#------------------------------------------------------------------------------
#$Date: 2023-09-22 04:54:03 +0300 (Fri, 22 Sep 2023) $
#$Revision: 286466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312307
loop_
_publ_author_name
'Som, Shubham'
'Hasija, Avantika'
'Chopra, Deepak'
_publ_section_title
;
 From liquid to crystal via mechanochemical grinding: unique host-guest
 (HOF) cocrystal.
;
_journal_coeditor_code           EF3047
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623007519
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '2C18 H14 Cl O4 P, 5C9 H6 O6'
_chemical_formula_moiety         '2(C18 H14 Cl O4 P), 5(C9 H6 O6)'
_chemical_formula_sum            'C81 H58 Cl2 O38 P2'
_chemical_formula_weight         1772.11
_chemical_name_common
;
Trimesic acid--4-chlorophenyl diphenyl phosphate (5/2)
;
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid--4-chlorophenyl diphenyl phosphate (5/2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.189(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.778(8)
_cell_length_b                   16.511(5)
_cell_length_c                   34.938(12)
_cell_measurement_reflns_used    4009
_cell_measurement_temperature    105.00
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.45
_cell_volume                     15771(9)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX2 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009),
Mercury (Macrae et al., 2020),
PARST (Nardelli, 1995) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2708
_diffrn_reflns_av_unetI/netI     0.2027
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            178424
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.124
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.6450
_exptl_absorpt_correction_T_min  0.5414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             7296
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.570
_refine_ls_extinction_coef       0.0043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         23012
_refine_ls_number_restraints     701
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²+54.0091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.3171
_reflns_number_gt                10362
_reflns_number_total             23012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ef3047sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        15772(8)
_cod_database_code               2312307
_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.
;
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl2 0.40269(5) 0.32405(9) 0.31676(5) 0.0561(4) Uani d 1 . .
P P2 0.58671(5) 0.19123(9) 0.48488(5) 0.0559(5) Uani d 1 . .
P P1 0.38487(6) 0.11788(10) 0.23513(5) 0.0585(5) Uani d 1 . .
Cl Cl1 0.53555(8) -0.16615(12) 0.19231(7) 0.0618(8) Uani d 0.709(4) A 1
O O12 0.76788(11) 0.66636(18) 0.44946(10) 0.0345(7) Uani d 1 . .
O O20 0.69132(10) 0.26961(17) 0.55564(10) 0.0313(7) Uani d 1 . .
O O11 0.70181(11) 0.73125(18) 0.45526(10) 0.0340(7) Uani d 1 . .
O O16 0.53291(10) 0.54309(17) 0.54282(10) 0.0320(7) Uani d 1 . .
O O14 0.70381(11) 0.29910(18) 0.45142(11) 0.0361(8) Uani d 1 . .
O O26 0.69920(12) 0.17874(18) 0.65279(11) 0.0377(8) Uani d 1 . .
O O15 0.53875(11) 0.40828(17) 0.54993(10) 0.0322(7) Uani d 1 . .
O O31 0.68792(11) 0.82081(17) 0.35547(11) 0.0367(8) Uani d 1 . .
O O29 0.53684(11) 0.53944(18) 0.35171(10) 0.0345(7) Uani d 1 . .
O O13 0.76793(11) 0.37141(19) 0.44596(11) 0.0366(8) Uani d 1 . .
O O25 0.76445(11) 0.24254(18) 0.64451(10) 0.0354(8) Uani d 1 . .
O O10 0.55203(11) 0.58253(18) 0.44864(10) 0.0348(8) Uani d 1 . .
O O19 0.75336(11) 0.34134(19) 0.54644(11) 0.0360(8) Uani d 1 . .
O O9 0.55326(11) 0.44649(18) 0.44644(11) 0.0359(8) Uani d 1 . .
O O27 0.75079(11) 0.45581(18) 0.34557(10) 0.0348(7) Uani d 1 . .
O O22 0.55335(11) 0.47035(18) 0.64370(11) 0.0370(8) Uani d 1 . .
O O28 0.68634(11) 0.39011(18) 0.35417(11) 0.0349(8) Uani d 1 . .
O O32 0.75188(11) 0.75222(19) 0.34831(11) 0.0367(8) Uani d 1 . .
O O24 0.77050(11) 0.5393(2) 0.64763(11) 0.0376(8) Uani d 1 . .
O O18 0.74825(11) 0.63807(18) 0.54818(11) 0.0369(8) Uani d 1 . .
O O17 0.68005(12) 0.70036(19) 0.55090(12) 0.0402(9) Uani d 1 . .
O O21 0.55292(11) 0.33570(19) 0.65189(11) 0.0380(8) Uani d 1 . .
O O30 0.53887(12) 0.67443(19) 0.35012(12) 0.0412(9) Uani d 1 . .
O O23 0.70547(11) 0.61022(18) 0.65183(11) 0.0383(8) Uani d 1 . .
O O5 0.53769(12) 0.1534(2) 0.45551(11) 0.0437(9) Uani d 1 . .
O O7 0.59935(14) 0.2693(2) 0.47726(13) 0.0572(11) Uani d 1 . .
O O3 0.43409(13) 0.1243(2) 0.26419(12) 0.0525(10) Uani d 1 . .
O O4 0.36149(14) 0.1967(2) 0.21224(13) 0.0576(11) Uani d 1 B 1
C C55 0.62571(14) 0.3980(2) 0.64804(13) 0.0233(8) Uani d 1 . .
C C46 0.60893(14) 0.4806(2) 0.54739(13) 0.0237(8) Uani d 1 . .
C C41 0.69883(15) 0.5886(2) 0.45134(13) 0.0250(9) Uani d 1 . .
C C56 0.65087(15) 0.4703(2) 0.64878(13) 0.0263(9) Uani d 1 . .
H H56 0.635105 0.520845 0.648657 0.032 Uiso calc 1 . .
C C37 0.62558(14) 0.5159(2) 0.44862(13) 0.0248(9) Uani d 1 . .
C C45 0.72585(15) 0.6658(2) 0.45207(13) 0.0266(9) Uani d 1 . .
C C69 0.70726(14) 0.6049(2) 0.35070(13) 0.0246(9) Uani d 1 . .
H H69 0.740219 0.604856 0.350563 0.029 Uiso calc 1 . .
C C61 0.57367(14) 0.3985(2) 0.64758(13) 0.0253(9) Uani d 1 . .
C C71 0.55817(15) 0.6036(3) 0.35108(13) 0.0268(9) Uani d 1 . .
C C67 0.63461(14) 0.6781(2) 0.35198(13) 0.0259(9) Uani d 1 . .
H H67 0.618467 0.727877 0.353011 0.031 Uiso calc 1 . .
C C47 0.63177(14) 0.5555(2) 0.54809(13) 0.0259(9) Uani d 1 . .
H H47 0.614119 0.604363 0.547572 0.031 Uiso calc 1 . .
C C72 0.70854(14) 0.7560(2) 0.35193(13) 0.0268(9) Uani d 1 . .
C C49 0.70662(15) 0.4861(2) 0.54992(13) 0.0263(9) Uani d 1 . .
H H49 0.739923 0.487695 0.550751 0.032 Uiso calc 1 . .
C C65 0.63435(14) 0.5310(2) 0.35035(13) 0.0239(8) Uani d 1 . .
H H65 0.617792 0.481113 0.350033 0.029 Uiso calc 1 . .
C C52 0.55680(15) 0.4800(2) 0.54636(14) 0.0273(9) Uani d 1 . .
C C42 0.64973(14) 0.5890(2) 0.45011(13) 0.0255(9) Uani d 1 . .
H H42 0.633191 0.638762 0.450308 0.031 Uiso calc 1 . .
C C66 0.61055(15) 0.6050(2) 0.35101(13) 0.0254(9) Uani d 1 . .
C C44 0.72384(14) 0.3643(3) 0.44909(14) 0.0278(9) Uani d 1 . .
C C64 0.68289(14) 0.5321(2) 0.35018(13) 0.0257(9) Uani d 1 . .
C C40 0.72304(14) 0.5157(2) 0.45052(13) 0.0257(9) Uani d 1 . .
H H40 0.756088 0.515782 0.450626 0.031 Uiso calc 1 . .
C C53 0.70619(15) 0.6365(3) 0.54962(14) 0.0279(9) Uani d 1 . .
C C48 0.68097(15) 0.5579(2) 0.54955(13) 0.0257(9) Uani d 1 . .
C C59 0.69773(14) 0.3214(2) 0.64879(13) 0.0260(9) Uani d 1 . .
C C76 0.64195(15) 0.4773(2) 0.74998(13) 0.0268(9) Uani d 1 . .
H H76 0.625792 0.527335 0.750270 0.032 Uiso calc 1 . .
