#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:44:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569960.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_1569960
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_formula_moiety         'C45 H39 O9 P3, 2(C9 H14 O)'
_chemical_formula_sum            'C63 H67 O11 P3'
_chemical_formula_weight         1093.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-08
_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                116.041(3)
_cell_angle_beta                 91.906(3)
_cell_angle_gamma                102.985(3)
_cell_formula_units_Z            4
_cell_length_a                   17.9616(9)
_cell_length_b                   18.1401(10)
_cell_length_c                   19.7987(11)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      3.26
_cell_volume                     5583.3(6)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73795
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.717
_diffrn_reflns_theta_min         2.512
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1484 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.7347.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1525
_refine_ls_number_reflns         20406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1077P)²+3.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16295
_reflns_number_total             20406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02995f2.cif
_cod_data_source_block           cu_jjm_347_0m
_cod_depositor_comments
'Adding full bibliography for 1569950--1569976.cif.'
_cod_original_cell_volume        5583.3(5)
_cod_database_code               1569960
_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   0.866
_shelx_estimated_absorpt_t_min   0.842
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H03Q)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C26)=
 Sof(O27)=1-FVAR(1)
 Sof(H03P)=Sof(C03J)=Sof(H03R)=Sof(H03S)=Sof(O03T)=Sof(C041)=Sof(C047)=
 Sof(H04I)=Sof(H04J)=Sof(C048)=Sof(H04K)=Sof(H04L)=Sof(H04M)=Sof(C04A)=
 Sof(H04N)=Sof(H04O)=Sof(H04P)=FVAR(1)
 Sof(HJ)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(O15)=Sof(C6)=1-FVAR(2)
 Sof(O02W)=Sof(H12)=Sof(C03V)=Sof(C03Y)=Sof(H03G)=Sof(H03J)=Sof(C042)=
 Sof(H04A)=Sof(H04B)=Sof(H04C)=Sof(C044)=Sof(H04D)=Sof(H04E)=Sof(C049)=
 Sof(H04F)=Sof(H04G)=Sof(H04H)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C010(H01A,H01B), C013(H01E,H01F), C015(H01G,H01H), C017(H01I,
 H01J), C01M(H01C,H01D), C034(H03T,H03U), C03J(H03R,H03S), C03M(H03Y,HK),
 C03X(H15,HN), C03Y(H03G,H03J), C040(H04Q,H04R), C044(H04D,H04E), C047(H04I,
 H04J), C4(H4A,H4B), C22(H22A,H22B), C5(H5A,H5B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C020(H020), C021(H021), C022(H022), C024(H024), C025(H025), C028(H028),
 C02C(H02D), C02F(H1), C02J(H02T), C02M(H02U), C02N(H4), C02O(H5), C02Q(H6),
 C02R(H7), C02T(H9), C02V(H02V), C02X(H12), C02X(HJ), C02Y(H11), C02Z(H02Z),
 C030(H030), C033(H033), C036(H036), C037(H037), C039(H039), C03C(H03P),
 C03C(H03Q), C03D(H03D), C03E(H03E), C03F(H03F), C03H(H03H), C03I(H03I),
 C03K(H03K), C03L(H03L), C03S(H03Z), C03U(H14)
3.c Idealised Me refined as rotating group:
 C029(H02W,H02X,H02Y), C02A(H02,H,HA), C02B(H02A,H02B,H02C), C02D(H02E,H02F,
 H02G), C02E(H02H,H02I,H02J), C02G(H02K,H02L,H02M), C02H(H02N,H02O,H02P),
 C02I(H02Q,H02R,H02S), C02K(H2,HB,HC), C02L(H3,HD,HE), C02S(H8,HF,HG), C02U(H10,
 HH,HI), C032(H03M,H03N,H03O), C03A(H03A,H03B,H03C), C03G(H03V,H03W,H03X),
 C03W(H03,HL,HM), C03Z(H13,HO,HP), C042(H04A,H04B,H04C), C043(H04S,H04T,H04U),
 C045(H04V,H04W,H04X), C046(H04Y,HQ,HR), C048(H04K,H04L,H04M), C049(H04F,H04G,
 H04H), C04A(H04N,H04O,H04P), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C2(H2A,H2B,H2C),
  C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.17526(3) 0.87945(4) 0.33516(4) 0.02888(14) Uani 1 1 d . . . . .
P002 P 0.15548(3) 0.67806(4) 0.57814(3) 0.02910(14) Uani 1 1 d . . . . .
P003 P 0.32553(4) 0.82840(4) -0.06778(3) 0.03050(15) Uani 1 1 d . . . . .
P004 P 0.32353(3) 0.62692(4) 0.17498(3) 0.02966(14) Uani 1 1 d . . . . .
P005 P -0.20553(4) 0.76385(4) 0.46193(4) 0.03358(15) Uani 1 1 d . . . . .
P006 P 0.68688(4) 0.72229(4) 0.01741(4) 0.03357(15) Uani 1 1 d . . . . .
O007 O 0.38336(10) 0.57160(11) 0.14297(10) 0.0309(4) Uani 1 1 d . . . . .
O008 O 0.11185(9) 0.93101(11) 0.36050(10) 0.0311(4) Uani 1 1 d . . . . .
O009 O 0.09123(10) 0.71162(11) 0.62794(10) 0.0316(4) Uani 1 1 d . . . . .
O00A O -0.16996(10) 0.77861(12) 0.54301(11) 0.0348(4) Uani 1 1 d . . . . .
O00B O 0.21957(9) 0.76249(11) 0.59436(10) 0.0327(4) Uani 1 1 d . . . . .
O00C O -0.16222(10) 0.84780(12) 0.45704(11) 0.0343(4) Uani 1 1 d . . . . .
O00D O 0.12536(10) 0.62087(12) 0.49778(10) 0.0367(4) Uani 1 1 d . . . . .
O00E O 0.64523(10) 0.63789(11) 0.02258(10) 0.0335(4) Uani 1 1 d . . . . .
O00F O 0.25670(10) 0.58912(12) 0.10389(10) 0.0330(4) Uani 1 1 d . . . . .
O00G O 0.26098(10) 0.74636(11) -0.07942(10) 0.0336(4) Uani 1 1 d . . . . .
O00H O 0.36100(11) 0.88671(12) 0.01099(10) 0.0375(4) Uani 1 1 d . . . . .
O00I O 0.23651(9) 0.91990(11) 0.41089(10) 0.0321(4) Uani 1 1 d . . . . .
O00J O 0.35669(11) 0.71892(12) 0.20728(10) 0.0366(4) Uani 1 1 d . . . . .
O00K O 0.38555(10) 0.79095(11) -0.12205(10) 0.0327(4) Uani 1 1 d . . . . .
O00L O 0.64734(10) 0.70798(12) -0.06197(11) 0.0363(4) Uani 1 1 d . . . . .
O00M O 0.14490(10) 0.78698(11) 0.30227(10) 0.0355(4) Uani 1 1 d . . . . .
O00N O 0.68518(12) 0.80149(13) 0.08278(12) 0.0436(4) Uani 1 1 d . . . . .
O00O O -0.20262(12) 0.68432(13) 0.39784(12) 0.0461(5) Uani 1 1 d . . . . .
C00P C 0.43917(13) 0.58740(14) 0.03962(13) 0.0265(5) Uani 1 1 d . . . . .
C00Q C 0.12456(13) 0.94996(15) 0.50972(14) 0.0286(5) Uani 1 1 d . . . . .
H00A H 0.1554 0.9943 0.4980 0.034 Uiso 1 1 calc R U . . .
H00B H 0.1148 0.9788 0.5628 0.034 Uiso 1 1 calc R U . . .
C00R C 0.44869(14) 0.59865(15) 0.11414(13) 0.0280(5) Uani 1 1 d . . . . .
C00S C 0.04373(13) 0.89974(15) 0.38350(14) 0.0284(5) Uani 1 1 d . . . . .
C00T C 0.44076(14) 0.69752(16) -0.09176(13) 0.0291(5) Uani 1 1 d . . . . .
C00U C 0.03626(13) 0.79988(16) 0.59011(13) 0.0281(5) Uani 1 1 d . . . . .
C00V C -0.02351(13) 0.88801(15) 0.48204(14) 0.0275(5) Uani 1 1 d . . . . .
C00W C -0.10986(14) 0.68322(17) 0.56201(14) 0.0319(5) Uani 1 1 d . . . . .
C00X C 0.16817(13) 0.84899(15) 0.55158(13) 0.0278(5) Uani 1 1 d . . . . .
C00Y C -0.09089(13) 0.85856(16) 0.43049(15) 0.0303(5) Uani 1 1 d . . . . .
C00Z C 0.21990(13) 0.79979(15) 0.54584(14) 0.0295(5) Uani 1 1 d . . . . .
C010 C -0.02931(14) 0.89752(16) 0.56199(14) 0.0302(5) Uani 1 1 d . . . . .
H01A H 0.0152 0.9437 0.5975 0.036 Uiso 1 1 calc R U . . .
H01B H -0.0770 0.9147 0.5779 0.036 Uiso 1 1 calc R U . . .
C011 C -0.09352(14) 0.84626(16) 0.35588(15) 0.0332(5) Uani 1 1 d . . . . .
C012 C 0.02710(14) 0.72589(16) 0.59762(13) 0.0300(5) Uani 1 1 d . . . . .
C013 C 0.35975(14) 0.63925(16) -0.10794(13) 0.0304(5) Uani 1 1 d . . . . .
H01E H 0.3639 0.5801 -0.1279 0.036 Uiso 1 1 calc R U . . .
H01F H 0.3295 0.6424 -0.1489 0.036 Uiso 1 1 calc R U . . .
C014 C 0.04704(13) 0.91017(14) 0.45758(14) 0.0268(5) Uani 1 1 d . . . . .
C015 C 0.50571(14) 0.59436(15) -0.07166(13) 0.0297(5) Uani 1 1 d . . . . .
H01G H 0.5506 0.5738 -0.0923 0.036 Uiso 1 1 calc R U . . .
H01H H 0.4583 0.5504 -0.1038 0.036 Uiso 1 1 calc R U . . .
C016 C -0.04353(14) 0.66602(16) 0.58359(14) 0.0310(5) Uani 1 1 d . . . . .
C017 C 0.35849(13) 0.55203(15) -0.00540(13) 0.0283(5) Uani 1 1 d . . . . .
H01I H 0.3287 0.5093 0.0087 0.034 Uiso 1 1 calc R U . . .
H01J H 0.3628 0.5218 -0.0600 0.034 Uiso 1 1 calc R U . . .
C018 C 0.20111(15) 0.63580(17) 0.62859(14) 0.0330(5) Uani 1 1 d . . . . .
C019 C 0.52133(15) 0.82965(17) -0.08723(14) 0.0321(5) Uani 1 1 d . . . . .
C01A C 0.57745(14) 0.63079(16) 0.05529(14) 0.0304(5) Uani 1 1 d . . . . .
C01B C 0.50680(14) 0.60477(15) 0.00912(14) 0.0289(5) Uani 1 1 d . . . . .
C01C C 0.26373(13) 0.70834(16) -0.03169(14) 0.0312(5) Uani 1 1 d . . . . .
C01D C 0.45052(14) 0.77275(16) -0.09742(13) 0.0296(5) Uani 1 1 d . . . . .
C01E C 0.51905(15) 0.62876(16) 0.16108(14) 0.0319(5) Uani 1 1 d . . . . .
C01F C 0.31383(13) 0.65671(15) -0.04165(13) 0.0291(5) Uani 1 1 d . . . . .
C01G C 0.31222(13) 0.61620(15) 0.00466(14) 0.0288(5) Uani 1 1 d . . . . .
C01H C -0.03069(14) 0.81683(16) 0.56840(13) 0.0287(5) Uani 1 1 d . . . . .
C01I C -0.29793(15) 0.7810(2) 0.47896(17) 0.0390(6) Uani 1 1 d . . . . .
C01J C -0.10121(14) 0.75765(17) 0.55559(14) 0.0312(5) Uani 1 1 d . . . . .
C01K C -0.02338(15) 0.86680(16) 0.33093(15) 0.0325(5) Uani 1 1 d . . . . .
C01L C 0.17312(13) 0.88940(15) 0.50507(14) 0.0281(5) Uani 1 1 d . . . . .
C01M C 0.11601(13) 0.86266(15) 0.61261(13) 0.0294(5) Uani 1 1 d . . . . .
H01C H 0.1089 0.9206 0.6309 0.035 Uiso 1 1 calc R U . . .
H01D H 0.1434 0.8612 0.6560 0.035 Uiso 1 1 calc R U . . .
C01N C 0.58819(15) 0.80769(17) -0.07311(14) 0.0328(5) Uani 1 1 d . . . . .
C01O C 0.21094(14) 0.72001(17) 0.01939(15) 0.0337(5) Uani 1 1 d . . . . .
C01P C 0.27591(13) 0.78963(16) 0.49806(15) 0.0324(5) Uani 1 1 d . . . . .
C01Q C 0.22345(14) 0.92034(17) 0.27660(15) 0.0332(5) Uani 1 1 d . . . . .
C01R C 0.28214(13) 0.83155(17) 0.45369(15) 0.0325(5) Uani 1 1 d . . . . .
C01S C 0.26049(14) 0.62962(16) 0.05714(14) 0.0307(5) Uani 1 1 d . . . . .
C01T C 0.27782(15) 0.87044(17) -0.11739(15) 0.0348(5) Uani 1 1 d . . . . .
C01U C 0.58617(14) 0.64464(16) 0.13019(15) 0.0322(5) Uani 1 1 d . . . . .
