#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:57:57 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/84/7158421.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_7158421
loop_
_publ_author_name
'Meng, Fan-Jie'
'Shao, Bing-Ru'
'Velopolcek, Maria K.'
'Guo, Xuan'
'Feng, Guang-Shou'
'Shi, Lei'
_publ_section_title
;
 Redox deracemization of phosphonate-substituted dihydropyrimidines.
;
_journal_issue                   48
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              10570
_journal_page_last               10574
_journal_paper_doi               10.1039/d1ob02079j
_journal_volume                  19
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H27 N2 O6 P'
_chemical_formula_sum            'C20 H27 N2 O6 P'
_chemical_formula_weight         422.40
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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             2021-05-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-31 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                92.649(3)
_cell_angle_beta                 93.232(3)
_cell_angle_gamma                92.618(3)
_cell_formula_units_Z            5
_cell_length_a                   9.4275(8)
_cell_length_b                   10.8201(8)
_cell_length_c                   27.124(2)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      60.426
_cell_measurement_theta_min      3.770
_cell_volume                     2756.2(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35334
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.593
_diffrn_reflns_theta_min         1.421
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1436 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.8681.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 6991 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1565
_refine_ls_number_reflns         21189
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0565P)²+0.3149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.797
_reflns_Friedel_fraction_max     0.699
_reflns_number_gt                18437
_reflns_number_total             21189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob02079j3.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7158421--7158422.cif.'
_cod_database_code               7158421
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.897
_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. Restrained distances
 C24A-C25 \\sim C24-C25 \\sim C26A-C25 \\sim C26-C25
 with sigma of 0.02
 C81-C82 \\sim C83-C82
 with sigma of 0.02
 C2-C1A \\sim C3A-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim C4A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C24 \\sim C24A \\sim C26 \\sim C26A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C14 \\sim C14A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C3A \\sim C3: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C84 \\sim C85 \\sim C86: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C81 \\sim C83 \\sim C83A \\sim C81A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
O3A \\sim O3B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O2A \\sim O2B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C24) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C26A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H7B)=Sof(O1A)=Sof(P1A)=1-FVAR(1)
 Sof(P1)=Sof(O1)=Sof(H7A)=FVAR(1)
 Sof(H87A)=Sof(P6)=Sof(O31)=1-FVAR(2)
 Sof(P4)=Sof(O19)=Sof(H87)=FVAR(2)
 Sof(H5B)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(3)
 Sof(H5A)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(3)
 Sof(O6A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(4)
 Sof(C14)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C13)=Sof(O6)=FVAR(4)
 Sof(H2B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=1-FVAR(5)
 Sof(H2A)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=FVAR(5)
 Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C61A)=Sof(H61A)=1-FVAR(6)
 Sof(C61)=Sof(H61)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C62)=Sof(H62D)=
 Sof(H62E)=Sof(H62F)=FVAR(6)
 Sof(H82A)=Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C81A)=Sof(H81D)=
 Sof(H81E)=Sof(H81F)=1-FVAR(7)
 Sof(H82)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C81)=Sof(H81A)=Sof(H81B)=
 Sof(H81C)=FVAR(7)
 Sof(O24A)=Sof(C91A)=Sof(C92A)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(8)
 Sof(C92)=Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(C91)=Sof(O24)=FVAR(8)
 Sof(H25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=1-FVAR(9)
 Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(9)
 Sof(O3B)=Sof(O2B)=1-FVAR(10)
 Sof(O2A)=Sof(O3A)=FVAR(10)
 Sof(O20B)=1-FVAR(11)
 Sof(O20A)=FVAR(11)
5.a Ternary CH refined with riding coordinates:
 C42(H42), C72(H72), C27(H27), C65(H65), C47(H47), C22(H22), C7(H7A), C7(H7B),
 C45(H45), C2(H2B), C2(H2A), C25(H25), C25(H25A), C87(H87), C87(H87A), C61(H61),
  C82(H82), C82(H82A), C85(H85), C5(H5A), C5(H5B), C61A(H61A)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C73(H73), C28(H28), C36(H36), C40(H40), C56(H56), C76(H76),
 C48(H48), C39(H39), C77(H77), C37(H37), C97(H97), C20(H20), C78(H78), C8(H8),
 C60(H60), C57(H57), C19(H19), C38(H38), C18(H18), C96(H96), C88(H88), C59(H59),
  C100(H100), C17(H17), C80(H80), C79(H79), C98(H98), C58(H58), C99(H99)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C94(H94A,H94B,H94C), C12(H12A,H12B,H12C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C66(H66A,
 H66B,H66C), C54(H54A,H54B,H54C), C32(H32A,H32B,H32C), C68(H68A,H68B,H68C),
 C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C6(H6A,H6B,H6C), C46(H46A,H46B,H46C),
  C34(H34A,H34B,H34C), C44(H44A,H44B,H44C), C83(H83A,H83B,H83C), C14A(H14A,H14B,
 H14C), C62A(H62A,H62B,H62C), C3A(H3AA,H3AB,H3AC), C86(H86A,H86B,H86C),
 C84(H84A,H84B,H84C), C63(H63A,H63B,H63C), C92A(H92A,H92B,H92C), C26(H26A,H26B,
 H26C), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C81(H81A,H81B,H81C), C4A(H4AA,H4AB,
 H4AC), C14(H14D,H14E,H14F), C1A(H1AA,H1AB,H1AC), C3(H3A,H3B,H3C), C24(H24A,
 H24B,H24C), C62(H62D,H62E,H62F), C63A(H63D,H63E,H63F), C83A(H83D,H83E,H83F),
 C81A(H81D,H81E,H81F), C92(H92D,H92E,H92F), C26A(H26D,H26E,H26F), C24A(H24D,
 H24E,H24F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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
P2 P 0.28633(8) 0.07167(7) 0.18618(3) 0.03832(17) Uani 1 1 d . . . . .
P3 P 0.92284(9) 0.04986(8) 0.90174(3) 0.04238(19) Uani 1 1 d . . . . .
P5 P 0.84438(9) 0.99126(8) 0.59471(3) 0.04334(19) Uani 1 1 d . . . . .
P1 P 0.72346(15) 0.68212(18) 0.24182(5) 0.0490(6) Uani 0.662(5) 1 d . . P A 1
P4 P 0.3815(2) 0.45956(18) 0.54442(9) 0.0496(7) Uani 0.492(4) 1 d . . P B 1
O14 O 0.7929(2) -0.0026(2) 0.86745(9) 0.0455(5) Uani 1 1 d . . . . .
O25 O 0.7217(3) 1.0670(2) 0.58664(10) 0.0555(6) Uani 1 1 d . . . . .
O13 O 0.8941(3) 0.0989(3) 0.95129(9) 0.0548(6) Uani 1 1 d . . . . .
O9 O 0.2821(3) 0.1390(3) 0.13627(9) 0.0528(6) Uani 1 1 d . . . . .
O8 O 0.3199(2) 0.1827(2) 0.22519(8) 0.0430(5) Uani 1 1 d . . . . .
O7 O 0.1633(3) -0.0093(2) 0.19526(10) 0.0540(6) Uani 1 1 d . . . . .
O26 O 0.8555(3) 0.9216(2) 0.64407(8) 0.0490(6) Uani 1 1 d . . . . .
O27 O 0.8592(3) 0.8838(2) 0.55482(9) 0.0507(6) Uani 1 1 d . . . . .
O30 O 0.9756(4) 1.0588(3) 0.75671(10) 0.0642(7) Uani 1 1 d . . . . .
O23 O 0.7454(4) 0.3943(3) 0.62089(10) 0.0690(8) Uani 1 1 d . . . . .
O15 O 1.0164(3) -0.0651(3) 0.89804(10) 0.0603(7) Uani 1 1 d . . . . .
O5 O 1.1404(3) 0.6731(3) 0.16609(10) 0.0608(7) Uani 1 1 d . . . . .