C C73 0.68962(15) 0.3303(3) 0.74903(14) 0.0277(9) Uani d 1 . .
C C74 0.64111(15) 0.3311(3) 0.74978(13) 0.0275(9) Uani d 1 . .
H H74 0.624556 0.281579 0.750365 0.033 Uiso calc 1 . .
C C62 0.72656(14) 0.5453(2) 0.65011(13) 0.0259(9) Uani d 1 . .
C C57 0.70016(14) 0.4671(2) 0.64973(13) 0.0259(9) Uani d 1 . .
C C38 0.64970(14) 0.4423(2) 0.44895(13) 0.0248(9) Uani d 1 . .
H H38A 0.633131 0.392423 0.448778 0.030 Uiso calc 1 . .
C C43 0.57335(15) 0.5180(2) 0.44769(13) 0.0274(9) Uani d 1 . .
C C51 0.63423(14) 0.4091(2) 0.54756(13) 0.0261(9) Uani d 1 . .
H H51 0.618291 0.358383 0.546655 0.031 Uiso calc 1 . .
C C68 0.68356(15) 0.6775(2) 0.35140(13) 0.0261(9) Uani d 1 . .
C C80 0.56523(15) 0.4053(2) 0.74978(14) 0.0270(9) Uani d 1 . .
C C63 0.72290(15) 0.2432(3) 0.64842(14) 0.0282(9) Uani d 1 . .
C C79 0.71490(15) 0.2522(3) 0.74918(14) 0.0291(9) Uani d 1 . .
C C50 0.68321(15) 0.4119(2) 0.54907(13) 0.0262(9) Uani d 1 . .
C C78 0.71414(15) 0.4040(2) 0.74921(14) 0.0281(9) Uani d 1 . .
H H78 0.747025 0.403870 0.748872 0.034 Uiso calc 1 . .
C C54 0.70990(15) 0.3348(2) 0.55035(14) 0.0275(9) Uani d 1 . .
C C60 0.64872(15) 0.3238(3) 0.64792(14) 0.0279(9) Uani d 1 . .
H H60 0.631181 0.274783 0.647238 0.034 Uiso calc 1 . .
C C70 0.70907(15) 0.4548(2) 0.34956(14) 0.0272(9) Uani d 1 . .
C C58 0.72309(15) 0.3935(2) 0.64994(13) 0.0269(9) Uani d 1 . .
H H58 0.756434 0.392220 0.650889 0.032 Uiso calc 1 . .
C C77 0.69058(15) 0.4766(2) 0.74987(13) 0.0271(9) Uani d 1 . .
C C81 0.71721(15) 0.5543(3) 0.75039(14) 0.0307(10) Uani d 1 . .
C C75 0.61729(14) 0.4046(3) 0.74966(13) 0.0267(9) Uani d 1 . .
C C39 0.69838(14) 0.4429(2) 0.44955(13) 0.0261(9) Uani d 1 . .
C C19 0.50615(17) 0.1970(3) 0.42303(16) 0.0405(12) Uani d 1 . .
C C20 0.49681(18) 0.1635(3) 0.38499(17) 0.0412(12) Uani d 1 . .
H H20 0.512230 0.114365 0.381544 0.049 Uiso calc 1 . .
O O2 0.3406(2) 0.0979(4) 0.2534(3) 0.062(2) Uani d 0.709(4) A 1
C C21 0.46485(18) 0.2021(3) 0.35207(17) 0.0436(12) Uani d 1 . .
H H21 0.457726 0.179619 0.325836 0.052 Uiso calc 1 . .
C C22 0.44338(18) 0.2744(3) 0.35806(17) 0.0421(12) Uani d 1 . .
C C13 0.3883(2) 0.2406(3) 0.19081(19) 0.0478(13) Uani d 1 B 1
C C24 0.48401(19) 0.2671(3) 0.42903(18) 0.0460(13) Uani d 1 . .
H H24 0.490369 0.288417 0.455419 0.055 Uiso calc 1 . .
C C23 0.45227(19) 0.3065(3) 0.39629(17) 0.0472(13) Uani d 1 . .
H H23 0.436705 0.355299 0.400007 0.057 Uiso calc 1 . .
C C18 0.3767(2) 0.2302(3) 0.15058(19) 0.0499(14) Uani d 1 B 1
H H18 0.352377 0.192153 0.137028 0.060 Uiso calc 1 B 1
C C16 0.4370(2) 0.3302(4) 0.1498(2) 0.0561(15) Uani d 1 B 1
H H16 0.454005 0.360905 0.135485 0.067 Uiso calc 1 B 1
C C1 0.4185(6) 0.0011(8) 0.2000(7) 0.0569(10) Uani d 0.709(4) A 1
C C15 0.4483(2) 0.3395(4) 0.1910(2) 0.0600(16) Uani d 1 B 1
H H15 0.472767 0.377149 0.204836 0.072 Uiso calc 1 B 1
C C14 0.4243(2) 0.2947(4) 0.2121(2) 0.0594(16) Uani d 1 B 1
H H14 0.431953 0.300372 0.240491 0.071 Uiso calc 1 B 1
C C17 0.4009(2) 0.2760(4) 0.1293(2) 0.0551(15) Uani d 1 B 1
H H17 0.392718 0.270362 0.100900 0.066 Uiso calc 1 B 1
O O8 0.6190(2) 0.1203(3) 0.50199(18) 0.0370(15) Uani d 0.557(4) C 1
C C32 0.6384(4) -0.0137(5) 0.4873(3) 0.0503(10) Uani d 0.557(4) C 1
H H32 0.637981 -0.028268 0.513488 0.060 Uiso calc 0.557(4) C 1
C C7 0.3516(4) 0.0767(6) 0.2946(4) 0.0566(14) Uani d 0.709(4) A 1
O O6 0.5708(2) 0.2150(3) 0.52757(18) 0.0403(15) Uani d 0.557(4) C 1
C C2 0.4110(5) -0.0807(8) 0.2015(5) 0.0572(11) Uani d 0.709(4) A 1
H H2 0.381345 -0.101211 0.204156 0.069 Uiso calc 0.709(4) A 1
C C8 0.3700(5) -0.0003(7) 0.3072(3) 0.0578(14) Uani d 0.709(4) A 1
H H8 0.377329 -0.037627 0.289185 0.069 Uiso calc 0.709(4) A 1
C C6 0.4603(5) 0.0343(6) 0.1959(5) 0.0569(11) Uani d 0.709(4) A 1
H H6 0.464240 0.091367 0.195594 0.068 Uiso calc 0.709(4) A 1
C C5 0.4952(4) -0.0154(5) 0.1923(4) 0.0566(11) Uani d 0.709(4) A 1
H H5 0.523497 0.007074 0.187897 0.068 Uiso calc 0.709(4) A 1
C C3 0.4491(4) -0.1346(7) 0.1991(3) 0.0573(11) Uani d 0.709(4) A 1
H H3 0.445648 -0.191673 0.200220 0.069 Uiso calc 0.709(4) A 1
C C33 0.6480(4) -0.0722(6) 0.4615(3) 0.0506(10) Uani d 0.557(4) C 1
H H33 0.653400 -0.127248 0.469633 0.061 Uiso calc 0.557(4) C 1
C C4 0.4915(4) -0.0992(5) 0.1949(3) 0.0567(11) Uani d 0.709(4) A 1
C C12 0.3396(3) 0.1319(6) 0.3202(3) 0.0577(13) Uani d 0.709(4) A 1
H H12 0.326175 0.183285 0.310467 0.069 Uiso calc 0.709(4) A 1
C C31 0.6300(4) 0.0630(5) 0.4744(3) 0.0495(11) Uani d 0.557(4) C 1
C C9 0.3770(3) -0.0198(6) 0.3470(3) 0.0596(14) Uani d 0.709(4) A 1
H H9 0.389118 -0.071799 0.356785 0.072 Uiso calc 0.709(4) A 1
C C25 0.5432(3) 0.1667(4) 0.5445(3) 0.0653(11) Uani d 0.557(4) C 1
C C26 0.5400(3) 0.0830(4) 0.5404(3) 0.0655(12) Uani d 0.557(4) C 1
H H26 0.557014 0.055758 0.524890 0.079 Uiso calc 0.557(4) C 1
C C27 0.5118(4) 0.0391(3) 0.5590(3) 0.0661(12) Uani d 0.557(4) C 1
H H27 0.509647 -0.018115 0.556218 0.079 Uiso calc 0.557(4) C 1
C C28 0.4869(3) 0.0790(4) 0.5817(3) 0.0667(12) Uani d 0.557(4) C 1
H H28 0.467692 0.048967 0.594449 0.080 Uiso calc 0.557(4) C 1