C01V C 0.57875(15) 0.73211(17) -0.06883(14) 0.0320(5) Uani 1 1 d . . . . .
C01W C 0.22904(13) 0.87832(16) 0.45657(14) 0.0300(5) Uani 1 1 d . . . . .
C01X C 0.20763(14) 0.67756(17) 0.06371(15) 0.0336(5) Uani 1 1 d . . . . .
C01Y C 0.50820(14) 0.67604(16) -0.07682(13) 0.0292(5) Uani 1 1 d . . . . .
C01Z C 0.28103(14) 0.58723(17) 0.23661(14) 0.0323(5) Uani 1 1 d . . . . .
C020 C 0.27229(16) 0.67915(19) 0.67497(15) 0.0392(6) Uani 1 1 d . . . . .
H020 H 0.2965 0.7359 0.6848 0.047 Uiso 1 1 calc R U . . .
C021 C 0.22137(16) 0.6194(2) 0.27279(17) 0.0417(6) Uani 1 1 d . . . . .
H021 H 0.2015 0.6572 0.2607 0.050 Uiso 1 1 calc R U . . .
C022 C 0.16535(17) 0.55345(19) 0.61611(16) 0.0421(6) Uani 1 1 d . . . . .
H022 H 0.1162 0.5242 0.5853 0.050 Uiso 1 1 calc R U . . .
C023 C -0.02110(17) 0.5979(2) 0.29729(19) 0.0480(7) Uani 1 1 d . . . . .
C024 C 0.30972(17) 0.53246(19) 0.25532(17) 0.0417(6) Uani 1 1 d . . . . .
H024 H 0.3507 0.5111 0.2317 0.050 Uiso 1 1 calc R U . . .
C025 C 0.27943(15) 0.88237(19) 0.23876(17) 0.0411(6) Uani 1 1 d . . . . .
H025 H 0.2932 0.8394 0.2475 0.049 Uiso 1 1 calc R U . . .
C026 C 0.77945(15) 0.70570(19) -0.00243(16) 0.0373(6) Uani 1 1 d . . . . .
C027 C 0.47410(16) 1.10078(19) 0.80884(17) 0.0421(6) Uani 1 1 d . . . . .
C028 C 0.30749(18) 0.6385(2) 0.70666(16) 0.0467(7) Uani 1 1 d . . . . .
H028 H 0.3562 0.6678 0.7383 0.056 Uiso 1 1 calc R U . . .
C029 C 0.66561(16) 0.6749(2) 0.17539(17) 0.0445(7) Uani 1 1 d . . . . .
H02W H 0.7040 0.6650 0.1407 0.067 Uiso 1 1 calc R U . . .
H02X H 0.6676 0.6435 0.2047 0.067 Uiso 1 1 calc R U . . .
H02Y H 0.6768 0.7359 0.2102 0.067 Uiso 1 1 calc R U . . .
C02A C 0.66834(16) 0.8612(2) -0.06605(18) 0.0435(6) Uani 1 1 d . . . . .
H02 H 0.6913 0.8320 -0.1113 0.065 Uiso 1 1 calc R U . . .
H H 0.7004 0.8698 -0.0208 0.065 Uiso 1 1 calc R U . . .
HA H 0.6654 0.9165 -0.0615 0.065 Uiso 1 1 calc R U . . .
C02B C -0.18963(15) 0.62565(19) 0.54958(17) 0.0398(6) Uani 1 1 d . . . . .
H02A H -0.1857 0.5684 0.5379 0.060 Uiso 1 1 calc R U . . .
H02B H -0.2216 0.6230 0.5070 0.060 Uiso 1 1 calc R U . . .
H02C H -0.2134 0.6482 0.5957 0.060 Uiso 1 1 calc R U . . .
C02C C 0.20438(17) 0.9832(2) 0.26366(18) 0.0448(7) Uani 1 1 d . . . . .
H02D H 0.1662 1.0090 0.2889 0.054 Uiso 1 1 calc R U . . .
C02D C 0.32887(15) 0.7362(2) 0.49882(18) 0.0415(6) Uani 1 1 d . . . . .
H02E H 0.3567 0.7240 0.4551 0.062 Uiso 1 1 calc R U . . .
H02F H 0.2983 0.6825 0.4960 0.062 Uiso 1 1 calc R U . . .
H02G H 0.3660 0.7671 0.5459 0.062 Uiso 1 1 calc R U . . .
C02E C -0.01947(16) 0.8562(2) 0.25147(16) 0.0434(6) Uani 1 1 d . . . . .
H02H H -0.0240 0.9083 0.2498 0.065 Uiso 1 1 calc R U . . .
H02I H -0.0619 0.8081 0.2163 0.065 Uiso 1 1 calc R U . . .
H02J H 0.0300 0.8454 0.2366 0.065 Uiso 1 1 calc R U . . .
C02F C 0.31534(18) 0.95068(19) -0.10913(18) 0.0449(7) Uani 1 1 d . . . . .
H1 H 0.3656 0.9791 -0.0806 0.054 Uiso 1 1 calc R U . . .
C02G C -0.04491(16) 0.58921(19) 0.59518(19) 0.0432(6) Uani 1 1 d . . . . .
H02K H -0.0241 0.6076 0.6481 0.065 Uiso 1 1 calc R U . . .
H02L H -0.0133 0.5560 0.5613 0.065 Uiso 1 1 calc R U . . .
H02M H -0.0982 0.5540 0.5837 0.065 Uiso 1 1 calc R U . . .
C02H C 0.34445(16) 0.8300(2) 0.40415(18) 0.0432(6) Uani 1 1 d . . . . .
H02N H 0.3927 0.8318 0.4301 0.065 Uiso 1 1 calc R U . . .
H02O H 0.3523 0.8794 0.3944 0.065 Uiso 1 1 calc R U . . .
H02P H 0.3288 0.7777 0.3558 0.065 Uiso 1 1 calc R U . . .
C02I C -0.16975(16) 0.8133(2) 0.30501(18) 0.0466(7) Uani 1 1 d . . . . .
H02Q H -0.1791 0.7521 0.2719 0.070 Uiso 1 1 calc R U . . .
H02R H -0.1687 0.8429 0.2738 0.070 Uiso 1 1 calc R U . . .
H02S H -0.2112 0.8232 0.3362 0.070 Uiso 1 1 calc R U . . .
C02J C -0.36413(17) 0.7166(2) 0.43526(19) 0.0508(8) Uani 1 1 d . . . . .
H02T H -0.3598 0.6641 0.3961 0.061 Uiso 1 1 calc R U . . .
C02K C 0.14774(17) 0.6792(2) 0.11523(19) 0.0467(7) Uani 1 1 d . . . . .
H2 H 0.1663 0.7293 0.1648 0.070 Uiso 1 1 calc R U . . .
HB H 0.1382 0.6275 0.1217 0.070 Uiso 1 1 calc R U . . .
HC H 0.0996 0.6819 0.0927 0.070 Uiso 1 1 calc R U . . .
C02L C 0.15777(17) 0.7753(2) 0.02325(18) 0.0444(6) Uani 1 1 d . . . . .
H3 H 0.1881 0.8296 0.0272 0.067 Uiso 1 1 calc R U . . .
HD H 0.1315 0.7860 0.0679 0.067 Uiso 1 1 calc R U . . .
HE H 0.1193 0.7462 -0.0229 0.067 Uiso 1 1 calc R U . . .
C02M C 0.2014(2) 0.5140(2) 0.64856(18) 0.0490(7) Uani 1 1 d . . . . .
H02U H 0.1769 0.4579 0.6402 0.059 Uiso 1 1 calc R U . . .
C02N C 0.20411(17) 0.8288(2) -0.15994(16) 0.0426(6) Uani 1 1 d . . . . .
H4 H 0.1780 0.7740 -0.1662 0.051 Uiso 1 1 calc R U . . .
C02O C 0.78660(17) 0.6320(2) -0.0628(2) 0.0529(8) Uani 1 1 d . . . . .
H5 H 0.7416 0.5896 -0.0944 0.064 Uiso 1 1 calc R U . . .
C02P C 0.44274(19) 0.5883(2) 0.5856(2) 0.0508(7) Uani 1 1 d . . . . .
C02Q C 0.84502(18) 0.7669(2) 0.04546(19) 0.0501(7) Uani 1 1 d . . . . .
H6 H 0.8407 0.8172 0.0875 0.060 Uiso 1 1 calc R U . . .
C02R C 0.2791(2) 0.9891(2) -0.14276(19) 0.0505(7) Uani 1 1 d . . . . .
H7 H 0.3048 1.0436 -0.1375 0.061 Uiso 1 1 calc R U . . .
C02S C 0.52179(16) 0.6424(2) 0.24191(15) 0.0423(6) Uani 1 1 d . . . . .
H8 H 0.5238 0.5896 0.2435 0.063 Uiso 1 1 calc R U . . .
HF H 0.4755 0.6586 0.2616 0.063 Uiso 1 1 calc R U . . .
HG H 0.5679 0.6878 0.2733 0.063 Uiso 1 1 calc R U . . .
C02T C 0.19138(17) 0.5959(2) 0.32633(18) 0.0501(7) Uani 1 1 d . . . . .
H9 H 0.1514 0.6181 0.3513 0.060 Uiso 1 1 calc R U . . .
C02U C 0.52276(16) 0.90916(18) -0.09420(17) 0.0406(6) Uani 1 1 d . . . . .
H10 H 0.4969 0.8938 -0.1447 0.061 Uiso 1 1 calc R U . . .
HH H 0.5765 0.9416 -0.0872 0.061 Uiso 1 1 calc R U . . .
HI H 0.4959 0.9439 -0.0552 0.061 Uiso 1 1 calc R U . . .
C02V C 0.2727(2) 0.5564(2) 0.69281(17) 0.0480(7) Uani 1 1 d . . . . .
H02V H 0.2981 0.5289 0.7139 0.058 Uiso 1 1 calc R U . . .
O02W O -0.0426(6) 0.3797(6) 0.1660(5) 0.085(2) Uani 0.700(6) 1 d . . P A 1
C02X C -0.01957(19) 0.5171(2) 0.2727(2) 0.0577(9) Uani 1 1 d . . . . .
H12 H -0.0053 0.4987 0.3082 0.069 Uiso 0.700(6) 1 calc R U P A 1
HJ H 0.0194 0.5095 0.3008 0.069 Uiso 0.300(6) 1 calc R U P A 2
C02Y C 0.2062(2) 0.9484(2) -0.18357(18) 0.0510(8) Uani 1 1 d . . . . .
H11 H 0.1810 0.9753 -0.2054 0.061 Uiso 1 1 calc R U . . .
C02Z C -0.30498(18) 0.8582(2) 0.5358(2) 0.0538(8) Uani 1 1 d . . . . .
H02Z H -0.2600 0.9025 0.5650 0.065 Uiso 1 1 calc R U . . .
C030 C 0.21962(19) 0.5402(2) 0.34330(19) 0.0536(8) Uani 1 1 d . . . . .
H030 H 0.1983 0.5234 0.3792 0.064 Uiso 1 1 calc R U . . .
C031 C 0.5647(2) 0.7000(2) 0.67026(18) 0.0521(7) Uani 1 1 d . . . . .
C032 C 0.5109(2) 1.1710(2) 0.88554(18) 0.0575(9) Uani 1 1 d . . . . .
H03M H 0.4712 1.1954 0.9133 0.086 Uiso 1 1 calc R U . . .
H03N H 0.5490 1.2152 0.8800 0.086 Uiso 1 1 calc R U . . .
H03O H 0.5366 1.1485 0.9138 0.086 Uiso 1 1 calc R U . . .
C033 C 0.16964(19) 0.8684(2) -0.19279(18) 0.0505(7) Uani 1 1 d . . . . .
H033 H 0.1198 0.8400 -0.2223 0.061 Uiso 1 1 calc R U . . .
C034 C 0.4885(2) 0.6807(2) 0.6226(2) 0.0527(8) Uani 1 1 d . . . . .
H03T H 0.4564 0.7155 0.6553 0.063 Uiso 1 1 calc R U . . .
H03U H 0.4988 0.6983 0.5823 0.063 Uiso 1 1 calc R U . . .
C035 C 0.40789(19) 1.0605(2) 0.67711(18) 0.0516(8) Uani 1 1 d . . . . .
C036 C 0.31449(17) 0.9077(2) 0.18867(19) 0.0513(8) Uani 1 1 d . . . . .
H036 H 0.3520 0.8814 0.1623 0.062 Uiso 1 1 calc R U . . .
C037 C 0.2788(2) 0.5091(2) 0.30824(19) 0.0512(7) Uani 1 1 d . . . . .
H037 H 0.2984 0.4713 0.3206 0.061 Uiso 1 1 calc R U . . .
O038 O 0.0197(2) 0.9643(3) 0.7711(3) 0.1132(14) Uani 1 1 d . . . . .
C039 C 0.2408(2) 1.0084(2) 0.2141(2) 0.0557(8) Uani 1 1 d . . . . .
H039 H 0.2278 1.0521 0.2058 0.067 Uiso 1 1 calc R U . . .
C03A C 0.0063(2) 0.6648(3) 0.37760(19) 0.0591(9) Uani 1 1 d . . . . .
H03A H 0.0257 0.6399 0.4073 0.089 Uiso 1 1 calc R U . . .
H03B H -0.0367 0.6874 0.3994 0.089 Uiso 1 1 calc R U . . .
H03C H 0.0479 0.7110 0.3788 0.089 Uiso 1 1 calc R U . . .