O12 O 0.3966(3) 0.0157(3) 0.01954(10) 0.0677(8) Uani 1 1 d . . . . .
O17 O 1.1358(3) 0.3804(3) 0.96514(12) 0.0731(9) Uani 1 1 d . . . . .
O16 O 0.7026(3) 0.3845(3) 0.94156(10) 0.0584(6) Uani 1 1 d . . . . .
N6 N 1.1135(3) 0.2454(3) 0.89699(11) 0.0463(6) Uani 1 1 d . . . . .
N5 N 0.9258(3) 0.3674(3) 0.91811(10) 0.0401(6) Uani 1 1 d . . . . .
N1 N 0.9454(3) 0.7721(3) 0.19093(10) 0.0442(6) Uani 1 1 d . . . . .
O4 O 0.7952(3) 0.8782(4) 0.14372(13) 0.0816(10) Uani 1 1 d . . . . .
N3 N 0.5335(3) 0.0163(3) 0.09058(10) 0.0426(6) Uani 1 1 d . . . . .
N7 N 0.5330(3) 0.2935(3) 0.59653(11) 0.0527(7) Uani 1 1 d . . . . .
N10 N 1.1144(3) 1.0593(3) 0.69181(10) 0.0505(7) Uani 1 1 d . . . . .
O10 O 0.6350(3) 0.0523(4) 0.25746(11) 0.0830(10) Uani 1 1 d . . . . .
O29 O 1.2562(4) 0.9059(4) 0.66588(13) 0.0825(10) Uani 1 1 d . . . . .
O18 O 1.2878(3) 0.1363(4) 0.86603(16) 0.0860(11) Uani 1 1 d . . . . .
O28 O 1.1792(4) 1.0244(5) 0.52646(12) 0.0959(13) Uani 1 1 d . . . . .
N2 N 1.1073(4) 0.6962(3) 0.24901(11) 0.0554(8) Uani 1 1 d . . . . .
O11 O 0.6909(4) 0.1730(3) 0.12022(12) 0.0875(11) Uani 1 1 d . . . . .
C15 C 1.1844(4) 0.8320(4) 0.32329(12) 0.0507(8) Uani 1 1 d . . . . .
C35 C 0.4821(4) -0.2027(3) 0.06152(12) 0.0438(7) Uani 1 1 d . . . . .
C42 C 0.6494(4) 0.0434(3) 0.87163(13) 0.0474(8) Uani 1 1 d . . . . .
H42 H 0.656579 0.131342 0.884931 0.057 Uiso 1 1 calc R U . . .
O22 O 0.3857(4) 0.1914(4) 0.64437(14) 0.0900(11) Uani 1 1 d . . . . .
C29 C 0.4731(3) -0.1035(3) 0.10031(12) 0.0402(7) Uani 1 1 d . . . . .
O6A O 1.1521(14) 0.5712(13) 0.3111(5) 0.082(3) Uani 0.628(16) 1 d . . P C 2
N9 N 1.1370(4) 1.0142(3) 0.60738(11) 0.0547(8) Uani 1 1 d . . . . .
C74 C 1.0644(4) 1.1777(3) 0.68065(13) 0.0484(8) Uani 1 1 d . . . . .
C90 C 0.6607(5) 0.3538(3) 0.58849(13) 0.0584(10) Uani 1 1 d . . . . .
C16 C 1.3267(4) 0.8301(4) 0.31462(15) 0.0589(10) Uani 1 1 d . . . . .
H16 H 1.355893 0.795557 0.284203 0.071 Uiso 1 1 calc R U . . .
C52 C 1.0657(4) 0.3347(3) 0.93008(13) 0.0481(8) Uani 1 1 d . . . . .
N8 N 0.6847(5) 0.3656(3) 0.53799(12) 0.0798(14) Uani 1 1 d . . . . .
C73 C 1.0114(4) 1.1928(4) 0.63482(13) 0.0494(8) Uani 1 1 d . . . . .
H73 H 0.975854 1.269833 0.625783 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4292(3) -0.1204(3) 0.14494(13) 0.0428(7) Uani 1 1 d . . . . .
H28 H 0.387173 -0.198189 0.152582 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9012(4) 0.8219(4) 0.14604(14) 0.0522(8) Uani 1 1 d . . . . .
N4 N 0.5758(3) 0.0590(3) 0.17599(10) 0.0452(6) Uani 1 1 d . . . . .
C10 C 1.0691(4) 0.7112(3) 0.19855(12) 0.0460(7) Uani 1 1 d . . . . .
C49 C 0.8686(3) 0.3507(3) 0.86766(11) 0.0366(6) Uani 1 1 d . . . . .
C9 C 1.0739(4) 0.7894(3) 0.28485(12) 0.0489(8) Uani 1 1 d . . . . .
C72 C 1.0093(4) 1.0851(3) 0.59790(13) 0.0490(8) Uani 1 1 d . . . . .
H72 H 1.017726 1.120482 0.564713 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3778(4) -0.2987(4) 0.05561(15) 0.0548(9) Uani 1 1 d . . . . .
H36 H 0.298609 -0.298558 0.075766 0.066 Uiso 1 1 calc R U . . .
C40 C 0.5977(4) -0.2062(4) 0.03197(14) 0.0543(9) Uani 1 1 d . . . . .
H40 H 0.670117 -0.141856 0.035558 0.065 Uiso 1 1 calc R U . . .
C56 C 0.6762(4) 0.4276(4) 0.81244(15) 0.0530(8) Uani 1 1 d . . . . .
H56 H 0.647818 0.344227 0.802826 0.064 Uiso 1 1 calc R U . . .
C76 C 0.9995(5) 1.3785(4) 0.72071(14) 0.0564(9) Uani 1 1 d . . . . .
H76 H 0.918244 1.377636 0.698322 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4459(3) -0.0167(3) 0.18332(12) 0.0411(7) Uani 1 1 d . . . . .
H27 H 0.460359 -0.054998 0.215985 0.049 Uiso 1 1 calc R U . . .
C55 C 0.7870(3) 0.4528(3) 0.84799(12) 0.0417(7) Uani 1 1 d . . . . .
C48 C 0.9058(3) 0.2523(3) 0.84188(11) 0.0372(6) Uani 1 1 d . . . . .
H48 H 0.868051 0.235068 0.808933 0.045 Uiso 1 1 calc R U . . .
C65 C 0.7388(4) 0.8360(4) 0.65732(14) 0.0544(9) Uani 1 1 d . . . . .
H65 H 0.683474 0.803088 0.626594 0.065 Uiso 1 1 calc R U . . .
C53 C 1.2581(4) 0.2261(5) 0.89139(18) 0.0634(11) Uani 1 1 d . . . . .
C33 C 0.4949(5) 0.0652(4) 0.04446(14) 0.0575(9) Uani 1 1 d . . . . .
C50 C 0.8271(4) 0.3877(3) 0.95470(13) 0.0471(7) Uani 1 1 d . . . . .
C47 C 1.0083(3) 0.1687(3) 0.86542(12) 0.0406(7) Uani 1 1 d . . . . .
H47 H 1.059304 0.125847 0.838701 0.049 Uiso 1 1 calc R U . . .
C75 C 1.0904(4) 1.2804(4) 0.71882(13) 0.0510(9) Uani 1 1 d . . . . .
C51 C 0.8799(6) 0.4112(6) 1.00710(15) 0.0802(14) Uani 1 1 d . . . . .
H51A H 0.936904 0.489469 1.010482 0.120 Uiso 1 1 calc R U . . .
H51B H 0.938693 0.343416 1.017308 0.120 Uiso 1 1 calc R U . . .
H51C H 0.798843 0.416210 1.028082 0.120 Uiso 1 1 calc R U . . .
C89 C 0.6222(5) 0.2753(3) 0.50197(13) 0.0532(9) Uani 1 1 d . . . . .