C C29 0.4901(3) 0.1627(4) 0.5858(3) 0.0674(12) Uani d 0.557(4) C 1
H H29 0.473105 0.189921 0.601352 0.081 Uiso calc 0.557(4) C 1
C C30 0.5183(3) 0.2066(3) 0.5672(3) 0.0669(12) Uani d 0.557(4) C 1
H H30 0.520473 0.263795 0.570024 0.080 Uiso calc 0.557(4) C 1
C C11 0.3473(3) 0.1112(6) 0.3593(3) 0.0596(13) Uani d 0.709(4) A 1
H H11 0.339465 0.148291 0.377175 0.072 Uiso calc 0.709(4) A 1
C C35 0.6417(4) 0.0322(5) 0.4118(3) 0.0501(10) Uani d 0.557(4) C 1
H H35 0.643050 0.048471 0.386093 0.060 Uiso calc 0.557(4) C 1
C C10 0.3663(3) 0.0367(6) 0.3731(3) 0.0612(13) Uani d 0.709(4) A 1
H H10 0.372425 0.023109 0.400654 0.073 Uiso calc 0.709(4) A 1
C C36 0.6318(4) 0.0894(6) 0.4374(3) 0.0502(11) Uani d 0.557(4) C 1
H H36 0.626472 0.144645 0.429743 0.060 Uiso calc 0.557(4) C 1
C C34 0.6495(4) -0.0476(6) 0.4232(3) 0.0505(10) Uani d 0.557(4) C 1
H H34 0.655855 -0.086149 0.405304 0.061 Uiso calc 0.557(4) C 1
C C31A 0.6306(4) 0.0649(3) 0.4547(3) 0.0501(10) Uani d 0.443(4) C 2
C C36A 0.6194(3) 0.0427(4) 0.4144(2) 0.0503(11) Uani d 0.443(4) C 2
H H36A 0.610101 0.082751 0.393934 0.060 Uiso calc 0.443(4) C 2
C C35A 0.6219(3) -0.0382(5) 0.40417(19) 0.0503(10) Uani d 0.443(4) C 2
H H35A 0.614298 -0.053375 0.376675 0.060 Uiso calc 0.443(4) C 2
C C34A 0.6356(3) -0.0968(3) 0.4342(2) 0.0508(11) Uani d 0.443(4) C 2
H H34A 0.637290 -0.152083 0.427151 0.061 Uiso calc 0.443(4) C 2
C C33A 0.6467(4) -0.0746(4) 0.4744(2) 0.0505(11) Uani d 0.443(4) C 2
H H33A 0.656084 -0.114665 0.494885 0.061 Uiso calc 0.443(4) C 2
C C32A 0.6443(4) 0.0063(5) 0.48465(19) 0.0501(10) Uani d 0.443(4) C 2
H H32A 0.651886 0.021461 0.512145 0.060 Uiso calc 0.443(4) C 2
O O8A 0.6301(3) 0.1464(4) 0.4652(2) 0.043(2) Uani d 0.443(4) C 2
O O6A 0.5979(3) 0.1341(4) 0.5215(2) 0.042(2) Uani d 0.443(4) C 2
C C25A 0.5622(4) 0.1285(5) 0.5412(3) 0.0654(12) Uani d 0.443(4) C 2
C C26A 0.5367(4) 0.0572(4) 0.5415(4) 0.0657(12) Uani d 0.443(4) C 2
H H26A 0.542345 0.011005 0.527337 0.079 Uiso calc 0.443(4) C 2
C C27A 0.5030(4) 0.0533(4) 0.5626(4) 0.0661(12) Uani d 0.443(4) C 2
H H27A 0.485611 0.004562 0.562803 0.079 Uiso calc 0.443(4) C 2
C C28A 0.4948(4) 0.1209(5) 0.5833(3) 0.0670(12) Uani d 0.443(4) C 2
H H28A 0.471775 0.118280 0.597720 0.080 Uiso calc 0.443(4) C 2
C C29A 0.5203(4) 0.1923(4) 0.5830(3) 0.0669(12) Uani d 0.443(4) C 2
H H29A 0.514672 0.238441 0.597171 0.080 Uiso calc 0.443(4) C 2
C C30A 0.5540(4) 0.1961(4) 0.5619(3) 0.0664(12) Uani d 0.443(4) C 2
H H30A 0.571407 0.244885 0.561705 0.080 Uiso calc 0.443(4) C 2
O O1 0.3794(6) 0.0554(10) 0.2008(4) 0.072(3) Uani d 0.709(4) A 1
Cl Cl1A 0.3544(3) 0.0748(5) 0.41606(19) 0.085(2) Uani d 0.291(4) A 2
C C1A 0.3509(13) 0.0646(13) 0.2902(7) 0.075(3) Uani d 0.291(4) A 2
C C2A 0.3688(17) -0.0012(16) 0.3134(7) 0.075(3) Uani d 0.291(4) A 2
H H2A 0.381317 -0.046503 0.303045 0.090 Uiso calc 0.291(4) A 2
C C6A 0.3457(11) 0.1400(12) 0.3048(6) 0.075(3) Uani d 0.291(4) A 2
H H6A 0.342071 0.187310 0.288617 0.090 Uiso calc 0.291(4) A 2
C C5A 0.3461(11) 0.1431(12) 0.3432(6) 0.075(3) Uani d 0.291(4) A 2
H H5A 0.339250 0.193163 0.353646 0.090 Uiso calc 0.291(4) A 2
C C3A 0.3681(11) 0.0005(13) 0.3548(6) 0.075(3) Uani d 0.291(4) A 2
H H3A 0.375194 -0.045854 0.371736 0.090 Uiso calc 0.291(4) A 2
C C4A 0.3561(12) 0.0762(14) 0.3681(6) 0.076(3) Uani d 0.291(4) A 2
O O1A 0.3510(6) 0.0650(11) 0.2481(5) 0.064(2) Uani d 0.291(4) A 2
O O37 0.75638(11) 0.25277(19) 0.74395(11) 0.0382(8) Uani d 1 . .
O O33 0.69519(11) 0.61837(18) 0.75701(11) 0.0364(8) Uani d 1 . .
O O34 0.75807(11) 0.55428(19) 0.74493(10) 0.0366(8) Uani d 1 . .
O O38 0.69252(12) 0.18781(19) 0.75431(11) 0.0387(8) Uani d 1 . .
O O35 0.54448(11) 0.47324(19) 0.74781(12) 0.0416(9) Uani d 1 . .
H H35B 0.517743 0.467371 0.752451 0.062 Uiso calc 0.5 . .
O O36 0.54563(11) 0.33816(19) 0.75204(12) 0.0407(8) Uani d 1 . .
H H36B 0.518735 0.345819 0.756170 0.061 Uiso calc 0.5 . .
O O2A 0.3822(14) 0.061(2) 0.1956(10) 0.072(3) Uani d 0.291(4) A 2
C C7A 0.4186(14) 0.0021(16) 0.1985(15) 0.0570(11) Uani d 0.291(4) A 2
C C12A 0.4081(10) -0.0772(18) 0.2074(11) 0.0571(11) Uani d 0.291(4) A 2
H H12A 0.378954 -0.088992 0.213656 0.069 Uiso calc 0.291(4) A 2
C C11A 0.4400(8) -0.1366(14) 0.2069(9) 0.0571(11) Uani d 0.291(4) A 2
H H11A 0.432829 -0.190933 0.212069 0.068 Uiso calc 0.291(4) A 2
C C8A 0.4627(12) 0.0231(13) 0.1926(13) 0.0569(11) Uani d 0.291(4) A 2
H H8A 0.469521 0.077397 0.187112 0.068 Uiso calc 0.291(4) A 2
C C9A 0.4962(8) -0.0379(12) 0.1949(9) 0.0569(11) Uani d 0.291(4) A 2
H H9A 0.527967 -0.025523 0.193785 0.068 Uiso calc 0.291(4) A 2
C C10A 0.4827(8) -0.1193(11) 0.1988(8) 0.0569(11) Uani d 0.291(4) A 2
H H10A 0.503419 -0.162190 0.195954 0.068 Uiso calc 0.291(4) A 2
H H33B 0.716(2) 0.663(3) 0.757(2) 0.10(2) Uiso d 1 . .
H H38 0.711(3) 0.143(3) 0.750(3) 0.12(3) Uiso d 1 . .
H H22 0.522(2) 0.473(4) 0.6475(18) 0.062(18) Uiso d 1 . .
H H24A 0.788(3) 0.593(4) 0.649(2) 0.09(2) Uiso d 1 . .
H H26B 0.719(3) 0.140(4) 0.656(3) 0.13(4) Uiso d 1 . .
H H15A 0.508(2) 0.415(3) 0.5500(16) 0.051(16) Uiso d 1 . .