C03B C -0.09145(19) 0.5605(2) 0.16789(19) 0.0537(8) Uani 1 1 d . . . . .
C03C C 0.4741(2) 1.0202(2) 0.7872(2) 0.0621(10) Uani 1 1 d . . . . .
H03P H 0.5077 1.0095 0.8178 0.075 Uiso 0.641(7) 1 calc R U P B 1
H03Q H 0.4834 1.0005 0.8230 0.075 Uiso 0.359(7) 1 calc R U P B 2
C03D C 0.91708(19) 0.7528(3) 0.0305(2) 0.0628(10) Uani 1 1 d . . . . .
H03D H 0.9624 0.7941 0.0626 0.075 Uiso 1 1 calc R U . . .
C03E C -0.43654(19) 0.7301(3) 0.4497(3) 0.0717(13) Uani 1 1 d . . . . .
H03E H -0.4819 0.6866 0.4203 0.086 Uiso 1 1 calc R U . . .
C03F C 0.29546(19) 0.9710(2) 0.17663(19) 0.0534(8) Uani 1 1 d . . . . .
H03F H 0.3202 0.9886 0.1425 0.064 Uiso 1 1 calc R U . . .
C03G C 0.3810(2) 0.5605(3) 0.5202(2) 0.0715(11) Uani 1 1 d . . . . .
H03V H 0.4047 0.5646 0.4777 0.107 Uiso 1 1 calc R U . . .
H03W H 0.3457 0.5972 0.5359 0.107 Uiso 1 1 calc R U . . .
H03X H 0.3520 0.5014 0.5043 0.107 Uiso 1 1 calc R U . . .
C03H C 0.8588(2) 0.6197(3) -0.0774(2) 0.0650(10) Uani 1 1 d . . . . .
H03H H 0.8634 0.5699 -0.1199 0.078 Uiso 1 1 calc R U . . .
C03I C -0.3776(2) 0.8702(3) 0.5495(3) 0.0728(12) Uani 1 1 d . . . . .
H03I H -0.3825 0.9225 0.5885 0.087 Uiso 1 1 calc R U . . .
C03J C 0.4265(4) 1.1246(5) 0.7627(4) 0.0429(15) Uani 0.641(7) 1 d . . P B 1
H03R H 0.4542 1.1812 0.7684 0.051 Uiso 0.641(7) 1 calc R U P B 1
H03S H 0.3773 1.1296 0.7832 0.051 Uiso 0.641(7) 1 calc R U P B 1
C03K C 0.92344(19) 0.6796(3) -0.0304(2) 0.0620(9) Uani 1 1 d . . . . .
H03K H 0.9730 0.6708 -0.0397 0.074 Uiso 1 1 calc R U . . .
C03L C -0.4426(2) 0.8063(4) 0.5067(3) 0.0773(13) Uani 1 1 d . . . . .
H03L H -0.4923 0.8147 0.5164 0.093 Uiso 1 1 calc R U . . .
C03M C 0.5513(2) 0.6562(3) 0.7219(2) 0.0663(10) Uani 1 1 d . . . . .
H03Y H 0.6017 0.6645 0.7497 0.080 Uiso 1 1 calc R U . . .
HK H 0.5192 0.6841 0.7600 0.080 Uiso 1 1 calc R U . . .
C03N C -0.0966(2) 0.9587(3) 0.9116(2) 0.0706(11) Uani 1 1 d . . . . .
C03O C 0.5123(3) 0.5627(3) 0.6793(3) 0.0751(12) Uani 1 1 d . . . . .
C03P C -0.1009(2) 0.8064(2) 0.8141(2) 0.0573(8) Uani 1 1 d . . . . .
C03Q C -0.0282(2) 0.9352(3) 0.8015(3) 0.0703(11) Uani 1 1 d . . . . .
O03R O 0.5237(3) 0.5131(3) 0.7001(3) 0.1439(19) Uani 1 1 d . . . . .
C03S C 0.4554(2) 0.5353(3) 0.6117(3) 0.0666(10) Uani 1 1 d . . . . .
H03Z H 0.4266 0.4773 0.5857 0.080 Uiso 1 1 calc R U . . .
O03T O 0.4266(5) 0.8775(5) 0.7063(6) 0.108(3) Uani 0.641(7) 1 d . . P B 1
C03U C -0.0470(3) 0.9888(3) 0.8742(3) 0.0814(13) Uani 1 1 d . . . . .
H14 H -0.0232 1.0483 0.8969 0.098 Uiso 1 1 calc R U . . .
C03V C -0.0404(5) 0.4540(5) 0.1886(4) 0.0591(17) Uani 0.700(6) 1 d . . P A 1
C03W C 0.5962(3) 0.7959(3) 0.7197(3) 0.0882(14) Uani 1 1 d . . . . .
H03 H 0.5572 0.8183 0.7502 0.132 Uiso 1 1 calc R U . . .
HL H 0.6084 0.8236 0.6871 0.132 Uiso 1 1 calc R U . . .
HM H 0.6431 0.8075 0.7534 0.132 Uiso 1 1 calc R U . . .
C03X C -0.0772(3) 0.8454(3) 0.7617(3) 0.0802(12) Uani 1 1 d . . . . .
H15 H -0.0485 0.8102 0.7244 0.096 Uiso 1 1 calc R U . . .
HN H -0.1244 0.8436 0.7332 0.096 Uiso 1 1 calc R U . . .
C03Y C -0.0398(3) 0.6312(3) 0.2404(3) 0.0463(12) Uani 0.700(6) 1 d . . P A 1
H03G H -0.0660 0.6769 0.2649 0.056 Uiso 0.700(6) 1 calc R U P A 1
H03J H 0.0090 0.6560 0.2272 0.056 Uiso 0.700(6) 1 calc R U P A 1
C03Z C 0.6240(2) 0.6674(3) 0.6200(3) 0.0780(12) Uani 1 1 d . . . . .
H13 H 0.6307 0.6928 0.5852 0.117 Uiso 1 1 calc R U . . .
HO H 0.6061 0.6053 0.5906 0.117 Uiso 1 1 calc R U . . .
HP H 0.6735 0.6832 0.6519 0.117 Uiso 1 1 calc R U . . .
C040 C -0.1358(3) 0.8645(3) 0.8777(3) 0.0793(12) Uani 1 1 d . . . . .
H04Q H -0.1356 0.8476 0.9189 0.095 Uiso 1 1 calc R U . . .
H04R H -0.1905 0.8550 0.8584 0.095 Uiso 1 1 calc R U . . .
C041 C 0.4285(5) 0.9506(5) 0.7231(6) 0.066(2) Uani 0.641(7) 1 d . . P B 1
C042 C -0.1719(3) 0.5327(3) 0.1796(3) 0.0547(13) Uani 0.700(6) 1 d . . P A 1
H04A H -0.1922 0.5824 0.2046 0.082 Uiso 0.700(6) 1 calc R U P A 1
H04B H -0.1727 0.5041 0.2117 0.082 Uiso 0.700(6) 1 calc R U P A 1
H04C H -0.2039 0.4933 0.1303 0.082 Uiso 0.700(6) 1 calc R U P A 1
C043 C -0.0290(3) 0.7959(4) 0.8476(3) 0.0941(16) Uani 1 1 d . . . . .
H04S H 0.0099 0.8510 0.8728 0.141 Uiso 1 1 calc R U . . .
H04T H -0.0080 0.7551 0.8068 0.141 Uiso 1 1 calc R U . . .
H04U H -0.0424 0.7748 0.8847 0.141 Uiso 1 1 calc R U . . .
C044 C -0.0541(3) 0.4882(4) 0.1330(3) 0.0604(14) Uani 0.700(6) 1 d . . P A 1
H04D H -0.0042 0.5085 0.1186 0.073 Uiso 0.700(6) 1 calc R U P A 1
H04E H -0.0879 0.4419 0.0863 0.073 Uiso 0.700(6) 1 calc R U P A 1
C045 C -0.1186(4) 1.0152(5) 0.9862(3) 0.129(3) Uani 1 1 d . . . . .
H04V H -0.1733 1.0133 0.9787 0.194 Uiso 1 1 calc R U . . .
H04W H -0.0869 1.0738 1.0047 0.194 Uiso 1 1 calc R U . . .
H04X H -0.1097 0.9951 1.0235 0.194 Uiso 1 1 calc R U . . .
C046 C -0.1574(4) 0.7207(4) 0.7714(4) 0.132(3) Uani 1 1 d . . . . .
H04Y H -0.1326 0.6816 0.7335 0.198 Uiso 1 1 calc R U . . .
HQ H -0.2021 0.7258 0.7458 0.198 Uiso 1 1 calc R U . . .
HR H -0.1744 0.6985 0.8070 0.198 Uiso 1 1 calc R U . . .
C047 C 0.3763(3) 0.9706(4) 0.6752(4) 0.0646(18) Uani 0.641(7) 1 d . . P B 1
H04I H 0.3253 0.9680 0.6929 0.077 Uiso 0.641(7) 1 calc R U P B 1
H04J H 0.3682 0.9259 0.6218 0.077 Uiso 0.641(7) 1 calc R U P B 1
C048 C 0.3460(4) 1.0765(5) 0.6372(4) 0.076(2) Uani 0.641(7) 1 d . . P B 1
H04K H 0.3627 1.1344 0.6429 0.114 Uiso 0.641(7) 1 calc R U P B 1
H04L H 0.2986 1.0700 0.6595 0.114 Uiso 0.641(7) 1 calc R U P B 1
H04M H 0.3361 1.0355 0.5831 0.114 Uiso 0.641(7) 1 calc R U P B 1
C049 C -0.0960(4) 0.5988(5) 0.1090(4) 0.081(2) Uani 0.700(6) 1 d . . P A 1
H04F H -0.0439 0.6174 0.0988 0.121 Uiso 0.700(6) 1 calc R U P A 1
H04G H -0.1182 0.6474 0.1308 0.121 Uiso 0.700(6) 1 calc R U P A 1
H04H H -0.1286 0.5548 0.0614 0.121 Uiso 0.700(6) 1 calc R U P A 1
C04A C 0.4804(4) 1.0614(7) 0.6420(4) 0.090(3) Uani 0.641(7) 1 d . . P B 1
H04N H 0.5159 1.0423 0.6653 0.135 Uiso 0.641(7) 1 calc R U P B 1
H04O H 0.5049 1.1194 0.6505 0.135 Uiso 0.641(7) 1 calc R U P B 1
H04P H 0.4677 1.0232 0.5873 0.135 Uiso 0.641(7) 1 calc R U P B 1
C1 C 0.3259(5) 1.0322(7) 0.6848(7) 0.066(3) Uani 0.359(7) 1 d . . P B 2
H1A H 0.3053 1.0818 0.7091 0.099 Uiso 0.359(7) 1 calc R U P B 2
H1B H 0.3225 1.0024 0.7161 0.099 Uiso 0.359(7) 1 calc R U P B 2
H1C H 0.2958 0.9936 0.6344 0.099 Uiso 0.359(7) 1 calc R U P B 2
C4 C 0.4462(8) 0.9917(9) 0.6418(6) 0.076(4) Uani 0.359(7) 1 d . . P B 2
H4A H 0.4970 1.0143 0.6303 0.091 Uiso 0.359(7) 1 calc R U P B 2
H4B H 0.4142 0.9464 0.5936 0.091 Uiso 0.359(7) 1 calc R U P B 2
C9 C 0.4033(11) 1.1001(12) 0.6176(9) 0.108(6) Uani 0.359(7) 1 d . . P B 2
H9A H 0.4553 1.1177 0.6066 0.162 Uiso 0.359(7) 1 calc R U P B 2
H9B H 0.3822 1.1496 0.6402 0.162 Uiso 0.359(7) 1 calc R U P B 2
H9C H 0.3697 1.0568 0.5703 0.162 Uiso 0.359(7) 1 calc R U P B 2
C22 C 0.4575(8) 1.1316(8) 0.7493(8) 0.047(3) Uani 0.359(7) 1 d . . P B 2
H22A H 0.4311 1.1774 0.7717 0.056 Uiso 0.359(7) 1 calc R U P B 2
H22B H 0.5072 1.1557 0.7369 0.056 Uiso 0.359(7) 1 calc R U P B 2
C26 C 0.4570(11) 0.9562(10) 0.6946(8) 0.070(4) Uani 0.359(7) 1 d . . P B 2
O27 O 0.4577(8) 0.8818(8) 0.6715(9) 0.094(5) Uani 0.359(7) 1 d . . P B 2
C5 C -0.1182(6) 0.4611(8) 0.1690(8) 0.067(4) Uani 0.300(6) 1 d . . P A 2
H5A H -0.1686 0.4557 0.1877 0.081 Uiso 0.300(6) 1 calc R U P A 2
H5B H -0.1261 0.4157 0.1159 0.081 Uiso 0.300(6) 1 calc R U P A 2
C2 C -0.0210(9) 0.5628(15) 0.1377(9) 0.103(7) Uani 0.300(6) 1 d . . P A 2
H2A H 0.0091 0.5333 0.1544 0.155 Uiso 0.300(6) 1 calc R U P A 2
H2B H 0.0086 0.6221 0.1558 0.155 Uiso 0.300(6) 1 calc R U P A 2
H2C H -0.0320 0.5345 0.0820 0.155 Uiso 0.300(6) 1 calc R U P A 2
C3 C -0.1599(8) 0.5646(12) 0.1330(8) 0.085(5) Uani 0.300(6) 1 d . . P A 2
H3A H -0.1529 0.6217 0.1374 0.128 Uiso 0.300(6) 1 calc R U P A 2
H3B H -0.2034 0.5522 0.1584 0.128 Uiso 0.300(6) 1 calc R U P A 2
H3C H -0.1706 0.5226 0.0792 0.128 Uiso 0.300(6) 1 calc R U P A 2
C8 C -0.0762(8) 0.6174(9) 0.2589(7) 0.051(3) Uani 0.300(6) 1 d . . P A 2
H8A H -0.0580 0.6782 0.2710 0.061 Uiso 0.300(6) 1 calc R U P A 2
H8B H -0.1257 0.6094 0.2786 0.061 Uiso 0.300(6) 1 calc R U P A 2
O15 O -0.0586(15) 0.3729(16) 0.1967(17) 0.119(9) Uani 0.300(6) 1 d . . P A 2
C6 C -0.0632(9) 0.4448(13) 0.2156(15) 0.082(7) Uani 0.300(6) 1 d . . 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O008 P001 O00I 103.57(9) . . ?