C39 C 0.6079(5) -0.3031(5) -0.00273(16) 0.0673(11) Uani 1 1 d . . . . .
H39 H 0.687355 -0.304938 -0.022754 0.081 Uiso 1 1 calc R U . . .
C77 C 1.0263(5) 1.4768(4) 0.75470(16) 0.0661(11) Uani 1 1 d . . . . .
H77 H 0.962853 1.542430 0.755837 0.079 Uiso 1 1 calc R U . . .
C71 C 1.1777(4) 0.9860(4) 0.65574(15) 0.0571(9) Uani 1 1 d . . . . .
O20B O 0.274(3) 0.4478(12) 0.4971(4) 0.065(5) Uani 0.40(5) 1 d . . P B 1
C69 C 1.0683(5) 1.0084(4) 0.73594(14) 0.0595(10) Uani 1 1 d . . . . .
C94 C 0.6102(5) 0.2487(4) 0.68368(15) 0.0601(10) Uani 1 1 d . . . . .
H94A H 0.697963 0.213407 0.672964 0.090 Uiso 1 1 calc R U . . .
H94B H 0.574621 0.202134 0.710930 0.090 Uiso 1 1 calc R U . . .
H94C H 0.629794 0.335586 0.694847 0.090 Uiso 1 1 calc R U . . .
C22 C 0.3244(4) 0.1650(4) 0.27859(12) 0.0510(8) Uani 1 1 d . . . . .
H22 H 0.366330 0.083789 0.285255 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3891(5) -0.3936(4) 0.02076(18) 0.0682(11) Uani 1 1 d . . . . .
H37 H 0.316810 -0.457942 0.016688 0.082 Uiso 1 1 calc R U . . .
O1 O 0.5866(5) 0.7268(5) 0.2524(2) 0.0761(15) Uani 0.662(5) 1 d . . P A 1
C97 C 0.7343(6) 0.1374(5) 0.38141(17) 0.0769(13) Uani 1 1 d . . . . .
H97 H 0.690822 0.105607 0.350697 0.092 Uiso 1 1 calc R U . . .
C12 C 0.9865(5) 0.8038(5) 0.10237(14) 0.0675(12) Uani 1 1 d . . . . .
H12A H 1.083254 0.839188 0.109958 0.101 Uiso 1 1 calc R U . . .
H12B H 0.942661 0.845241 0.074396 0.101 Uiso 1 1 calc R U . . .
H12C H 0.990104 0.715065 0.093819 0.101 Uiso 1 1 calc R U . . .
C20 C 1.1456(5) 0.8813(4) 0.36855(14) 0.0632(11) Uani 1 1 d . . . . .
H20 H 1.047850 0.882103 0.375322 0.076 Uiso 1 1 calc R U . . .
C7 C 0.8559(4) 0.7954(5) 0.23283(14) 0.0662(12) Uani 1 1 d . . . . .
H7A H 0.802421 0.869571 0.223686 0.079 Uiso 0.662(5) 1 calc R U P A 1
H7B H 0.776574 0.851026 0.225067 0.079 Uiso 0.338(5) 1 calc R U P A 2
C41 C 0.5828(5) 0.0371(5) 0.82009(16) 0.0660(11) Uani 1 1 d . . . . .
H41A H 0.644952 0.081885 0.798488 0.099 Uiso 1 1 calc R U . . .
H41B H 0.490347 0.074933 0.820016 0.099 Uiso 1 1 calc R U . . .
H41C H 0.569598 -0.049693 0.808037 0.099 Uiso 1 1 calc R U . . .
C30 C 0.6081(4) 0.0893(4) 0.12831(13) 0.0517(8) Uani 1 1 d . . . . .
C43 C 0.5739(5) -0.0357(5) 0.90669(19) 0.0736(12) Uani 1 1 d . . . . .
H43A H 0.560402 -0.120578 0.892366 0.110 Uiso 1 1 calc R U . . .
H43B H 0.481107 -0.002504 0.912606 0.110 Uiso 1 1 calc R U . . .
H43C H 0.630884 -0.035984 0.938044 0.110 Uiso 1 1 calc R U . . .
C31 C 0.6701(4) 0.0856(5) 0.21783(16) 0.0649(11) Uani 1 1 d . . . . .
C78 C 1.1439(6) 1.4801(5) 0.78679(16) 0.0734(14) Uani 1 1 d . . . . .
H78 H 1.162167 1.548201 0.810022 0.088 Uiso 1 1 calc R U . . .
O24A O 0.6933(14) 0.5004(10) 0.4792(3) 0.069(3) Uani 0.453(12) 1 d . . P D 2
C8 C 0.9481(4) 0.8395(5) 0.27750(14) 0.0607(11) Uani 1 1 d . . . . .
H8 H 0.917939 0.901524 0.300002 0.073 Uiso 1 1 calc R U . . .
C45 C 1.1204(5) -0.0999(4) 0.93534(16) 0.0625(10) Uani 1 1 d . . . . .
H45 H 1.176420 -0.023536 0.948486 0.075 Uiso 1 1 calc R U . . .
C60 C 0.8259(5) 0.5746(3) 0.86172(16) 0.0571(9) Uani 1 1 d . . . . .
H60 H 0.901448 0.592618 0.886040 0.069 Uiso 1 1 calc R U . . .
O21 O 0.3065(6) 0.4752(4) 0.59144(17) 0.1150(15) Uani 1 1 d . . . . .
C95 C 0.7129(4) 0.2316(3) 0.46283(13) 0.0515(8) Uani 1 1 d . . . . .
C57 C 0.6065(5) 0.5243(4) 0.79082(18) 0.0683(11) Uani 1 1 d . . . . .
H57 H 0.531345 0.506517 0.766331 0.082 Uiso 1 1 calc R U . . .
C19 C 1.2478(6) 0.9295(5) 0.40397(16) 0.0714(12) Uani 1 1 d . . . . .
H19 H 1.219770 0.963114 0.434701 0.086 Uiso 1 1 calc R U . . .
C38 C 0.5041(5) -0.3962(5) -0.00830(18) 0.0710(13) Uani 1 1 d . . . . .
H38 H 0.511413 -0.462379 -0.032147 0.085 Uiso 1 1 calc R U . . .
C18 C 1.3872(6) 0.9286(5) 0.39475(18) 0.0731(13) Uani 1 1 d . . . . .
H18 H 1.456801 0.962577 0.418927 0.088 Uiso 1 1 calc R U . . .
C96 C 0.6510(5) 0.1859(4) 0.41772(15) 0.0620(10) Uani 1 1 d . . . . .
H96 H 0.550957 0.187687 0.411502 0.074 Uiso 1 1 calc R U . . .
C93 C 0.5008(5) 0.2412(4) 0.64138(15) 0.0567(9) Uani 1 1 d . . . . .
C21 C 0.1791(5) 0.1654(5) 0.29711(17) 0.0719(12) Uani 1 1 d . . . . .
H21A H 0.136814 0.244298 0.290178 0.108 Uiso 1 1 calc R U . . .
H21B H 0.184497 0.154944 0.332853 0.108 Uiso 1 1 calc R U . . .
H21C H 0.120081 0.097189 0.280510 0.108 Uiso 1 1 calc R U . . .
C23 C 0.4216(6) 0.2679(6) 0.3021(2) 0.0864(16) Uani 1 1 d . . . . .
H23A H 0.512934 0.268115 0.286527 0.130 Uiso 1 1 calc R U . . .
H23B H 0.437186 0.255085 0.337495 0.130 Uiso 1 1 calc R U . . .
H23C H 0.378117 0.347420 0.297616 0.130 Uiso 1 1 calc R U . . .
C66 C 0.8085(6) 0.7310(5) 0.6824(2) 0.0777(13) Uani 1 1 d . . . . .
H66A H 0.877979 0.695655 0.660940 0.117 Uiso 1 1 calc R U . . .