H H17A 0.696(2) 0.741(4) 0.549(2) 0.07(2) Uiso d 1 . .
H H19 0.767(3) 0.287(4) 0.550(2) 0.08(2) Uiso d 1 . .
H H11B 0.720(2) 0.780(4) 0.4544(18) 0.065(18) Uiso d 1 . .
H H9B 0.5267(19) 0.450(3) 0.4514(14) 0.032(13) Uiso d 1 . .
H H30B 0.510(3) 0.669(4) 0.348(2) 0.08(2) Uiso d 1 . .
H H32B 0.764(4) 0.807(3) 0.349(3) 0.19(5) Uiso d 1 . .
H H28B 0.696(3) 0.336(2) 0.350(3) 0.12(3) Uiso d 1 . .
H H13 0.777(3) 0.317(2) 0.443(3) 0.12(3) Uiso d 1 . .
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 P2 O6 . . 103.0(3) ?
O5 P2 O8A . . 100.2(3) ?
O7 P2 O5 . . 118.3(2) ?
O7 P2 O8 . . 129.5(3) ?
O7 P2 O6 . . 96.3(3) ?
O7 P2 O8A . . 93.2(3) ?
O7 P2 O6A . . 136.8(4) ?
O8 P2 O5 . . 105.4(3) ?
O8 P2 O6 . . 97.5(3) ?
O6A P2 O5 . . 102.1(3) ?
O6A P2 O8A . . 94.3(4) ?
O3 P1 O4 . . 117.5(2) ?
O3 P1 O2 . . 116.6(3) ?
O3 P1 O1 . . 115.2(5) ?
O3 P1 O1A . . 114.5(7) ?
O3 P1 O2A . . 113.7(12) ?
O4 P1 O2 . . 96.0(3) ?
O1 P1 O4 . . 103.5(6) ?
O1 P1 O2 . . 105.4(8) ?
O1A P1 O2A . . 93.4(19) ?
C45 O11 H11B . . 112(4) ?
C63 O26 H26B . . 107(7) ?
C52 O15 H15A . . 108(4) ?
C44 O13 H13 . . 104(5) ?
C54 O19 H19 . . 105(4) ?
C43 O9 H9B . . 111(3) ?
C61 O22 H22 . . 116(4) ?
C70 O28 H28B . . 125(5) ?
C72 O32 H32B . . 107(7) ?
C62 O24 H24A . . 114(4) ?
C53 O17 H17A . . 109(5) ?
C71 O30 H30B . . 109(5) ?
C19 O5 P2 . . 122.5(3) ?
C13 O4 P1 . . 118.2(3) ?
C56 C55 C61 . . 120.7(4) ?
C56 C55 C60 . . 120.6(4) ?
C60 C55 C61 . . 118.7(3) ?
C47 C46 C52 . . 118.1(3) ?
C51 C46 C47 . . 120.7(4) ?
C51 C46 C52 . . 121.3(3) ?
C42 C41 C45 . . 120.9(4) ?
C40 C41 C45 . . 118.5(4) ?
C40 C41 C42 . . 120.6(4) ?
C55 C56 H56 . . 120.6 ?
C55 C56 C57 . . 118.8(4) ?
C57 C56 H56 . . 120.6 ?
C42 C37 C38 . . 121.0(4) ?
C42 C37 C43 . . 118.0(4) ?
C38 C37 C43 . . 121.0(4) ?
O12 C45 O11 . . 123.7(4) ?
O12 C45 C41 . . 121.4(4) ?
O11 C45 C41 . . 114.9(3) ?
C64 C69 H69 . . 120.0 ?
C68 C69 H69 . . 120.0 ?
C68 C69 C64 . . 120.0(4) ?
O22 C61 C55 . . 114.8(3) ?
O21 C61 O22 . . 123.9(4) ?
O21 C61 C55 . . 121.2(4) ?
O29 C71 O30 . . 124.7(4) ?
O29 C71 C66 . . 121.2(4) ?
O30 C71 C66 . . 114.1(4) ?
C66 C67 H67 . . 120.5 ?
C66 C67 C68 . . 119.0(4) ?
C68 C67 H67 . . 120.5 ?
C46 C47 H47 . . 120.3 ?
C46 C47 C48 . . 119.3(4) ?
C48 C47 H47 . . 120.3 ?
O31 C72 O32 . . 123.6(4) ?
O31 C72 C68 . . 120.5(4) ?
O32 C72 C68 . . 115.8(4) ?
C48 C49 H49 . . 120.1 ?
C50 C49 H49 . . 120.1 ?
C50 C49 C48 . . 119.8(4) ?
C66 C65 H65 . . 120.6 ?
C64 C65 H65 . . 120.6 ?
C64 C65 C66 . . 118.8(4) ?
O16 C52 O15 . . 123.1(4) ?
O16 C52 C46 . . 121.6(4) ?
O15 C52 C46 . . 115.3(4) ?
C41 C42 H42 . . 120.5 ?
C37 C42 C41 . . 119.1(4) ?
C37 C42 H42 . . 120.5 ?
C67 C66 C71 . . 120.3(4) ?
C67 C66 C65 . . 121.0(4) ?
C65 C66 C71 . . 118.7(4) ?
O14 C44 O13 . . 124.5(4) ?
O14 C44 C39 . . 121.1(4) ?
O13 C44 C39 . . 114.4(4) ?
C69 C64 C65 . . 120.8(4) ?
C69 C64 C70 . . 119.2(4) ?
C65 C64 C70 . . 120.0(4) ?
C41 C40 H40 . . 120.3 ?
C39 C40 C41 . . 119.5(4) ?
C39 C40 H40 . . 120.3 ?
O18 C53 O17 . . 124.9(4) ?
O18 C53 C48 . . 120.3(4) ?
O17 C53 C48 . . 114.8(4) ?
C47 C48 C53 . . 120.8(4) ?
C49 C48 C47 . . 120.1(4) ?
C49 C48 C53 . . 119.1(4) ?
C60 C59 C63 . . 121.0(4) ?
C58 C59 C63 . . 119.5(4) ?
C58 C59 C60 . . 119.4(4) ?
C77 C76 H76 . . 120.0 ?
C75 C76 H76 . . 120.0 ?
C75 C76 C77 . . 120.0(4) ?
C74 C73 C79 . . 119.9(4) ?
C74 C73 C78 . . 119.5(4) ?
C78 C73 C79 . . 120.6(4) ?
C73 C74 H74 . . 120.0 ?
C75 C74 C73 . . 120.0(4) ?
C75 C74 H74 . . 120.0 ?
O24 C62 C57 . . 115.8(4) ?
O23 C62 O24 . . 124.8(4) ?
O23 C62 C57 . . 119.4(4) ?
C56 C57 C62 . . 118.2(3) ?
C58 C57 C56 . . 120.6(4) ?
C58 C57 C62 . . 121.2(4) ?
C37 C38 H38A . . 120.4 ?
C39 C38 C37 . . 119.2(4) ?
C39 C38 H38A . . 120.4 ?
O10 C43 O9 . . 124.1(4) ?
O10 C43 C37 . . 121.7(4) ?
O9 C43 C37 . . 114.2(4) ?
C46 C51 H51 . . 120.2 ?
C46 C51 C50 . . 119.7(4) ?
C50 C51 H51 . . 120.2 ?
C69 C68 C67 . . 120.3(4) ?
C69 C68 C72 . . 121.3(4) ?
C67 C68 C72 . . 118.4(4) ?
O35 C80 C75 . . 117.6(4) ?
O36 C80 C75 . . 117.5(4) ?
O36 C80 O35 . . 124.9(4) ?
O26 C63 C59 . . 115.9(4) ?
O25 C63 O26 . . 124.3(4) ?
O25 C63 C59 . . 119.8(4) ?
O37 C79 C73 . . 118.6(4) ?
O37 C79 O38 . . 124.4(4) ?
O38 C79 C73 . . 117.0(4) ?
C49 C50 C51 . . 120.4(4) ?
C49 C50 C54 . . 120.8(4) ?
C51 C50 C54 . . 118.8(4) ?
C73 C78 H78 . . 119.9 ?
C77 C78 C73 . . 120.2(4) ?
C77 C78 H78 . . 119.9 ?
O20 C54 O19 . . 124.0(4) ?
O20 C54 C50 . . 120.4(4) ?
O19 C54 C50 . . 115.5(4) ?
C55 C60 C59 . . 120.1(4) ?
C55 C60 H60 . . 120.0 ?
C59 C60 H60 . . 120.0 ?
O27 C70 O28 . . 124.5(4) ?
O27 C70 C64 . . 119.9(4) ?
O28 C70 C64 . . 115.5(4) ?
C59 C58 H58 . . 119.8 ?
C57 C58 C59 . . 120.5(4) ?