O008 P001 C01Q 102.46(11) . . ?
O00I P001 C01Q 103.87(11) . . ?
O00M P001 O008 114.58(10) . . ?
O00M P001 O00I 113.62(10) . . ?
O00M P001 C01Q 117.10(12) . . ?
O009 P002 C018 103.53(10) . . ?
O00B P002 O009 104.03(10) . . ?
O00B P002 C018 102.35(11) . . ?
O00D P002 O009 113.78(10) . . ?
O00D P002 O00B 115.07(11) . . ?
O00D P002 C018 116.46(12) . . ?
O00G P003 O00K 103.98(10) . . ?
O00G P003 C01T 102.50(11) . . ?
O00H P003 O00G 115.32(11) . . ?
O00H P003 O00K 113.64(10) . . ?
O00H P003 C01T 116.85(12) . . ?
O00K P003 C01T 102.83(11) . . ?
O007 P004 O00F 103.64(9) . . ?
O007 P004 C01Z 102.03(11) . . ?
O00F P004 C01Z 103.88(11) . . ?
O00J P004 O007 114.69(10) . . ?
O00J P004 O00F 113.67(10) . . ?
O00J P004 C01Z 117.24(12) . . ?
O00A P005 O00C 104.09(10) . . ?
O00A P005 C01I 101.42(11) . . ?
O00C P005 C01I 101.47(11) . . ?
O00O P005 O00A 115.41(11) . . ?
O00O P005 O00C 114.95(12) . . ?
O00O P005 C01I 117.41(14) . . ?
O00E P006 C026 101.53(11) . . ?
O00L P006 O00E 103.73(10) . . ?
O00L P006 C026 102.47(11) . . ?
O00N P006 O00E 114.79(11) . . ?
O00N P006 O00L 115.26(11) . . ?
O00N P006 C026 117.08(13) . . ?
C00R O007 P004 122.62(15) . . ?
C00S O008 P001 121.82(15) . . ?
C012 O009 P002 121.85(15) . . ?
C01J O00A P005 123.21(16) . . ?
C00Z O00B P002 121.05(15) . . ?
C00Y O00C P005 123.91(15) . . ?
C01A O00E P006 122.24(15) . . ?
C01S O00F P004 118.29(15) . . ?
C01C O00G P003 121.91(15) . . ?
C01W O00I P001 117.69(15) . . ?
C01D O00K P003 123.20(15) . . ?
C01V O00L P006 121.92(16) . . ?
C00R C00P C017 119.1(2) . . ?
C00R C00P C01B 117.0(2) . . ?
C01B C00P C017 123.7(2) . . ?
H00A C00Q H00B 107.4 . . ?
C014 C00Q H00A 108.2 . . ?
C014 C00Q H00B 108.2 . . ?
C01L C00Q H00A 108.2 . . ?
C01L C00Q H00B 108.2 . . ?
C01L C00Q C014 116.31(19) . . ?
C00P C00R O007 118.5(2) . . ?
C01E C00R O007 116.2(2) . . ?
C01E C00R C00P 125.1(2) . . ?
C014 C00S O008 118.5(2) . . ?
C014 C00S C01K 125.3(2) . . ?
C01K C00S O008 116.0(2) . . ?
C01D C00T C013 119.3(2) . . ?
C01D C00T C01Y 117.3(2) . . ?
C01Y C00T C013 123.1(2) . . ?
C012 C00U C01H 117.5(2) . . ?
C012 C00U C01M 119.4(2) . . ?
C01H C00U C01M 122.9(2) . . ?
C00Y C00V C010 119.3(2) . . ?
C00Y C00V C014 117.4(2) . . ?
C014 C00V C010 123.3(2) . . ?
C016 C00W C02B 121.9(2) . . ?
C01J C00W C016 118.0(2) . . ?
C01J C00W C02B 120.0(2) . . ?
C00Z C00X C01M 118.7(2) . . ?
C01L C00X C00Z 117.2(2) . . ?
C01L C00X C01M 123.8(2) . . ?
C00V C00Y O00C 118.2(2) . . ?
C011 C00Y O00C 116.6(2) . . ?
C011 C00Y C00V 125.0(2) . . ?
O00B C00Z C00X 118.8(2) . . ?
C01P C00Z O00B 116.7(2) . . ?
C01P C00Z C00X 124.4(2) . . ?
C00V C010 H01A 108.8 . . ?
C00V C010 H01B 108.8 . . ?
H01A C010 H01B 107.7 . . ?
C01H C010 C00V 113.59(19) . . ?
C01H C010 H01A 108.8 . . ?
C01H C010 H01B 108.8 . . ?
C00Y C011 C01K 117.8(2) . . ?
C00Y C011 C02I 120.3(2) . . ?
C01K C011 C02I 121.9(2) . . ?
C00U C012 O009 119.2(2) . . ?
C00U C012 C016 125.0(2) . . ?
C016 C012 O009 115.5(2) . . ?
C00T C013 H01E 108.0 . . ?
C00T C013 H01F 108.0 . . ?
C00T C013 C01F 117.18(19) . . ?
H01E C013 H01F 107.2 . . ?
C01F C013 H01E 108.0 . . ?
C01F C013 H01F 108.0 . . ?
C00S C014 C00Q 119.5(2) . . ?
C00S C014 C00V 117.3(2) . . ?
C00V C014 C00Q 123.1(2) . . ?
H01G C015 H01H 107.7 . . ?
C01B C015 H01G 108.9 . . ?
C01B C015 H01H 108.9 . . ?
C01Y C015 H01G 108.9 . . ?
C01Y C015 H01H 108.9 . . ?
C01Y C015 C01B 113.52(19) . . ?
C00W C016 C012 117.2(2) . . ?
C00W C016 C02G 123.5(2) . . ?
C012 C016 C02G 119.2(2) . . ?
C00P C017 H01I 108.1 . . ?
C00P C017 H01J 108.1 . . ?
C00P C017 C01G 116.59(19) . . ?
H01I C017 H01J 107.3 . . ?
C01G C017 H01I 108.1 . . ?
C01G C017 H01J 108.1 . . ?
C020 C018 P002 122.7(2) . . ?
C020 C018 C022 119.8(2) . . ?
C022 C018 P002 117.3(2) . . ?
C01D C019 C01N 117.4(2) . . ?
C01D C019 C02U 119.1(2) . . ?
C01N C019 C02U 123.5(2) . . ?
C01B C01A O00E 118.1(2) . . ?
C01U C01A O00E 116.8(2) . . ?
C01U C01A C01B 125.0(2) . . ?
C00P C01B C015 123.0(2) . . ?
C01A C01B C00P 117.5(2) . . ?
C01A C01B C015 119.4(2) . . ?
C01F C01C O00G 119.2(2) . . ?
C01O C01C O00G 116.3(2) . . ?
C01O C01C C01F 124.3(2) . . ?
C00T C01D O00K 119.1(2) . . ?
C00T C01D C019 125.1(2) . . ?
C019 C01D O00K 115.6(2) . . ?
C00R C01E C01U 117.6(2) . . ?
C00R C01E C02S 120.3(2) . . ?
C01U C01E C02S 122.0(2) . . ?
C01C C01F C013 118.4(2) . . ?
C01C C01F C01G 117.7(2) . . ?
C01G C01F C013 123.6(2) . . ?
C01F C01G C017 122.8(2) . . ?
C01S C01G C017 119.1(2) . . ?
C01S C01G C01F 117.9(2) . . ?
C00U C01H C010 122.8(2) . . ?
C01J C01H C00U 117.4(2) . . ?
C01J C01H C010 119.7(2) . . ?
C02J C01I P005 119.6(3) . . ?
C02Z C01I P005 120.6(2) . . ?
C02Z C01I C02J 119.8(3) . . ?
C00W C01J O00A 116.6(2) . . ?
C00W C01J C01H 124.8(2) . . ?
C01H C01J O00A 118.2(2) . . ?
C00S C01K C011 117.2(2) . . ?
C00S C01K C02E 120.5(2) . . ?
C011 C01K C02E 122.3(2) . . ?
C00X C01L C00Q 122.7(2) . . ?
C01W C01L C00Q 119.0(2) . . ?
C01W C01L C00X 118.2(2) . . ?
C00U C01M H01C 108.0 . . ?
C00U C01M H01D 108.0 . . ?
C00X C01M C00U 117.11(19) . . ?
C00X C01M H01C 108.0 . . ?
C00X C01M H01D 108.0 . . ?
H01C C01M H01D 107.3 . . ?
C019 C01N C02A 122.4(2) . . ?
C01V C01N C019 117.7(2) . . ?
C01V C01N C02A 119.8(2) . . ?
C01C C01O C01X 118.0(2) . . ?
C01C C01O C02L 119.5(2) . . ?
C01X C01O C02L 122.5(2) . . ?
C00Z C01P C02D 118.7(2) . . ?
C01R C01P C00Z 118.3(2) . . ?
C01R C01P C02D 122.9(2) . . ?
C025 C01Q P001 117.4(2) . . ?
C02C C01Q P001 123.0(2) . . ?
C02C C01Q C025 119.5(3) . . ?
C01P C01R C01W 118.0(2) . . ?
C01P C01R C02H 122.6(2) . . ?
C01W C01R C02H 119.3(2) . . ?
C01G C01S O00F 119.4(2) . . ?
C01G C01S C01X 123.9(2) . . ?
C01X C01S O00F 116.5(2) . . ?
C02F C01T P003 117.2(2) . . ?
C02F C01T C02N 119.7(2) . . ?
C02N C01T P003 123.0(2) . . ?
C01A C01U C01E 117.6(2) . . ?
C01A C01U C029 120.4(2) . . ?
C01E C01U C029 122.0(2) . . ?
C01N C01V O00L 116.0(2) . . ?
C01N C01V C01Y 125.3(2) . . ?
C01Y C01V O00L 118.4(2) . . ?
C01L C01W O00I 119.3(2) . . ?
C01L C01W C01R 123.8(2) . . ?
C01R C01W O00I 116.8(2) . . ?
C01O C01X C01S 118.0(2) . . ?
C01O C01X C02K 122.2(2) . . ?
C01S C01X C02K 119.7(2) . . ?
C00T C01Y C015 122.7(2) . . ?
C01V C01Y C00T 117.1(2) . . ?
C01V C01Y C015 120.2(2) . . ?
C021 C01Z P004 118.0(2) . . ?
C024 C01Z P004 122.3(2) . . ?
C024 C01Z C021 119.4(2) . . ?
C018 C020 H020 120.4 . . ?
C028 C020 C018 119.2(3) . . ?
C028 C020 H020 120.4 . . ?
C01Z C021 H021 120.1 . . ?
C02T C021 C01Z 119.8(3) . . ?
C02T C021 H021 120.1 . . ?
C018 C022 H022 119.9 . . ?
C02M C022 C018 120.1(3) . . ?
C02M C022 H022 119.9 . . ?
C02X C023 C03A 123.4(3) . . ?
C02X C023 C03Y 120.8(3) . . ?
C02X C023 C8 119.5(6) . . ?
C03A C023 C03Y 115.1(3) . . ?
C8 C023 C03A 112.5(5) . . ?
C01Z C024 H024 119.9 . . ?
C037 C024 C01Z 120.2(3) . . ?
C037 C024 H024 119.9 . . ?
C01Q C025 H025 120.2 . . ?
C036 C025 C01Q 119.6(3) . . ?
C036 C025 H025 120.2 . . ?
C02O C026 P006 121.1(2) . . ?
C02O C026 C02Q 120.0(3) . . ?
C02Q C026 P006 118.9(2) . . ?
C032 C027 C22 114.0(5) . . ?
C03C C027 C032 122.8(3) . . ?
C03C C027 C03J 121.6(4) . . ?
C03C C027 C22 120.9(6) . . ?
C03J C027 C032 114.9(4) . . ?
C020 C028 H028 119.6 . . ?
C02V C028 C020 120.9(3) . . ?
C02V C028 H028 119.6 . . ?
C01U C029 H02W 109.5 . . ?
C01U C029 H02X 109.5 . . ?
C01U C029 H02Y 109.5 . . ?
H02W C029 H02X 109.5 . . ?
H02W C029 H02Y 109.5 . . ?
H02X C029 H02Y 109.5 . . ?
C01N C02A H02 109.5 . . ?
C01N C02A H 109.5 . . ?
C01N C02A HA 109.5 . . ?
H02 C02A H 109.5 . . ?
H02 C02A HA 109.5 . . ?
H C02A HA 109.5 . . ?
C00W C02B H02A 109.5 . . ?
C00W C02B H02B 109.5 . . ?
C00W C02B H02C 109.5 . . ?
H02A C02B H02B 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C01Q C02C H02D 120.0 . . ?
C039 C02C C01Q 120.0(3) . . ?
