#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569975.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_1569975
loop_
_publ_author_name
'Jiao, Jianmin'
'Li, Heng'
'Xie, Wang'
'Zhao, Yue'
'Lin, Chen'
'Jiang, Juli'
'Wang, Leyong'
_publ_section_title
;
 Host-guest system of a phosphorylated macrocycle assisting structure
 determination of oily molecules in single-crystal form.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              11402
_journal_page_last               11409
_journal_paper_doi               10.1039/d3sc02995f
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C45 H39 O9 P3, 2(C3 H5 Cl O)'
_chemical_formula_sum            'C51 H49 Cl2 O11 P3'
_chemical_formula_weight         1001.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-02-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.035(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9267(11)
_cell_length_b                   17.608(2)
_cell_length_c                   29.783(4)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.508
_cell_measurement_theta_min      2.558
_cell_volume                     4681.3(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            189382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.051
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0888 after correction.
The Ratio of minimum to maximum transmission is 0.8403.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 9627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.165(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         21583
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1345P)²+2.5645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1873
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                21006
_reflns_number_total             21583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           1a_CCDC5
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_original_cell_volume        4681.4(10)
_cod_database_code               1569975
_shelx_shelxl_version_number     2014/7
_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_max   0.914
_shelx_estimated_absorpt_t_min   0.888
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7986(12)
 0.2014(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl4-C4
 1.7 with sigma of 0.02
 Cl5-C4
 1.7 with sigma of 0.02
 C14-C9
 1.45 with sigma of 0.006
 C14-C4
 1.53 with sigma of 0.001
 C3-C2
 1.58 with sigma of 0.001
 Cl4-C14
 2.7 with sigma of 0.04
 C14-Cl5
 2.9 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(Cl4) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
5. Others
 Sof(H4BC)=Sof(H4BD)=Sof(Cl5)=1-FVAR(1)
 Sof(Cl4)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C1(H1), C3(H3), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C45(H45A,H45B), C56(H56A,H56B), C59(H59A,H59B), C62(H62A,
 H62B), C64(H64A,H64B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,
 H12B), C5(H5A,H5B), C2(H2A,H2B), C4(H4AA,H4AB), C4(H4BC,H4BD), C9(H9A,H9B)
6.c Aromatic/amide H refined with riding coordinates:
 C84(H84), C93(H93), C109(H109), C100(H100), C86(H86), C81(H81), C89(H89),
 C119(H119), C90(H90), C87(H87), C106(H106), C96(H96), C111(H111), C112(H112),
 C85(H85), C114(H114), C74(H74), C118(H118), C69(H69), C110(H110), C95(H95),
 C116(H116), C60(H60), C103(H103), C122(H122), C70(H70), C123(H123), C105(H105),
  C76(H76), C115(H115)
6.d Fitted hexagon refined as free rotating group:
 C19(C84,C93,C109,C100,C86), C26(C81,C89,C119,C90,C87), C52(C106,C96,C111,C112,
 C85), C57(C114,C74,C118,C69,C110), C65(C95,C116,C60,C103,C122), C70(C123,C105,
 C104,C76,C115)
6.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C72(H72A,H72B,
 H72C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C), C94(H94A,H94B,H94C), C97(H97A,H97B,H97C),
 C99(H99A,H99B,H99C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 1.7375(2) 1.52334(11) 0.67974(5) 0.0314(3) Uani 1 1 d . . . . .
P2 P 1.2996(2) 1.28215(11) 0.56814(5) 0.0307(3) Uani 1 1 d . . . . .
P3 P 1.27151(19) 1.27912(11) 0.81914(5) 0.0294(3) Uani 1 1 d . . . . .
P4 P 1.7541(2) 1.88029(12) 0.80481(6) 0.0313(3) Uani 1 1 d . . . . .
P5 P 1.25484(19) 0.92077(11) 0.69622(6) 0.0299(3) Uani 1 1 d . . . . .
P6 P 1.7059(2) 1.51923(12) 0.93019(6) 0.0356(4) Uani 1 1 d . . . . .
O3 O 1.6364(6) 1.5970(3) 0.66951(14) 0.0313(9) Uani 1 1 d . . . . .
O4 O 1.6463(6) 1.8638(3) 0.84616(17) 0.0369(11) Uani 1 1 d . . . . .
O5 O 1.3727(6) 1.2078(3) 0.83056(16) 0.0383(11) Uani 1 1 d . . . . .
C6 C 1.7154(8) 1.7924(5) 0.6974(2) 0.0340(14) Uani 1 1 d . . . . .
O7 O 1.3623(6) 0.9357(3) 0.73789(16) 0.0329(10) Uani 1 1 d . . . . .
O8 O 1.6485(6) 1.8667(3) 0.76199(17) 0.0369(11) Uani 1 1 d . . . . .
O9 O 1.3574(6) 0.9401(3) 0.65375(16) 0.0325(10) Uani 1 1 d . . . . .
O10 O 1.3998(6) 1.2076(3) 0.56082(15) 0.0347(10) Uani 1 1 d . . . . .
O11 O 1.6108(6) 1.5931(3) 0.93917(15) 0.0388(12) Uani 1 1 d . . . . .
O12 O 1.6122(6) 1.4711(3) 0.89683(16) 0.0368(11) Uani 1 1 d . . . . .
O13 O 1.6380(5) 1.4723(3) 0.71196(14) 0.0334(10) Uani 1 1 d . . . . .
O14 O 1.3745(6) 1.3291(3) 0.78680(16) 0.0331(10) Uani 1 1 d . . . . .
C15 C 1.3674(7) 1.3229(3) 0.7399(2) 0.0260(12) Uani 1 1 d . . . . .
O16 O 1.3969(6) 1.3323(3) 0.60322(14) 0.0345(10) Uani 1 1 d . . . . .
C17 C 1.4412(7) 1.0707(3) 0.65346(19) 0.0249(11) Uani 1 1 d . . . . .
C18 C 1.5684(7) 1.7323(5) 0.8480(2) 0.0342(14) Uani 1 1 d . . . . .
C19 C 1.7729(6) 1.9803(2) 0.80726(16) 0.0345(14) Uani 1 1 d G . . . .
C84 C 1.8875(6) 2.0141(3) 0.78278(17) 0.0478(19) Uani 1 1 d G . . . .
H84 H 1.9465 1.9844 0.7629 0.057 Uiso 1 1 calc R U . . .
C93 C 1.9158(6) 2.0914(3) 0.7874(2) 0.065(3) Uani 1 1 d G . . . .
H93 H 1.9940 2.1144 0.7707 0.078 Uiso 1 1 calc R U . . .
C109 C 1.8295(7) 2.1348(2) 0.8165(2) 0.060(2) Uani 1 1 d G . . . .
H109 H 1.8488 2.1876 0.8197 0.072 Uiso 1 1 calc R U . . .
C100 C 1.7149(6) 2.1010(3) 0.84102(17) 0.053(2) Uani 1 1 d G . . . .
H100 H 1.6559 2.1308 0.8609 0.063 Uiso 1 1 calc R U . . .
C86 C 1.6866(5) 2.0238(3) 0.83638(16) 0.0440(16) Uani 1 1 d G . . . .
H86 H 1.6083 2.0007 0.8531 0.053 Uiso 1 1 calc R U . . .
C20 C 1.6429(8) 1.4771(5) 0.7593(2) 0.0346(15) Uani 1 1 d . . . . .
O21 O 1.1451(6) 1.2687(4) 0.58162(17) 0.0403(12) Uani 1 1 d . . . . .
C22 C 1.4448(6) 1.2633(4) 0.7188(2) 0.0259(11) Uani 1 1 d . . . . .
O23 O 1.8853(5) 1.5409(3) 0.69630(17) 0.0371(11) Uani 1 1 d . . . . .
C24 C 1.5231(6) 1.0568(4) 0.69620(18) 0.0275(12) Uani 1 1 d . . . . .
H24A H 1.6115 1.0908 0.6969 0.033 Uiso 1 1 calc R U . . .
H24B H 1.5607 1.0039 0.6958 0.033 Uiso 1 1 calc R U . . .
O25 O 1.8601(7) 1.5331(4) 0.9161(2) 0.0495(14) Uani 1 1 d . . . . .
C26 C 1.2364(5) 0.8196(2) 0.69223(16) 0.0328(13) Uani 1 1 d G . . . .
C81 C 1.1179(5) 0.7860(3) 0.71506(15) 0.0467(18) Uani 1 1 d G . . . .
H81 H 1.0568 0.8157 0.7344 0.056 Uiso 1 1 calc R U . . .
C89 C 1.0888(5) 0.7090(3) 0.70956(16) 0.0479(19) Uani 1 1 d G . . . .
H89 H 1.0078 0.6861 0.7252 0.058 Uiso 1 1 calc R U . . .
C119 C 1.1781(7) 0.6657(2) 0.68123(18) 0.0486(19) Uani 1 1 d G . . . .
H119 H 1.1582 0.6130 0.6775 0.058 Uiso 1 1 calc R U . . .
C90 C 1.2966(6) 0.6993(2) 0.65839(16) 0.0492(19) Uani 1 1 d G . . . .
H90 H 1.3576 0.6696 0.6390 0.059 Uiso 1 1 calc R U . . .
C87 C 1.3257(5) 0.7763(3) 0.66389(15) 0.0395(15) Uani 1 1 d G . . . .