C57 C58 H58 . . 119.8 ?
C76 C77 C81 . . 120.2(4) ?
C78 C77 C76 . . 120.2(4) ?
C78 C77 C81 . . 119.6(4) ?
O33 C81 C77 . . 115.4(4) ?
O34 C81 C77 . . 120.2(4) ?
O34 C81 O33 . . 124.5(4) ?
C76 C75 C74 . . 120.1(4) ?
C76 C75 C80 . . 120.0(4) ?
C74 C75 C80 . . 119.9(4) ?
C40 C39 C44 . . 120.2(4) ?
C40 C39 C38 . . 120.6(4) ?
C38 C39 C44 . . 119.2(4) ?
C20 C19 O5 . . 116.9(4) ?
C24 C19 O5 . . 121.5(5) ?
C24 C19 C20 . . 121.6(5) ?
C19 C20 H20 . . 120.2 ?
C21 C20 C19 . . 119.5(5) ?
C21 C20 H20 . . 120.2 ?
C7 O2 P1 . . 119.7(6) ?
C20 C21 H21 . . 120.6 ?
C20 C21 C22 . . 118.8(5) ?
C22 C21 H21 . . 120.6 ?
C21 C22 Cl2 . . 119.5(4) ?
C23 C22 Cl2 . . 119.3(4) ?
C23 C22 C21 . . 121.2(5) ?
C18 C13 O4 . . 118.8(5) ?
C18 C13 C14 . . 122.7(6) ?
C14 C13 O4 . . 118.5(6) ?
C19 C24 H24 . . 120.3 ?
C19 C24 C23 . . 119.4(5) ?
C23 C24 H24 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
C24 C23 C22 . . 119.5(5) ?
C24 C23 H23 . . 120.3 ?
C13 C18 H18 . . 120.5 ?
C13 C18 C17 . . 119.0(6) ?
C17 C18 H18 . . 120.5 ?
C15 C16 H16 . . 119.8 ?
C15 C16 C17 . . 120.3(6) ?
C17 C16 H16 . . 119.8 ?
C2 C1 O1 . . 118.6(10) ?
C6 C1 C2 . . 123.5(11) ?
C6 C1 O1 . . 117.9(10) ?
C16 C15 H15 . . 119.9 ?
C14 C15 C16 . . 120.3(6) ?
C14 C15 H15 . . 119.9 ?
C13 C14 H14 . . 120.9 ?
C15 C14 C13 . . 118.2(6) ?
C15 C14 H14 . . 120.9 ?
C18 C17 H17 . . 120.2 ?
C16 C17 C18 . . 119.5(6) ?
C16 C17 H17 . . 120.2 ?
C31 O8 P2 . . 118.7(5) ?
C33 C32 H32 . . 120.5 ?
C31 C32 H32 . . 120.5 ?
C31 C32 C33 . . 118.9(9) ?
C8 C7 O2 . . 119.2(10) ?
C8 C7 C12 . . 122.7(11) ?
C12 C7 O2 . . 117.9(9) ?
C25 O6 P2 . . 125.3(5) ?
C1 C2 H2 . . 120.7 ?
C1 C2 C3 . . 118.5(10) ?
C3 C2 H2 . . 120.7 ?
C7 C8 H8 . . 121.6 ?
C9 C8 C7 . . 116.8(11) ?
C9 C8 H8 . . 121.6 ?
C1 C6 H6 . . 120.8 ?
C5 C6 C1 . . 118.4(10) ?
C5 C6 H6 . . 120.8 ?
C6 C5 H5 . . 119.0 ?
C6 C5 C4 . . 121.9(9) ?
C4 C5 H5 . . 119.0 ?
C2 C3 H3 . . 121.5 ?
C4 C3 C2 . . 117.0(9) ?
C4 C3 H3 . . 121.5 ?
C32 C33 H33 . . 120.7 ?
C32 C33 C34 . . 118.6(8) ?
C34 C33 H33 . . 120.7 ?
C5 C4 Cl1 . . 124.5(8) ?
C5 C4 C3 . . 120.5(9) ?
C3 C4 Cl1 . . 114.9(7) ?
C7 C12 H12 . . 120.5 ?
C11 C12 C7 . . 119.0(10) ?
C11 C12 H12 . . 120.5 ?
C32 C31 O8 . . 116.4(8) ?
C32 C31 C36 . . 124.0(8) ?
C36 C31 O8 . . 119.7(7) ?
C8 C9 H9 . . 119.7 ?
C8 C9 C10 . . 120.5(9) ?
C10 C9 H9 . . 119.7 ?
O6 C25 C26 . . 123.9(5) ?
O6 C25 C30 . . 116.1(5) ?
C26 C25 C30 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C27 C26 C25 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C28 C27 C26 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C27 C28 C29 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C28 C29 H29 . . 120.0 ?
C28 C29 C30 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C25 C30 H30 . . 120.0 ?
C29 C30 C25 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C12 C11 C10 . . 120.1(10) ?
C10 C11 H11 . . 120.0 ?
C36 C35 H35 . . 119.6 ?
C34 C35 H35 . . 119.6 ?
C34 C35 C36 . . 120.8(8) ?
C9 C10 H10 . . 119.6 ?
C11 C10 C9 . . 120.8(10) ?
C11 C10 H10 . . 119.6 ?
C31 C36 C35 . . 117.6(8) ?
C31 C36 H36 . . 121.2 ?
C35 C36 H36 . . 121.2 ?
C33 C34 H34 . . 120.0 ?
C35 C34 C33 . . 120.1(8) ?
C35 C34 H34 . . 120.0 ?
C36A C31A C32A . . 120.0 ?
C36A C31A O8A . . 120.2(6) ?
C32A C31A O8A . . 119.7(6) ?
C31A C36A H36A . . 120.0 ?
C31A C36A C35A . . 120.0 ?
C35A C36A H36A . . 120.0 ?
C36A C35A H35A . . 120.0 ?
C34A C35A C36A . . 120.0 ?
C34A C35A H35A . . 120.0 ?
C35A C34A H34A . . 120.0 ?
C35A C34A C33A . . 120.0 ?
C33A C34A H34A . . 120.0 ?
C34A C33A H33A . . 120.0 ?
C34A C33A C32A . . 120.0 ?
C32A C33A H33A . . 120.0 ?
C31A C32A H32A . . 120.0 ?
C33A C32A C31A . . 120.0 ?
C33A C32A H32A . . 120.0 ?
C31A O8A P2 . . 125.1(6) ?
C25A O6A P2 . . 116.8(7) ?
C26A C25A O6A . . 121.8(6) ?
C26A C25A C30A . . 120.0 ?
C30A C25A O6A . . 118.2(6) ?
C25A C26A H26A . . 120.0 ?
C25A C26A C27A . . 120.0 ?
C27A C26A H26A . . 120.0 ?
C26A C27A H27A . . 120.0 ?
C28A C27A C26A . . 120.0 ?
C28A C27A H27A . . 120.0 ?
C27A C28A H28A . . 120.0 ?
C27A C28A C29A . . 120.0 ?
C29A C28A H28A . . 120.0 ?
C28A C29A H29A . . 120.0 ?
C30A C29A C28A . . 120.0 ?
C30A C29A H29A . . 120.0 ?
C25A C30A H30A . . 120.0 ?
C29A C30A C25A . . 120.0 ?
C29A C30A H30A . . 120.0 ?
C1 O1 P1 . . 122.3(10) ?
C2A C1A C6A . . 124.8(19) ?
C2A C1A O1A . . 118.7(16) ?
C6A C1A O1A . . 113.7(15) ?
C1A C2A H2A . . 121.4 ?
C1A C2A C3A . . 117.2(16) ?
C3A C2A H2A . . 121.4 ?
C1A C6A H6A . . 122.0 ?
C5A C6A C1A . . 116.0(15) ?
C5A C6A H6A . . 122.0 ?
C6A C5A H5A . . 118.7 ?
C6A C5A C4A . . 122.5(15) ?
C4A C5A H5A . . 118.7 ?
C2A C3A H3A . . 122.4 ?
C4A C3A C2A . . 115.2(14) ?
C4A C3A H3A . . 122.4 ?
C5A C4A Cl1A . . 124.8(14) ?
C5A C4A C3A . . 121.6(14) ?
C3A C4A Cl1A . . 113.6(13) ?
C1A O1A P1 . . 121.1(17) ?
C81 O33 H33B . . 107(5) ?
C79 O38 H38 . . 107(5) ?
C80 O35 H35B . . 109.5 ?
C80 O36 H36B . . 109.5 ?
C7A O2A P1 . . 119(2) ?
C12A C7A O2A . . 117.2(18) ?
C8A C7A O2A . . 120.5(19) ?
C8A C7A C12A . . 122.3(17) ?