C039 C02C H02D 120.0 . . ?
C01P C02D H02E 109.5 . . ?
C01P C02D H02F 109.5 . . ?
C01P C02D H02G 109.5 . . ?
H02E C02D H02F 109.5 . . ?
H02E C02D H02G 109.5 . . ?
H02F C02D H02G 109.5 . . ?
C01K C02E H02H 109.5 . . ?
C01K C02E H02I 109.5 . . ?
C01K C02E H02J 109.5 . . ?
H02H C02E H02I 109.5 . . ?
H02H C02E H02J 109.5 . . ?
H02I C02E H02J 109.5 . . ?
C01T C02F H1 120.0 . . ?
C02R C02F C01T 119.9(3) . . ?
C02R C02F H1 120.0 . . ?
C016 C02G H02K 109.5 . . ?
C016 C02G H02L 109.5 . . ?
C016 C02G H02M 109.5 . . ?
H02K C02G H02L 109.5 . . ?
H02K C02G H02M 109.5 . . ?
H02L C02G H02M 109.5 . . ?
C01R C02H H02N 109.5 . . ?
C01R C02H H02O 109.5 . . ?
C01R C02H H02P 109.5 . . ?
H02N C02H H02O 109.5 . . ?
H02N C02H H02P 109.5 . . ?
H02O C02H H02P 109.5 . . ?
C011 C02I H02Q 109.5 . . ?
C011 C02I H02R 109.5 . . ?
C011 C02I H02S 109.5 . . ?
H02Q C02I H02R 109.5 . . ?
H02Q C02I H02S 109.5 . . ?
H02R C02I H02S 109.5 . . ?
C01I C02J H02T 120.4 . . ?
C03E C02J C01I 119.3(4) . . ?
C03E C02J H02T 120.4 . . ?
C01X C02K H2 109.5 . . ?
C01X C02K HB 109.5 . . ?
C01X C02K HC 109.5 . . ?
H2 C02K HB 109.5 . . ?
H2 C02K HC 109.5 . . ?
HB C02K HC 109.5 . . ?
C01O C02L H3 109.5 . . ?
C01O C02L HD 109.5 . . ?
C01O C02L HE 109.5 . . ?
H3 C02L HD 109.5 . . ?
H3 C02L HE 109.5 . . ?
HD C02L HE 109.5 . . ?
C022 C02M H02U 120.1 . . ?
C02V C02M C022 119.8(3) . . ?
C02V C02M H02U 120.1 . . ?
C01T C02N H4 120.4 . . ?
C033 C02N C01T 119.1(3) . . ?
C033 C02N H4 120.4 . . ?
C026 C02O H5 119.7 . . ?
C03H C02O C026 120.5(3) . . ?
C03H C02O H5 119.7 . . ?
C03G C02P C034 116.8(3) . . ?
C03S C02P C034 121.3(3) . . ?
C03S C02P C03G 121.9(4) . . ?
C026 C02Q H6 120.7 . . ?
C026 C02Q C03D 118.6(3) . . ?
C03D C02Q H6 120.7 . . ?
C02F C02R H7 119.9 . . ?
C02Y C02R C02F 120.1(3) . . ?
C02Y C02R H7 119.9 . . ?
C01E C02S H8 109.5 . . ?
C01E C02S HF 109.5 . . ?
C01E C02S HG 109.5 . . ?
H8 C02S HF 109.5 . . ?
H8 C02S HG 109.5 . . ?
HF C02S HG 109.5 . . ?
C021 C02T H9 119.9 . . ?
C030 C02T C021 120.1(3) . . ?
C030 C02T H9 119.9 . . ?
C019 C02U H10 109.5 . . ?
C019 C02U HH 109.5 . . ?
C019 C02U HI 109.5 . . ?
H10 C02U HH 109.5 . . ?
H10 C02U HI 109.5 . . ?
HH C02U HI 109.5 . . ?
C028 C02V H02V 119.9 . . ?
C02M C02V C028 120.2(3) . . ?
C02M C02V H02V 119.9 . . ?
C023 C02X H12 119.6 . . ?
C023 C02X HJ 114.3 . . ?
C023 C02X C03V 120.9(4) . . ?
C023 C02X C6 131.5(11) . . ?
C03V C02X H12 119.6 . . ?
C6 C02X HJ 114.3 . . ?
C02R C02Y H11 120.0 . . ?
C02R C02Y C033 119.9(3) . . ?
C033 C02Y H11 120.0 . . ?
C01I C02Z H02Z 120.0 . . ?
C03I C02Z C01I 120.0(3) . . ?
C03I C02Z H02Z 120.0 . . ?
C02T C030 H030 119.9 . . ?
C02T C030 C037 120.2(3) . . ?
C037 C030 H030 119.9 . . ?
C034 C031 C03M 108.8(3) . . ?
C034 C031 C03W 110.1(3) . . ?
C034 C031 C03Z 110.9(3) . . ?
C03W C031 C03M 109.2(3) . . ?
C03Z C031 C03M 109.2(3) . . ?
C03Z C031 C03W 108.7(4) . . ?
C027 C032 H03M 109.5 . . ?
C027 C032 H03N 109.5 . . ?
C027 C032 H03O 109.5 . . ?
H03M C032 H03N 109.5 . . ?
H03M C032 H03O 109.5 . . ?
H03N C032 H03O 109.5 . . ?
C02N C033 H033 119.4 . . ?
C02Y C033 C02N 121.2(3) . . ?
C02Y C033 H033 119.4 . . ?
C02P C034 C031 114.7(3) . . ?
C02P C034 H03T 108.6 . . ?
C02P C034 H03U 108.6 . . ?
C031 C034 H03T 108.6 . . ?
C031 C034 H03U 108.6 . . ?
H03T C034 H03U 107.6 . . ?
C03J C035 C047 104.5(4) . . ?
C048 C035 C03J 111.5(4) . . ?
C048 C035 C047 108.7(4) . . ?
C048 C035 C04A 113.0(5) . . ?
C04A C035 C03J 109.9(4) . . ?
C04A C035 C047 108.9(5) . . ?
C1 C035 C9 103.6(8) . . ?
C1 C035 C22 114.4(8) . . ?
C4 C035 C1 115.0(8) . . ?
C4 C035 C9 106.0(10) . . ?
C4 C035 C22 110.4(7) . . ?
C22 C035 C9 106.4(8) . . ?
C025 C036 H036 119.8 . . ?
C03F C036 C025 120.4(3) . . ?
C03F C036 H036 119.8 . . ?
C024 C037 H037 119.8 . . ?
C030 C037 C024 120.4(3) . . ?
C030 C037 H037 119.8 . . ?
C02C C039 H039 119.7 . . ?
C03F C039 C02C 120.6(3) . . ?
C03F C039 H039 119.7 . . ?
C023 C03A H03A 109.5 . . ?
C023 C03A H03B 109.5 . . ?
C023 C03A H03C 109.5 . . ?
H03A C03A H03B 109.5 . . ?
H03A C03A H03C 109.5 . . ?
H03B C03A H03C 109.5 . . ?
C03Y C03B C049 107.1(4) . . ?
C042 C03B C03Y 113.0(4) . . ?
C042 C03B C044 113.1(4) . . ?
C042 C03B C049 106.4(4) . . ?
C044 C03B C03Y 109.5(4) . . ?
C044 C03B C049 107.4(4) . . ?
C2 C03B C5 105.3(11) . . ?
C2 C03B C3 123.5(11) . . ?
C2 C03B C8 110.9(9) . . ?
C3 C03B C5 103.9(9) . . ?
C3 C03B C8 112.9(8) . . ?
C8 C03B C5 95.8(7) . . ?
C027 C03C H03P 117.5 . . ?
C027 C03C H03Q 121.7 . . ?
C027 C03C C041 124.9(4) . . ?
C027 C03C C26 116.6(7) . . ?
C041 C03C H03P 117.5 . . ?
C26 C03C H03Q 121.7 . . ?
C02Q C03D H03D 119.6 . . ?
C03K C03D C02Q 120.8(3) . . ?
C03K C03D H03D 119.6 . . ?
C02J C03E H03E 119.9 . . ?
C03L C03E C02J 120.3(4) . . ?
C03L C03E H03E 119.9 . . ?
C036 C03F H03F 120.1 . . ?
C039 C03F C036 119.8(3) . . ?
C039 C03F H03F 120.1 . . ?
C02P C03G H03V 109.5 . . ?
C02P C03G H03W 109.5 . . ?
C02P C03G H03X 109.5 . . ?
H03V C03G H03W 109.5 . . ?
H03V C03G H03X 109.5 . . ?
H03W C03G H03X 109.5 . . ?
C02O C03H H03H 120.2 . . ?
C03K C03H C02O 119.7(4) . . ?
C03K C03H H03H 120.2 . . ?
C02Z C03I H03I 120.1 . . ?
C03L C03I C02Z 119.9(4) . . ?
C03L C03I H03I 120.1 . . ?
C027 C03J C035 114.1(5) . . ?
C027 C03J H03R 108.7 . . ?
C027 C03J H03S 108.7 . . ?
C035 C03J H03R 108.7 . . ?
C035 C03J H03S 108.7 . . ?
H03R C03J H03S 107.6 . . ?
C03D C03K H03K 119.8 . . ?
C03H C03K C03D 120.4(3) . . ?
C03H C03K H03K 119.8 . . ?
C03E C03L H03L 119.6 . . ?
C03I C03L C03E 120.8(3) . . ?
C03I C03L H03L 119.6 . . ?
C031 C03M H03Y 108.9 . . ?
C031 C03M HK 108.9 . . ?
H03Y C03M HK 107.7 . . ?
C03O C03M C031 113.4(3) . . ?
C03O C03M H03Y 108.9 . . ?
C03O C03M HK 108.9 . . ?
C03U C03N C040 120.2(4) . . ?
C03U C03N C045 123.3(5) . . ?
C045 C03N C040 116.5(5) . . ?
O03R C03O C03M 122.4(5) . . ?
O03R C03O C03S 121.2(5) . . ?
C03S C03O C03M 116.3(3) . . ?
C03X C03P C043 108.2(4) . . ?
C040 C03P C03X 110.0(4) . . ?
C040 C03P C043 109.1(4) . . ?
C046 C03P C03X 111.1(4) . . ?
C046 C03P C040 109.9(4) . . ?
C046 C03P C043 108.6(5) . . ?
O038 C03Q C03U 121.4(5) . . ?
O038 C03Q C03X 122.0(5) . . ?
C03U C03Q C03X 116.2(4) . . ?
C02P C03S C03O 122.8(4) . . ?
C02P C03S H03Z 118.6 . . ?
C03O C03S H03Z 118.6 . . ?
C03N C03U C03Q 123.4(4) . . ?
C03N C03U H14 118.3 . . ?
C03Q C03U H14 118.3 . . ?
O02W C03V C02X 121.5(7) . . ?
O02W C03V C044 120.6(7) . . ?
C044 C03V C02X 117.8(5) . . ?
C031 C03W H03 109.5 . . ?
C031 C03W HL 109.5 . . ?
C031 C03W HM 109.5 . . ?
H03 C03W HL 109.5 . . ?
H03 C03W HM 109.5 . . ?
HL C03W HM 109.5 . . ?
C03P C03X H15 108.7 . . ?
C03P C03X HN 108.7 . . ?
C03Q C03X C03P 114.3(4) . . ?
C03Q C03X H15 108.7 . . ?
C03Q C03X HN 108.7 . . ?
H15 C03X HN 107.6 . . ?
C023 C03Y H03G 109.3 . . ?
C023 C03Y H03J 109.3 . . ?
C03B C03Y C023 111.7(4) . . ?
C03B C03Y H03G 109.3 . . ?
C03B C03Y H03J 109.3 . . ?
H03G C03Y H03J 107.9 . . ?
C031 C03Z H13 109.5 . . ?
C031 C03Z HO 109.5 . . ?
C031 C03Z HP 109.5 . . ?
H13 C03Z HO 109.5 . . ?
H13 C03Z HP 109.5 . . ?
HO C03Z HP 109.5 . . ?
C03N C040 H04Q 108.2 . . ?
C03N C040 H04R 108.2 . . ?
C03P C040 C03N 116.2(4) . . ?
C03P C040 H04Q 108.2 . . ?
C03P C040 H04R 108.2 . . ?
H04Q C040 H04R 107.4 . . ?
C03C C041 C047 115.9(6) . . ?
O03T C041 C03C 123.9(8) . . ?
O03T C041 C047 120.1(8) . . ?
C03B C042 H04A 109.5 . . ?
C03B C042 H04B 109.5 . . ?
C03B C042 H04C 109.5 . . ?
H04A C042 H04B 109.5 . . ?
H04A C042 H04C 109.5 . . ?
H04B C042 H04C 109.5 . . ?
C03P C043 H04S 109.5 . . ?
C03P C043 H04T 109.5 . . ?
C03P C043 H04U 109.5 . . ?
H04S C043 H04T 109.5 . . ?
H04S C043 H04U 109.5 . . ?
H04T C043 H04U 109.5 . . ?
C03B C044 C03V 110.7(4) . . ?
C03B C044 H04D 109.5 . . ?
C03B C044 H04E 109.5 . . ?
C03V C044 H04D 109.5 . . ?
C03V C044 H04E 109.5 . . ?
H04D C044 H04E 108.1 . . ?
C03N C045 H04V 109.5 . . ?
C03N C045 H04W 109.5 . . ?
C03N C045 H04X 109.5 . . ?
H04V C045 H04W 109.5 . . ?
H04V C045 H04X 109.5 . . ?
