#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:21:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180134 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103263.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_7103263
loop_
_publ_author_name
'Ju, Jungjae'
'Park, Mira'
'Suk, Jae-Min'
'Lah, Myoung Soo'
'Jeong, Kyu-Sung'
_publ_section_title
;
 An anion receptor with NH and OH groups for hydrogen bonds.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3546
_journal_page_last               3548
_journal_paper_doi               10.1039/b804284e
_journal_year                    2008
_chemical_formula_moiety
'2(C36 H40 N2 O2), 2(C16 H36 N), 2(H2 O4 P), 3(C H2 Cl2)'
_chemical_formula_sum            'C107 H162 Cl6 N6 O12 P2'
_chemical_formula_weight         1999.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.618(3)
_cell_length_b                   25.838(5)
_cell_length_c                   30.105(6)
_cell_measurement_reflns_used    21000
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.35
_cell_volume                     11905(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            80737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9457
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1204
_refine_ls_number_reflns         21000
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0664
_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)+(0.1300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                12812
_reflns_number_total             21000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804284e.txt
_cod_data_source_block           p8_01mo
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7103263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.53079(4) 0.59237(3) 0.25713(2) 0.03847(18) Uani 1 1 d . . .
O1P O 0.45971(11) 0.56383(7) 0.22478(6) 0.0418(4) Uani 1 1 d . . .
O2P O 0.57869(12) 0.63256(7) 0.23639(6) 0.0441(4) Uani 1 1 d . . .
O3P O 0.48318(12) 0.61681(7) 0.29371(6) 0.0449(5) Uani 1 1 d D . .
H3OP H 0.515(2) 0.6235(13) 0.3198(8) 0.067 Uiso 1 1 d D . .
O4P O 0.60045(11) 0.55308(7) 0.28268(6) 0.0411(4) Uani 1 1 d D . .
H4OP H 0.582(2) 0.5267(9) 0.2926(11) 0.062 Uiso 1 1 d D . .
O1A O 0.47627(13) 0.48892(7) 0.16811(7) 0.0496(5) Uani 1 1 d D . .
H1OA H 0.471(2) 0.5182(9) 0.1807(11) 0.074 Uiso 1 1 d D . .
O2A O 0.57542(12) 0.61625(7) 0.37796(6) 0.0446(5) Uani 1 1 d D . .
H2OA H 0.577(2) 0.5846(7) 0.3836(11) 0.067 Uiso 1 1 d D . .
N1A N 0.54031(14) 0.68511(9) 0.15512(8) 0.0390(5) Uani 1 1 d . . .
H1A H 0.5564(18) 0.6602(11) 0.1747(10) 0.047 Uiso 1 1 d . . .
N2A N 0.58861(13) 0.74129(9) 0.25141(8) 0.0384(5) Uani 1 1 d . . .
H2A H 0.5924(18) 0.7102(12) 0.2555(10) 0.046 Uiso 1 1 d . . .
C1A C 0.51083(15) 0.68071(10) 0.10917(9) 0.0373(6) Uani 1 1 d . . .
C2A C 0.50282(18) 0.63674(11) 0.08161(10) 0.0445(7) Uani 1 1 d . . .
C3A C 0.47240(19) 0.64353(11) 0.03543(10) 0.0490(7) Uani 1 1 d . . .
H3A H 0.4677 0.6140 0.0163 0.059 Uiso 1 1 calc R . .
C4A C 0.44821(19) 0.69195(11) 0.01575(10) 0.0480(7) Uani 1 1 d . . .
C5A C 0.45540(17) 0.73507(11) 0.04402(9) 0.0441(7) Uani 1 1 d . . .
H5A H 0.4387 0.7682 0.0315 0.053 Uiso 1 1 calc R . .
C6A C 0.48675(16) 0.73009(10) 0.09045(9) 0.0392(6) Uani 1 1 d . . .
C7A C 0.50238(15) 0.76610(10) 0.12747(9) 0.0387(6) Uani 1 1 d . . .
C8A C 0.48889(16) 0.82004(10) 0.13110(10) 0.0419(6) Uani 1 1 d . . .
H8A H 0.4659 0.8397 0.1048 0.050 Uiso 1 1 calc R . .
C9A C 0.50898(16) 0.84390(10) 0.17249(9) 0.0410(6) Uani 1 1 d . . .
H9A H 0.5000 0.8801 0.1748 0.049 Uiso 1 1 calc R . .
C10A C 0.54304(15) 0.81492(10) 0.21183(9) 0.0395(6) Uani 1 1 d . . .
C11A C 0.56873(16) 0.82740(10) 0.25917(9) 0.0396(6) Uani 1 1 d . . .
C12A C 0.56859(16) 0.87338(10) 0.28421(9) 0.0412(6) Uani 1 1 d . . .
H12A H 0.5510 0.9049 0.2688 0.049 Uiso 1 1 calc R . .
C13A C 0.59350(16) 0.87348(11) 0.33058(10) 0.0442(7) Uani 1 1 d . . .
C14A C 0.61913(16) 0.82620(11) 0.35277(10) 0.0430(6) Uani 1 1 d . . .
H14A H 0.6363 0.8260 0.3849 0.052 Uiso 1 1 calc R . .
C15A C 0.62019(16) 0.77963(10) 0.32933(9) 0.0405(6) Uani 1 1 d . . .
C16A C 0.59510(16) 0.78110(10) 0.28225(9) 0.0394(6) Uani 1 1 d . . .
C17A C 0.55636(15) 0.76089(10) 0.20895(9) 0.0380(6) Uani 1 1 d . . .
C18A C 0.53552(15) 0.73659(10) 0.16678(9) 0.0382(6) Uani 1 1 d . . .
C19A C 0.52294(18) 0.58658(11) 0.10198(9) 0.0438(7) Uani 1 1 d . . .
C20A C 0.53682(18) 0.54559(11) 0.12078(10) 0.0447(7) Uani 1 1 d . . .
C21A C 0.54914(19) 0.49606(11) 0.14535(10) 0.0472(7) Uani 1 1 d . . .
C22A C 0.64135(17) 0.73095(12) 0.35312(10) 0.0441(7) Uani 1 1 d . . .