H87 H 1.4067 0.7992 0.6483 0.047 Uiso 1 1 calc R U . . .
C27 C 1.7155(8) 1.4201(5) 0.7801(2) 0.0346(14) Uani 1 1 d . . . . .
O28 O 1.8937(6) 1.8364(3) 0.80414(19) 0.0400(11) Uani 1 1 d . . . . .
C29 C 1.6452(7) 1.6630(5) 0.69550(19) 0.0313(14) Uani 1 1 d . . . . .
C30 C 1.7843(11) 1.7168(5) 0.6301(2) 0.0467(19) Uani 1 1 d . . . . .
H30A H 1.8550 1.6742 0.6307 0.070 Uiso 1 1 calc R U . . .
H30B H 1.8375 1.7635 0.6220 0.070 Uiso 1 1 calc R U . . .
H30C H 1.7059 1.7066 0.6078 0.070 Uiso 1 1 calc R U . . .
C31 C 1.3641(9) 1.1396(4) 0.8042(2) 0.0357(15) Uani 1 1 d . . . . .
C32 C 1.6490(7) 1.7895(4) 0.8667(2) 0.0328(13) Uani 1 1 d . . . . .
C33 C 1.5658(7) 1.5358(4) 0.7797(2) 0.0321(14) Uani 1 1 d . . . . .
C34 C 1.3760(8) 1.1440(3) 0.58756(19) 0.0276(12) Uani 1 1 d . . . . .
C35 C 1.3794(7) 1.3249(3) 0.64932(19) 0.0238(11) Uani 1 1 d . . . . .
O36 O 1.1159(6) 0.9642(3) 0.69775(17) 0.0375(11) Uani 1 1 d . . . . .
C37 C 1.7056(9) 1.4189(4) 0.8293(2) 0.0353(14) Uani 1 1 d . . . . .
C38 C 1.5747(7) 1.7350(4) 0.7602(2) 0.0307(13) Uani 1 1 d . . . . .
C39 C 1.3596(8) 1.0105(4) 0.6323(2) 0.0307(13) Uani 1 1 d . . . . .
O40 O 1.1223(6) 1.2615(3) 0.80014(16) 0.0394(12) Uani 1 1 d . . . . .
C41 C 1.2803(8) 1.0169(4) 0.5922(2) 0.0317(12) Uani 1 1 d . . . . .
C42 C 1.4352(7) 1.0685(4) 0.7396(2) 0.0291(12) Uani 1 1 d . . . . .
C43 C 1.4345(7) 1.1383(4) 0.7633(2) 0.0287(12) Uani 1 1 d . . . . .
C44 C 1.6288(9) 1.4765(5) 0.8483(2) 0.0402(16) Uani 1 1 d . . . . .
C45 C 1.4861(7) 1.7482(4) 0.8033(2) 0.0342(14) Uani 1 1 d . . . . .
H45A H 1.3953 1.7160 0.8023 0.041 Uiso 1 1 calc R U . . .
H45B H 1.4523 1.8018 0.8036 0.041 Uiso 1 1 calc R U . . .
C46 C 1.4507(7) 1.2641(3) 0.6726(2) 0.0249(11) Uani 1 1 d . . . . .
C47 C 1.7248(8) 1.7867(5) 0.9076(2) 0.0365(14) Uani 1 1 d . . . . .
C48 C 1.4483(7) 1.1389(4) 0.6288(2) 0.0280(12) Uani 1 1 d . . . . .
C49 C 1.5577(8) 1.6633(4) 0.8708(2) 0.0317(14) Uani 1 1 d . . . . .
C50 C 1.5696(8) 1.6662(4) 0.7368(2) 0.0319(14) Uani 1 1 d . . . . .
C51 C 1.5596(7) 1.5346(5) 0.8280(2) 0.0341(14) Uani 1 1 d . . . . .
C52 C 1.7280(5) 1.4704(3) 0.62823(11) 0.0324(14) Uani 1 1 d G . . . .
C106 C 1.8232(6) 1.4088(3) 0.62244(13) 0.0483(19) Uani 1 1 d G . . . .
H106 H 1.8876 1.3934 0.6462 0.058 Uiso 1 1 calc R U . . .
C96 C 1.8244(7) 1.3696(3) 0.58192(16) 0.056(2) Uani 1 1 d G . . . .
H96 H 1.8895 1.3275 0.5780 0.068 Uiso 1 1 calc R U . . .
C111 C 1.7303(7) 1.3921(3) 0.54718(13) 0.0503(19) Uani 1 1 d G . . . .
H111 H 1.7311 1.3654 0.5195 0.060 Uiso 1 1 calc R U . . .
C112 C 1.6350(6) 1.4538(4) 0.55297(13) 0.051(2) Uani 1 1 d G . . . .
H112 H 1.5707 1.4692 0.5292 0.061 Uiso 1 1 calc R U . . .
C85 C 1.6339(5) 1.4930(3) 0.59350(15) 0.0424(17) Uani 1 1 d G . . . .
H85 H 1.5688 1.5351 0.5975 0.051 Uiso 1 1 calc R U . . .
C53 C 1.7110(8) 1.7171(4) 0.9316(2) 0.0347(14) Uani 1 1 d . . . . .
C54 C 1.2912(9) 1.0838(4) 0.5685(2) 0.0352(14) Uani 1 1 d . . . . .
C55 C 1.6282(7) 1.6612(5) 0.9136(2) 0.0371(15) Uani 1 1 d . . . . .
C56 C 1.4697(7) 1.5958(5) 0.8546(2) 0.0357(15) Uani 1 1 d . . . . .
H56A H 1.3874 1.6144 0.8352 0.043 Uiso 1 1 calc R U . . .
H56B H 1.4232 1.5709 0.8810 0.043 Uiso 1 1 calc R U . . .
C57 C 1.6815(6) 1.4697(3) 0.98208(13) 0.0386(15) Uani 1 1 d G . . . .
C114 C 1.5690(6) 1.4874(3) 1.01256(16) 0.049(2) Uani 1 1 d G . . . .
H114 H 1.5044 1.5293 1.0070 0.059 Uiso 1 1 calc R U . . .
C74 C 1.5511(6) 1.4439(4) 1.05114(15) 0.057(2) Uani 1 1 d G . . . .
H74 H 1.4741 1.4561 1.0720 0.068 Uiso 1 1 calc R U . . .
C118 C 1.6456(8) 1.3827(4) 1.05922(16) 0.056(2) Uani 1 1 d G . . . .
H118 H 1.6334 1.3530 1.0856 0.067 Uiso 1 1 calc R U . . .
C69 C 1.7582(8) 1.3650(3) 1.02873(19) 0.076(3) Uani 1 1 d G . . . .
H69 H 1.8228 1.3232 1.0343 0.092 Uiso 1 1 calc R U . . .
C110 C 1.7761(6) 1.4085(4) 0.99016(17) 0.057(2) Uani 1 1 d G . . . .
H110 H 1.8530 1.3964 0.9693 0.069 Uiso 1 1 calc R U . . .
C58 C 1.3599(7) 1.0071(4) 0.7592(2) 0.0292(12) Uani 1 1 d . . . . .
C59 C 1.5247(7) 1.2057(4) 0.7476(2) 0.0314(13) Uani 1 1 d . . . . .
H59A H 1.5639 1.2322 0.7745 0.038 Uiso 1 1 calc R U . . .
H59B H 1.6120 1.1865 0.7306 0.038 Uiso 1 1 calc R U . . .
C61 C 1.2935(7) 1.3832(3) 0.7163(2) 0.0267(11) Uani 1 1 d . . . . .
C62 C 1.4815(7) 1.5959(4) 0.75169(19) 0.0290(12) Uani 1 1 d . . . . .
H62A H 1.4420 1.5707 0.7244 0.035 Uiso 1 1 calc R U . . .
H62B H 1.3942 1.6134 0.7694 0.035 Uiso 1 1 calc R U . . .
C63 C 1.6485(8) 1.7958(4) 0.7401(2) 0.0340(14) Uani 1 1 d . . . . .
C64 C 1.5383(7) 1.2076(4) 0.6455(2) 0.0288(12) Uani 1 1 d . . . . .
H64A H 1.6229 1.1890 0.6639 0.035 Uiso 1 1 calc R U . . .
H64B H 1.5812 1.2341 0.6191 0.035 Uiso 1 1 calc R U . . .
C65 C 1.2795(6) 1.3307(3) 0.86986(12) 0.0368(15) Uani 1 1 d G . . . .
C95 C 1.1900(6) 1.3952(3) 0.87243(13) 0.050(2) Uani 1 1 d G . . . .
H95 H 1.1306 1.4099 0.8474 0.060 Uiso 1 1 calc R U . . .
C116 C 1.1873(6) 1.4381(3) 0.91159(15) 0.0505(19) Uani 1 1 d G . . . .
H116 H 1.1261 1.4821 0.9133 0.061 Uiso 1 1 calc R U . . .
C60 C 1.2742(7) 1.4166(3) 0.94819(12) 0.0391(15) Uani 1 1 d G . . . .
H60 H 1.2724 1.4459 0.9750 0.047 Uiso 1 1 calc R U . . .
C103 C 1.3638(6) 1.3521(3) 0.94562(12) 0.0427(17) Uani 1 1 d G . . . .
H103 H 1.4231 1.3374 0.9706 0.051 Uiso 1 1 calc R U . . .
C122 C 1.3664(6) 1.3092(2) 0.90646(14) 0.0414(17) Uani 1 1 d G . . . .