H66B H 0.735866 0.666983 0.688821 0.117 Uiso 1 1 calc R U . . .
H66C H 0.856781 0.762284 0.713746 0.117 Uiso 1 1 calc R U . . .
C88 C 0.4936(4) 0.2322(5) 0.50986(15) 0.0663(12) Uani 1 1 d . . . . .
H88 H 0.445412 0.172871 0.487152 0.080 Uiso 1 1 calc R U . . .
C54 C 1.3674(4) 0.3165(6) 0.9151(2) 0.0898(17) Uani 1 1 d . . . . .
H54A H 1.339314 0.400885 0.909260 0.135 Uiso 1 1 calc R U . . .
H54B H 1.459232 0.303185 0.901044 0.135 Uiso 1 1 calc R U . . .
H54C H 1.375679 0.304974 0.950801 0.135 Uiso 1 1 calc R U . . .
C13A C 1.1264(13) 0.5802(10) 0.2673(4) 0.062(2) Uani 0.628(16) 1 d . . P C 2
C59 C 0.7569(6) 0.6707(4) 0.8407(2) 0.0727(12) Uani 1 1 d . . . . .
H59 H 0.784573 0.754158 0.850542 0.087 Uiso 1 1 calc R U . . .
C100 C 0.8591(5) 0.2295(5) 0.47071(18) 0.0727(13) Uani 1 1 d . . . . .
H100 H 0.903346 0.261516 0.501284 0.087 Uiso 1 1 calc R U . . .
C17 C 1.4287(5) 0.8792(5) 0.35086(19) 0.0730(13) Uani 1 1 d . . . . .
H17 H 1.526898 0.878128 0.344846 0.088 Uiso 1 1 calc R U . . .
C80 C 1.2091(4) 1.2841(4) 0.75163(15) 0.0601(10) Uani 1 1 d . . . . .
H80 H 1.272095 1.218084 0.751049 0.072 Uiso 1 1 calc R U . . .
C32 C 0.8123(5) 0.1499(7) 0.2125(2) 0.102(2) Uani 1 1 d . . . . .
H32A H 0.865736 0.101709 0.189018 0.154 Uiso 1 1 calc R U . . .
H32B H 0.865343 0.157392 0.244705 0.154 Uiso 1 1 calc R U . . .
H32C H 0.798799 0.232619 0.200265 0.154 Uiso 1 1 calc R U . . .
C79 C 1.2361(5) 1.3845(5) 0.78542(16) 0.0708(13) Uani 1 1 d . . . . .
H79 H 1.318016 1.387217 0.807573 0.085 Uiso 1 1 calc R U . . .
C68 C 1.3545(6) 0.9243(7) 0.5733(2) 0.0987(19) Uani 1 1 d . . . . .
H68A H 1.332301 0.836197 0.577635 0.148 Uiso 1 1 calc R U . . .
H68B H 1.409255 0.960213 0.602725 0.148 Uiso 1 1 calc R U . . .
H68C H 1.410483 0.933336 0.544237 0.148 Uiso 1 1 calc R U . . .
C64 C 0.6435(6) 0.9048(5) 0.6897(2) 0.0790(14) Uani 1 1 d . . . . .
H64A H 0.699149 0.941510 0.718809 0.118 Uiso 1 1 calc R U . . .
H64B H 0.568951 0.847513 0.700360 0.118 Uiso 1 1 calc R U . . .
H64C H 0.599812 0.970454 0.671338 0.118 Uiso 1 1 calc R U . . .
C67 C 1.2205(5) 0.9894(5) 0.56634(18) 0.0752(14) Uani 1 1 d . . . . .
C98 C 0.8782(7) 0.1353(6) 0.3898(2) 0.0913(17) Uani 1 1 d . . . . .
H98 H 0.934252 0.102000 0.364854 0.110 Uiso 1 1 calc R U . . .
O3B O 0.6540(15) 0.6019(14) 0.2052(5) 0.092(3) Uani 0.336(9) 1 d . U P A 2
O19 O 0.4959(6) 0.5538(5) 0.5447(2) 0.0560(14) Uani 0.492(4) 1 d . . P B 1
C2 C 0.7300(8) 0.5491(7) 0.3265(2) 0.1012(18) Uani 1 1 d D U . . .
H2B H 0.628634 0.529690 0.333653 0.121 Uiso 0.588(11) 1 calc R U P A 2
H2A H 0.709940 0.460565 0.314956 0.121 Uiso 0.412(11) 1 calc R U P A 1
C70 C 1.1373(8) 0.8982(6) 0.7557(2) 0.0921(17) Uani 1 1 d . . . . .
H70A H 1.095999 0.877356 0.786810 0.138 Uiso 1 1 calc R U . . .
H70B H 1.239633 0.916978 0.761656 0.138 Uiso 1 1 calc R U . . .
H70C H 1.121443 0.827844 0.731650 0.138 Uiso 1 1 calc R U . . .
C25 C 0.1607(7) 0.2036(7) 0.1181(2) 0.106(2) Uani 1 1 d D . . . .
H25 H 0.110739 0.233342 0.147678 0.127 Uiso 0.694(11) 1 calc R U P E 1
H25A H 0.224139 0.268881 0.104682 0.127 Uiso 0.306(11) 1 calc R U P E 2
C58 C 0.6461(6) 0.6446(4) 0.8048(2) 0.0755(13) Uani 1 1 d . . . . .
H58 H 0.598175 0.710312 0.790172 0.091 Uiso 1 1 calc R U . . .
C6 C 0.6803(11) 0.5086(7) 0.1183(2) 0.129(3) Uani 1 1 d . . . . .
H6A H 0.652594 0.575710 0.097209 0.194 Uiso 1 1 calc R U . . .
H6B H 0.644747 0.428929 0.102595 0.194 Uiso 1 1 calc R U . . .
H6C H 0.784214 0.509659 0.122774 0.194 Uiso 1 1 calc R U . . .
C46 C 1.2178(5) -0.1828(5) 0.9100(2) 0.0812(14) Uani 1 1 d . . . . .
H46A H 1.164955 -0.259266 0.897780 0.122 Uiso 1 1 calc R U . . .
H46B H 1.295446 -0.202875 0.933379 0.122 Uiso 1 1 calc R U . . .
H46C H 1.257038 -0.140990 0.882157 0.122 Uiso 1 1 calc R U . . .
C87 C 0.4234(5) 0.2774(6) 0.55518(18) 0.0863(17) Uani 1 1 d . . . . .
H87 H 0.337935 0.225195 0.562885 0.104 Uiso 0.492(4) 1 calc R U P B 1
H87A H 0.368909 0.200982 0.564102 0.104 Uiso 0.508(4) 1 calc R U P B 2
C34 C 0.5859(8) 0.1711(6) 0.0268(2) 0.0967(18) Uani 1 1 d . . . . .
H34A H 0.563599 0.180254 -0.008577 0.145 Uiso 1 1 calc R U . . .
H34B H 0.686529 0.153844 0.032167 0.145 Uiso 1 1 calc R U . . .
H34C H 0.566400 0.247908 0.045222 0.145 Uiso 1 1 calc R U . . .
C44 C 1.0532(7) -0.1577(7) 0.9766(2) 0.102(2) Uani 1 1 d . . . . .
H44A H 0.997023 -0.096945 0.993801 0.153 Uiso 1 1 calc R U . . .
H44B H 1.126958 -0.186271 0.999758 0.153 Uiso 1 1 calc R U . . .
H44C H 0.990923 -0.228326 0.963937 0.153 Uiso 1 1 calc R U . . .
C61 C 0.7858(19) 0.8929(9) 0.5011(4) 0.057(3) Uani 0.521(17) 1 d . . P F 1
H61 H 0.764952 0.981056 0.495298 0.069 Uiso 0.521(17) 1 calc R U P F 1
C99 C 0.9427(6) 0.1807(7) 0.4339(2) 0.0939(19) Uani 1 1 d . . . . .