C23A C 0.65433(17) 0.68989(11) 0.37120(9) 0.0426(6) Uani 1 1 d . . .
C24A C 0.66114(17) 0.63818(11) 0.39231(10) 0.0456(7) Uani 1 1 d . . .
C25A C 0.4176(2) 0.69520(12) -0.03582(10) 0.0562(8) Uani 1 1 d . . .
C26A C 0.3418(2) 0.65780(13) -0.05140(11) 0.0621(9) Uani 1 1 d . . .
H26A H 0.3611 0.6224 -0.0432 0.093 Uiso 1 1 calc R . .
H26B H 0.3224 0.6603 -0.0844 0.093 Uiso 1 1 calc R . .
H26C H 0.2933 0.6667 -0.0366 0.093 Uiso 1 1 calc R . .
C27A C 0.3869(2) 0.74949(12) -0.05139(11) 0.0631(9) Uani 1 1 d . . .
H27A H 0.3648 0.7494 -0.0842 0.095 Uiso 1 1 calc R . .
H27B H 0.4360 0.7737 -0.0440 0.095 Uiso 1 1 calc R . .
H27C H 0.3402 0.7603 -0.0359 0.095 Uiso 1 1 calc R . .
C28A C 0.4934(2) 0.68062(13) -0.05890(11) 0.0625(9) Uani 1 1 d . . .
H28A H 0.5135 0.6456 -0.0498 0.094 Uiso 1 1 calc R . .
H28B H 0.5416 0.7051 -0.0498 0.094 Uiso 1 1 calc R . .
H28C H 0.4735 0.6819 -0.0919 0.094 Uiso 1 1 calc R . .
C29A C 0.59471(18) 0.92321(10) 0.35878(10) 0.0448(7) Uani 1 1 d . . .
C30A C 0.5493(4) 0.96758(17) 0.33129(17) 0.131(2) Uani 1 1 d . . .
H30A H 0.4878 0.9586 0.3199 0.196 Uiso 1 1 calc R . .
H30B H 0.5777 0.9745 0.3057 0.196 Uiso 1 1 calc R . .
H30C H 0.5528 0.9985 0.3504 0.196 Uiso 1 1 calc R . .
C31A C 0.6866(3) 0.93847(17) 0.3759(2) 0.130(2) Uani 1 1 d . . .
H31A H 0.7184 0.9379 0.3509 0.195 Uiso 1 1 calc R . .
H31B H 0.7139 0.9141 0.3995 0.195 Uiso 1 1 calc R . .
H31C H 0.6885 0.9734 0.3887 0.195 Uiso 1 1 calc R . .
C32A C 0.5507(6) 0.91465(18) 0.3973(2) 0.176(4) Uani 1 1 d . . .
H32A H 0.5532 0.9465 0.4153 0.265 Uiso 1 1 calc R . .
H32B H 0.5802 0.8867 0.4164 0.265 Uiso 1 1 calc R . .
H32C H 0.4896 0.9052 0.3858 0.265 Uiso 1 1 calc R . .
C33A C 0.5458(2) 0.45054(12) 0.11271(11) 0.0594(8) Uani 1 1 d . . .
H33A H 0.5508 0.4180 0.1298 0.089 Uiso 1 1 calc R . .
H33B H 0.5942 0.4533 0.0966 0.089 Uiso 1 1 calc R . .
H33C H 0.4902 0.4511 0.0908 0.089 Uiso 1 1 calc R . .
C34A C 0.6344(2) 0.49614(12) 0.18005(11) 0.0602(8) Uani 1 1 d . . .
H34A H 0.6328 0.5236 0.2023 0.090 Uiso 1 1 calc R . .
H34B H 0.6832 0.5022 0.1647 0.090 Uiso 1 1 calc R . .
H34C H 0.6420 0.4626 0.1955 0.090 Uiso 1 1 calc R . .
C35A C 0.6807(2) 0.64298(12) 0.44384(10) 0.0570(8) Uani 1 1 d . . .
H35A H 0.6377 0.6660 0.4532 0.085 Uiso 1 1 calc R . .
H35B H 0.7394 0.6573 0.4540 0.085 Uiso 1 1 calc R . .
H35C H 0.6776 0.6087 0.4574 0.085 Uiso 1 1 calc R . .
C36A C 0.72937(19) 0.60532(12) 0.37569(12) 0.0561(8) Uani 1 1 d . . .
H36A H 0.7308 0.5707 0.3891 0.084 Uiso 1 1 calc R . .
H36B H 0.7869 0.6216 0.3847 0.084 Uiso 1 1 calc R . .
H36C H 0.7143 0.6025 0.3426 0.084 Uiso 1 1 calc R . .
P2 P 0.45310(4) 0.44274(3) 0.27654(2) 0.04048(19) Uani 1 1 d . . .
O5P O 0.40927(11) 0.40077(7) 0.29744(6) 0.0457(5) Uani 1 1 d . . .
O6P O 0.53071(11) 0.46822(7) 0.30693(6) 0.0410(4) Uani 1 1 d . . .
O7P O 0.38336(12) 0.48532(7) 0.25742(7) 0.0454(5) Uani 1 1 d D . .
H7OP H 0.387(2) 0.4966(13) 0.2323(8) 0.068 Uiso 1 1 d D . .
O8P O 0.48438(13) 0.41821(7) 0.23430(7) 0.0493(5) Uani 1 1 d D . .
H8OP H 0.486(2) 0.4349(12) 0.2098(8) 0.074 Uiso 1 1 d D . .
O1B O 0.31834(15) 0.45431(8) 0.10798(8) 0.0645(6) Uani 1 1 d D . .
H1OB H 0.3656(19) 0.4610(15) 0.1275(12) 0.097 Uiso 1 1 d D . .
O2B O 0.53981(13) 0.51559(7) 0.38653(7) 0.0474(5) Uani 1 1 d D . .
H2OB H 0.524(2) 0.5019(12) 0.3605(8) 0.071 Uiso 1 1 d D . .
N1B N 0.41615(14) 0.29813(9) 0.25410(8) 0.0394(5) Uani 1 1 d . . .
H1B H 0.4066(19) 0.3289(12) 0.2552(10) 0.047 Uiso 1 1 d . . .