H122 H 1.4276 1.2652 0.9047 0.050 Uiso 1 1 calc R U . . .
C66 C 1.2249(9) 0.9358(4) 0.8203(2) 0.0381(15) Uani 1 1 d . . . . .
H66A H 1.1188 0.9323 0.8121 0.057 Uiso 1 1 calc R U . . .
H66B H 1.2344 0.9368 0.8531 0.057 Uiso 1 1 calc R U . . .
H66C H 1.2786 0.8917 0.8084 0.057 Uiso 1 1 calc R U . . .
C67 C 1.2914(9) 1.0082(4) 0.8007(2) 0.0353(14) Uani 1 1 d . . . . .
C68 C 1.3006(8) 1.3839(4) 0.6719(2) 0.0319(13) Uani 1 1 d . . . . .
C70 C 1.3557(7) 1.4177(3) 0.43919(14) 0.065(3) Uani 1 1 d G . . . .
H70 H 1.3664 1.4466 0.4124 0.078 Uiso 1 1 calc R U . . .
C123 C 1.2462(7) 1.4370(3) 0.47033(17) 0.049(2) Uani 1 1 d G . . . .
H123 H 1.1820 1.4790 0.4649 0.059 Uiso 1 1 calc R U . . .
C105 C 1.2306(6) 1.3947(3) 0.50948(16) 0.0478(19) Uani 1 1 d G . . . .
H105 H 1.1558 1.4079 0.5308 0.057 Uiso 1 1 calc R U . . .
C104 C 1.3246(6) 1.3332(3) 0.51748(13) 0.0394(15) Uani 1 1 d G . . . .
C76 C 1.4341(6) 1.3140(3) 0.48633(16) 0.0403(16) Uani 1 1 d G . . . .
H76 H 1.4983 1.2720 0.4918 0.048 Uiso 1 1 calc R U . . .
C115 C 1.4497(7) 1.3562(4) 0.44719(15) 0.061(3) Uani 1 1 d G . . . .
H115 H 1.5245 1.3431 0.4259 0.073 Uiso 1 1 calc R U . . .
C71 C 1.7986(9) 1.3602(4) 0.7551(2) 0.0356(14) Uani 1 1 d . . . . .
H71A H 1.7272 1.3242 0.7420 0.053 Uiso 1 1 calc R U . . .
H71B H 1.8657 1.3333 0.7757 0.053 Uiso 1 1 calc R U . . .
H71C H 1.8577 1.3838 0.7311 0.053 Uiso 1 1 calc R U . . .
C72 C 1.7846(10) 1.8619(5) 0.6775(2) 0.0441(17) Uani 1 1 d . . . . .
H72A H 1.8708 1.8474 0.6590 0.066 Uiso 1 1 calc R U . . .
H72B H 1.8179 1.8958 0.7016 0.066 Uiso 1 1 calc R U . . .
H72C H 1.7106 1.8882 0.6588 0.066 Uiso 1 1 calc R U . . .
C73 C 1.7143(9) 1.7259(6) 0.6756(2) 0.0413(17) Uani 1 1 d . . . . .
C77 C 1.7890(11) 1.7043(6) 0.9766(3) 0.053(2) Uani 1 1 d . . . . .
H77A H 1.8069 1.7533 0.9913 0.079 Uiso 1 1 calc R U . . .
H77B H 1.8849 1.6785 0.9716 0.079 Uiso 1 1 calc R U . . .
H77C H 1.7254 1.6727 0.9959 0.079 Uiso 1 1 calc R U . . .
C78 C 1.2906(8) 1.0794(3) 0.8247(2) 0.0301(12) Uani 1 1 d . . . . .
C79 C 1.2144(9) 1.4425(5) 0.7451(3) 0.0400(15) Uani 1 1 d . . . . .
H79A H 1.1213 1.4210 0.7570 0.060 Uiso 1 1 calc R U . . .
H79B H 1.1913 1.4871 0.7267 0.060 Uiso 1 1 calc R U . . .
H79C H 1.2798 1.4573 0.7700 0.060 Uiso 1 1 calc R U . . .
C80 C 1.2337(11) 1.4474(4) 0.6427(2) 0.0437(17) Uani 1 1 d . . . . .
H80A H 1.3136 1.4717 0.6253 0.066 Uiso 1 1 calc R U . . .
H80B H 1.1855 1.4853 0.6619 0.066 Uiso 1 1 calc R U . . .
H80C H 1.1592 1.4258 0.6221 0.066 Uiso 1 1 calc R U . . .
C82 C 1.7753(11) 1.3548(5) 0.8550(2) 0.049(2) Uani 1 1 d . . . . .
H82A H 1.7801 1.3681 0.8869 0.074 Uiso 1 1 calc R U . . .
H82B H 1.8768 1.3456 0.8437 0.074 Uiso 1 1 calc R U . . .
H82C H 1.7147 1.3089 0.8511 0.074 Uiso 1 1 calc R U . . .
C83 C 1.2109(12) 1.0956(4) 0.5248(2) 0.0454(19) Uani 1 1 d . . . . .
H83A H 1.2624 1.0673 0.5010 0.068 Uiso 1 1 calc R U . . .
H83B H 1.2102 1.1498 0.5173 0.068 Uiso 1 1 calc R U . . .
H83C H 1.1076 1.0773 0.5274 0.068 Uiso 1 1 calc R U . . .
C94 C 1.2217(12) 1.0867(5) 0.8703(3) 0.050(2) Uani 1 1 d . . . . .
H94A H 1.1146 1.0749 0.8686 0.075 Uiso 1 1 calc R U . . .
H94B H 1.2348 1.1388 0.8813 0.075 Uiso 1 1 calc R U . . .
H94C H 1.2707 1.0513 0.8911 0.075 Uiso 1 1 calc R U . . .
C97 C 1.1825(10) 0.9488(5) 0.5768(3) 0.0473(18) Uani 1 1 d . . . . .
H97A H 1.1215 0.9309 0.6020 0.071 Uiso 1 1 calc R U . . .
H97B H 1.2475 0.9075 0.5664 0.071 Uiso 1 1 calc R U . . .
H97C H 1.1167 0.9649 0.5522 0.071 Uiso 1 1 calc R U . . .
C99 C 1.8140(11) 1.8494(4) 0.9247(2) 0.0426(17) Uani 1 1 d . . . . .
H99A H 1.7928 1.8567 0.9567 0.064 Uiso 1 1 calc R U . . .
H99B H 1.7888 1.8959 0.9083 0.064 Uiso 1 1 calc R U . . .
H99C H 1.9207 1.8380 0.9207 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 1.8335(3) 1.0795(2) 0.61283(11) 0.0864(11) Uani 1 1 d . . . . .
Cl2 Cl 2.1777(3) 1.7209(2) 0.88952(11) 0.0881(11) Uani 1 1 d . . . . .
O1 O 1.8760(7) 1.2016(6) 0.6996(2) 0.071(2) Uani 1 1 d . . . . .
O2 O 2.1300(7) 1.5770(6) 0.8198(3) 0.088(3) Uani 1 1 d . . . . .
C8 C 1.9820(10) 1.5786(6) 0.8042(3) 0.055(2) Uani 1 1 d . . . . .
H8A H 1.9044 1.5545 0.8231 0.066 Uiso 1 1 calc R U . . .
H8B H 1.9657 1.5733 0.7714 0.066 Uiso 1 1 calc R U . . .
C10 C 1.9912(11) 1.1190(7) 0.6431(5) 0.074(3) Uani 1 1 d . . . . .
H10A H 2.0148 1.0860 0.6691 0.089 Uiso 1 1 calc R U . . .
H10B H 2.0798 1.1198 0.6231 0.089 Uiso 1 1 calc R U . . .
C11 C 2.0303(10) 1.2267(7) 0.6986(4) 0.065(3) Uani 1 1 d . . . . .
H11A H 2.0496 1.2821 0.6991 0.077 Uiso 1 1 calc R U . . .
H11B H 2.1055 1.1956 0.7147 0.077 Uiso 1 1 calc R U . . .
C12 C 2.0179(10) 1.6774(6) 0.8653(3) 0.058(2) Uani 1 1 d . . . . .
H12A H 1.9852 1.6348 0.8847 0.069 Uiso 1 1 calc R U . . .
H12B H 1.9352 1.7148 0.8640 0.069 Uiso 1 1 calc R U . . .
C13 C 1.9619(8) 1.1949(5) 0.6589(2) 0.0482(17) Uani 1 1 d . . . . .
H13 H 1.9362 1.2325 0.6350 0.058 Uiso 1 1 calc R U . . .
C1 C 2.0474(10) 1.6486(6) 0.8200(2) 0.058(2) Uani 1 1 d . . . . .
H1 H 2.0757 1.6869 0.7967 0.070 Uiso 1 1 calc R U . . .
Cl3 Cl 2.3792(5) 1.6118(3) 0.5331(2) 0.1299(18) Uani 1 1 d . . . . .
O6 O 2.1917(11) 1.7669(4) 0.5392(3) 0.084(3) Uani 1 1 d . . . . .
C5 C 2.0467(13) 1.7569(6) 0.5258(3) 0.067(3) Uani 1 1 d . . . . .
H5A H 2.0261 1.7547 0.4932 0.081 Uiso 1 1 calc R U . . .
H5B H 1.9668 1.7806 0.5441 0.081 Uiso 1 1 calc R U . . .