H99 H 1.042988 0.179110 0.439584 0.113 Uiso 1 1 calc R U . . .
C82 C 0.2798(9) 0.5023(7) 0.4594(3) 0.119(3) Uani 1 1 d D . . . .
H82 H 0.386043 0.502720 0.461073 0.143 Uiso 0.736(11) 1 calc R U P B 1
H82A H 0.299422 0.588980 0.473333 0.143 Uiso 0.264(11) 1 calc R U P B 2
C83 C 0.269(2) 0.4107(12) 0.4176(4) 0.163(5) Uani 0.736(11) 1 d D U P B 1
H83A H 0.171286 0.374194 0.413774 0.245 Uiso 0.736(11) 1 calc R U P B 1
H83B H 0.335115 0.345449 0.423854 0.245 Uiso 0.736(11) 1 calc R U P B 1
H83C H 0.291792 0.451292 0.387342 0.245 Uiso 0.736(11) 1 calc R U P B 1
C14A C 1.1147(14) 0.4714(7) 0.2301(4) 0.086(3) Uani 0.628(16) 1 d . U P C 2
H14A H 1.047042 0.488484 0.202813 0.129 Uiso 0.628(16) 1 calc R U P C 2
H14B H 1.081274 0.397027 0.246182 0.129 Uiso 0.628(16) 1 calc R U P C 2
H14C H 1.208161 0.457964 0.217293 0.129 Uiso 0.628(16) 1 calc R U P C 2
C62A C 0.9505(19) 0.7954(16) 0.4833(6) 0.084(5) Uani 0.479(17) 1 d . . P F 2
H62A H 1.046234 0.800301 0.499584 0.126 Uiso 0.479(17) 1 calc R U P F 2
H62B H 0.957339 0.803840 0.447675 0.126 Uiso 0.479(17) 1 calc R U P F 2
H62C H 0.903439 0.715161 0.489103 0.126 Uiso 0.479(17) 1 calc R U P F 2
C3A C 0.8010(14) 0.4360(10) 0.3332(5) 0.106(3) Uani 0.588(11) 1 d D U P A 2
H3AA H 0.768233 0.397226 0.362720 0.159 Uiso 0.588(11) 1 calc R U P A 2
H3AB H 0.903915 0.454157 0.337224 0.159 Uiso 0.588(11) 1 calc R U P A 2
H3AC H 0.779379 0.379553 0.304183 0.159 Uiso 0.588(11) 1 calc R U P A 2
C86 C 0.3691(13) 0.5632(9) 0.6705(3) 0.151(3) Uani 1 1 d . U . . .
H86A H 0.352848 0.638904 0.690227 0.226 Uiso 1 1 calc R U . . .
H86B H 0.469786 0.561804 0.663352 0.226 Uiso 1 1 calc R U . . .
H86C H 0.343164 0.490737 0.689037 0.226 Uiso 1 1 calc R U . . .
C91A C 0.6862(13) 0.4893(8) 0.5228(3) 0.054(3) Uani 0.453(12) 1 d . . P D 2
C85 C 0.2843(12) 0.5606(11) 0.6254(4) 0.167(3) Uani 1 1 d . U . . .
H85 H 0.330910 0.633241 0.610128 0.200 Uiso 1 1 calc R U . . .
C84 C 0.1394(13) 0.6049(13) 0.6267(5) 0.198(4) Uani 1 1 d . U . . .
H84A H 0.075897 0.554691 0.603071 0.297 Uiso 1 1 calc R U . . .
H84B H 0.139836 0.691771 0.617910 0.297 Uiso 1 1 calc R U . . .
H84C H 0.105958 0.597880 0.660076 0.297 Uiso 1 1 calc R U . . .
C5 C 0.6198(9) 0.5258(10) 0.1662(3) 0.132(3) Uani 1 1 d . . . . .
H5A H 0.534482 0.577028 0.162631 0.158 Uiso 0.495(14) 1 calc R U P A 1
H5B H 0.660022 0.450733 0.180729 0.158 Uiso 0.505(14) 1 calc R U P A 2
C63 C 0.6512(10) 0.8155(12) 0.4973(4) 0.075(4) Uani 0.521(17) 1 d . . P F 1
H63A H 0.670688 0.731117 0.506509 0.112 Uiso 0.521(17) 1 calc R U P F 1
H63B H 0.610246 0.813331 0.463235 0.112 Uiso 0.521(17) 1 calc R U P F 1
H63C H 0.583895 0.850829 0.519633 0.112 Uiso 0.521(17) 1 calc R U P F 1
C92A C 0.6984(14) 0.5957(9) 0.5597(4) 0.076(4) Uani 0.453(12) 1 d . . P D 2
H92A H 0.622965 0.587084 0.582892 0.114 Uiso 0.453(12) 1 calc R U P D 2
H92B H 0.689052 0.673093 0.542684 0.114 Uiso 0.453(12) 1 calc R U P D 2
H92C H 0.791379 0.596986 0.577871 0.114 Uiso 0.453(12) 1 calc R U P D 2
C26 C 0.2258(10) 0.3222(7) 0.0941(3) 0.094(3) Uani 0.694(11) 1 d D U P E 1
H26A H 0.297529 0.364395 0.117302 0.141 Uiso 0.694(11) 1 calc R U P E 1
H26B H 0.149957 0.378560 0.086409 0.141 Uiso 0.694(11) 1 calc R U P E 1
H26C H 0.270091 0.297181 0.063585 0.141 Uiso 0.694(11) 1 calc R U P E 1
C1 C 0.6045(19) 0.5652(19) 0.3630(6) 0.106(5) Uani 0.412(11) 1 d . . P A 1
H1A H 0.594496 0.491301 0.382357 0.159 Uiso 0.412(11) 1 calc R U P A 1
H1B H 0.515334 0.576192 0.343742 0.159 Uiso 0.412(11) 1 calc R U P A 1
H1C H 0.626689 0.638046 0.385439 0.159 Uiso 0.412(11) 1 calc R U P A 1
C4 C 0.5828(17) 0.4138(13) 0.1938(6) 0.105(4) Uani 0.495(14) 1 d . U P A 1
H4A H 0.656434 0.353580 0.190106 0.158 Uiso 0.495(14) 1 calc R U P A 1
H4B H 0.490949 0.376748 0.180453 0.158 Uiso 0.495(14) 1 calc R U P A 1
H4C H 0.576583 0.437565 0.228864 0.158 Uiso 0.495(14) 1 calc R U P A 1
C81 C 0.281(2) 0.6262(11) 0.4556(5) 0.176(5) Uani 0.736(11) 1 d D U P B 1
H81A H 0.320220 0.647857 0.424246 0.264 Uiso 0.736(11) 1 calc R U P B 1
H81B H 0.339916 0.666674 0.483144 0.264 Uiso 0.736(11) 1 calc R U P B 1
H81C H 0.183647 0.653967 0.456581 0.264 Uiso 0.736(11) 1 calc R U P B 1
O1A O 0.8801(11) 0.5049(8) 0.2397(3) 0.068(3) Uani 0.338(5) 1 d . . P A 2
O2B O 0.7257(14) 0.6299(10) 0.2959(4) 0.070(2) Uani 0.336(9) 1 d . U P A 2
P1A P 0.7830(4) 0.6060(4) 0.24508(13) 0.0534(12) Uani 0.338(5) 1 d . . P A 2
P6 P 0.28950(18) 0.38229(19) 0.54970(7) 0.0498(6) Uani 0.508(4) 1 d . . P B 2
O31 O 0.1431(6) 0.3372(7) 0.5448(3) 0.081(2) Uani 0.508(4) 1 d . . P B 2
C4A C 0.4827(19) 0.4898(18) 0.1699(7) 0.129(5) Uani 0.505(14) 1 d . U P A 2
H4AA H 0.463480 0.482394 0.204779 0.193 Uiso 0.505(14) 1 calc R U P A 2