N2B N 0.46541(14) 0.32697(9) 0.35946(8) 0.0422(6) Uani 1 1 d . . .
H2B H 0.446(2) 0.3543(12) 0.3462(10) 0.051 Uiso 1 1 d . . .
C1B C 0.41120(15) 0.26796(10) 0.21570(9) 0.0399(6) Uani 1 1 d . . .
C2B C 0.38052(16) 0.28033(10) 0.16998(10) 0.0422(6) Uani 1 1 d . . .
C3B C 0.38404(16) 0.24123(11) 0.13834(10) 0.0444(7) Uani 1 1 d . . .
H3B H 0.3636 0.2489 0.1072 0.053 Uiso 1 1 calc R . .
C4B C 0.41625(17) 0.19109(11) 0.15017(10) 0.0442(7) Uani 1 1 d . . .
C5B C 0.44586(17) 0.18062(11) 0.19591(10) 0.0451(7) Uani 1 1 d . . .
H5B H 0.4679 0.1471 0.2049 0.054 Uiso 1 1 calc R . .
C6B C 0.44390(16) 0.21831(10) 0.22886(10) 0.0412(6) Uani 1 1 d . . .
C7B C 0.47047(16) 0.21865(10) 0.27746(9) 0.0402(6) Uani 1 1 d . . .
C8B C 0.50692(16) 0.18040(10) 0.30953(10) 0.0423(6) Uani 1 1 d . . .
H8B H 0.5195 0.1468 0.2997 0.051 Uiso 1 1 calc R . .
C9B C 0.52383(16) 0.19217(11) 0.35466(10) 0.0434(7) Uani 1 1 d . . .
H9B H 0.5472 0.1665 0.3763 0.052 Uiso 1 1 calc R . .
C10B C 0.50671(15) 0.24237(10) 0.36926(9) 0.0399(6) Uani 1 1 d . . .
C11B C 0.51790(16) 0.26681(10) 0.41327(9) 0.0409(6) Uani 1 1 d . . .
C12B C 0.54614(16) 0.24957(11) 0.45769(9) 0.0425(6) Uani 1 1 d . . .
H12B H 0.5636 0.2145 0.4631 0.051 Uiso 1 1 calc R . .
C13B C 0.54904(17) 0.28283(11) 0.49411(10) 0.0446(7) Uani 1 1 d . . .
C14B C 0.52355(17) 0.33482(11) 0.48499(9) 0.0444(7) Uani 1 1 d . . .
H14B H 0.5257 0.3579 0.5098 0.053 Uiso 1 1 calc R . .
C15B C 0.49542(17) 0.35371(10) 0.44133(9) 0.0425(6) Uani 1 1 d . . .
C16B C 0.49174(16) 0.31906(10) 0.40542(9) 0.0417(6) Uani 1 1 d . . .
C17B C 0.47286(16) 0.28123(10) 0.33740(9) 0.0399(6) Uani 1 1 d . . .
C18B C 0.45246(16) 0.26890(10) 0.29121(9) 0.0399(6) Uani 1 1 d . . .
C19B C 0.34579(16) 0.33013(11) 0.15565(9) 0.0434(7) Uani 1 1 d . . .
C20B C 0.31288(17) 0.37098(11) 0.14255(10) 0.0455(7) Uani 1 1 d . . .
C21B C 0.26442(19) 0.41883(11) 0.12677(11) 0.0513(7) Uani 1 1 d . . .
C22B C 0.47543(17) 0.40741(11) 0.43156(9) 0.0439(7) Uani 1 1 d . . .
C23B C 0.46477(18) 0.45192(11) 0.42028(9) 0.0443(7) Uani 1 1 d . . .
C24B C 0.46526(19) 0.50745(11) 0.40741(10) 0.0474(7) Uani 1 1 d . . .
C25B C 0.42164(19) 0.14909(12) 0.11476(11) 0.0531(7) Uani 1 1 d . . .
C26B C 0.3721(3) 0.10046(13) 0.12446(13) 0.0713(10) Uani 1 1 d . . .
H26D H 0.3105 0.1091 0.1230 0.107 Uiso 1 1 calc R . .
H26E H 0.3977 0.0873 0.1547 0.107 Uiso 1 1 calc R . .
H26F H 0.3766 0.0739 0.1018 0.107 Uiso 1 1 calc R . .
C27B C 0.5185(2) 0.13488(13) 0.11756(12) 0.0634(9) Uani 1 1 d . . .
H27D H 0.5435 0.1224 0.1481 0.095 Uiso 1 1 calc R . .
H27E H 0.5506 0.1656 0.1109 0.095 Uiso 1 1 calc R . .
H27F H 0.5228 0.1077 0.0954 0.095 Uiso 1 1 calc R . .
C28B C 0.3828(2) 0.16701(13) 0.06643(11) 0.0645(9) Uani 1 1 d . . .
H28D H 0.3873 0.1390 0.0451 0.097 Uiso 1 1 calc R . .
H28E H 0.4151 0.1973 0.0590 0.097 Uiso 1 1 calc R . .
H28F H 0.3213 0.1762 0.0643 0.097 Uiso 1 1 calc R . .
C29B C 0.57802(19) 0.26303(11) 0.54308(10) 0.0488(7) Uani 1 1 d . . .
C30B C 0.6652(2) 0.23416(12) 0.54743(11) 0.0562(8) Uani 1 1 d . . .
H30D H 0.6844 0.2220 0.5787 0.084 Uiso 1 1 calc R . .
H30E H 0.7093 0.2576 0.5396 0.084 Uiso 1 1 calc R . .
H30F H 0.6576 0.2045 0.5268 0.084 Uiso 1 1 calc R . .
C31B C 0.5084(2) 0.22459(14) 0.55324(12) 0.0640(9) Uani 1 1 d . . .
H31D H 0.4521 0.2424 0.5502 0.096 Uiso 1 1 calc R . .
H31E H 0.5263 0.2114 0.5842 0.096 Uiso 1 1 calc R . .
H31F H 0.5027 0.1957 0.5318 0.096 Uiso 1 1 calc R . .
C32B C 0.5894(2) 0.30619(13) 0.57829(10) 0.0633(9) Uani 1 1 d . . .