C3 C 2.1304(13) 1.6964(5) 0.5453(3) 0.069(3) Uani 1 1 d D . . . .
H3 H 2.1068 1.6766 0.5760 0.083 Uiso 1 1 calc R U . . .
C2 C 2.2104(18) 1.6451(9) 0.5090(5) 0.146(9) Uani 1 1 d D . . . .
H2A H 2.2318 1.6752 0.4816 0.175 Uiso 1 1 calc R U . . .
H2B H 2.1453 1.6019 0.5006 0.175 Uiso 1 1 calc R U . . .
Cl4 Cl 1.3724(10) 1.6944(5) 1.0344(4) 0.199(5) Uani 0.864(11) 1 d D U P A 1
C4 C 1.186(2) 1.6748(7) 1.0371(6) 0.153(10) Uani 1 1 d D U . . .
H4AA H 1.1547 1.6670 1.0687 0.183 Uiso 0.864(11) 1 calc R U P A 1
H4AB H 1.1268 1.7173 1.0244 0.183 Uiso 0.864(11) 1 calc R U P A 1
H4BC H 1.2412 1.7094 1.0168 0.183 Uiso 0.136(11) 1 calc R U P A 2
H4BD H 1.2576 1.6603 1.0610 0.183 Uiso 0.136(11) 1 calc R U P A 2
O15 O 1.2040(13) 1.5356(7) 1.0353(3) 0.096(3) Uani 1 1 d . . . . .
C9 C 1.056(2) 1.5592(12) 1.0359(7) 0.136(8) Uani 1 1 d D . . . .
H9A H 1.0184 1.5825 1.0639 0.163 Uiso 1 1 calc R U . . .
H9B H 0.9822 1.5279 1.0195 0.163 Uiso 1 1 calc R U . . .
C14 C 1.1613(15) 1.6024(6) 1.0097(5) 0.107(5) Uani 1 1 d D . . . .
H14 H 1.1591 1.6026 0.9761 0.129 Uiso 1 1 calc R U . . .
Cl5 Cl 1.055(3) 1.7317(12) 1.0636(7) 0.145(18) Uani 0.136(11) 1 d D U P A 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 C52 103.3(2) . . ?
O13 P1 O3 104.9(3) . . ?
O13 P1 C52 101.3(3) . . ?
O23 P1 O3 113.9(3) . . ?
O23 P1 O13 115.3(3) . . ?
O23 P1 C52 116.5(3) . . ?
O10 P2 O16 103.6(3) . . ?
O10 P2 C104 103.3(2) . . ?
O16 P2 C104 101.8(3) . . ?
O21 P2 O10 115.7(3) . . ?
O21 P2 O16 114.7(3) . . ?
O21 P2 C104 115.9(3) . . ?
O5 P3 O14 103.8(3) . . ?
O5 P3 C65 101.6(2) . . ?
O14 P3 C65 102.1(3) . . ?
O40 P3 O5 115.4(3) . . ?
O40 P3 O14 113.8(3) . . ?
O40 P3 C65 118.1(3) . . ?
O4 P4 O8 103.5(3) . . ?
O4 P4 C19 102.0(3) . . ?
O8 P4 C19 103.7(3) . . ?
O28 P4 O4 115.4(3) . . ?
O28 P4 O8 114.2(3) . . ?
O28 P4 C19 116.4(3) . . ?
O7 P5 O9 103.7(3) . . ?
O7 P5 C26 105.7(3) . . ?
O9 P5 C26 102.2(2) . . ?
O36 P5 O7 113.7(3) . . ?
O36 P5 O9 113.6(3) . . ?
O36 P5 C26 116.4(3) . . ?
O11 P6 C57 100.9(3) . . ?
O12 P6 O11 105.6(3) . . ?
O12 P6 C57 102.8(3) . . ?
O25 P6 O11 114.7(4) . . ?
O25 P6 O12 114.6(3) . . ?
O25 P6 C57 116.4(3) . . ?
C29 O3 P1 122.3(4) . . ?
C32 O4 P4 118.9(4) . . ?
C31 O5 P3 121.0(4) . . ?
C63 C6 C72 119.9(7) . . ?
C73 C6 C63 118.2(7) . . ?
C73 C6 C72 121.9(6) . . ?
C58 O7 P5 119.3(4) . . ?
C63 O8 P4 120.0(5) . . ?
C39 O9 P5 124.0(4) . . ?
C34 O10 P2 119.8(4) . . ?
C55 O11 P6 123.0(4) . . ?
C44 O12 P6 123.1(5) . . ?
C20 O13 P1 123.5(5) . . ?
C15 O14 P3 122.2(4) . . ?
O14 C15 C22 118.7(5) . . ?
O14 C15 C61 116.9(5) . . ?
C22 C15 C61 124.0(6) . . ?
C35 O16 P2 121.8(4) . . ?
C39 C17 C24 120.3(5) . . ?
C48 C17 C24 124.3(6) . . ?
C48 C17 C39 115.1(5) . . ?
C32 C18 C45 118.1(7) . . ?
C32 C18 C49 118.8(6) . . ?
C49 C18 C45 123.1(7) . . ?
C84 C19 P4 118.3(3) . . ?
C84 C19 C86 120.0 . . ?
C86 C19 P4 121.4(3) . . ?
C19 C84 H84 120.0 . . ?
C19 C84 C93 120.0 . . ?
C93 C84 H84 120.0 . . ?
C84 C93 H93 120.0 . . ?
C84 C93 C109 120.0 . . ?
C109 C93 H93 120.0 . . ?
C93 C109 H109 120.0 . . ?
C100 C109 C93 120.0 . . ?
C100 C109 H109 120.0 . . ?
C109 C100 H100 120.0 . . ?
C109 C100 C86 120.0 . . ?
C86 C100 H100 120.0 . . ?
C19 C86 H86 120.0 . . ?
C100 C86 C19 120.0 . . ?
C100 C86 H86 120.0 . . ?
C27 C20 O13 115.4(7) . . ?
C27 C20 C33 126.5(6) . . ?
C33 C20 O13 117.9(7) . . ?
C15 C22 C59 118.7(6) . . ?
C46 C22 C15 117.2(6) . . ?
C46 C22 C59 123.9(6) . . ?
C17 C24 H24A 108.1 . . ?
C17 C24 H24B 108.1 . . ?
C17 C24 C42 116.8(5) . . ?
H24A C24 H24B 107.3 . . ?
C42 C24 H24A 108.1 . . ?
C42 C24 H24B 108.1 . . ?
C81 C26 P5 117.4(3) . . ?
C81 C26 C87 120.0 . . ?
C87 C26 P5 122.2(3) . . ?
C26 C81 H81 120.0 . . ?
C89 C81 C26 120.0 . . ?
C89 C81 H81 120.0 . . ?
C81 C89 H89 120.0 . . ?
C119 C89 C81 120.0 . . ?
C119 C89 H89 120.0 . . ?
C89 C119 H119 120.0 . . ?
C89 C119 C90 120.0 . . ?
C90 C119 H119 120.0 . . ?
C119 C90 H90 120.0 . . ?
C119 C90 C87 120.0 . . ?
C87 C90 H90 120.0 . . ?
C26 C87 H87 120.0 . . ?
C90 C87 C26 120.0 . . ?
C90 C87 H87 120.0 . . ?
C20 C27 C37 116.2(7) . . ?
C20 C27 C71 122.5(6) . . ?
C37 C27 C71 121.3(7) . . ?
O3 C29 C50 119.4(7) . . ?
O3 C29 C73 116.6(5) . . ?
C73 C29 C50 123.4(7) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C73 C30 H30A 109.5 . . ?
C73 C30 H30B 109.5 . . ?
C73 C30 H30C 109.5 . . ?
C43 C31 O5 118.3(6) . . ?
C43 C31 C78 126.5(6) . . ?
C78 C31 O5 115.0(6) . . ?
C18 C32 O4 119.2(6) . . ?
C18 C32 C47 126.1(7) . . ?
C47 C32 O4 114.3(7) . . ?
C20 C33 C51 116.6(7) . . ?
C20 C33 C62 121.2(6) . . ?
C51 C33 C62 122.1(6) . . ?
O10 C34 C54 117.0(5) . . ?
C48 C34 O10 119.2(6) . . ?
C48 C34 C54 123.5(6) . . ?
O16 C35 C46 120.1(5) . . ?
O16 C35 C68 117.0(6) . . ?
C68 C35 C46 122.6(6) . . ?
C27 C37 C82 119.7(7) . . ?
C44 C37 C27 116.1(7) . . ?
C44 C37 C82 124.2(6) . . ?
C50 C38 C45 122.3(6) . . ?
C63 C38 C45 119.3(7) . . ?
C63 C38 C50 117.9(6) . . ?
O9 C39 C17 117.6(5) . . ?
C41 C39 O9 117.2(6) . . ?
C41 C39 C17 125.2(6) . . ?
C39 C41 C97 118.4(7) . . ?
C54 C41 C39 118.3(7) . . ?
C54 C41 C97 123.3(6) . . ?
C43 C42 C24 122.7(6) . . ?
C58 C42 C24 119.7(6) . . ?
C58 C42 C43 117.4(6) . . ?
C31 C43 C42 117.3(6) . . ?
C31 C43 C59 120.4(6) . . ?
C42 C43 C59 121.8(6) . . ?
C37 C44 O12 114.9(7) . . ?