C7A C12A H12A . . 120.6 ?
C11A C12A C7A . . 118.9(16) ?
C11A C12A H12A . . 120.6 ?
C12A C11A H11A . . 119.7 ?
C12A C11A C10A . . 120.6(15) ?
C10A C11A H11A . . 119.7 ?
C7A C8A H8A . . 121.2 ?
C9A C8A C7A . . 117.5(16) ?
C9A C8A H8A . . 121.2 ?
C8A C9A H9A . . 120.3 ?
C8A C9A C10A . . 119.5(15) ?
C10A C9A H9A . . 120.3 ?
C11A C10A C9A . . 120.4(15) ?
C11A C10A H10A . . 119.8 ?
C9A C10A H10A . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl2 C22 . 1.752(5) ?
P2 O5 . 1.590(4) ?
P2 O7 . 1.388(4) ?
P2 O8 . 1.498(5) ?
P2 O6 . 1.736(6) ?
P2 O8A . 1.764(7) ?
P2 O6A . 1.540(8) ?
P1 O3 . 1.467(4) ?
P1 O4 . 1.565(4) ?
P1 O2 . 1.627(7) ?
P1 O1 . 1.553(11) ?
P1 O1A . 1.482(16) ?
P1 O2A . 1.65(2) ?
Cl1 C4 . 1.706(10) ?
O12 C45 . 1.241(5) ?
O20 C54 . 1.241(5) ?
O11 C45 . 1.307(5) ?
O11 H11B . 0.97(6) ?
O16 C52 . 1.233(5) ?
O14 C44 . 1.235(5) ?
O26 C63 . 1.299(5) ?
O26 H26B . 0.84(2) ?
O15 C52 . 1.315(5) ?
O15 H15A . 0.89(6) ?
O31 C72 . 1.248(5) ?
O29 C71 . 1.228(5) ?
O13 C44 . 1.312(5) ?
O13 H13 . 0.96(2) ?
O25 C63 . 1.245(5) ?
O10 C43 . 1.235(5) ?
O19 C54 . 1.304(5) ?
O19 H19 . 0.97(7) ?
O9 C43 . 1.310(5) ?
O9 H9B . 0.84(5) ?
O27 C70 . 1.251(5) ?
O22 C61 . 1.311(5) ?
O22 H22 . 0.96(6) ?
O28 C70 . 1.289(5) ?
O28 H28B . 0.96(2) ?
O32 C72 . 1.294(5) ?
O32 H32B . 0.96(2) ?
O24 C62 . 1.298(5) ?
O24 H24A . 1.02(8) ?
O18 C53 . 1.227(5) ?
O17 C53 . 1.304(5) ?
O17 H17A . 0.83(7) ?
O21 C61 . 1.229(5) ?
O30 C71 . 1.291(5) ?
O30 H30B . 0.83(7) ?
O23 C62 . 1.242(5) ?
O5 C19 . 1.409(6) ?
O4 C13 . 1.430(7) ?
C55 C56 . 1.392(5) ?
C55 C61 . 1.493(5) ?
C55 C60 . 1.393(6) ?
C46 C47 . 1.398(5) ?
C46 C52 . 1.489(5) ?
C46 C51 . 1.386(5) ?
C41 C45 . 1.489(5) ?
C41 C42 . 1.401(5) ?
C41 C40 . 1.396(6) ?
C56 H56 . 0.9500 ?
C56 C57 . 1.409(5) ?
C37 C42 . 1.387(5) ?
C37 C38 . 1.398(6) ?
C37 C43 . 1.494(6) ?
C69 H69 . 0.9500 ?
C69 C64 . 1.389(5) ?
C69 C68 . 1.383(6) ?
C71 C66 . 1.508(5) ?
C67 H67 . 0.9500 ?
C67 C66 . 1.387(6) ?
C67 C68 . 1.415(5) ?
C47 H47 . 0.9500 ?
C47 C48 . 1.401(6) ?
C72 C68 . 1.479(6) ?
C49 H49 . 0.9500 ?
C49 C48 . 1.395(6) ?
C49 C50 . 1.394(6) ?
C65 H65 . 0.9500 ?
C65 C66 . 1.404(5) ?
C65 C64 . 1.399(5) ?
C42 H42 . 0.9500 ?
C44 C39 . 1.493(6) ?
C64 C70 . 1.486(6) ?
C40 H40 . 0.9500 ?
C40 C39 . 1.391(5) ?
C53 C48 . 1.487(6) ?
C59 C63 . 1.482(6) ?
C59 C60 . 1.402(5) ?
C59 C58 . 1.391(6) ?
C76 H76 . 0.9500 ?
C76 C77 . 1.401(6) ?
C76 C75 . 1.393(6) ?
C73 C74 . 1.404(6) ?
C73 C79 . 1.480(6) ?
C73 C78 . 1.406(6) ?
C74 H74 . 0.9500 ?
C74 C75 . 1.393(6) ?
C62 C57 . 1.497(6) ?
C57 C58 . 1.381(6) ?
C38 H38A . 0.9500 ?
C38 C39 . 1.395(5) ?
C51 H51 . 0.9500 ?
C51 C50 . 1.395(6) ?
C80 C75 . 1.500(5) ?
C80 O35 . 1.262(5) ?
C80 O36 . 1.258(5) ?
C79 O37 . 1.263(5) ?
C79 O38 . 1.284(5) ?
C50 C54 . 1.480(5) ?
C78 H78 . 0.9500 ?
C78 C77 . 1.381(6) ?
C60 H60 . 0.9500 ?
C58 H58 . 0.9500 ?
C77 C81 . 1.492(6) ?
C81 O33 . 1.291(5) ?
C81 O34 . 1.249(5) ?
C19 C20 . 1.386(7) ?
C19 C24 . 1.368(7) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.384(7) ?
O2 C7 . 1.419(14) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.389(7) ?
C22 C23 . 1.385(8) ?
C13 C18 . 1.350(8) ?
C13 C14 . 1.393(8) ?
C24 H24 . 0.9500 ?
C24 C23 . 1.384(7) ?
C23 H23 . 0.9500 ?
C18 H18 . 0.9500 ?
C18 C17 . 1.389(8) ?
C16 H16 . 0.9500 ?
C16 C15 . 1.382(9) ?
C16 C17 . 1.389(9) ?
C1 C2 . 1.371(14) ?
C1 C6 . 1.368(14) ?
C1 O1 . 1.446(14) ?
C15 H15 . 0.9500 ?
C15 C14 . 1.374(9) ?
C14 H14 . 0.9500 ?
C17 H17 . 0.9500 ?
O8 C31 . 1.456(10) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.407(11) ?
C32 C31 . 1.341(11) ?
C7 C8 . 1.394(14) ?
C7 C12 . 1.395(15) ?
O6 C25 . 1.383(6) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.433(14) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.379(13) ?
C6 H6 . 0.9500 ?
C6 C5 . 1.333(14) ?
C5 H5 . 0.9500 ?
C5 C4 . 1.393(12) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.401(13) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.411(11) ?
C12 H12 . 0.9500 ?
C12 C11 . 1.358(14) ?
C31 C36 . 1.379(11) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.404(13) ?
C25 C26 . 1.3900 ?
C25 C30 . 1.3900 ?
C26 H26 . 0.9500 ?
C26 C27 . 1.3900 ?
C27 H27 . 0.9500 ?
C27 C28 . 1.3900 ?
C28 H28 . 0.9500 ?
C28 C29 . 1.3900 ?
C29 H29 . 0.9500 ?
C29 C30 . 1.3900 ?
C30 H30 . 0.9500 ?
C11 H11 . 0.9500 ?
C11 C10 . 1.371(12) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.390(11) ?
C35 C34 . 1.374(11) ?
C10 H10 . 0.9500 ?
C36 H36 . 0.9500 ?
C34 H34 . 0.9500 ?
C31A C36A . 1.3900 ?
C31A C32A . 1.3900 ?
C31A O8A . 1.396(8) ?
C36A H36A . 0.9500 ?
C36A C35A . 1.3900 ?
C35A H35A . 0.9500 ?
C35A C34A . 1.3900 ?
C34A H34A . 0.9500 ?
C34A C33A . 1.3900 ?
C33A H33A . 0.9500 ?
C33A C32A . 1.3900 ?
C32A H32A . 0.9500 ?
O6A C25A . 1.408(9) ?
C25A C26A . 1.3900 ?
C25A C30A . 1.3900 ?
C26A H26A . 0.9500 ?
C26A C27A . 1.3900 ?
C27A H27A . 0.9500 ?
C27A C28A . 1.3900 ?
C28A H28A . 0.9500 ?
C28A C29A . 1.3900 ?
C29A H29A . 0.9500 ?
C29A C30A . 1.3900 ?