H32D H 0.5327 0.3224 0.5783 0.095 Uiso 1 1 calc R . .
H32E H 0.6300 0.3322 0.5708 0.095 Uiso 1 1 calc R . .
H32F H 0.6129 0.2917 0.6083 0.095 Uiso 1 1 calc R . .
C33B C 0.1904(2) 0.40539(13) 0.08670(12) 0.0686(10) Uani 1 1 d . . .
H33D H 0.1579 0.4369 0.0758 0.103 Uiso 1 1 calc R . .
H33E H 0.1507 0.3804 0.0966 0.103 Uiso 1 1 calc R . .
H33F H 0.2151 0.3903 0.0622 0.103 Uiso 1 1 calc R . .
C34B C 0.2303(2) 0.44389(13) 0.16574(12) 0.0629(9) Uani 1 1 d . . .
H34D H 0.2796 0.4519 0.1905 0.094 Uiso 1 1 calc R . .
H34E H 0.1904 0.4200 0.1767 0.094 Uiso 1 1 calc R . .
H34F H 0.1992 0.4759 0.1551 0.094 Uiso 1 1 calc R . .
C35B C 0.4808(2) 0.54159(12) 0.44964(11) 0.0617(9) Uani 1 1 d . . .
H35D H 0.5366 0.5322 0.4692 0.093 Uiso 1 1 calc R . .
H35E H 0.4334 0.5365 0.4661 0.093 Uiso 1 1 calc R . .
H35F H 0.4825 0.5780 0.4407 0.093 Uiso 1 1 calc R . .
C36B C 0.3817(2) 0.52198(12) 0.37449(11) 0.0553(8) Uani 1 1 d . . .
H36D H 0.3851 0.5581 0.3652 0.083 Uiso 1 1 calc R . .
H36E H 0.3317 0.5176 0.3893 0.083 Uiso 1 1 calc R . .
H36F H 0.3744 0.4995 0.3477 0.083 Uiso 1 1 calc R . .
N1C N 0.73037(14) 0.37008(10) 0.34324(9) 0.0527(6) Uani 1 1 d . . .
C1C C 0.66086(17) 0.35569(13) 0.30207(10) 0.0542(8) Uani 1 1 d . . .
H1C1 H 0.6213 0.3298 0.3115 0.065 Uiso 1 1 calc R . .
H1C2 H 0.6256 0.3869 0.2918 0.065 Uiso 1 1 calc R . .
C2C C 0.69498(18) 0.33405(13) 0.26225(11) 0.0583(8) Uani 1 1 d . . .
H2C1 H 0.7408 0.3080 0.2731 0.070 Uiso 1 1 calc R . .
H2C2 H 0.7216 0.3622 0.2473 0.070 Uiso 1 1 calc R . .
C3C C 0.62118(18) 0.30905(13) 0.22813(11) 0.0561(8) Uani 1 1 d . . .
H3C1 H 0.5966 0.2801 0.2431 0.067 Uiso 1 1 calc R . .
H3C2 H 0.5741 0.3348 0.2188 0.067 Uiso 1 1 calc R . .
C4C C 0.6497(2) 0.28915(15) 0.18695(12) 0.0695(10) Uani 1 1 d . . .
H4C1 H 0.6758 0.3174 0.1724 0.104 Uiso 1 1 calc R . .
H4C2 H 0.5991 0.2753 0.1657 0.104 Uiso 1 1 calc R . .
H4C3 H 0.6930 0.2616 0.1956 0.104 Uiso 1 1 calc R . .
C5C C 0.77983(17) 0.32154(12) 0.36288(11) 0.0555(8) Uani 1 1 d . . .
H5C1 H 0.8163 0.3096 0.3415 0.067 Uiso 1 1 calc R . .
H5C2 H 0.8198 0.3310 0.3916 0.067 Uiso 1 1 calc R . .
C6C C 0.7232(2) 0.27683(14) 0.37228(14) 0.0716(10) Uani 1 1 d . . .
H6C1 H 0.6935 0.2614 0.3432 0.086 Uiso 1 1 calc R . .
H6C2 H 0.6777 0.2900 0.3880 0.086 Uiso 1 1 calc R . .
C7C C 0.7766(2) 0.23511(16) 0.40136(14) 0.0799(12) Uani 1 1 d . . .
H7C1 H 0.7398 0.2038 0.4009 0.096 Uiso 1 1 calc R . .
H7C2 H 0.8270 0.2258 0.3876 0.096 Uiso 1 1 calc R . .
C8C C 0.8097(3) 0.2504(2) 0.44940(15) 0.1089(17) Uani 1 1 d . . .
H8C1 H 0.8542 0.2774 0.4507 0.163 Uiso 1 1 calc R . .
H8C2 H 0.8353 0.2202 0.4668 0.163 Uiso 1 1 calc R . .
H8C3 H 0.7612 0.2637 0.4623 0.163 Uiso 1 1 calc R . .
C9C C 0.68590(19) 0.39574(14) 0.37871(12) 0.0608(9) Uani 1 1 d . . .
H9C1 H 0.6493 0.4246 0.3639 0.073 Uiso 1 1 calc R . .
H9C2 H 0.6464 0.3701 0.3885 0.073 Uiso 1 1 calc R . .
C10C C 0.7462(2) 0.41650(17) 0.42028(12) 0.0747(10) Uani 1 1 d . . .
H10A H 0.7857 0.3884 0.4342 0.090 Uiso 1 1 calc R . .
H10B H 0.7828 0.4442 0.4110 0.090 Uiso 1 1 calc R . .
C11C C 0.6994(2) 0.43757(17) 0.45487(13) 0.0775(11) Uani 1 1 d . . .
H11A H 0.6661 0.4091 0.4655 0.093 Uiso 1 1 calc R . .
H11B H 0.6566 0.4636 0.4401 0.093 Uiso 1 1 calc R . .
C12C C 0.7571(3) 0.46242(19) 0.49592(14) 0.0954(14) Uani 1 1 d . . .
H12C H 0.7215 0.4718 0.5181 0.143 Uiso 1 1 calc R . .
H12D H 0.7845 0.4936 0.4865 0.143 Uiso 1 1 calc R . .