C51 C44 O12 116.7(7) . . ?
C51 C44 C37 128.3(7) . . ?
C18 C45 H45A 108.1 . . ?
C18 C45 H45B 108.1 . . ?
C38 C45 C18 116.7(5) . . ?
C38 C45 H45A 108.1 . . ?
C38 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C22 C46 C35 118.5(5) . . ?
C22 C46 C64 123.4(6) . . ?
C35 C46 C64 117.9(5) . . ?
C32 C47 C53 115.3(7) . . ?
C32 C47 C99 123.0(7) . . ?
C53 C47 C99 121.7(6) . . ?
C17 C48 C64 121.8(6) . . ?
C34 C48 C17 119.7(6) . . ?
C34 C48 C64 118.5(6) . . ?
C18 C49 C55 115.4(7) . . ?
C18 C49 C56 124.5(6) . . ?
C55 C49 C56 119.9(7) . . ?
C29 C50 C62 117.9(6) . . ?
C38 C50 C29 117.1(7) . . ?
C38 C50 C62 125.0(5) . . ?
C33 C51 C56 121.2(7) . . ?
C44 C51 C33 116.4(7) . . ?
C44 C51 C56 122.4(6) . . ?
C106 C52 P1 118.8(3) . . ?
C106 C52 C85 120.0 . . ?
C85 C52 P1 121.0(3) . . ?
C52 C106 H106 120.0 . . ?
C96 C106 C52 120.0 . . ?
C96 C106 H106 120.0 . . ?
C106 C96 H96 120.0 . . ?
C111 C96 C106 120.0 . . ?
C111 C96 H96 120.0 . . ?
C96 C111 H111 120.0 . . ?
C96 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C85 120.0 . . ?
C85 C112 H112 120.0 . . ?
C52 C85 H85 120.0 . . ?
C112 C85 C52 120.0 . . ?
C112 C85 H85 120.0 . . ?
C47 C53 C77 121.9(7) . . ?
C55 C53 C47 118.6(7) . . ?
C55 C53 C77 119.4(7) . . ?
C34 C54 C83 119.8(6) . . ?
C41 C54 C34 118.1(6) . . ?
C41 C54 C83 122.0(7) . . ?
C49 C55 O11 116.8(7) . . ?
C53 C55 O11 117.6(6) . . ?
C53 C55 C49 125.6(7) . . ?
C49 C56 C51 116.1(5) . . ?
C49 C56 H56A 108.3 . . ?
C49 C56 H56B 108.3 . . ?
C51 C56 H56A 108.3 . . ?
C51 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C114 C57 P6 122.9(3) . . ?
C114 C57 C110 120.0 . . ?
C110 C57 P6 117.0(3) . . ?
C57 C114 H114 120.0 . . ?
C74 C114 C57 120.0 . . ?
C74 C114 H114 120.0 . . ?
C114 C74 H74 120.0 . . ?
C114 C74 C118 120.0 . . ?
C118 C74 H74 120.0 . . ?
C74 C118 H118 120.0 . . ?
C69 C118 C74 120.0 . . ?
C69 C118 H118 120.0 . . ?
C118 C69 H69 120.0 . . ?
C118 C69 C110 120.0 . . ?
C110 C69 H69 120.0 . . ?
C57 C110 H110 120.0 . . ?
C69 C110 C57 120.0 . . ?
C69 C110 H110 120.0 . . ?
C42 C58 O7 119.7(6) . . ?
C67 C58 O7 114.9(6) . . ?
C67 C58 C42 125.1(6) . . ?
C22 C59 C43 116.9(5) . . ?
C22 C59 H59A 108.1 . . ?
C22 C59 H59B 108.1 . . ?
C43 C59 H59A 108.1 . . ?
C43 C59 H59B 108.1 . . ?
H59A C59 H59B 107.3 . . ?
C15 C61 C79 116.3(5) . . ?
C68 C61 C15 118.4(6) . . ?
C68 C61 C79 125.3(6) . . ?
C33 C62 H62A 107.9 . . ?
C33 C62 H62B 107.9 . . ?
C50 C62 C33 117.4(5) . . ?
C50 C62 H62A 107.9 . . ?
C50 C62 H62B 107.9 . . ?
H62A C62 H62B 107.2 . . ?
C6 C63 O8 117.1(6) . . ?
C38 C63 C6 123.8(7) . . ?
C38 C63 O8 118.9(6) . . ?
C46 C64 C48 115.1(5) . . ?
C46 C64 H64A 108.5 . . ?
C46 C64 H64B 108.5 . . ?
C48 C64 H64A 108.5 . . ?
C48 C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C95 C65 P3 116.4(3) . . ?
C95 C65 C122 120.0 . . ?
C122 C65 P3 123.6(3) . . ?
C65 C95 H95 120.0 . . ?
C65 C95 C116 120.0 . . ?
C116 C95 H95 120.0 . . ?
C95 C116 H116 120.0 . . ?
C60 C116 C95 120.0 . . ?
C60 C116 H116 120.0 . . ?
C116 C60 H60 120.0 . . ?
C103 C60 C116 120.0 . . ?
C103 C60 H60 120.0 . . ?
C60 C103 H103 120.0 . . ?
C60 C103 C122 120.0 . . ?
C122 C103 H103 120.0 . . ?
C65 C122 H122 120.0 . . ?
C103 C122 C65 120.0 . . ?
C103 C122 H122 120.0 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C58 C67 C66 120.4(6) . . ?
C58 C67 C78 117.2(7) . . ?
C78 C67 C66 122.4(6) . . ?
C35 C68 C80 117.1(6) . . ?
C61 C68 C35 119.2(6) . . ?
C61 C68 C80 123.6(6) . . ?
C123 C70 H70 120.0 . . ?
C123 C70 C115 120.0 . . ?
C115 C70 H70 120.0 . . ?
C70 C123 H123 120.0 . . ?
C105 C123 C70 120.0 . . ?
C105 C123 H123 120.0 . . ?
C123 C105 H105 120.0 . . ?
C123 C105 C104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C104 P2 117.7(3) . . ?
C105 C104 C76 120.0 . . ?
C76 C104 P2 122.3(3) . . ?
C104 C76 H76 120.0 . . ?
C104 C76 C115 120.0 . . ?
C115 C76 H76 120.0 . . ?
C70 C115 H115 120.0 . . ?
C76 C115 C70 120.0 . . ?
C76 C115 H115 120.0 . . ?
C27 C71 H71A 109.5 . . ?
C27 C71 H71B 109.5 . . ?
C27 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C6 C72 H72A 109.5 . . ?
C6 C72 H72B 109.5 . . ?
C6 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C6 C73 C29 119.4(6) . . ?
C6 C73 C30 121.8(8) . . ?
C29 C73 C30 118.7(8) . . ?
C53 C77 H77A 109.5 . . ?
C53 C77 H77B 109.5 . . ?
C53 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C31 C78 C67 116.3(6) . . ?
C31 C78 C94 121.8(6) . . ?
C67 C78 C94 121.8(6) . . ?
C61 C79 H79A 109.5 . . ?
C61 C79 H79B 109.5 . . ?
C61 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C68 C80 H80A 109.5 . . ?
C68 C80 H80B 109.5 . . ?
C68 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C37 C82 H82A 109.5 . . ?
C37 C82 H82B 109.5 . . ?
C37 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C54 C83 H83A 109.5 . . ?
C54 C83 H83B 109.5 . . ?
C54 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C94 H94A 109.5 . . ?
C78 C94 H94B 109.5 . . ?
C78 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C41 C97 H97A 109.5 . . ?
C41 C97 H97B 109.5 . . ?
C41 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C47 C99 H99A 109.5 . . ?
C47 C99 H99B 109.5 . . ?
C47 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C13 O1 C11 60.1(5) . . ?
C8 O2 C1 60.5(7) . . ?
O2 C8 H8A 117.6 . . ?
O2 C8 H8B 117.6 . . ?
O2 C8 C1 61.8(6) . . ?
H8A C8 H8B 114.7 . . ?
C1 C8 H8A 117.6 . . ?
C1 C8 H8B 117.6 . . ?
Cl1 C10 H10A 109.2 . . ?
Cl1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C13 C10 Cl1 112.2(7) . . ?
C13 C10 H10A 109.2 . . ?
C13 C10 H10B 109.2 . . ?
O1 C11 H11A 117.8 . . ?
O1 C11 H11B 117.8 . . ?
H11A C11 H11B 114.9 . . ?
C13 C11 O1 59.7(5) . . ?
C13 C11 H11A 117.8 . . ?
C13 C11 H11B 117.8 . . ?
Cl2 C12 H12A 109.1 . . ?
Cl2 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C1 C12 Cl2 112.3(6) . . ?
C1 C12 H12A 109.1 . . ?
C1 C12 H12B 109.1 . . ?
O1 C13 C10 116.7(9) . . ?
O1 C13 C11 60.2(5) . . ?
O1 C13 H13 115.0 . . ?
C10 C13 C11 123.4(10) . . ?
C10 C13 H13 115.0 . . ?
C11 C13 H13 115.0 . . ?
O2 C1 C12 113.3(8) . . ?
O2 C1 H1 116.8 . . ?
C8 C1 O2 57.7(6) . . ?
C8 C1 C12 121.6(8) . . ?
C8 C1 H1 116.8 . . ?
C12 C1 H1 116.8 . . ?
C5 O6 C3 62.8(7) . . ?