C30A H30A . 0.9500 ?
Cl1A C4A . 1.692(16) ?
C1A C2A . 1.36(2) ?
C1A C6A . 1.37(2) ?
C1A O1A . 1.47(2) ?
C2A H2A . 0.9500 ?
C2A C3A . 1.453(19) ?
C6A H6A . 0.9500 ?
C6A C5A . 1.338(18) ?
C5A H5A . 0.9500 ?
C5A C4A . 1.380(18) ?
C3A H3A . 0.9500 ?
C3A C4A . 1.412(19) ?
O33 H33B . 0.95(2) ?
O38 H38 . 0.96(2) ?
O35 H35B . 0.8400 ?
O36 H36B . 0.8400 ?
O2A C7A . 1.41(2) ?
C7A C12A . 1.40(2) ?
C7A C8A . 1.39(2) ?
C12A H12A . 0.9500 ?
C12A C11A . 1.35(2) ?
C11A H11A . 0.9500 ?
C11A C10A . 1.375(18) ?
C8A H8A . 0.9500 ?
C8A C9A . 1.38(2) ?
C9A H9A . 0.9500 ?
C9A C10A . 1.417(18) ?
C10A H10A . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl2 C22 C23 C24 . . . . 179.4(4) ?
P2 O5 C19 C20 . . . . 122.1(4) ?
P2 O5 C19 C24 . . . . -60.9(6) ?
P2 O8 C31 C32 . . . . -150.5(8) ?
P2 O8 C31 C36 . . . . 30.3(12) ?
P2 O6 C25 C26 . . . . 25.8(10) ?
P2 O6 C25 C30 . . . . -155.1(5) ?
P2 O6A C25A C26A . . . . 114.5(8) ?
P2 O6A C25A C30A . . . . -67.8(9) ?
P1 O4 C13 C18 . . . . 99.4(5) ?
P1 O4 C13 C14 . . . . -83.0(6) ?
P1 O2 C7 C8 . . . . -74.8(12) ?
P1 O2 C7 C12 . . . . 110.5(9) ?
P1 O2A C7A C12A . . . . 96(5) ?
P1 O2A C7A C8A . . . . -85(5) ?
O14 C44 C39 C40 . . . . 174.3(4) ?
O14 C44 C39 C38 . . . . -5.8(7) ?
O31 C72 C68 C69 . . . . -174.8(4) ?
O31 C72 C68 C67 . . . . 4.6(7) ?
O29 C71 C66 C67 . . . . -177.3(4) ?
O29 C71 C66 C65 . . . . 2.1(6) ?
O13 C44 C39 C40 . . . . -5.9(6) ?
O13 C44 C39 C38 . . . . 174.0(4) ?
O32 C72 C68 C69 . . . . 5.5(6) ?
O32 C72 C68 C67 . . . . -175.0(4) ?
O24 C62 C57 C56 . . . . -174.5(4) ?
O24 C62 C57 C58 . . . . 4.9(6) ?
O18 C53 C48 C47 . . . . -175.1(4) ?
O18 C53 C48 C49 . . . . 3.3(7) ?
O17 C53 C48 C47 . . . . 4.3(6) ?
O17 C53 C48 C49 . . . . -177.4(4) ?
O30 C71 C66 C67 . . . . 3.2(6) ?
O30 C71 C66 C65 . . . . -177.5(4) ?
O23 C62 C57 C56 . . . . 3.9(6) ?
O23 C62 C57 C58 . . . . -176.6(4) ?
O5 P2 O8 C31 . . . . 55.7(7) ?
O5 P2 O6 C25 . . . . 41.8(7) ?
O5 P2 O8A C31A . . . . -45.0(7) ?
O5 P2 O6A C25A . . . . -59.7(7) ?
O5 C19 C20 C21 . . . . 177.9(4) ?
O5 C19 C24 C23 . . . . -178.2(5) ?
O7 P2 O5 C19 . . . . -2.0(5) ?
O7 P2 O8 C31 . . . . -94.0(7) ?
O7 P2 O6 C25 . . . . 162.8(7) ?
O7 P2 O8A C31A . . . . -164.5(7) ?
O7 P2 O6A C25A . . . . 99.5(7) ?
O3 P1 O4 C13 . . . . 54.3(5) ?
O3 P1 O2 C7 . . . . -8.7(8) ?
O3 P1 O1 C1 . . . . 6.7(16) ?
O3 P1 O1A C1A . . . . 39.4(17) ?
O3 P1 O2A C7A . . . . 23(3) ?
O4 P1 O2 C7 . . . . -133.7(7) ?
O4 P1 O1 C1 . . . . 136.3(11) ?
O4 C13 C18 C17 . . . . 176.5(4) ?
O4 C13 C14 C15 . . . . -176.9(5) ?
C55 C56 C57 C62 . . . . 179.4(4) ?
C55 C56 C57 C58 . . . . -0.1(7) ?
C46 C47 C48 C49 . . . . 0.6(7) ?
C46 C47 C48 C53 . . . . 178.9(4) ?
C46 C51 C50 C49 . . . . -0.8(7) ?
C46 C51 C50 C54 . . . . 178.3(4) ?
C41 C40 C39 C44 . . . . -179.4(4) ?
C41 C40 C39 C38 . . . . 0.7(7) ?
C56 C55 C61 O22 . . . . 6.8(6) ?
C56 C55 C61 O21 . . . . -171.0(4) ?
C56 C55 C60 C59 . . . . 0.4(7) ?
C56 C57 C58 C59 . . . . 0.7(7) ?
C37 C38 C39 C44 . . . . -178.8(4) ?
C37 C38 C39 C40 . . . . 1.1(7) ?
C45 C41 C42 C37 . . . . 178.7(4) ?
C45 C41 C40 C39 . . . . -179.6(4) ?
C69 C64 C70 O27 . . . . -6.9(7) ?
C69 C64 C70 O28 . . . . 171.7(4) ?
C61 C55 C56 C57 . . . . 179.2(4) ?
C61 C55 C60 C59 . . . . -179.3(4) ?
C47 C46 C52 O16 . . . . 6.0(7) ?
C47 C46 C52 O15 . . . . -173.3(4) ?
C47 C46 C51 C50 . . . . 1.0(7) ?
C49 C50 C54 O20 . . . . 169.2(4) ?
C49 C50 C54 O19 . . . . -9.5(6) ?
C65 C64 C70 O27 . . . . 173.3(4) ?
C65 C64 C70 O28 . . . . -8.1(6) ?
C52 C46 C47 C48 . . . . 179.2(4) ?
C52 C46 C51 C50 . . . . -179.2(4) ?
C42 C41 C45 O12 . . . . -173.4(4) ?
C42 C41 C45 O11 . . . . 6.1(6) ?
C42 C41 C40 C39 . . . . -1.7(7) ?
C42 C37 C38 C39 . . . . -2.0(6) ?
C42 C37 C43 O10 . . . . -0.8(6) ?
C42 C37 C43 O9 . . . . -179.7(4) ?
C66 C67 C68 C69 . . . . -1.3(6) ?
C66 C67 C68 C72 . . . . 179.2(4) ?
C66 C65 C64 C69 . . . . 0.1(6) ?
C66 C65 C64 C70 . . . . 179.9(4) ?
C64 C69 C68 C67 . . . . 0.6(6) ?
C64 C69 C68 C72 . . . . -180.0(4) ?
C64 C65 C66 C71 . . . . 179.8(4) ?
C64 C65 C66 C67 . . . . -0.8(6) ?
C40 C41 C45 O12 . . . . 4.5(7) ?
C40 C41 C45 O11 . . . . -176.1(4) ?
C40 C41 C42 C37 . . . . 0.8(6) ?
C48 C49 C50 C51 . . . . 0.4(7) ?
C48 C49 C50 C54 . . . . -178.6(4) ?
C76 C77 C81 O33 . . . . 10.0(6) ?
C76 C77 C81 O34 . . . . -170.5(4) ?
C73 C74 C75 C76 . . . . -1.9(7) ?
C73 C74 C75 C80 . . . . 179.0(4) ?
C73 C78 C77 C76 . . . . -0.6(7) ?
C73 C78 C77 C81 . . . . 179.5(4) ?
C74 C73 C79 O37 . . . . 172.2(4) ?
C74 C73 C79 O38 . . . . -7.2(7) ?
C74 C73 C78 C77 . . . . -0.4(7) ?
C62 C57 C58 C59 . . . . -178.7(4) ?
C38 C37 C42 C41 . . . . 1.0(6) ?
C38 C37 C43 O10 . . . . 177.7(4) ?
C38 C37 C43 O9 . . . . -1.3(6) ?
C43 C37 C42 C41 . . . . 179.5(4) ?
C43 C37 C38 C39 . . . . 179.6(4) ?