H12E H 0.8026 0.4379 0.5097 0.143 Uiso 1 1 calc R . .
C13C C 0.79566(18) 0.40695(12) 0.32953(12) 0.0569(8) Uani 1 1 d . . .
H13A H 0.8226 0.3899 0.3062 0.068 Uiso 1 1 calc R . .
H13B H 0.8427 0.4135 0.3563 0.068 Uiso 1 1 calc R . .
C14C C 0.7580(2) 0.45857(13) 0.31098(12) 0.0622(9) Uani 1 1 d . . .
H14C H 0.7033 0.4525 0.2886 0.075 Uiso 1 1 calc R . .
H14D H 0.7435 0.4794 0.3360 0.075 Uiso 1 1 calc R . .
C15C C 0.8203(3) 0.48817(16) 0.28892(18) 0.0948(14) Uani 1 1 d . . .
H15A H 0.7908 0.5201 0.2757 0.114 Uiso 1 1 calc R . .
H15B H 0.8336 0.4671 0.2637 0.114 Uiso 1 1 calc R . .
C16C C 0.9049(3) 0.50296(17) 0.3195(2) 0.130(2) Uani 1 1 d . . .
H16A H 0.8929 0.5190 0.3471 0.195 Uiso 1 1 calc R . .
H16B H 0.9363 0.5276 0.3037 0.195 Uiso 1 1 calc R . .
H16C H 0.9408 0.4720 0.3275 0.195 Uiso 1 1 calc R . .
N1D N 0.23055(15) 0.16526(10) 0.32270(9) 0.0570(7) Uani 1 1 d . . .
C1D C 0.16025(19) 0.18941(14) 0.28590(11) 0.0616(9) Uani 1 1 d . . .
H1D1 H 0.1243 0.1612 0.2695 0.074 Uiso 1 1 calc R . .
H1D2 H 0.1215 0.2107 0.3008 0.074 Uiso 1 1 calc R . .
C2D C 0.19328(19) 0.22287(13) 0.25146(11) 0.0589(8) Uani 1 1 d . . .
H2D1 H 0.2367 0.2479 0.2674 0.071 Uiso 1 1 calc R . .
H2D2 H 0.2223 0.2009 0.2320 0.071 Uiso 1 1 calc R . .
C3D C 0.1178(2) 0.25169(14) 0.22246(11) 0.0619(9) Uani 1 1 d . . .
H3D1 H 0.0872 0.2721 0.2424 0.074 Uiso 1 1 calc R . .
H3D2 H 0.0758 0.2263 0.2058 0.074 Uiso 1 1 calc R . .
C4D C 0.1475(2) 0.28769(14) 0.18870(12) 0.0667(9) Uani 1 1 d . . .
H4D1 H 0.1852 0.3147 0.2051 0.100 Uiso 1 1 calc R . .
H4D2 H 0.0963 0.3037 0.1695 0.100 Uiso 1 1 calc R . .
H4D3 H 0.1800 0.2679 0.1698 0.100 Uiso 1 1 calc R . .
C5D C 0.28052(19) 0.20721(13) 0.35191(12) 0.0614(9) Uani 1 1 d . B .
H5D1 H 0.3116 0.2284 0.3328 0.074 Uiso 1 1 calc R . .
H5D2 H 0.3253 0.1906 0.3755 0.074 Uiso 1 1 calc R . .
C6D C 0.2262(3) 0.24293(17) 0.37506(17) 0.0962(15) Uani 1 1 d . . .
H6D1 H 0.1899 0.2221 0.3918 0.115 Uiso 1 1 calc R A 1
H6D2 H 0.1866 0.2636 0.3519 0.115 Uiso 1 1 calc R A 1
C71D C 0.2854(3) 0.2796(2) 0.4082(2) 0.1176(19) Uani 0.60 1 d P B 1
H71A H 0.3280 0.2578 0.4289 0.141 Uiso 0.60 1 calc PR B 1
H71B H 0.3191 0.3006 0.3902 0.141 Uiso 0.60 1 calc PR B 1
C81D C 0.2461(4) 0.3154(3) 0.4364(3) 0.108(3) Uani 0.60 1 d P B 1
H81A H 0.1949 0.3320 0.4178 0.161 Uiso 0.60 1 calc PR B 1
H81B H 0.2890 0.3418 0.4491 0.161 Uiso 0.60 1 calc PR B 1
H81C H 0.2283 0.2961 0.4611 0.161 Uiso 0.60 1 calc PR B 1
C72D C 0.2854(3) 0.2796(2) 0.4082(2) 0.1176(19) Uani 0.40 1 d PD B 2
H72A H 0.3410 0.2863 0.3982 0.141 Uiso 0.40 1 calc PR B 2
H72B H 0.2558 0.3129 0.4111 0.141 Uiso 0.40 1 calc PR B 2
C82D C 0.3011(9) 0.2494(6) 0.4530(4) 0.120(5) Uani 0.40 1 d PD B 2
C9D C 0.2960(2) 0.13529(13) 0.30186(12) 0.0623(9) Uani 1 1 d . D .
H9D1 H 0.3415 0.1213 0.3266 0.075 Uiso 1 1 calc R . .
H9D2 H 0.3249 0.1596 0.2842 0.075 Uiso 1 1 calc R . .
C10D C 0.2583(3) 0.09087(15) 0.27118(14) 0.0821(12) Uani 1 1 d . . .
H10C H 0.2409 0.0626 0.2898 0.098 Uiso 1 1 calc R C 1
H10D H 0.2052 0.1029 0.2500 0.098 Uiso 1 1 calc R C 1
C11D C 0.3194(6) 0.0713(2) 0.2459(3) 0.199(5) Uani 0.60 1 d PD D 1
H11C H 0.2868 0.0490 0.2215 0.239 Uiso 0.60 1 calc PR D 1
H11D H 0.3418 0.1011 0.2309 0.239 Uiso 0.60 1 calc PR D 1
C12D C 0.3817(4) 0.0470(3) 0.2654(2) 0.0651(17) Uani 0.60 1 d PD D 1
H12F H 0.4351 0.0672 0.2661 0.098 Uiso 0.60 1 calc PR D 1
H12G H 0.3857 0.0143 0.2494 0.098 Uiso 0.60 1 calc PR D 1
H12H H 0.3749 0.0397 0.2964 0.098 Uiso 0.60 1 calc PR D 1
C21D C 0.3194(6) 0.0713(2) 0.2459(3) 0.199(5) Uani 0.40 1 d P D 2
H21A H 0.3773 0.0830 0.2625 0.239 Uiso 0.40 1 calc PR D 2
H21B H 0.3079 0.0909 0.2171 0.239 Uiso 0.40 1 calc PR D 2
C22D C 0.3334(5) 0.0131(3) 0.2318(3) 0.0534(19) Uani 0.40 1 d P D 2
C13D C 0.1855(2) 0.12977(15) 0.35090(12) 0.0673(9) Uani 1 1 d . . .