O6 C5 H5A 117.9 . . ?
O6 C5 H5B 117.9 . . ?
O6 C5 C3 58.7(7) . . ?
H5A C5 H5B 115.1 . . ?
C3 C5 H5A 117.9 . . ?
C3 C5 H5B 117.9 . . ?
O6 C3 C5 58.4(7) . . ?
O6 C3 H3 121.5 . . ?
O6 C3 C2 104.3(9) . . ?
C5 C3 H3 121.5 . . ?
C5 C3 C2 112.6(9) . . ?
C2 C3 H3 121.5 . . ?
Cl3 C2 H2A 110.3 . . ?
Cl3 C2 H2B 110.3 . . ?
C3 C2 Cl3 107.3(9) . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
Cl4 C4 H4AA 110.4 . . ?
Cl4 C4 H4AB 110.4 . . ?
H4AA C4 H4AB 108.6 . . ?
H4BC C4 H4BD 105.9 . . ?
C14 C4 Cl4 106.5(12) . . ?
C14 C4 H4AA 110.4 . . ?
C14 C4 H4AB 110.4 . . ?
C14 C4 H4BC 105.0 . . ?
C14 C4 H4BD 105.0 . . ?
C14 C4 Cl5 129.1(14) . . ?
Cl5 C4 H4BC 105.0 . . ?
Cl5 C4 H4BD 105.0 . . ?
C9 O15 C14 60.8(8) . . ?
O15 C9 H9A 117.6 . . ?
O15 C9 H9B 117.6 . . ?
O15 C9 C14 62.0(10) . . ?
H9A C9 H9B 114.7 . . ?
C14 C9 H9A 117.6 . . ?
C14 C9 H9B 117.6 . . ?
C4 C14 H14 122.2 . . ?
O15 C14 C4 111.0(11) . . ?
O15 C14 H14 122.2 . . ?
C9 C14 C4 104.2(16) . . ?
C9 C14 O15 57.2(11) . . ?
C9 C14 H14 122.2 . . ?
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 O3 1.609(5) . ?
P1 O13 1.587(5) . ?
P1 O23 1.442(5) . ?
P1 C52 1.796(4) . ?
P2 O10 1.603(5) . ?
P2 O16 1.620(5) . ?
P2 O21 1.456(5) . ?
P2 C104 1.771(4) . ?
P3 O5 1.584(6) . ?
P3 O14 1.596(5) . ?
P3 O40 1.480(5) . ?
P3 C65 1.764(3) . ?
P4 O4 1.590(5) . ?
P4 O8 1.603(5) . ?
P4 C19 1.771(4) . ?
P4 O28 1.467(6) . ?
P5 O7 1.590(5) . ?
P5 O9 1.598(5) . ?
P5 C26 1.792(4) . ?
P5 O36 1.457(5) . ?
P6 O11 1.576(6) . ?
P6 O12 1.550(6) . ?
P6 O25 1.460(6) . ?
P6 C57 1.788(4) . ?
O3 C29 1.399(9) . ?
O4 C32 1.445(9) . ?
O5 C31 1.437(8) . ?
C6 C63 1.408(9) . ?
C6 C72 1.494(11) . ?
C6 C73 1.338(12) . ?
O7 C58 1.410(8) . ?
O8 C63 1.409(9) . ?
O9 C39 1.396(7) . ?
O10 C34 1.391(8) . ?
O11 C55 1.428(10) . ?
O12 C44 1.457(8) . ?
O13 C20 1.413(8) . ?
O14 C15 1.402(8) . ?
C15 C22 1.406(9) . ?
C15 C61 1.434(8) . ?
O16 C35 1.388(7) . ?
C17 C24 1.488(8) . ?
C17 C39 1.431(10) . ?
C17 C48 1.409(8) . ?
C18 C32 1.358(10) . ?
C18 C45 1.546(9) . ?
C18 C49 1.396(11) . ?
C19 C84 1.3900 . ?
C19 C86 1.3900 . ?
C84 H84 0.9500 . ?
C84 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C86 1.3900 . ?
C86 H86 0.9500 . ?
C20 C27 1.346(11) . ?
C20 C33 1.382(11) . ?
C22 C46 1.377(8) . ?
C22 C59 1.508(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C42 1.528(8) . ?
C26 C81 1.3900 . ?
C26 C87 1.3900 . ?
C81 H81 0.9500 . ?
C81 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C87 1.3900 . ?
C87 H87 0.9500 . ?
C27 C37 1.466(9) . ?
C27 C71 1.489(10) . ?
C29 C50 1.405(8) . ?
C29 C73 1.400(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C73 1.503(9) . ?
C31 C43 1.372(10) . ?
C31 C78 1.387(9) . ?
C32 C47 1.393(10) . ?
C33 C51 1.440(9) . ?
C33 C62 1.544(9) . ?
C34 C48 1.389(9) . ?
C34 C54 1.421(10) . ?
C35 C46 1.425(8) . ?
C35 C68 1.424(9) . ?
C37 C44 1.348(12) . ?
C37 C82 1.498(10) . ?
C38 C45 1.526(9) . ?
C38 C50 1.397(10) . ?
C38 C63 1.392(10) . ?
C39 C41 1.392(9) . ?
C41 C54 1.376(10) . ?
C41 C97 1.554(11) . ?
C42 C43 1.416(9) . ?
C42 C58 1.399(10) . ?
C43 C59 1.508(9) . ?
C44 C51 1.339(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C64 1.502(8) . ?
C47 C53 1.423(11) . ?
C47 C99 1.455(11) . ?
C48 C64 1.536(9) . ?
C49 C55 1.422(10) . ?
C49 C56 1.505(11) . ?
C50 C62 1.531(9) . ?
C51 C56 1.560(10) . ?
C52 C106 1.3900 . ?
C52 C85 1.3900 . ?
C106 H106 0.9500 . ?
C106 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C85 1.3900 . ?
C85 H85 0.9500 . ?
C53 C55 1.342(11) . ?
C53 C77 1.528(10) . ?
C54 C83 1.501(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C114 1.3900 . ?
C57 C110 1.3900 . ?
C114 H114 0.9500 . ?
C114 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C110 1.3900 . ?
C110 H110 0.9500 . ?
C58 C67 1.380(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 C68 1.323(10) . ?
C61 C79 1.524(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C95 1.3900 . ?
C65 C122 1.3900 . ?
C95 H95 0.9500 . ?
C95 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C122 1.3900 . ?
C122 H122 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.523(9) . ?
C67 C78 1.444(9) . ?
C68 C80 1.537(10) . ?
C70 H70 0.9500 . ?
C70 C123 1.3900 . ?
C70 C115 1.3900 . ?
C123 H123 0.9500 . ?
C123 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C104 1.3900 . ?
C104 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C115 1.3900 . ?
C115 H115 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C94 1.498(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
Cl1 C10 1.810(11) . ?
Cl2 C12 1.772(11) . ?
O1 C11 1.447(10) . ?
O1 C13 1.439(9) . ?
O2 C8 1.400(10) . ?
O2 C1 1.460(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C1 1.442(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C13 1.440(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C13 1.445(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C1 1.465(12) . ?
C13 H13 1.0000 . ?
C1 H1 1.0000 . ?
Cl3 C2 1.768(15) . ?
O6 C5 1.365(15) . ?
O6 C3 1.370(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C3 1.425(13) . ?
C3 H3 1.0000 . ?
C3 C2 1.5800(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
Cl4 C4 1.70(2) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C14 1.5301(15) . ?
C4 Cl5 1.73(2) . ?
O15 C9 1.38(2) . ?
O15 C14 1.453(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C14 1.437(8) . ?
C14 H14 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O3 C29 C50 -80.2(7) . . . . ?
P1 O3 C29 C73 107.8(6) . . . . ?
P1 O13 C20 C27 -105.0(7) . . . . ?
P1 O13 C20 C33 79.3(7) . . . . ?
P1 C52 C106 C96 -176.2(4) . . . . ?
P1 C52 C85 C112 176.2(4) . . . . ?
P2 O10 C34 C48 -86.2(7) . . . . ?
P2 O10 C34 C54 100.6(6) . . . . ?
P2 O16 C35 C46 80.6(7) . . . . ?
P2 O16 C35 C68 -105.2(6) . . . . ?
P2 C104 C76 C115 -179.6(5) . . . . ?
P3 O5 C31 C43 77.7(8) . . . . ?
P3 O5 C31 C78 -105.9(6) . . . . ?
P3 O14 C15 C22 -81.1(7) . . . . ?
P3 O14 C15 C61 105.2(6) . . . . ?
P3 C65 C95 C116 178.6(4) . . . . ?
P3 C65 C122 C103 -178.5(5) . . . . ?
P4 O4 C32 C18 -82.6(7) . . . . ?
P4 O4 C32 C47 103.8(6) . . . . ?
P4 O8 C63 C6 -108.8(6) . . . . ?
P4 O8 C63 C38 75.4(8) . . . . ?
P4 C19 C84 C93 -173.4(4) . . . . ?
P4 C19 C86 C100 173.2(4) . . . . ?
P5 O7 C58 C42 -78.6(7) . . . . ?
P5 O7 C58 C67 106.8(6) . . . . ?
P5 O9 C39 C17 77.5(8) . . . . ?
P5 O9 C39 C41 -101.7(6) . . . . ?
P5 C26 C81 C89 173.5(4) . . . . ?
P5 C26 C87 C90 -173.1(4) . . . . ?