H04W C045 H04X 109.5 . . ?
C03P C046 H04Y 109.5 . . ?
C03P C046 HQ 109.5 . . ?
C03P C046 HR 109.5 . . ?
H04Y C046 HQ 109.5 . . ?
H04Y C046 HR 109.5 . . ?
HQ C046 HR 109.5 . . ?
C035 C047 H04I 108.5 . . ?
C035 C047 H04J 108.5 . . ?
C041 C047 C035 114.9(4) . . ?
C041 C047 H04I 108.5 . . ?
C041 C047 H04J 108.5 . . ?
H04I C047 H04J 107.5 . . ?
C035 C048 H04K 109.5 . . ?
C035 C048 H04L 109.5 . . ?
C035 C048 H04M 109.5 . . ?
H04K C048 H04L 109.5 . . ?
H04K C048 H04M 109.5 . . ?
H04L C048 H04M 109.5 . . ?
C03B C049 H04F 109.5 . . ?
C03B C049 H04G 109.5 . . ?
C03B C049 H04H 109.5 . . ?
H04F C049 H04G 109.5 . . ?
H04F C049 H04H 109.5 . . ?
H04G C049 H04H 109.5 . . ?
C035 C04A H04N 109.5 . . ?
C035 C04A H04O 109.5 . . ?
C035 C04A H04P 109.5 . . ?
H04N C04A H04O 109.5 . . ?
H04N C04A H04P 109.5 . . ?
H04O C04A H04P 109.5 . . ?
C035 C1 H1A 109.5 . . ?
C035 C1 H1B 109.5 . . ?
C035 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C035 C4 H4A 109.8 . . ?
C035 C4 H4B 109.8 . . ?
C035 C4 C26 109.3(10) . . ?
H4A C4 H4B 108.3 . . ?
C26 C4 H4A 109.8 . . ?
C26 C4 H4B 109.8 . . ?
C035 C9 H9A 109.5 . . ?
C035 C9 H9B 109.5 . . ?
C035 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C027 C22 H22A 109.1 . . ?
C027 C22 H22B 109.1 . . ?
C035 C22 C027 112.3(8) . . ?
C035 C22 H22A 109.1 . . ?
C035 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C4 C26 C03C 119.0(11) . . ?
O27 C26 C03C 119.3(14) . . ?
O27 C26 C4 121.7(14) . . ?
C03B C5 H5A 108.1 . . ?
C03B C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 C03B 116.9(10) . . ?
C6 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C03B C2 H2A 109.5 . . ?
C03B C2 H2B 109.5 . . ?
C03B C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C03B C3 H3A 109.5 . . ?
C03B C3 H3B 109.5 . . ?
C03B C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C023 C8 C03B 114.1(8) . . ?
C023 C8 H8A 108.7 . . ?
C023 C8 H8B 108.7 . . ?
C03B C8 H8A 108.7 . . ?
C03B C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C02X C6 C5 111.9(16) . . ?
O15 C6 C02X 128(2) . . ?
O15 C6 C5 120(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
P001 O008 1.5901(16) . ?
P001 O00I 1.5995(18) . ?
P001 O00M 1.4632(19) . ?
P001 C01Q 1.782(3) . ?
P002 O009 1.5933(17) . ?
P002 O00B 1.5892(18) . ?
P002 O00D 1.4634(18) . ?
P002 C018 1.777(2) . ?
P003 O00G 1.5868(19) . ?
P003 O00H 1.4627(18) . ?
P003 O00K 1.5948(18) . ?
P003 C01T 1.782(3) . ?
P004 O007 1.5924(17) . ?
P004 O00F 1.6007(18) . ?
P004 O00J 1.4628(19) . ?
P004 C01Z 1.782(3) . ?
P005 O00A 1.5920(19) . ?
P005 O00C 1.5925(19) . ?
P005 O00O 1.458(2) . ?
P005 C01I 1.773(3) . ?
P006 O00E 1.5945(19) . ?
P006 O00L 1.5894(19) . ?
P006 O00N 1.459(2) . ?
P006 C026 1.782(3) . ?
O007 C00R 1.406(3) . ?
O008 C00S 1.406(3) . ?
O009 C012 1.407(3) . ?
O00A C01J 1.416(3) . ?
O00B C00Z 1.396(3) . ?
O00C C00Y 1.407(3) . ?
O00E C01A 1.405(3) . ?
O00F C01S 1.407(3) . ?
O00G C01C 1.398(3) . ?
O00I C01W 1.402(3) . ?
O00K C01D 1.409(3) . ?
O00L C01V 1.418(3) . ?
C00P C00R 1.397(3) . ?
C00P C017 1.517(3) . ?
C00P C01B 1.408(3) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00Q C014 1.524(3) . ?
C00Q C01L 1.524(3) . ?
C00R C01E 1.387(3) . ?
C00S C014 1.391(3) . ?
C00S C01K 1.393(4) . ?
C00T C013 1.522(3) . ?
C00T C01D 1.391(4) . ?
C00T C01Y 1.413(3) . ?
C00U C012 1.389(4) . ?
C00U C01H 1.405(3) . ?
C00U C01M 1.525(3) . ?
C00V C00Y 1.393(3) . ?
C00V C010 1.525(3) . ?
C00V C014 1.409(3) . ?
C00W C016 1.396(3) . ?
C00W C01J 1.386(4) . ?
C00W C02B 1.511(3) . ?
C00X C00Z 1.401(3) . ?
C00X C01L 1.401(4) . ?
C00X C01M 1.522(3) . ?
C00Y C011 1.391(4) . ?
C00Z C01P 1.391(4) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C01H 1.519(3) . ?
C011 C01K 1.401(4) . ?
C011 C02I 1.503(4) . ?
C012 C016 1.400(3) . ?
C013 H01E 0.9900 . ?
C013 H01F 0.9900 . ?
C013 C01F 1.526(3) . ?
C015 H01G 0.9900 . ?
C015 H01H 0.9900 . ?
C015 C01B 1.525(3) . ?
C015 C01Y 1.520(3) . ?
C016 C02G 1.503(4) . ?
C017 H01I 0.9900 . ?
C017 H01J 0.9900 . ?
C017 C01G 1.526(3) . ?
C018 C020 1.390(4) . ?
C018 C022 1.393(4) . ?
C019 C01D 1.391(4) . ?
C019 C01N 1.403(4) . ?
C019 C02U 1.503(4) . ?
C01A C01B 1.394(3) . ?
C01A C01U 1.388(4) . ?
C01C C01F 1.398(3) . ?
C01C C01O 1.390(4) . ?
C01E C01U 1.399(4) . ?
C01E C02S 1.506(3) . ?
C01F C01G 1.402(4) . ?
C01G C01S 1.395(3) . ?
C01H C01J 1.396(3) . ?
C01I C02J 1.396(4) . ?
C01I C02Z 1.395(5) . ?
C01K C02E 1.505(4) . ?
C01L C01W 1.399(3) . ?
C01M H01C 0.9900 . ?
C01M H01D 0.9900 . ?
C01N C01V 1.384(4) . ?
C01N C02A 1.508(4) . ?
C01O C01X 1.394(4) . ?
C01O C02L 1.515(4) . ?
C01P C01R 1.385(4) . ?
C01P C02D 1.508(3) . ?
C01Q C025 1.398(4) . ?
C01Q C02C 1.381(4) . ?
C01R C01W 1.399(3) . ?
C01R C02H 1.509(4) . ?
C01S C01X 1.398(3) . ?
C01T C02F 1.394(4) . ?
C01T C02N 1.397(4) . ?
C01U C029 1.507(3) . ?
C01V C01Y 1.390(4) . ?
C01X C02K 1.503(4) . ?
C01Z C021 1.403(4) . ?
C01Z C024 1.389(4) . ?
C020 H020 0.9500 . ?
C020 C028 1.387(4) . ?
C021 H021 0.9500 . ?
C021 C02T 1.388(4) . ?
C022 H022 0.9500 . ?
C022 C02M 1.389(4) . ?
C023 C02X 1.334(5) . ?
C023 C03A 1.493(4) . ?
C023 C03Y 1.553(6) . ?
C023 C8 1.423(12) . ?
C024 H024 0.9500 . ?
C024 C037 1.382(4) . ?
C025 H025 0.9500 . ?
C025 C036 1.379(4) . ?
C026 C02O 1.384(4) . ?
C026 C02Q 1.390(4) . ?
C027 C032 1.491(4) . ?
C027 C03C 1.329(5) . ?
C027 C03J 1.487(8) . ?
C027 C22 1.555(14) . ?
C028 H028 0.9500 . ?
C028 C02V 1.377(5) . ?
C029 H02W 0.9800 . ?
C029 H02X 0.9800 . ?
C029 H02Y 0.9800 . ?
C02A H02 0.9800 . ?
C02A H 0.9800 . ?
C02A HA 0.9800 . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C02C H02D 0.9500 . ?
C02C C039 1.379(4) . ?
C02D H02E 0.9800 . ?
C02D H02F 0.9800 . ?
C02D H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02E H02J 0.9800 . ?
C02F H1 0.9500 . ?
C02F C02R 1.391(4) . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C02G H02M 0.9800 . ?
C02H H02N 0.9800 . ?
C02H H02O 0.9800 . ?
C02H H02P 0.9800 . ?
C02I H02Q 0.9800 . ?
C02I H02R 0.9800 . ?
C02I H02S 0.9800 . ?
C02J H02T 0.9500 . ?
C02J C03E 1.393(5) . ?
C02K H2 0.9800 . ?
C02K HB 0.9800 . ?
C02K HC 0.9800 . ?
C02L H3 0.9800 . ?
C02L HD 0.9800 . ?
C02L HE 0.9800 . ?
C02M H02U 0.9500 . ?
C02M C02V 1.375(5) . ?
C02N H4 0.9500 . ?
C02N C033 1.380(4) . ?
C02O H5 0.9500 . ?
C02O C03H 1.383(4) . ?
C02P C034 1.511(5) . ?
C02P C03G 1.496(5) . ?
C02P C03S 1.331(5) . ?
C02Q H6 0.9500 . ?
C02Q C03D 1.391(5) . ?
C02R H7 0.9500 . ?
C02R C02Y 1.373(5) . ?
C02S H8 0.9800 . ?
C02S HF 0.9800 . ?
C02S HG 0.9800 . ?
C02T H9 0.9500 . ?
C02T C030 1.380(5) . ?
C02U H10 0.9800 . ?
C02U HH 0.9800 . ?
C02U HI 0.9800 . ?
C02V H02V 0.9500 . ?
O02W C03V 1.210(11) . ?
C02X H12 0.9500 . ?
C02X HJ 0.9500 . ?
C02X C03V 1.521(8) . ?
C02X C6 1.34(2) . ?
C02Y H11 0.9500 . ?
C02Y C033 1.379(5) . ?
C02Z H02Z 0.9500 . ?
C02Z C03I 1.387(4) . ?
C030 H030 0.9500 . ?
C030 C037 1.381(5) . ?
C031 C034 1.516(5) . ?
C031 C03M 1.543(5) . ?
C031 C03W 1.526(6) . ?
C031 C03Z 1.520(5) . ?
C032 H03M 0.9800 . ?
C032 H03N 0.9800 . ?
C032 H03O 0.9800 . ?
C033 H033 0.9500 . ?
C034 H03T 0.9900 . ?
C034 H03U 0.9900 . ?
C035 C03J 1.547(8) . ?
C035 C047 1.585(7) . ?
C035 C048 1.493(7) . ?
C035 C04A 1.496(8) . ?
C035 C1 1.483(11) . ?
C035 C4 1.475(13) . ?
C035 C9 1.635(14) . ?
C035 C22 1.510(14) . ?
C036 H036 0.9500 . ?
C036 C03F 1.379(5) . ?
C037 H037 0.9500 . ?
O038 C03Q 1.219(5) . ?
C039 H039 0.9500 . ?
C039 C03F 1.372(5) . ?
C03A H03A 0.9800 . ?
C03A H03B 0.9800 . ?
C03A H03C 0.9800 . ?
C03B C03Y 1.526(6) . ?
C03B C042 1.480(6) . ?
C03B C044 1.510(6) . ?
C03B C049 1.606(6) . ?
C03B C5 1.768(15) . ?
C03B C2 1.418(15) . ?
C03B C3 1.422(15) . ?
C03B C8 1.611(12) . ?
C03C H03P 0.9500 . ?
C03C H03Q 0.9500 . ?
C03C C041 1.391(9) . ?
C03C C26 1.655(14) . ?
C03D H03D 0.9500 . ?
C03D C03K 1.379(6) . ?
C03E H03E 0.9500 . ?
C03E C03L 1.379(7) . ?
C03F H03F 0.9500 . ?
C03G H03V 0.9800 . ?
C03G H03W 0.9800 . ?
C03G H03X 0.9800 . ?
C03H H03H 0.9500 . ?
C03H C03K 1.367(6) . ?
C03I H03I 0.9500 . ?
C03I C03L 1.374(7) . ?
C03J H03R 0.9900 . ?
C03J H03S 0.9900 . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03M H03Y 0.9900 . ?
C03M HK 0.9900 . ?
C03M C03O 1.500(6) . ?
C03N C03U 1.350(7) . ?
C03N C040 1.513(7) . ?
C03N C045 1.509(6) . ?
C03O O03R 1.193(5) . ?
C03O C03S 1.476(6) . ?
C03P C03X 1.514(6) . ?
C03P C040 1.509(5) . ?
C03P C043 1.519(6) . ?
C03P C046 1.498(6) . ?
C03Q C03U 1.443(7) . ?