H13C H 0.1489 0.1049 0.3304 0.081 Uiso 1 1 calc R . .
H13D H 0.1460 0.1508 0.3656 0.081 Uiso 1 1 calc R . .
C14D C 0.2487(3) 0.09892(16) 0.38814(14) 0.0846(12) Uani 1 1 d . . .
H14E H 0.2594 0.0647 0.3755 0.101 Uiso 1 1 calc R . .
H14F H 0.3053 0.1175 0.3949 0.101 Uiso 1 1 calc R . .
C15D C 0.2208(5) 0.0908(3) 0.42947(17) 0.168(3) Uani 1 1 d . . .
H15C H 0.1667 0.0698 0.4230 0.201 Uiso 1 1 calc R . .
H15D H 0.2054 0.1248 0.4408 0.201 Uiso 1 1 calc R . .
C16D C 0.2825(4) 0.0652(2) 0.46625(16) 0.1202(18) Uani 1 1 d . . .
H16D H 0.3118 0.0367 0.4537 0.180 Uiso 1 1 calc R . .
H16E H 0.2506 0.0514 0.4886 0.180 Uiso 1 1 calc R . .
H16F H 0.3261 0.0903 0.4809 0.180 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
O2P P1 O1P 115.80(11) . . ?
O2P P1 O4P 107.41(10) . . ?
O1P P1 O4P 110.32(10) . . ?
O2P P1 O3P 111.09(11) . . ?
O1P P1 O3P 104.86(11) . . ?
O4P P1 O3P 107.06(11) . . ?
C1A N1A C18A 108.2(2) . . ?
C17A N2A C16A 108.4(2) . . ?
N1A C1A C2A 129.6(2) . . ?
N1A C1A C6A 109.6(2) . . ?
C2A C1A C6A 120.7(2) . . ?
C3A C2A C1A 117.7(2) . . ?
C3A C2A C19A 122.8(3) . . ?
C1A C2A C19A 119.5(2) . . ?
C2A C3A C4A 123.0(3) . . ?
C5A C4A C3A 118.2(3) . . ?
C5A C4A C25A 123.1(3) . . ?
C3A C4A C25A 118.7(3) . . ?
C6A C5A C4A 120.6(2) . . ?
C5A C6A C1A 119.7(2) . . ?
C5A C6A C7A 133.7(2) . . ?
C1A C6A C7A 106.6(2) . . ?
C18A C7A C8A 120.0(2) . . ?
C18A C7A C6A 106.1(2) . . ?
C8A C7A C6A 133.9(2) . . ?
C9A C8A C7A 120.2(2) . . ?
C8A C9A C10A 120.3(3) . . ?
C9A C10A C17A 120.4(2) . . ?
C9A C10A C11A 134.1(3) . . ?
C17A C10A C11A 105.4(2) . . ?
C16A C11A C12A 119.1(2) . . ?
C16A C11A C10A 107.2(2) . . ?
C12A C11A C10A 133.7(2) . . ?
C13A C12A C11A 121.1(2) . . ?
C12A C13A C14A 118.4(3) . . ?
C12A C13A C29A 122.2(2) . . ?
C14A C13A C29A 119.4(3) . . ?
C15A C14A C13A 122.5(3) . . ?
C16A C15A C14A 117.5(2) . . ?
C16A C15A C22A 121.0(2) . . ?
C14A C15A C22A 121.4(2) . . ?
N2A C16A C15A 129.3(2) . . ?
N2A C16A C11A 109.2(2) . . ?
C15A C16A C11A 121.5(2) . . ?
N2A C17A C18A 131.0(3) . . ?
N2A C17A C10A 109.7(2) . . ?
C18A C17A C10A 119.2(2) . . ?
N1A C18A C17A 130.5(2) . . ?
N1A C18A C7A 109.6(2) . . ?
C17A C18A C7A 119.9(2) . . ?
C20A C19A C2A 176.2(3) . . ?
C19A C20A C21A 176.3(3) . . ?
O1A C21A C20A 108.1(2) . . ?
O1A C21A C34A 109.7(2) . . ?
C20A C21A C34A 110.7(2) . . ?
O1A C21A C33A 106.0(2) . . ?
C20A C21A C33A 111.2(2) . . ?
C34A C21A C33A 110.9(2) . . ?
C23A C22A C15A 176.2(3) . . ?
C22A C23A C24A 174.4(3) . . ?
O2A C24A C23A 104.2(2) . . ?
O2A C24A C36A 110.6(2) . . ?
C23A C24A C36A 111.0(3) . . ?
O2A C24A C35A 108.9(2) . . ?
C23A C24A C35A 110.3(2) . . ?
C36A C24A C35A 111.6(2) . . ?
C27A C25A C26A 108.1(3) . . ?
C27A C25A C4A 112.1(3) . . ?
C26A C25A C4A 110.0(3) . . ?
C27A C25A C28A 108.1(3) . . ?
C26A C25A C28A 109.0(3) . . ?
C4A C25A C28A 109.4(3) . . ?
C32A C29A C31A 109.7(5) . . ?
C32A C29A C30A 107.7(4) . . ?
C31A C29A C30A 107.9(4) . . ?
C32A C29A C13A 110.6(3) . . ?
C31A C29A C13A 108.6(3) . . ?
C30A C29A C13A 112.3(3) . . ?
O5P P2 O6P 116.19(11) . . ?
O5P P2 O7P 108.72(11) . . ?
O6P P2 O7P 109.20(11) . . ?
