507(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C49 C50 1.496(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C78 N16 1.115(10) . ?
C78 C77 1.456(10) . ?
C61 C62 1.503(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C71 C72 1.416(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C75 C76 1.462(11) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C63 C64 1.486(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C51 C52 1.379(14) . ?
C51 C50 1.600(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C67 C68 1.475(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C72 C73 1.561(12) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C54 C55 1.467(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C64 C65 1.520(11) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C73 C74 1.441(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C55 C56 1.407(12) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C68 C69 1.455(11) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C58 C59 1.572(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C62 C83 1.399(12) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C59 C84 1.304(13) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C65 C66 1.459(12) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C69 C70 1.474(13) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C76 C81 1.581(14) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C82 C81 1.500(18) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