H4AB H 0.462839 0.409488 0.152063 0.193 Uiso 0.505(14) 1 calc R U P A 2
H4AC H 0.421688 0.551368 0.155464 0.193 Uiso 0.505(14) 1 calc R U P A 2
C14 C 1.228(3) 0.4955(14) 0.2217(7) 0.090(5) Uani 0.372(16) 1 d . U P C 1
H14D H 1.144123 0.479222 0.198991 0.135 Uiso 0.372(16) 1 calc R U P C 1
H14E H 1.255511 0.418055 0.236125 0.135 Uiso 0.372(16) 1 calc R U P C 1
H14F H 1.306770 0.529731 0.203678 0.135 Uiso 0.372(16) 1 calc R U P C 1
C13 C 1.194(2) 0.5863(16) 0.2621(6) 0.062(4) Uani 0.372(16) 1 d . . P C 1
O6 O 1.213(2) 0.567(2) 0.3048(8) 0.069(4) Uani 0.372(16) 1 d . . P C 1
C1A C 0.7809(16) 0.6537(13) 0.3632(4) 0.118(4) Uani 0.588(11) 1 d D U P A 2
H1AA H 0.737380 0.730291 0.353779 0.178 Uiso 0.588(11) 1 calc R U P A 2
H1AB H 0.884646 0.664885 0.363280 0.178 Uiso 0.588(11) 1 calc R U P A 2
H1AC H 0.753617 0.633473 0.396356 0.178 Uiso 0.588(11) 1 calc R U P A 2
C3 C 0.862(2) 0.535(2) 0.3620(6) 0.111(5) Uani 0.412(11) 1 d . U P A 1
H3A H 0.860468 0.450272 0.373811 0.167 Uiso 0.412(11) 1 calc R U P A 1
H3B H 0.860545 0.594233 0.390263 0.167 Uiso 0.412(11) 1 calc R U P A 1
H3C H 0.948599 0.549974 0.344437 0.167 Uiso 0.412(11) 1 calc R U P A 1
C24 C 0.0616(10) 0.1329(9) 0.0879(4) 0.095(3) Uani 0.694(11) 1 d D U P E 1
H24A H 0.103948 0.109088 0.056869 0.143 Uiso 0.694(11) 1 calc R U P E 1
H24B H -0.021727 0.181428 0.080768 0.143 Uiso 0.694(11) 1 calc R U P E 1
H24C H 0.032663 0.058294 0.104615 0.143 Uiso 0.694(11) 1 calc R U P E 1
C62 C 0.8919(18) 0.8498(19) 0.4661(5) 0.095(5) Uani 0.521(17) 1 d . . P F 1
H62D H 0.981629 0.898763 0.472566 0.143 Uiso 0.521(17) 1 calc R U P F 1
H62E H 0.855514 0.860208 0.432035 0.143 Uiso 0.521(17) 1 calc R U P F 1
H62F H 0.908251 0.762168 0.470640 0.143 Uiso 0.521(17) 1 calc R U P F 1
C63A C 0.7127(15) 0.8956(11) 0.4829(4) 0.071(4) Uani 0.479(17) 1 d . . P F 2
H63D H 0.666895 0.813792 0.486933 0.106 Uiso 0.479(17) 1 calc R U P F 2
H63E H 0.711702 0.912140 0.447642 0.106 Uiso 0.479(17) 1 calc R U P F 2
H63F H 0.660857 0.958987 0.500325 0.106 Uiso 0.479(17) 1 calc R U P F 2
C61A C 0.8652(15) 0.8982(11) 0.5041(4) 0.052(3) Uani 0.479(17) 1 d . . P F 2
H61A H 0.913544 0.980095 0.498368 0.063 Uiso 0.479(17) 1 calc R U P F 2
C83A C 0.403(6) 0.522(3) 0.4185(12) 0.166(6) Uani 0.264(11) 1 d . U P B 2
H83D H 0.464265 0.451083 0.418612 0.248 Uiso 0.264(11) 1 calc R U P B 2
H83E H 0.460012 0.598114 0.427385 0.248 Uiso 0.264(11) 1 calc R U P B 2
H83F H 0.356302 0.527145 0.385512 0.248 Uiso 0.264(11) 1 calc R U P B 2
C81A C 0.146(6) 0.536(4) 0.4366(14) 0.171(6) Uani 0.264(11) 1 d . U P B 2
H81D H 0.162976 0.598364 0.412382 0.256 Uiso 0.264(11) 1 calc R U P B 2
H81E H 0.086237 0.569182 0.461981 0.256 Uiso 0.264(11) 1 calc R U P B 2
H81F H 0.097043 0.462048 0.419856 0.256 Uiso 0.264(11) 1 calc R U P B 2
C92 C 0.8675(12) 0.5529(9) 0.5546(4) 0.084(3) Uani 0.547(12) 1 d . . P D 1
H92D H 0.952710 0.512153 0.566428 0.125 Uiso 0.547(12) 1 calc R U P D 1
H92E H 0.810143 0.573620 0.582549 0.125 Uiso 0.547(12) 1 calc R U P D 1
H92F H 0.895638 0.628910 0.538566 0.125 Uiso 0.547(12) 1 calc R U P D 1
C91 C 0.7828(10) 0.4685(6) 0.5185(3) 0.052(2) Uani 0.547(12) 1 d . . P D 1
O24 O 0.7733(12) 0.4854(7) 0.4752(3) 0.069(2) Uani 0.547(12) 1 d . . P D 1
C26A C 0.072(2) 0.2874(18) 0.1322(8) 0.096(5) Uani 0.306(11) 1 d D U P E 2
H26D H 0.062585 0.285333 0.167984 0.143 Uiso 0.306(11) 1 calc R U P E 2
H26E H -0.021682 0.269347 0.115013 0.143 Uiso 0.306(11) 1 calc R U P E 2
H26F H 0.108168 0.369837 0.124082 0.143 Uiso 0.306(11) 1 calc R U P E 2
C24A C 0.130(2) 0.137(2) 0.0636(7) 0.083(5) Uani 0.306(11) 1 d D U P E 2
H24D H 0.186778 0.180417 0.039887 0.125 Uiso 0.306(11) 1 calc R U P E 2
H24E H 0.028954 0.140087 0.053615 0.125 Uiso 0.306(11) 1 calc R U P E 2
H24F H 0.156557 0.050586 0.064234 0.125 Uiso 0.306(11) 1 calc R U P E 2
O2A O 0.7994(7) 0.5984(6) 0.2808(3) 0.0785(17) Uani 0.664(9) 1 d . U P A 1
O3A O 0.7288(7) 0.5945(7) 0.1945(2) 0.0944(19) Uani 0.664(9) 1 d . U P A 1
O20A O 0.342(3) 0.4517(11) 0.5052(7) 0.089(5) Uani 0.60(5) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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
O9 P2 O8 101.98(14) . . ?
O9 P2 C27 103.09(14) . . ?
O8 P2 C27 107.50(14) . . ?
O7 P2 O9 117.03(15) . . ?
O7 P2 O8 115.50(14) . . ?
O7 P2 C27 110.55(16) . . ?
O14 P3 C47 104.15(14) . . ?
O13 P3 O14 117.54(15) . . ?
O13 P3 O15 117.59(15) . . ?
O13 P3 C47 111.66(16) . . ?
O15 P3 O14 98.11(15) . . ?
O15 P3 C47 106.03(16) . . ?
O25 P5 O26 117.18(15) . . ?
O25 P5 O27 115.46(15) . . ?
O25 P5 C72 111.20(17) . . ?
O26 P5 O27 102.16(14) . . ?
O26 P5 C72 102.50(15) . . ?
O27 P5 C72 107.00(16) . . ?
O1 P1 C7 115.8(3) . . ?