C03Q C03X 1.495(7) . ?
C03S H03Z 0.9500 . ?
O03T C041 1.209(11) . ?
C03U H14 0.9500 . ?
C03V C044 1.519(10) . ?
C03W H03 0.9800 . ?
C03W HL 0.9800 . ?
C03W HM 0.9800 . ?
C03X H15 0.9900 . ?
C03X HN 0.9900 . ?
C03Y H03G 0.9900 . ?
C03Y H03J 0.9900 . ?
C03Z H13 0.9800 . ?
C03Z HO 0.9800 . ?
C03Z HP 0.9800 . ?
C040 H04Q 0.9900 . ?
C040 H04R 0.9900 . ?
C041 C047 1.519(11) . ?
C042 H04A 0.9800 . ?
C042 H04B 0.9800 . ?
C042 H04C 0.9800 . ?
C043 H04S 0.9800 . ?
C043 H04T 0.9800 . ?
C043 H04U 0.9800 . ?
C044 H04D 0.9900 . ?
C044 H04E 0.9900 . ?
C045 H04V 0.9800 . ?
C045 H04W 0.9800 . ?
C045 H04X 0.9800 . ?
C046 H04Y 0.9800 . ?
C046 HQ 0.9800 . ?
C046 HR 0.9800 . ?
C047 H04I 0.9900 . ?
C047 H04J 0.9900 . ?
C048 H04K 0.9800 . ?
C048 H04L 0.9800 . ?
C048 H04M 0.9800 . ?
C049 H04F 0.9800 . ?
C049 H04G 0.9800 . ?
C049 H04H 0.9800 . ?
C04A H04N 0.9800 . ?
C04A H04O 0.9800 . ?
C04A H04P 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C26 1.48(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C26 O27 1.22(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.49(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O15 C6 1.21(3) . ?
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
P001 O008 C00S C014 80.8(2) . . . . ?
P001 O008 C00S C01K -104.4(2) . . . . ?
P001 O00I C01W C01L -78.7(2) . . . . ?
P001 O00I C01W C01R 104.9(2) . . . . ?
P001 C01Q C025 C036 175.5(2) . . . . ?
P001 C01Q C02C C039 -176.1(3) . . . . ?
P002 O009 C012 C00U -78.9(3) . . . . ?
P002 O009 C012 C016 106.6(2) . . . . ?
P002 O00B C00Z C00X 78.7(3) . . . . ?
P002 O00B C00Z C01P -105.4(2) . . . . ?
P002 C018 C020 C028 -173.9(2) . . . . ?
P002 C018 C022 C02M 174.4(2) . . . . ?
P003 O00G C01C C01F -77.9(3) . . . . ?
P003 O00G C01C C01O 106.9(2) . . . . ?
P003 O00K C01D C00T 79.7(3) . . . . ?
P003 O00K C01D C019 -105.9(2) . . . . ?
P003 C01T C02F C02R -176.2(2) . . . . ?
P003 C01T C02N C033 176.2(2) . . . . ?
P004 O007 C00R C00P -80.8(2) . . . . ?
P004 O007 C00R C01E 104.0(2) . . . . ?
P004 O00F C01S C01G 76.9(3) . . . . ?
P004 O00F C01S C01X -106.9(2) . . . . ?
P004 C01Z C021 C02T -174.3(2) . . . . ?
P004 C01Z C024 C037 174.6(2) . . . . ?
P005 O00A C01J C00W -102.2(2) . . . . ?
P005 O00A C01J C01H 84.4(3) . . . . ?
P005 O00C C00Y C00V -85.8(3) . . . . ?
P005 O00C C00Y C011 100.0(2) . . . . ?
P005 C01I C02J C03E 179.0(2) . . . . ?
P005 C01I C02Z C03I -178.7(3) . . . . ?
P006 O00E C01A C01B 86.3(3) . . . . ?
P006 O00E C01A C01U -98.1(2) . . . . ?
P006 O00L C01V C01N 100.9(2) . . . . ?
P006 O00L C01V C01Y -84.1(3) . . . . ?
P006 C026 C02O C03H -179.7(3) . . . . ?
P006 C026 C02Q C03D 178.8(3) . . . . ?
O007 P004 O00F C01S -94.73(18) . . . . ?
O007 P004 C01Z C021 -176.9(2) . . . . ?
O007 P004 C01Z C024 9.4(3) . . . . ?
O007 C00R C01E C01U 171.0(2) . . . . ?
O007 C00R C01E C02S -8.2(3) . . . . ?
O008 P001 O00I C01W 95.67(17) . . . . ?
O008 P001 C01Q C025 -174.4(2) . . . . ?
O008 P001 C01Q C02C 1.4(3) . . . . ?
O008 C00S C014 C00Q -3.6(3) . . . . ?
O008 C00S C014 C00V 172.25(19) . . . . ?
O008 C00S C01K C011 -171.3(2) . . . . ?
O008 C00S C01K C02E 7.3(3) . . . . ?
O009 P002 O00B C00Z -95.04(18) . . . . ?
O009 P002 C018 C020 -101.9(2) . . . . ?
O009 P002 C018 C022 82.5(2) . . . . ?
O009 C012 C016 C00W 172.7(2) . . . . ?
O009 C012 C016 C02G -5.0(3) . . . . ?
O00A P005 O00C C00Y 87.0(2) . . . . ?
O00A P005 C01I C02J -121.8(2) . . . . ?
O00A P005 C01I C02Z 58.0(3) . . . . ?
O00B P002 O009 C012 93.26(19) . . . . ?
O00B P002 C018 C020 6.0(2) . . . . ?
O00B P002 C018 C022 -169.6(2) . . . . ?
O00B C00Z C01P C01R -174.8(2) . . . . ?
O00B C00Z C01P C02D 3.1(3) . . . . ?
O00C P005 O00A C01J -86.3(2) . . . . ?
O00C P005 C01I C02J 131.1(2) . . . . ?
O00C P005 C01I C02Z -49.2(3) . . . . ?
O00C C00Y C011 C01K 172.2(2) . . . . ?
O00C C00Y C011 C02I -6.9(4) . . . . ?
O00D P002 O009 C012 -32.7(2) . . . . ?
O00D P002 O00B C00Z 30.1(2) . . . . ?
O00D P002 C018 C020 132.4(2) . . . . ?
O00D P002 C018 C022 -43.2(3) . . . . ?
O00E P006 O00L C01V 88.1(2) . . . . ?
O00E P006 C026 C02O 53.5(3) . . . . ?
O00E P006 C026 C02Q -124.2(2) . . . . ?
O00E C01A C01B C00P 172.1(2) . . . . ?
O00E C01A C01B C015 -6.5(3) . . . . ?
O00E C01A C01U C01E -173.1(2) . . . . ?
O00E C01A C01U C029 6.3(4) . . . . ?
O00F P004 O007 C00R 95.57(18) . . . . ?
O00F P004 C01Z C021 -69.4(2) . . . . ?
O00F P004 C01Z C024 116.9(2) . . . . ?
O00F C01S C01X C01O 178.6(2) . . . . ?
O00F C01S C01X C02K -3.7(4) . . . . ?
O00G P003 O00K C01D -91.93(19) . . . . ?
O00G P003 C01T C02F 171.0(2) . . . . ?
O00G P003 C01T C02N -5.6(3) . . . . ?
O00G C01C C01F C013 -4.0(3) . . . . ?
O00G C01C C01F C01G -176.8(2) . . . . ?
O00G C01C C01O C01X 175.0(2) . . . . ?
O00G C01C C01O C02L -3.0(3) . . . . ?
O00H P003 O00G C01C -31.7(2) . . . . ?
O00H P003 O00K C01D 34.2(2) . . . . ?
O00H P003 C01T C02F 43.9(3) . . . . ?
O00H P003 C01T C02N -132.7(2) . . . . ?
O00I P001 O008 C00S -95.81(19) . . . . ?
O00I P001 C01Q C025 78.0(2) . . . . ?
O00I P001 C01Q C02C -106.2(3) . . . . ?
O00J P004 O007 C00R -28.9(2) . . . . ?
O00J P004 O00F C01S 30.4(2) . . . . ?
O00J P004 C01Z C021 56.9(2) . . . . ?
O00J P004 C01Z C024 -116.8(2) . . . . ?
O00K P003 O00G C01C 93.42(19) . . . . ?
O00K P003 C01T C02F -81.3(2) . . . . ?
O00K P003 C01T C02N 102.1(2) . . . . ?
O00L P006 O00E C01A -89.74(19) . . . . ?
O00L P006 C026 C02O -53.5(3) . . . . ?
O00L P006 C026 C02Q 128.7(2) . . . . ?
O00L C01V C01Y C00T -173.3(2) . . . . ?
O00L C01V C01Y C015 5.0(3) . . . . ?
O00M P001 O008 C00S 28.5(2) . . . . ?
O00M P001 O00I C01W -29.3(2) . . . . ?
O00M P001 C01Q C025 -48.2(3) . . . . ?
O00M P001 C01Q C02C 127.6(3) . . . . ?
O00N P006 O00E C01A 36.9(2) . . . . ?
O00N P006 O00L C01V -38.2(2) . . . . ?
O00N P006 C026 C02O 179.3(2) . . . . ?
O00N P006 C026 C02Q 1.6(3) . . . . ?
O00O P005 O00A C01J 40.6(2) . . . . ?
O00O P005 O00C C00Y -40.2(2) . . . . ?
O00O P005 C01I C02J 4.9(3) . . . . ?
O00O P005 C01I C02Z -175.3(2) . . . . ?
C00P C00R C01E C01U -3.8(4) . . . . ?
C00P C00R C01E C02S 176.9(2) . . . . ?
C00P C017 C01G C01F 90.7(3) . . . . ?
C00P C017 C01G C01S -95.5(3) . . . . ?
C00Q C01L C01W O00I -3.0(3) . . . . ?
C00Q C01L C01W C01R 173.0(2) . . . . ?
C00R C00P C017 C01G 86.0(3) . . . . ?
C00R C00P C01B C015 179.2(2) . . . . ?
C00R C00P C01B C01A 0.7(3) . . . . ?
C00R C01E C01U C01A 1.3(4) . . . . ?
C00R C01E C01U C029 -178.1(2) . . . . ?
C00T C013 C01F C01C 93.8(3) . . . . ?
C00T C013 C01F C01G -93.8(3) . . . . ?
C00U C012 C016 C00W -1.5(4) . . . . ?
C00U C012 C016 C02G -179.1(2) . . . . ?
C00U C01H C01J O00A 172.2(2) . . . . ?
C00U C01H C01J C00W -0.6(4) . . . . ?
C00V C00Y C011 C01K -1.6(4) . . . . ?
C00V C00Y C011 C02I 179.4(2) . . . . ?
C00V C010 C01H C00U 93.6(3) . . . . ?
C00V C010 C01H C01J -89.3(3) . . . . ?
C00X C00Z C01P C01R 0.9(4) . . . . ?
C00X C00Z C01P C02D 178.8(2) . . . . ?
C00X C01L C01W O00I -178.3(2) . . . . ?
C00X C01L C01W C01R -2.3(4) . . . . ?
C00Y C00V C010 C01H 87.5(3) . . . . ?
C00Y C00V C014 C00Q 174.9(2) . . . . ?
C00Y C00V C014 C00S -0.8(3) . . . . ?
C00Y C011 C01K C00S -1.3(4) . . . . ?
C00Y C011 C01K C02E -179.8(2) . . . . ?
C00Z C00X C01L C00Q -175.4(2) . . . . ?
C00Z C00X C01L C01W -0.2(3) . . . . ?
C00Z C00X C01M C00U -92.4(3) . . . . ?
C00Z C01P C01R C01W -3.2(4) . . . . ?
C00Z C01P C01R C02H 175.5(2) . . . . ?
C010 C00V C00Y O00C 7.0(3) . . . . ?
C010 C00V C00Y C011 -179.3(2) . . . . ?
C010 C00V C014 C00Q -3.0(3) . . . . ?
C010 C00V C014 C00S -178.8(2) . . . . ?
C010 C01H C01J O00A -5.1(3) . . . . ?
C010 C01H C01J C00W -178.0(2) . . . . ?
C012 C00U C01H C010 176.8(2) . . . . ?
C012 C00U C01H C01J -0.4(3) . . . . ?
C012 C00U C01M C00X 88.7(3) . . . . ?
C013 C00T C01D O00K -3.4(3) . . . . ?
C013 C00T C01D C019 -177.2(2) . . . . ?
C013 C00T C01Y C015 -3.1(4) . . . . ?
C013 C00T C01Y C01V 175.1(2) . . . . ?
C013 C01F C01G C017 1.8(3) . . . . ?
C013 C01F C01G C01S -172.0(2) . . . . ?
C014 C00Q C01L C00X -91.1(3) . . . . ?
C014 C00Q C01L C01W 93.8(3) . . . . ?
C014 C00S C01K C011 3.2(4) . . . . ?
C014 C00S C01K C02E -178.3(2) . . . . ?
C014 C00V C00Y O00C -171.0(2) . . . . ?
C014 C00V C00Y C011 2.7(4) . . . . ?
C014 C00V C010 C01H -94.6(3) . . . . ?
C016 C00W C01J O00A -172.3(2) . . . . ?
C016 C00W C01J C01H 0.7(4) . . . . ?
C017 C00P C00R O007 4.0(3) . . . . ?
C017 C00P C00R C01E 178.7(2) . . . . ?
C017 C00P C01B C015 3.5(3) . . . . ?
C017 C00P C01B C01A -175.1(2) . . . . ?
C017 C01G C01S O00F 5.1(3) . . . . ?