P6 O11 C55 C49 79.4(7) . . . . ?
P6 O11 C55 C53 -99.6(7) . . . . ?
P6 O12 C44 C37 103.4(8) . . . . ?
P6 O12 C44 C51 -80.4(8) . . . . ?
P6 C57 C114 C74 176.4(5) . . . . ?
P6 C57 C110 C69 -176.6(4) . . . . ?
O3 P1 O13 C20 -91.1(6) . . . . ?
O3 P1 C52 C106 169.6(3) . . . . ?
O3 P1 C52 C85 -6.6(4) . . . . ?
O3 C29 C50 C38 -176.3(6) . . . . ?
O3 C29 C50 C62 0.6(9) . . . . ?
O3 C29 C73 C6 174.7(6) . . . . ?
O3 C29 C73 C30 -4.8(10) . . . . ?
O4 P4 O8 C63 -95.4(5) . . . . ?
O4 P4 C19 C84 165.0(3) . . . . ?
O4 P4 C19 C86 -8.3(4) . . . . ?
O4 C32 C47 C53 171.4(6) . . . . ?
O4 C32 C47 C99 -9.5(10) . . . . ?
O5 P3 O14 C15 93.6(5) . . . . ?
O5 P3 C65 C95 -174.7(3) . . . . ?
O5 P3 C65 C122 3.8(4) . . . . ?
O5 C31 C43 C42 174.8(6) . . . . ?
O5 C31 C43 C59 2.9(10) . . . . ?
O5 C31 C78 C67 -174.8(6) . . . . ?
O5 C31 C78 C94 1.8(11) . . . . ?
O7 P5 O9 C39 -94.9(6) . . . . ?
O7 P5 C26 C81 91.5(3) . . . . ?
O7 P5 C26 C87 -95.2(3) . . . . ?
O7 C58 C67 C66 -0.2(10) . . . . ?
O7 C58 C67 C78 177.9(6) . . . . ?
O8 P4 O4 C32 96.7(5) . . . . ?
O8 P4 C19 C84 -87.7(4) . . . . ?
O8 P4 C19 C86 99.0(4) . . . . ?
O9 P5 O7 C58 94.0(5) . . . . ?
O9 P5 C26 C81 -160.3(3) . . . . ?
O9 P5 C26 C87 13.0(4) . . . . ?
O9 C39 C41 C54 -174.6(6) . . . . ?
O9 C39 C41 C97 6.2(9) . . . . ?
O10 P2 O16 C35 -89.8(5) . . . . ?
O10 P2 C104 C105 168.5(3) . . . . ?
O10 P2 C104 C76 -11.9(4) . . . . ?
O10 C34 C48 C17 -171.6(5) . . . . ?
O10 C34 C48 C64 6.5(9) . . . . ?
O10 C34 C54 C41 172.8(6) . . . . ?
O10 C34 C54 C83 -10.0(10) . . . . ?
O11 P6 O12 C44 91.7(6) . . . . ?
O11 P6 C57 C114 16.8(5) . . . . ?
O11 P6 C57 C110 -166.7(4) . . . . ?
O12 P6 O11 C55 -92.1(6) . . . . ?
O12 P6 C57 C114 -92.1(4) . . . . ?
O12 P6 C57 C110 84.4(4) . . . . ?
O12 C44 C51 C33 -174.8(6) . . . . ?
O12 C44 C51 C56 2.1(11) . . . . ?
O13 P1 O3 C29 92.1(5) . . . . ?
O13 P1 C52 C106 -82.0(4) . . . . ?
O13 P1 C52 C85 101.8(4) . . . . ?
O13 C20 C27 C37 -172.5(6) . . . . ?
O13 C20 C27 C71 6.1(10) . . . . ?
O13 C20 C33 C51 173.6(6) . . . . ?
O13 C20 C33 C62 -2.2(10) . . . . ?
O14 P3 O5 C31 -92.7(6) . . . . ?
O14 P3 C65 C95 78.2(4) . . . . ?
O14 P3 C65 C122 -103.2(4) . . . . ?
O14 C15 C22 C46 -172.3(6) . . . . ?
O14 C15 C22 C59 3.6(9) . . . . ?
O14 C15 C61 C68 172.0(6) . . . . ?
O14 C15 C61 C79 -7.2(9) . . . . ?
C15 C22 C46 C35 0.3(9) . . . . ?
C15 C22 C46 C64 175.4(5) . . . . ?
C15 C22 C59 C43 87.8(8) . . . . ?
C15 C61 C68 C35 0.6(10) . . . . ?
C15 C61 C68 C80 -176.6(6) . . . . ?
O16 P2 O10 C34 92.3(5) . . . . ?
O16 P2 C104 C105 -84.3(4) . . . . ?
O16 P2 C104 C76 95.3(4) . . . . ?
O16 C35 C46 C22 172.9(6) . . . . ?
O16 C35 C46 C64 -2.6(9) . . . . ?
O16 C35 C68 C61 -173.5(6) . . . . ?
O16 C35 C68 C80 3.9(9) . . . . ?
C17 C24 C42 C43 -92.9(7) . . . . ?
C17 C24 C42 C58 91.7(8) . . . . ?
C17 C39 C41 C54 6.3(10) . . . . ?
C17 C39 C41 C97 -172.9(6) . . . . ?
C17 C48 C64 C46 -92.7(7) . . . . ?
C18 C32 C47 C53 -1.7(10) . . . . ?
C18 C32 C47 C99 177.5(7) . . . . ?
C18 C49 C55 O11 176.0(5) . . . . ?
C18 C49 C55 C53 -5.0(10) . . . . ?
C18 C49 C56 C51 95.3(8) . . . . ?
C19 P4 O4 C32 -155.9(5) . . . . ?
C19 P4 O8 C63 158.4(5) . . . . ?
C19 C84 C93 C109 0.0 . . . . ?
C84 C19 C86 C100 0.0 . . . . ?
C84 C93 C109 C100 0.0 . . . . ?
C93 C109 C100 C86 0.0 . . . . ?
C109 C100 C86 C19 0.0 . . . . ?
C86 C19 C84 C93 0.0 . . . . ?
C20 C27 C37 C44 -2.1(11) . . . . ?
C20 C27 C37 C82 176.4(7) . . . . ?
C20 C33 C51 C44 -0.3(10) . . . . ?
C20 C33 C51 C56 -177.2(6) . . . . ?
C20 C33 C62 C50 -88.7(8) . . . . ?
O21 P2 O10 C34 -34.1(6) . . . . ?
O21 P2 O16 C35 37.2(6) . . . . ?
O21 P2 C104 C105 40.9(4) . . . . ?
O21 P2 C104 C76 -139.5(4) . . . . ?
C22 C15 C61 C68 -1.3(10) . . . . ?
C22 C15 C61 C79 179.5(6) . . . . ?
C22 C46 C64 C48 94.6(8) . . . . ?
O23 P1 O3 C29 -34.8(6) . . . . ?
O23 P1 O13 C20 34.9(7) . . . . ?
O23 P1 C52 C106 43.9(4) . . . . ?
O23 P1 C52 C85 -132.3(4) . . . . ?
C24 C17 C39 O9 1.5(9) . . . . ?
C24 C17 C39 C41 -179.4(6) . . . . ?
C24 C17 C48 C34 175.3(6) . . . . ?
C24 C17 C48 C64 -2.8(9) . . . . ?
C24 C42 C43 C31 -173.4(6) . . . . ?
C24 C42 C43 C59 -1.7(9) . . . . ?
C24 C42 C58 O7 -1.8(9) . . . . ?
C24 C42 C58 C67 172.2(6) . . . . ?
O25 P6 O11 C55 35.1(7) . . . . ?
O25 P6 O12 C44 -35.6(7) . . . . ?
O25 P6 C57 C114 141.7(4) . . . . ?
O25 P6 C57 C110 -41.8(5) . . . . ?
C26 P5 O7 C58 -158.9(5) . . . . ?
C26 P5 O9 C39 155.3(5) . . . . ?
C26 C81 C89 C119 0.0 . . . . ?
C81 C26 C87 C90 0.0 . . . . ?
C81 C89 C119 C90 0.0 . . . . ?
C89 C119 C90 C87 0.0 . . . . ?
C119 C90 C87 C26 0.0 . . . . ?
C87 C26 C81 C89 0.0 . . . . ?
C27 C20 C33 C51 -1.6(11) . . . . ?
C27 C20 C33 C62 -177.4(7) . . . . ?
C27 C37 C44 O12 176.1(7) . . . . ?
C27 C37 C44 C51 0.4(13) . . . . ?
O28 P4 O4 C32 -28.8(6) . . . . ?
O28 P4 O8 C63 30.8(6) . . . . ?
O28 P4 C19 C84 38.5(5) . . . . ?
O28 P4 C19 C86 -134.8(4) . . . . ?
C29 C50 C62 C33 89.7(7) . . . . ?
C31 C43 C59 C22 -93.7(8) . . . . ?
C32 C18 C45 C38 88.0(8) . . . . ?
C32 C18 C49 C55 3.0(9) . . . . ?
C32 C18 C49 C56 178.6(6) . . . . ?
C32 C47 C53 C55 -0.1(10) . . . . ?
C32 C47 C53 C77 179.1(7) . . . . ?
C33 C20 C27 C37 2.8(11) . . . . ?
C33 C20 C27 C71 -178.6(7) . . . . ?