O1 P1 O2A 118.1(4) . . ?
O1 P1 O3A 116.4(3) . . ?
O2A P1 C7 102.5(3) . . ?
O3A P1 C7 102.3(3) . . ?
O3A P1 O2A 99.0(5) . . ?
O20B P4 C87 102.1(6) . . ?
O21 P4 O20B 112.2(10) . . ?
O21 P4 C87 93.9(3) . . ?
O19 P4 O20B 116.9(6) . . ?
O19 P4 O21 108.6(3) . . ?
O19 P4 C87 120.9(3) . . ?
C42 O14 P3 122.1(2) . . ?
C25 O9 P2 123.0(3) . . ?
C22 O8 P2 121.8(2) . . ?
C65 O26 P5 120.7(2) . . ?
P5 O27 C61 119.4(4) . . ?
C61A O27 P5 125.3(5) . . ?
C45 O15 P3 125.7(3) . . ?
C52 N6 C53 123.2(3) . . ?
C52 N6 C47 119.0(3) . . ?
C53 N6 C47 117.8(3) . . ?
C52 N5 C49 119.5(3) . . ?
C52 N5 C50 122.0(3) . . ?
C50 N5 C49 116.7(3) . . ?
C11 N1 C7 116.3(3) . . ?
C10 N1 C11 124.4(3) . . ?
C10 N1 C7 119.2(3) . . ?
C33 N3 C29 117.4(3) . . ?
C30 N3 C29 120.5(3) . . ?
C30 N3 C33 121.3(3) . . ?
C90 N7 C93 124.2(3) . . ?
C90 N7 C87 118.7(4) . . ?
C93 N7 C87 117.1(4) . . ?
C71 N10 C74 120.6(3) . . ?
C71 N10 C69 121.3(3) . . ?
C69 N10 C74 116.5(3) . . ?
C10 N2 C9 119.2(3) . . ?
C10 N2 C13 117.9(7) . . ?
C9 N2 C13 122.7(7) . . ?
C13A N2 C10 121.6(5) . . ?
C13A N2 C9 114.9(5) . . ?
C16 C15 C9 121.4(3) . . ?
C16 C15 C20 118.5(4) . . ?
C20 C15 C9 120.0(4) . . ?
C36 C35 C29 120.3(3) . . ?
C40 C35 C29 121.0(3) . . ?
C40 C35 C36 118.6(3) . . ?
O14 C42 H42 109.6 . . ?
O14 C42 C41 105.7(3) . . ?
O14 C42 C43 107.6(3) . . ?
C41 C42 H42 109.6 . . ?
C41 C42 C43 114.4(4) . . ?
C43 C42 H42 109.6 . . ?
N3 C29 C35 116.9(3) . . ?
C28 C29 N3 117.9(3) . . ?
C28 C29 C35 124.7(3) . . ?
C71 N9 C72 119.7(3) . . ?
C71 N9 C67 123.4(4) . . ?
C67 N9 C72 116.6(4) . . ?
N10 C74 C75 117.9(3) . . ?
C73 C74 N10 117.9(3) . . ?
C73 C74 C75 123.8(4) . . ?
O23 C90 N7 124.3(4) . . ?
O23 C90 N8 122.0(4) . . ?
N7 C90 N8 113.7(3) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
O17 C52 N6 124.2(3) . . ?
O17 C52 N5 122.8(4) . . ?
N6 C52 N5 113.0(3) . . ?
C90 N8 C89 119.7(3) . . ?
C90 N8 C91A 114.2(5) . . ?
C90 N8 C91 123.7(4) . . ?
C89 N8 C91 116.4(4) . . ?
C91A N8 C89 114.7(4) . . ?
C74 C73 H73 120.8 . . ?
C74 C73 C72 118.4(4) . . ?
C72 C73 H73 120.8 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
N1 C11 C12 119.6(4) . . ?
O4 C11 N1 119.4(4) . . ?
O4 C11 C12 121.0(4) . . ?
C30 N4 C27 119.6(3) . . ?
C30 N4 C31 123.1(3) . . ?
C31 N4 C27 116.9(3) . . ?
O5 C10 N1 124.6(3) . . ?
O5 C10 N2 121.8(4) . . ?
N1 C10 N2 113.6(3) . . ?
N5 C49 C55 116.7(3) . . ?
C48 C49 N5 117.1(3) . . ?
C48 C49 C55 125.8(3) . . ?
N2 C9 C15 118.5(3) . . ?
C8 C9 N2 116.0(3) . . ?
C8 C9 C15 125.2(4) . . ?
P5 C72 H72 106.7 . . ?
N9 C72 P5 113.7(3) . . ?
N9 C72 C73 109.1(3) . . ?
N9 C72 H72 106.7 . . ?
C73 C72 P5 113.3(3) . . ?
C73 C72 H72 106.7 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.3(4) . . ?
C39 C40 H40 119.9 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.3(4) . . ?
C57 C56 H56 119.8 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C77 C76 C75 120.8(4) . . ?
P2 C27 H27 106.9 . . ?
C28 C27 P2 112.1(2) . . ?
C28 C27 H27 106.9 . . ?
N4 C27 P2 113.9(2) . . ?
N4 C27 C28 109.6(3) . . ?
N4 C27 H27 106.9 . . ?
C56 C55 C49 120.1(3) . . ?
C60 C55 C49 120.8(3) . . ?
C60 C55 C56 118.9(3) . . ?
C49 C48 H48 120.6 . . ?
C49 C48 C47 118.7(3) . . ?
C47 C48 H48 120.6 . . ?
O26 C65 H65 109.5 . . ?
O26 C65 C66 106.2(3) . . ?
O26 C65 C64 108.9(3) . . ?
C66 C65 H65 109.5 . . ?
C64 C65 H65 109.5 . . ?
C64 C65 C66 113.1(4) . . ?
N6 C53 C54 119.4(4) . . ?
O18 C53 N6 117.7(4) . . ?
O18 C53 C54 122.9(4) . . ?
O12 C33 N3 118.7(4) . . ?
O12 C33 C34 122.6(4) . . ?
N3 C33 C34 118.5(4) . . ?
O16 C50 N5 117.7(3) . . ?
O16 C50 C51 122.9(4) . . ?
N5 C50 C51 119.3(3) . . ?
P3 C47 H47 108.3 . . ?
N6 C47 P3 110.2(2) . . ?
N6 C47 C48 108.2(3) . . ?
N6 C47 H47 108.3 . . ?
C48 C47 P3 113.5(2) . . ?
C48 C47 H47 108.3 . . ?
C76 C75 C74 120.4(3) . . ?
C80 C75 C74 120.9(4) . . ?
C80 C75 C76 118.6(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C89 C95 117.1(4) . . ?
C88 C89 N8 116.0(4) . . ?
C88 C89 C95 126.5(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.3(5) . . ?
C78 C77 H77 119.8 . . ?
O29 C71 N10 122.8(4) . . ?
O29 C71 N9 123.8(4) . . ?
N9 C71 N10 113.3(4) . . ?
C82 O20B P4 128.2(16) . . ?
O30 C69 N10 117.9(4) . . ?
O30 C69 C70 122.2(4) . . ?
N10 C69 C70 119.9(4) . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
O8 C22 H22 109.1 . . ?
O8 C22 C21 110.7(3) . . ?
O8 C22 C23 106.1(4) . . ?
C21 C22 H22 109.1 . . ?
C21 C22 C23 112.8(4) . . ?
C23 C22 H22 109.1 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C98 C97 C96 120.2(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
P1 C7 H7A 104.3 . . ?
N1 C7 P1 116.4(3) . . ?
N1 C7 H7A 104.3 . . ?
N1 C7 H7B 113.4 . . ?
N1 C7 C8 109.5(3) . . ?
N1 C7 P1A 99.6(3) . . ?
C8 C7 P1 116.4(3) . . ?
C8 C7 H7A 104.3 . . ?