C51 C46 C47 C48 . . . . -0.9(7) ?
C51 C46 C52 O16 . . . . -173.9(4) ?
C51 C46 C52 O15 . . . . 6.9(6) ?
C51 C50 C54 O20 . . . . -9.9(7) ?
C51 C50 C54 O19 . . . . 171.4(4) ?
C68 C69 C64 C65 . . . . 0.0(7) ?
C68 C69 C64 C70 . . . . -179.8(4) ?
C68 C67 C66 C71 . . . . -179.2(4) ?
C68 C67 C66 C65 . . . . 1.4(6) ?
C63 C59 C60 C55 . . . . -179.6(4) ?
C63 C59 C58 C57 . . . . 179.1(4) ?
C79 C73 C74 C75 . . . . 180.0(4) ?
C79 C73 C78 C77 . . . . -178.7(4) ?
C50 C49 C48 C47 . . . . -0.4(7) ?
C50 C49 C48 C53 . . . . -178.7(4) ?
C78 C73 C74 C75 . . . . 1.6(7) ?
C78 C73 C79 O37 . . . . -9.5(7) ?
C78 C73 C79 O38 . . . . 171.1(4) ?
C78 C77 C81 O33 . . . . -170.1(4) ?
C78 C77 C81 O34 . . . . 9.4(7) ?
C60 C55 C56 C57 . . . . -0.5(6) ?
C60 C55 C61 O22 . . . . -173.5(4) ?
C60 C55 C61 O21 . . . . 8.7(6) ?
C60 C59 C63 O26 . . . . -9.0(6) ?
C60 C59 C63 O25 . . . . 171.7(4) ?
C60 C59 C58 C57 . . . . -0.8(7) ?
C58 C59 C63 O26 . . . . 171.1(4) ?
C58 C59 C63 O25 . . . . -8.2(7) ?
C58 C59 C60 C55 . . . . 0.3(7) ?
C77 C76 C75 C74 . . . . 0.9(7) ?
C77 C76 C75 C80 . . . . 180.0(4) ?
C75 C76 C77 C78 . . . . 0.4(7) ?
C75 C76 C77 C81 . . . . -179.7(4) ?
C19 C20 C21 C22 . . . . 0.8(8) ?
C19 C24 C23 C22 . . . . 0.1(8) ?
C20 C19 C24 C23 . . . . -1.3(8) ?
C20 C21 C22 Cl2 . . . . -179.8(4) ?
C20 C21 C22 C23 . . . . -2.0(8) ?
O2 P1 O4 C13 . . . . 178.6(5) ?
O2 P1 O1 C1 . . . . -123.4(12) ?
O2 C7 C8 C9 . . . . -175.8(9) ?
O2 C7 C12 C11 . . . . 176.5(8) ?
C21 C22 C23 C24 . . . . 1.6(8) ?
C13 C18 C17 C16 . . . . 1.3(7) ?
C24 C19 C20 C21 . . . . 0.9(8) ?
C18 C13 C14 C15 . . . . 0.7(9) ?
C16 C15 C14 C13 . . . . -0.5(9) ?
C1 C2 C3 C4 . . . . -1(2) ?
C1 C6 C5 C4 . . . . -4(2) ?
C15 C16 C17 C18 . . . . -1.1(8) ?
C14 C13 C18 C17 . . . . -1.1(8) ?
C17 C16 C15 C14 . . . . 0.8(9) ?
O8 P2 O5 C19 . . . . -155.7(4) ?
O8 P2 O6 C25 . . . . -66.0(7) ?
O8 C31 C36 C35 . . . . -179.0(9) ?
C32 C33 C34 C35 . . . . 0.1(16) ?
C32 C31 C36 C35 . . . . 1.8(16) ?
C7 C8 C9 C10 . . . . -0.7(15) ?
C7 C12 C11 C10 . . . . -0.4(12) ?
O6 P2 O5 C19 . . . . 102.6(4) ?
O6 P2 O8 C31 . . . . 161.4(6) ?
O6 C25 C26 C27 . . . . 179.0(9) ?
O6 C25 C30 C29 . . . . -179.1(9) ?
C2 C1 C6 C5 . . . . 1(3) ?
C2 C1 O1 P1 . . . . 118.0(19) ?
C2 C3 C4 Cl1 . . . . 179.7(9) ?
C2 C3 C4 C5 . . . . -1.5(16) ?
C8 C7 C12 C11 . . . . 2.0(15) ?
C8 C9 C10 C11 . . . . 2.2(13) ?
C6 C1 C2 C3 . . . . 1(3) ?
C6 C1 O1 P1 . . . . -65(2) ?
C6 C5 C4 Cl1 . . . . -177.7(12) ?
C6 C5 C4 C3 . . . . 3.7(18) ?
C33 C32 C31 O8 . . . . 178.4(9) ?
C33 C32 C31 C36 . . . . -2.5(16) ?
C12 C7 C8 C9 . . . . -1.4(17) ?
C12 C11 C10 C9 . . . . -1.6(12) ?
C31 C32 C33 C34 . . . . 1.4(15) ?
C25 C26 C27 C28 . . . . 0.0 ?
C26 C25 C30 C29 . . . . 0.0 ?
C26 C27 C28 C29 . . . . 0.0 ?
C27 C28 C29 C30 . . . . 0.0 ?
C28 C29 C30 C25 . . . . 0.0 ?
C30 C25 C26 C27 . . . . 0.0 ?
C36 C35 C34 C33 . . . . -0.7(16) ?
C34 C35 C36 C31 . . . . -0.2(15) ?
C31A C36A C35A C34A . . . . 0.0 ?
C36A C31A C32A C33A . . . . 0.0 ?
C36A C31A O8A P2 . . . . 110.4(7) ?
C36A C35A C34A C33A . . . . 0.0 ?
C35A C34A C33A C32A . . . . 0.0 ?
C34A C33A C32A C31A . . . . 0.0 ?
C32A C31A C36A C35A . . . . 0.0 ?
C32A C31A O8A P2 . . . . -72.2(9) ?
O8A P2 O5 C19 . . . . -101.3(5) ?
O8A P2 O6A C25A . . . . -161.1(7) ?
O8A C31A C36A C35A . . . . 177.4(9) ?
O8A C31A C32A C33A . . . . -177.4(9) ?
O6A P2 O5 C19 . . . . 162.0(5) ?
O6A P2 O8A C31A . . . . 58.1(8) ?
O6A C25A C26A C27A . . . . 177.6(11) ?
O6A C25A C30A C29A . . . . -177.7(11) ?
C25A C26A C27A C28A . . . . 0.0 ?
C26A C25A C30A C29A . . . . 0.0 ?
C26A C27A C28A C29A . . . . 0.0 ?
C27A C28A C29A C30A . . . . 0.0 ?
C28A C29A C30A C25A . . . . 0.0 ?
C30A C25A C26A C27A . . . . 0.0 ?
O1 P1 O4 C13 . . . . -73.9(8) ?
O1 P1 O2 C7 . . . . 120.5(8) ?
O1 C1 C2 C3 . . . . 177.4(13) ?
O1 C1 C6 C5 . . . . -175.3(15) ?
C1A C2A C3A C4A . . . . -10(5) ?
C1A C6A C5A C4A . . . . 6(5) ?
C2A C1A C6A C5A . . . . -18(5) ?
C2A C1A O1A P1 . . . . -109(3) ?
C2A C3A C4A Cl1A . . . . 179(3) ?
C2A C3A C4A C5A . . . . 0(5) ?
C6A C1A C2A C3A . . . . 20(6) ?
C6A C1A O1A P1 . . . . 53(3) ?
C6A C5A C4A Cl1A . . . . -177(3) ?
C6A C5A C4A C3A . . . . 2(5) ?
O1A P1 O2A C7A . . . . -96(3) ?
O1A C1A C2A C3A . . . . 180(3) ?
O1A C1A C6A C5A . . . . -179(3) ?
O35 C80 C75 C76 . . . . 4.0(6) ?
O35 C80 C75 C74 . . . . -176.8(4) ?
O36 C80 C75 C76 . . . . -175.6(4) ?
O36 C80 C75 C74 . . . . 3.5(6) ?
O2A P1 O1A C1A . . . . 157.5(19) ?
O2A C7A C12A C11A . . . . 174(3) ?
O2A C7A C8A C9A . . . . -178(4) ?
C7A C12A C11A C10A . . . . 2(5) ?
C7A C8A C9A C10A . . . . 7(5) ?
C12A C7A C8A C9A . . . . 1(6) ?
C12A C11A C10A C9A . . . . 6(4) ?
C8A C7A C12A C11A . . . . -6(6) ?
C8A C9A C10A C11A . . . . -10(4) ?

_cod_database_fobs_code 2312307