C33 C51 C56 C49 -94.6(8) . . . . ?
C34 C48 C64 C46 89.2(7) . . . . ?
C35 C46 C64 C48 -90.2(7) . . . . ?
O36 P5 O7 C58 -29.9(6) . . . . ?
O36 P5 O9 C39 29.0(6) . . . . ?
O36 P5 C26 C81 -35.8(4) . . . . ?
O36 P5 C26 C87 137.5(3) . . . . ?
C37 C44 C51 C33 0.8(12) . . . . ?
C37 C44 C51 C56 177.7(8) . . . . ?
C38 C50 C62 C33 -93.6(8) . . . . ?
C39 C17 C24 C42 -88.8(7) . . . . ?
C39 C17 C48 C34 1.3(9) . . . . ?
C39 C17 C48 C64 -176.8(5) . . . . ?
C39 C41 C54 C34 -3.4(10) . . . . ?
C39 C41 C54 C83 179.4(7) . . . . ?
O40 P3 O5 C31 32.5(6) . . . . ?
O40 P3 O14 C15 -32.6(6) . . . . ?
O40 P3 C65 C95 -47.4(4) . . . . ?
O40 P3 C65 C122 131.1(4) . . . . ?
C42 C43 C59 C22 94.9(7) . . . . ?
C42 C58 C67 C66 -174.5(7) . . . . ?
C42 C58 C67 C78 3.6(11) . . . . ?
C43 C31 C78 C67 1.3(11) . . . . ?
C43 C31 C78 C94 177.9(7) . . . . ?
C43 C42 C58 O7 -177.5(5) . . . . ?
C43 C42 C58 C67 -3.5(10) . . . . ?
C44 C51 C56 C49 88.7(9) . . . . ?
C45 C18 C32 O4 4.3(9) . . . . ?
C45 C18 C32 C47 177.1(6) . . . . ?
C45 C18 C49 C55 -173.8(6) . . . . ?
C45 C18 C49 C56 1.8(10) . . . . ?
C45 C38 C50 C29 174.4(6) . . . . ?
C45 C38 C50 C62 -2.3(10) . . . . ?
C45 C38 C63 C6 -170.8(6) . . . . ?
C45 C38 C63 O8 4.8(10) . . . . ?
C46 C22 C59 C43 -96.6(7) . . . . ?
C46 C35 C68 C61 0.5(10) . . . . ?
C46 C35 C68 C80 177.9(6) . . . . ?
C47 C53 C55 O11 -177.5(6) . . . . ?
C47 C53 C55 C49 3.6(11) . . . . ?
C48 C17 C24 C42 97.5(8) . . . . ?
C48 C17 C39 O9 175.7(5) . . . . ?
C48 C17 C39 C41 -5.1(9) . . . . ?
C48 C34 C54 C41 -0.1(11) . . . . ?
C48 C34 C54 C83 177.1(7) . . . . ?
C49 C18 C32 O4 -172.6(5) . . . . ?
C49 C18 C32 C47 0.1(10) . . . . ?
C49 C18 C45 C38 -95.2(8) . . . . ?
C50 C29 C73 C6 3.0(11) . . . . ?
C50 C29 C73 C30 -176.5(7) . . . . ?
C50 C38 C45 C18 93.5(8) . . . . ?
C50 C38 C63 C6 1.2(11) . . . . ?
C50 C38 C63 O8 176.8(6) . . . . ?
C51 C33 C62 C50 95.8(7) . . . . ?
C52 P1 O3 C29 -162.1(5) . . . . ?
C52 P1 O13 C20 161.7(6) . . . . ?
C52 C106 C96 C111 0.0 . . . . ?
C106 C52 C85 C112 0.0 . . . . ?
C106 C96 C111 C112 0.0 . . . . ?
C96 C111 C112 C85 0.0 . . . . ?
C111 C112 C85 C52 0.0 . . . . ?
C85 C52 C106 C96 0.0 . . . . ?
C54 C34 C48 C17 1.1(10) . . . . ?
C54 C34 C48 C64 179.2(6) . . . . ?
C55 C49 C56 C51 -89.3(7) . . . . ?
C56 C49 C55 O11 0.2(9) . . . . ?
C56 C49 C55 C53 179.1(7) . . . . ?
C57 P6 O11 C55 161.1(6) . . . . ?
C57 P6 O12 C44 -162.9(6) . . . . ?
C57 C114 C74 C118 0.0 . . . . ?
C114 C57 C110 C69 0.0 . . . . ?
C114 C74 C118 C69 0.0 . . . . ?
C74 C118 C69 C110 0.0 . . . . ?
C118 C69 C110 C57 0.0 . . . . ?
C110 C57 C114 C74 0.0 . . . . ?
C58 C42 C43 C31 2.1(9) . . . . ?
C58 C42 C43 C59 173.8(5) . . . . ?
C58 C67 C78 C31 -2.3(10) . . . . ?
C58 C67 C78 C94 -178.9(7) . . . . ?
C59 C22 C46 C35 -175.4(5) . . . . ?
C59 C22 C46 C64 -0.2(10) . . . . ?
C61 C15 C22 C46 0.9(9) . . . . ?
C61 C15 C22 C59 176.7(6) . . . . ?
C62 C33 C51 C44 175.5(6) . . . . ?
C62 C33 C51 C56 -1.5(10) . . . . ?
C63 C6 C73 C29 1.1(11) . . . . ?
C63 C6 C73 C30 -179.5(7) . . . . ?
C63 C38 C45 C18 -94.8(8) . . . . ?
C63 C38 C50 C29 2.7(10) . . . . ?
C63 C38 C50 C62 -174.0(6) . . . . ?
C65 P3 O5 C31 161.6(5) . . . . ?
C65 P3 O14 C15 -161.0(5) . . . . ?
C65 C95 C116 C60 0.0 . . . . ?
C95 C65 C122 C103 0.0 . . . . ?
C95 C116 C60 C103 0.0 . . . . ?
C116 C60 C103 C122 0.0 . . . . ?
C60 C103 C122 C65 0.0 . . . . ?
C122 C65 C95 C116 0.0 . . . . ?
C66 C67 C78 C31 175.7(7) . . . . ?
C66 C67 C78 C94 -0.9(12) . . . . ?
C68 C35 C46 C22 -1.0(9) . . . . ?
C68 C35 C46 C64 -176.4(6) . . . . ?
C70 C123 C105 C104 0.0 . . . . ?
C123 C70 C115 C76 0.0 . . . . ?
C123 C105 C104 P2 179.6(4) . . . . ?
C123 C105 C104 C76 0.0 . . . . ?
C105 C104 C76 C115 0.0 . . . . ?
C104 P2 O10 C34 -161.7(5) . . . . ?
C104 P2 O16 C35 163.2(5) . . . . ?
C104 C76 C115 C70 0.0 . . . . ?
C115 C70 C123 C105 0.0 . . . . ?
C71 C27 C37 C44 179.3(7) . . . . ?
C71 C27 C37 C82 -2.3(12) . . . . ?
C72 C6 C63 O8 0.9(10) . . . . ?
C72 C6 C63 C38 176.6(7) . . . . ?
C72 C6 C73 C29 -178.7(6) . . . . ?
C72 C6 C73 C30 0.7(12) . . . . ?
C73 C6 C63 O8 -178.8(6) . . . . ?
C73 C6 C63 C38 -3.2(11) . . . . ?
C73 C29 C50 C38 -4.9(10) . . . . ?
C73 C29 C50 C62 172.1(6) . . . . ?
C77 C53 C55 O11 3.3(10) . . . . ?
C77 C53 C55 C49 -175.6(7) . . . . ?
C78 C31 C43 C42 -1.2(11) . . . . ?
C78 C31 C43 C59 -173.1(7) . . . . ?
C79 C61 C68 C35 179.7(6) . . . . ?
C79 C61 C68 C80 2.4(11) . . . . ?
C82 C37 C44 O12 -2.3(12) . . . . ?
C82 C37 C44 C51 -177.9(8) . . . . ?
C97 C41 C54 C34 175.7(7) . . . . ?
C97 C41 C54 C83 -1.4(11) . . . . ?
C99 C47 C53 C55 -179.3(7) . . . . ?
C99 C47 C53 C77 -0.1(11) . . . . ?
Cl1 C10 C13 O1 80.7(10) . . . . ?
Cl1 C10 C13 C11 151.2(8) . . . . ?
Cl2 C12 C1 O2 77.8(9) . . . . ?
Cl2 C12 C1 C8 143.0(8) . . . . ?
O1 C11 C13 C10 -104.0(11) . . . . ?
O2 C8 C1 C12 -99.2(10) . . . . ?
C8 O2 C1 C12 113.8(9) . . . . ?
C11 O1 C13 C10 115.0(10) . . . . ?
O6 C5 C3 C2 -93.3(11) . . . . ?
O6 C3 C2 Cl3 86.4(12) . . . . ?
C5 O6 C3 C2 108.0(10) . . . . ?
C5 C3 C2 Cl3 147.8(10) . . . . ?
Cl4 C4 C14 O15 79.1(16) . . . . ?
Cl4 C4 C14 C9 139.0(15) . . . . ?
O15 C9 C14 C4 -106.1(12) . . . . ?
C9 O15 C14 C4 93.7(18) . . . . ?
Cl5 C4 C14 O15 -104.5(19) . . . . ?
Cl5 C4 C14 C9 -45(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7986(12)
2 0.2014(12)