C017 C01G C01S C01X -170.8(2) . . . . ?
C018 P002 O009 C012 -160.08(19) . . . . ?
C018 P002 O00B C00Z 157.41(18) . . . . ?
C018 C020 C028 C02V -0.1(4) . . . . ?
C018 C022 C02M C02V -0.3(5) . . . . ?
C019 C01N C01V O00L 174.0(2) . . . . ?
C019 C01N C01V C01Y -0.5(4) . . . . ?
C01B C00P C00R O007 -171.9(2) . . . . ?
C01B C00P C00R C01E 2.8(4) . . . . ?
C01B C00P C017 C01G -98.3(3) . . . . ?
C01B C015 C01Y C00T -93.2(3) . . . . ?
C01B C015 C01Y C01V 88.6(3) . . . . ?
C01B C01A C01U C01E 2.1(4) . . . . ?
C01B C01A C01U C029 -178.5(2) . . . . ?
C01C C01F C01G C017 174.3(2) . . . . ?
C01C C01F C01G C01S 0.4(3) . . . . ?
C01C C01O C01X C01S 3.5(4) . . . . ?
C01C C01O C01X C02K -174.1(3) . . . . ?
C01D C00T C013 C01F -87.4(3) . . . . ?
C01D C00T C01Y C015 -178.1(2) . . . . ?
C01D C00T C01Y C01V 0.1(3) . . . . ?
C01D C019 C01N C01V -1.3(4) . . . . ?
C01D C019 C01N C02A 176.0(2) . . . . ?
C01F C01C C01O C01X 0.0(4) . . . . ?
C01F C01C C01O C02L -178.0(2) . . . . ?
C01F C01G C01S O00F 179.2(2) . . . . ?
C01F C01G C01S C01X 3.3(4) . . . . ?
C01G C01S C01X C01O -5.3(4) . . . . ?
C01G C01S C01X C02K 172.4(2) . . . . ?
C01H C00U C012 O009 -172.4(2) . . . . ?
C01H C00U C012 C016 1.5(4) . . . . ?
C01H C00U C01M C00X -97.4(3) . . . . ?
C01I P005 O00A C01J 168.6(2) . . . . ?
C01I P005 O00C C00Y -167.9(2) . . . . ?
C01I C02J C03E C03L 0.0(5) . . . . ?
C01I C02Z C03I C03L -0.6(6) . . . . ?
C01J C00W C016 C012 0.4(4) . . . . ?
C01J C00W C016 C02G 177.9(2) . . . . ?
C01K C00S C014 C00Q -178.0(2) . . . . ?
C01K C00S C014 C00V -2.1(4) . . . . ?
C01L C00Q C014 C00S -86.4(3) . . . . ?
C01L C00Q C014 C00V 98.0(3) . . . . ?
C01L C00X C00Z O00B 176.4(2) . . . . ?
C01L C00X C00Z C01P 0.9(4) . . . . ?
C01L C00X C01M C00U 94.0(3) . . . . ?
C01M C00U C012 O009 1.8(3) . . . . ?
C01M C00U C012 C016 175.8(2) . . . . ?
C01M C00U C01H C010 2.8(4) . . . . ?
C01M C00U C01H C01J -174.5(2) . . . . ?
C01M C00X C00Z O00B 2.4(3) . . . . ?
C01M C00X C00Z C01P -173.1(2) . . . . ?
C01M C00X C01L C00Q -1.7(3) . . . . ?
C01M C00X C01L C01W 173.5(2) . . . . ?
C01N C019 C01D O00K -171.3(2) . . . . ?
C01N C019 C01D C00T 2.6(4) . . . . ?
C01N C01V C01Y C00T 1.1(4) . . . . ?
C01N C01V C01Y C015 179.4(2) . . . . ?
C01O C01C C01F C013 170.8(2) . . . . ?
C01O C01C C01F C01G -2.0(4) . . . . ?
C01P C01R C01W O00I -179.8(2) . . . . ?
C01P C01R C01W C01L 4.1(4) . . . . ?
C01Q P001 O008 C00S 156.38(18) . . . . ?
C01Q P001 O00I C01W -157.58(17) . . . . ?
C01Q C025 C036 C03F 0.9(5) . . . . ?
C01Q C02C C039 C03F 0.7(5) . . . . ?
C01T P003 O00G C01C -159.75(19) . . . . ?
C01T P003 O00K C01D 161.49(19) . . . . ?
C01T C02F C02R C02Y 0.5(5) . . . . ?
C01T C02N C033 C02Y -0.8(5) . . . . ?
C01U C01A C01B C00P -3.1(4) . . . . ?
C01U C01A C01B C015 178.3(2) . . . . ?
C01Y C00T C013 C01F 97.7(3) . . . . ?
C01Y C00T C01D O00K 171.7(2) . . . . ?
C01Y C00T C01D C019 -2.1(4) . . . . ?
C01Y C015 C01B C00P 94.2(3) . . . . ?
C01Y C015 C01B C01A -87.3(3) . . . . ?
C01Z P004 O007 C00R -156.73(18) . . . . ?
C01Z P004 O00F C01S 158.95(18) . . . . ?
C01Z C021 C02T C030 -0.7(5) . . . . ?
C01Z C024 C037 C030 -0.4(5) . . . . ?
C020 C018 C022 C02M -1.4(4) . . . . ?
C020 C028 C02V C02M -1.5(5) . . . . ?
C021 C01Z C024 C037 1.0(4) . . . . ?
C021 C02T C030 C037 1.3(5) . . . . ?
C022 C018 C020 C028 1.6(4) . . . . ?
C022 C02M C02V C028 1.7(5) . . . . ?
C023 C02X C03V O02W -176.6(8) . . . . ?
C023 C02X C03V C044 6.7(9) . . . . ?
C023 C02X C6 C5 6(2) . . . . ?
C023 C02X C6 O15 -180(2) . . . . ?
C024 C01Z C021 C02T -0.4(4) . . . . ?
C025 C01Q C02C C039 -0.4(5) . . . . ?
C025 C036 C03F C039 -0.7(5) . . . . ?
C026 P006 O00E C01A 164.20(19) . . . . ?
C026 P006 O00L C01V -166.5(2) . . . . ?
C026 C02O C03H C03K 2.1(6) . . . . ?
C026 C02Q C03D C03K -0.2(5) . . . . ?
C027 C03C C041 O03T -176.3(8) . . . . ?
C027 C03C C041 C047 0.7(11) . . . . ?
C027 C03C C26 C4 2.5(17) . . . . ?
C027 C03C C26 O27 178.7(13) . . . . ?
C02A C01N C01V O00L -3.3(4) . . . . ?
C02A C01N C01V C01Y -177.9(2) . . . . ?
C02B C00W C016 C012 -176.6(2) . . . . ?
C02B C00W C016 C02G 1.0(4) . . . . ?
C02B C00W C01J O00A 4.7(4) . . . . ?
C02B C00W C01J C01H 177.7(2) . . . . ?
C02C C01Q C025 C036 -0.4(4) . . . . ?
C02C C039 C03F C036 -0.2(6) . . . . ?
C02D C01P C01R C01W 179.0(2) . . . . ?
C02D C01P C01R C02H -2.2(4) . . . . ?
C02F C01T C02N C033 -0.3(4) . . . . ?
C02F C02R C02Y C033 -1.6(5) . . . . ?
C02H C01R C01W O00I 1.4(3) . . . . ?
C02H C01R C01W C01L -174.7(2) . . . . ?
C02I C011 C01K C00S 177.8(2) . . . . ?
C02I C011 C01K C02E -0.8(4) . . . . ?
C02J C01I C02Z C03I 1.0(5) . . . . ?
C02J C03E C03L C03I 0.5(6) . . . . ?
C02L C01O C01X C01S -178.6(2) . . . . ?
C02L C01O C01X C02K 3.8(4) . . . . ?
C02N C01T C02F C02R 0.4(5) . . . . ?
C02O C026 C02Q C03D 1.0(5) . . . . ?
C02O C03H C03K C03D -1.3(6) . . . . ?
C02Q C026 C02O C03H -2.0(5) . . . . ?
C02Q C03D C03K C03H 0.4(6) . . . . ?
C02R C02Y C033 C02N 1.8(5) . . . . ?
C02S C01E C01U C01A -179.5(2) . . . . ?
C02S C01E C01U C029 1.1(4) . . . . ?
C02T C030 C037 C024 -0.7(5) . . . . ?
C02U C019 C01D O00K 6.8(3) . . . . ?
C02U C019 C01D C00T -179.2(2) . . . . ?
C02U C019 C01N C01V -179.3(2) . . . . ?
C02U C019 C01N C02A -2.0(4) . . . . ?
O02W C03V C044 C03B 148.6(8) . . . . ?
C02X C023 C03Y C03B 28.1(6) . . . . ?
C02X C023 C8 C03B -37.9(14) . . . . ?
C02X C03V C044 C03B -34.6(8) . . . . ?
C02Z C01I C02J C03E -0.7(5) . . . . ?
C02Z C03I C03L C03E -0.2(7) . . . . ?
C031 C03M C03O O03R 149.4(5) . . . . ?
C031 C03M C03O C03S -33.7(5) . . . . ?
C032 C027 C03C C041 166.8(6) . . . . ?
C032 C027 C03C C26 -161.0(8) . . . . ?
C032 C027 C03J C035 163.8(4) . . . . ?
C032 C027 C22 C035 -169.8(6) . . . . ?
C034 C02P C03S C03O 2.1(6) . . . . ?
C034 C031 C03M C03O 53.6(4) . . . . ?
C035 C4 C26 C03C -33.6(18) . . . . ?
C035 C4 C26 O27 150.3(16) . . . . ?
O038 C03Q C03U C03N -176.6(4) . . . . ?
O038 C03Q C03X C03P 150.0(4) . . . . ?
C03A C023 C02X C03V -173.5(5) . . . . ?
C03A C023 C02X C6 152.8(15) . . . . ?
C03A C023 C03Y C03B -160.9(4) . . . . ?
C03A C023 C8 C03B 165.6(7) . . . . ?
C03B C5 C6 C02X 26(2) . . . . ?
C03B C5 C6 O15 -149(2) . . . . ?
C03C C027 C03J C035 -25.5(7) . . . . ?
C03C C027 C22 C035 26.8(12) . . . . ?
C03C C041 C047 C035 29.6(10) . . . . ?
C03G C02P C034 C031 -161.6(3) . . . . ?
C03G C02P C03S C03O -175.7(4) . . . . ?
C03J C027 C03C C041 -3.1(8) . . . . ?
C03J C035 C047 C041 -52.6(7) . . . . ?
C03M C031 C034 C02P -46.7(4) . . . . ?
C03M C03O C03S C02P 5.0(6) . . . . ?
O03R C03O C03S C02P -178.1(5) . . . . ?
C03S C02P C034 C031 20.5(5) . . . . ?
O03T C041 C047 C035 -153.3(9) . . . . ?
C03U C03N C040 C03P 16.1(6) . . . . ?
C03U C03Q C03X C03P -37.3(5) . . . . ?
C03W C031 C034 C02P -166.3(3) . . . . ?
C03W C031 C03M C03O 173.8(4) . . . . ?
C03X C03P C040 C03N -40.6(5) . . . . ?
C03X C03Q C03U C03N 10.7(6) . . . . ?
C03Y C023 C02X C03V -3.3(6) . . . . ?
C03Y C03B C044 C03V 58.4(6) . . . . ?
C03Z C031 C034 C02P 73.4(4) . . . . ?
C03Z C031 C03M C03O -67.5(4) . . . . ?
C040 C03N C03U C03Q 0.1(6) . . . . ?
C040 C03P C03X C03Q 51.3(5) . . . . ?
C042 C03B C03Y C023 71.7(5) . . . . ?
C042 C03B C044 C03V -68.5(6) . . . . ?
C043 C03P C03X C03Q -67.8(5) . . . . ?
C043 C03P C040 C03N 77.9(5) . . . . ?
C044 C03B C03Y C023 -55.3(5) . . . . ?
C045 C03N C03U C03Q -177.6(4) . . . . ?
C045 C03N C040 C03P -166.0(4) . . . . ?
C046 C03P C03X C03Q 173.1(5) . . . . ?
C046 C03P C040 C03N -163.1(5) . . . . ?
C047 C035 C03J C027 49.7(6) . . . . ?
C048 C035 C03J C027 166.9(5) . . . . ?
C048 C035 C047 C041 -171.8(6) . . . . ?
C049 C03B C03Y C023 -171.5(5) . . . . ?
C049 C03B C044 C03V 174.4(5) . . . . ?
C04A C035 C03J C027 -67.0(7) . . . . ?
C04A C035 C047 C041 64.8(7) . . . . ?
C1 C035 C4 C26 -69.7(13) . . . . ?
C1 C035 C22 C027 72.0(10) . . . . ?
C4 C035 C22 C027 -59.6(11) . . . . ?
C9 C035 C4 C26 176.4(12) . . . . ?
C9 C035 C22 C027 -174.2(10) . . . . ?
C22 C027 C03C C26 0.9(10) . . . . ?
C22 C035 C4 C26 61.6(14) . . . . ?
C5 C03B C8 C023 56.5(11) . . . . ?
C2 C03B C5 C6 60.3(15) . . . . ?
C2 C03B C8 C023 -52.4(16) . . . . ?
C3 C03B C5 C6 -168.6(14) . . . . ?
C3 C03B C8 C023 164.2(12) . . . . ?
C8 C023 C02X C6 -1.1(17) . . . . ?
C8 C03B C5 C6 -53.3(13) . . . . ?