O5P P2 O8P 106.84(11) . . ?
O6P P2 O8P 108.74(11) . . ?
O7P P2 O8P 106.74(11) . . ?
C18B N1B C1B 108.4(2) . . ?
C17B N2B C16B 108.7(2) . . ?
N1B C1B C2B 130.1(2) . . ?
N1B C1B C6B 108.7(2) . . ?
C2B C1B C6B 121.2(3) . . ?
C3B C2B C1B 116.9(2) . . ?
C3B C2B C19B 120.6(3) . . ?
C1B C2B C19B 122.5(3) . . ?
C2B C3B C4B 123.6(3) . . ?
C5B C4B C3B 117.5(3) . . ?
C5B C4B C25B 119.8(2) . . ?
C3B C4B C25B 122.7(3) . . ?
C4B C5B C6B 121.3(3) . . ?
C5B C6B C1B 119.6(3) . . ?
C5B C6B C7B 133.2(2) . . ?
C1B C6B C7B 107.2(2) . . ?
C18B C7B C8B 121.2(3) . . ?
C18B C7B C6B 105.7(2) . . ?
C8B C7B C6B 133.1(2) . . ?
C9B C8B C7B 119.6(3) . . ?
C8B C9B C10B 120.2(2) . . ?
C9B C10B C17B 120.6(3) . . ?
C9B C10B C11B 133.7(2) . . ?
C17B C10B C11B 105.8(2) . . ?
C12B C11B C16B 119.3(3) . . ?
C12B C11B C10B 134.1(3) . . ?
C16B C11B C10B 106.6(2) . . ?
C13B C12B C11B 121.0(3) . . ?
C12B C13B C14B 118.2(3) . . ?
C12B C13B C29B 120.5(2) . . ?
C14B C13B C29B 121.3(3) . . ?
C15B C14B C13B 122.8(3) . . ?
C14B C15B C16B 117.7(3) . . ?
C14B C15B C22B 123.1(3) . . ?
C16B C15B C22B 119.1(2) . . ?
N2B C16B C15B 129.8(2) . . ?
N2B C16B C11B 109.1(2) . . ?
C15B C16B C11B 121.1(2) . . ?
N2B C17B C18B 130.7(2) . . ?
N2B C17B C10B 109.8(2) . . ?
C18B C17B C10B 119.5(2) . . ?
N1B C18B C17B 131.1(3) . . ?
N1B C18B C7B 110.0(2) . . ?
C17B C18B C7B 118.9(2) . . ?
C20B C19B C2B 176.9(3) . . ?
C19B C20B C21B 174.5(3) . . ?
O1B C21B C20B 111.0(2) . . ?
O1B C21B C34B 110.7(3) . . ?
C20B C21B C34B 110.0(3) . . ?
O1B C21B C33B 104.1(3) . . ?
C20B C21B C33B 108.7(2) . . ?
C34B C21B C33B 112.1(3) . . ?
C23B C22B C15B 173.0(3) . . ?
C22B C23B C24B 171.9(3) . . ?
O2B C24B C23B 107.5(2) . . ?
O2B C24B C36B 110.0(2) . . ?
C23B C24B C36B 111.1(2) . . ?
O2B C24B C35B 105.7(2) . . ?
C23B C24B C35B 110.4(2) . . ?
C36B C24B C35B 112.0(3) . . ?
C28B C25B C26B 108.0(3) . . ?
C28B C25B C4B 112.3(2) . . ?
C26B C25B C4B 110.3(3) . . ?
C28B C25B C27B 108.8(3) . . ?
C26B C25B C27B 108.7(3) . . ?
C4B C25B C27B 108.6(2) . . ?
C32B C29B C30B 108.5(3) . . ?
C32B C29B C13B 113.2(2) . . ?
C30B C29B C13B 109.2(2) . . ?
C32B C29B C31B 108.7(3) . . ?
C30B C29B C31B 108.5(3) . . ?
C13B C29B C31B 108.5(2) . . ?
C13C N1C C1C 110.0(2) . . ?
C13C N1C C5C 107.8(2) . . ?
C1C N1C C5C 109.8(2) . . ?
C13C N1C C9C 109.9(3) . . ?
C1C N1C C9C 108.9(2) . . ?
C5C N1C C9C 110.4(2) . . ?
C2C C1C N1C 115.4(2) . . ?
C1C C2C C3C 110.6(2) . . ?
C4C C3C C2C 113.3(3) . . ?
C6C C5C N1C 115.4(2) . . ?
C5C C6C C7C 111.9(3) . . ?
C8C C7C C6C 114.4(4) . . ?
C10C C9C N1C 115.9(2) . . ?
C11C C10C C9C 113.5(3) . . ?
C10C C11C C12C 115.4(3) . . ?
N1C C13C C14C 114.9(2) . . ?
C15C C14C C13C 112.0(3) . . ?
C14C C15C C16C 115.5(4) . . ?
C5D N1D C9D 107.2(2) . . ?
C5D N1D C13D 110.6(3) . . ?
C9D N1D C13D 110.5(3) . . ?
C5D N1D C1D 110.0(3) . . ?
C9D N1D C1D 110.8(3) . . ?
C13D N1D C1D 107.8(2) . . ?
C2D C1D N1D 115.8(2) . . ?
C3D C2D C1D 110.0(3) . . ?
C2D C3D C4D 112.4(3) . . ?
N1D C5D C6D 115.7(3) . . ?
C5D C6D C71D 110.7(3) . . ?
C81D C71D C6D 119.6(4) . . ?
N1D C9D C10D 115.3(3) . . ?
C11D C10D C9D 112.0(4) . . ?
C12D C11D C10D 119.0(9) . . ?
N1D C13D C14D 114.5(3) . . ?
C15D C14D C13D 116.6(4) . . ?
C14D C15D C16D 117.4(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 O2P 1.4880(19) . ?
P1 O1P 1.5146(19) . ?
P1 O4P 1.5723(19) . ?
P1 O3P 1.578(2) . ?
O1A C21A 1.452(4) . ?
O2A C24A 1.439(3) . ?
N1A C1A 1.373(3) . ?
N1A C18A 1.381(3) . ?
N2A C17A 1.374(3) . ?
N2A C16A 1.376(3) . ?
C1A C2A 1.398(4) . ?
C1A C6A 1.415(4) . ?
C2A C3A 1.388(4) . ?
C2A C19A 1.441(4) . ?
C3A C4A 1.404(4) . ?
C4A C5A 1.393(4) . ?
C4A C25A 1.533(4) . ?
C5A C6A 1.392(4) . ?
C6A C7A 1.435(4) . ?
C7A C18A 1.416(4) . ?
C7A C8A 1.417(4) . ?
C8A C9A 1.369(4) . ?
C9A C10A 1.412(4) . ?
C10A C17A 1.417(4) . ?
C10A C11A 1.438(4) . ?
C11A C16A 1.403(4) . ?
C11A C12A 1.407(4) . ?
C12A C13A 1.372(4) . ?
C13A C14A 1.412(4) . ?
C13A C29A 1.538(4) . ?
C14A C15A 1.397(4) . ?
C15A C16A 1.394(4) . ?
C15A C22A 1.453(4) . ?
C17A C18A 1.396(4) . ?
C19A C20A 1.200(4) . ?
C20A C21A 1.471(4) . ?
C21A C34A 1.519(4) . ?
C21A C33A 1.527(4) . ?
C22A C23A 1.191(4) . ?
C23A C24A 1.474(4) . ?
C24A C36A 1.523(4) . ?
C24A C35A 1.525(4) . ?
C25A C27A 1.526(4) . ?
C25A C26A 1.527(4) . ?
C25A C28A 1.534(5) . ?
C29A C32A 1.478(6) . ?
C29A C31A 1.479(5) . ?
C29A C30A 1.506(5) . ?
P2 O5P 1.4874(19) . ?
P2 O6P 1.5158(18) . ?
P2 O7P 1.5741(19) . ?
P2 O8P 1.583(2) . ?
O1B C21B 1.435(4) . ?
O2B C24B 1.444(4) . ?
N1B C18B 1.374(3) . ?
N1B C1B 1.384(4) . ?
N2B C17B 1.372(4) . ?
N2B C16B 1.378(3) . ?
C1B C2B 1.401(4) . ?
C1B C6B 1.408(4) . ?
C2B C3B 1.397(4) . ?
C2B C19B 1.429(4) . ?
C3B C4B 1.410(4) . ?
C4B C5B 1.389(4) . ?
C4B C25B 1.535(4) . ?
C5B C6B 1.395(4) . ?
C6B C7B 1.439(4) . ?
C7B C18B 1.408(4) . ?
C7B C8B 1.419(4) . ?
C8B C9B 1.365(4) . ?
C9B C10B 1.412(4) . ?
C10B C17B 1.416(4) . ?
C10B C11B 1.446(4) . ?
C11B C12B 1.395(4) . ?
C11B C16B 1.417(4) . ?
C12B C13B 1.386(4) . ?
C13B C14B 1.413(4) . ?
C13B C29B 1.541(4) . ?
C14B C15B 1.389(4) . ?
C15B C16B 1.396(4) . ?
C15B C22B 1.440(4) . ?
C17B C18B 1.400(4) . ?
C19B C20B 1.205(4) . ?
C20B C21B 1.478(4) . ?
C21B C34B 1.526(5) . ?
C21B C33B 1.536(4) . ?
C22B C23B 1.201(4) . ?
C23B C24B 1.487(4) . ?
C24B C36B 1.520(4) . ?
C24B C35B 1.527(4) . ?
C25B C28B 1.532(4) . ?
C25B C26B 1.533(4) . ?
C25B C27B 1.542(4) . ?
C29B C32B 1.524(4) . ?
C29B C30B 1.535(4) . ?
C29B C31B 1.548(4) . ?
N1C C13C 1.512(4) . ?
N1C C1C 1.522(4) . ?
N1C C5C 1.529(4) . ?
N1C C9C 1.535(4) . ?
C1C C2C 1.513(4) . ?
C2C C3C 1.526(4) . ?
C3C C4C 1.490(5) . ?
C5C C6C 1.515(4) . ?
C6C C7C 1.527(5) . ?
C7C C8C 1.489(6) . ?
C9C C10C 1.507(5) . ?
C10C C11C 1.490(5) . ?
C11C C12C 1.519(5) . ?
C13C C14C 1.518(4) . ?
C14C C15C 1.493(5) . ?
C15C C16C 1.501(6) . ?
N1D C5D 1.511(4) . ?
N1D C9D 1.514(4) . ?
N1D C13D 1.515(4) . ?
N1D C1D 1.529(4) . ?
C1D C2D 1.517(5) . ?
C2D C3D 1.515(4) . ?
C3D C4D 1.517(5) . ?
C5D C6D 1.514(5) . ?
C6D C71D 1.542(6) . ?
C71D C81D 1.470(8) . ?
C9D C10D 1.517(5) . ?
C10D C11D 1.427(7) . ?
C11D C12D 1.208(10) . ?
C13D C14D 1.557(5) . ?
C14D C15D 1.413(7) . ?
C15D C16D 1.472(6) . ?
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
O1A H1OA O1P 0.857(18) 1.81(2) 2.627(3) 158(4) .
O2A H2OA O2B 0.833(18) 1.89(2) 2.683(3) 160(3) .
N1A H1A O2P 0.87(3) 1.96(3) 2.758(3) 152(3) .
N2A H2A O2P 0.81(3) 2.09(3) 2.845(3) 155(3) .
O3P H3OP O2A 0.858(18) 1.83(2) 2.656(3) 162(3) .
O4P H4OP O6P 0.817(18) 1.806(19) 2.616(3) 172(3) .
O1B H1OB O1A 0.865(19) 2.04(2) 2.895(3) 170(4) .
O2B H2OB O6P 0.850(18) 1.85(2) 2.669(3) 161(4) .
N1B H1B O5P 0.81(3) 2.25(3) 2.967(3) 148(3) .
N2B H2B O5P 0.84(3) 1.89(3) 2.690(3) 158(3) .
O7P H7OP O1P 0.821(18) 2.12(3) 2.640(3) 122(3) .
O8P H8OP O1A 0.859(18) 1.86(2) 2.688(3) 160(3) .