C8 C7 H7B 113.4 . . ?
C8 C7 P1A 106.7(3) . . ?
P1A C7 H7B 113.4 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C30 N3 122.7(3) . . ?
O11 C30 N4 122.9(3) . . ?
N4 C30 N3 114.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O10 C31 N4 118.5(4) . . ?
O10 C31 C32 121.2(4) . . ?
N4 C31 C32 120.3(4) . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0(4) . . ?
C79 C78 H78 120.0 . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
O15 C45 H45 108.5 . . ?
O15 C45 C46 106.6(4) . . ?
O15 C45 C44 111.8(4) . . ?
C46 C45 H45 108.5 . . ?
C44 C45 H45 108.5 . . ?
C44 C45 C46 112.8(4) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 C55 121.1(4) . . ?
C59 C60 H60 119.5 . . ?
C85 O21 P4 139.9(7) . . ?
C85 O21 P6 164.2(7) . . ?
C96 C95 C89 119.7(4) . . ?
C100 C95 C89 121.6(4) . . ?
C100 C95 C96 118.6(4) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57 119.9 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C97 C96 H96 119.7 . . ?
C95 C96 C97 120.5(4) . . ?
C95 C96 H96 119.7 . . ?
N7 C93 C94 119.6(4) . . ?
O22 C93 N7 118.5(4) . . ?
O22 C93 C94 121.9(4) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C89 C88 H88 120.4 . . ?
C89 C88 C87 119.3(4) . . ?
C87 C88 H88 120.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 C13A C14A 116.8(8) . . ?
O6A C13A N2 119.4(11) . . ?
O6A C13A C14A 123.8(11) . . ?
C60 C59 H59 120.2 . . ?
C60 C59 C58 119.6(4) . . ?
C58 C59 H59 120.2 . . ?
C95 C100 H100 119.7 . . ?
C95 C100 C99 120.6(5) . . ?
C99 C100 H100 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.8 . . ?
C75 C80 H80 119.9 . . ?
C75 C80 C79 120.1(5) . . ?
C79 C80 H80 119.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C78 C79 C80 120.1(4) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O28 C67 N9 118.0(5) . . ?
O28 C67 C68 122.1(4) . . ?
N9 C67 C68 119.9(5) . . ?
C97 C98 H98 119.7 . . ?
C97 C98 C99 120.7(5) . . ?
C99 C98 H98 119.7 . . ?
C5 O3B P1A 131.6(12) . . ?
C3A C2 H2B 105.4 . . ?
C3A C2 C1A 114.1(9) . . ?
C1 C2 H2A 99.7 . . ?
O2B C2 H2B 105.4 . . ?
O2B C2 C3A 137.2(9) . . ?
O2B C2 C1A 85.2(9) . . ?
C1A C2 H2B 105.4 . . ?
C3 C2 H2A 99.7 . . ?
C3 C2 C1 103.4(10) . . ?
O2A C2 H2A 99.7 . . ?
O2A C2 C1 145.3(9) . . ?
O2A C2 C3 101.4(8) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O9 C25 H25 107.0 . . ?
O9 C25 H25A 91.1 . . ?
O9 C25 C26 104.9(5) . . ?
O9 C25 C24A 101.2(8) . . ?
C26 C25 H25 107.0 . . ?
C24 C25 O9 115.4(7) . . ?
C24 C25 H25 107.0 . . ?
C24 C25 C26 114.9(6) . . ?
C26A C25 O9 141.4(10) . . ?
C26A C25 H25A 91.1 . . ?
C26A C25 C24A 117.3(12) . . ?
C24A C25 H25A 91.1 . . ?
C57 C58 C59 120.0(4) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P4 C87 H87 113.8 . . ?
N7 C87 P4 100.2(3) . . ?
N7 C87 C88 108.3(4) . . ?
N7 C87 H87 113.8 . . ?
N7 C87 H87A 101.7 . . ?
N7 C87 P6 120.0(3) . . ?
C88 C87 P4 105.9(4) . . ?
C88 C87 H87 113.8 . . ?
C88 C87 H87A 101.7 . . ?
C88 C87 P6 119.6(4) . . ?
P6 C87 H87A 101.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O27 C61 H61 109.7 . . ?
C63 C61 O27 108.9(7) . . ?
C63 C61 H61 109.7 . . ?
C63 C61 C62 113.1(9) . . ?
C62 C61 O27 105.8(11) . . ?
C62 C61 H61 109.7 . . ?
C100 C99 H99 120.3 . . ?
C98 C99 C100 119.3(5) . . ?
C98 C99 H99 120.3 . . ?
O20B C82 H82 91.9 . . ?
O20B C82 C83 108.3(10) . . ?
O20B C82 C81 126.2(11) . . ?
C83 C82 H82 91.9 . . ?
C81 C82 H82 91.9 . . ?
C81 C82 C83 125.2(10) . . ?
C83A C82 H82A 91.0 . . ?
C81A C82 H82A 91.0 . . ?
C81A C82 C83A 108(2) . . ?
C81A C82 O20A 142(2) . . ?
O20A C82 H82A 91.0 . . ?
O20A C82 C83A 110.7(19) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
N8 C91A C92A 120.9(7) . . ?
O24A C91A N8 115.2(9) . . ?
O24A C91A C92A 123.4(9) . . ?
O21 C85 C86 117.9(10) . . ?
O21 C85 H85 98.8 . . ?
O21 C85 C84 117.1(10) . . ?
C86 C85 H85 98.8 . . ?
C86 C85 C84 118.1(10) . . ?
C84 C85 H85 98.8 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O3B C5 C6 133.0(11) . . ?
O3B C5 H5B 95.9 . . ?
O3B C5 C4A 105.9(12) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 95.9 . . ?
C6 C5 C4 118.4(10) . . ?
C4 C5 H5A 109.2 . . ?
C4A C5 C6 117.9(10) . . ?
C4A C5 H5B 95.9 . . ?
O3A C5 C6 102.9(7) . . ?
O3A C5 H5A 109.2 . . ?
O3A C5 C4 107.4(9) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C91A C92A H92A 109.5 . . ?
C91A C92A H92B 109.5 . . ?
C91A C92A H92C 109.5 . . ?
H92A C92A H92B 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C2 O2B P1A 120.1(10) . . ?
O3B P1A C7 95.5(6) . . ?
O1A P1A C7 120.0(4) . . ?
O1A P1A O3B 115.0(7) . . ?
O1A P1A O2B 117.1(6) . . ?
O2B P1A C7 97.7(4) . . ?
O2B P1A O3B 108.3(8) . . ?
O21 P6 C87 109.3(3) . . ?
O21 P6 O20A 104.3(9) . . ?
O31 P6 O21 108.5(4) . . ?
O31 P6 C87 119.5(4) . . ?
O31 P6 O20A 115.2(13) . . ?
O20A P6 C87 98.7(8) . . ?
C5 C4A H4AA 109.5 . . ?
C5 C4A H4AB 109.5 . . ?
C5 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
C14 C13 N2 118.9(13) . . ?
O6 C13 N2 117.1(17) . . ?
O6 C13 C14 122.9(17) . . ?
C2 C1A H1AA 109.5 . . ?
C2 C1A H1AB 109.5 . . ?
C2 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C61 C62 H62D 109.5 . . ?
C61 C62 H62E 109.5 . . ?
C61 C62 H62F 109.5 . . ?
H62D C62 H62E 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
O27 C61A C62A 107.8(10) . . ?
O27 C61A C63A 106.7(8) . . ?
O27 C61A H61A 109.5 . . ?
C62A C61A C63A 113.7(11) . . ?
C62A C61A H61A 109.5 . . ?
C63A C61A H61A 109.5 . . ?
C82 C83A H83D 109.5 . . ?
C82 C83A H83E 109.5 . . ?
C82 C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C82 C81A H81D 109.5 . . ?
C82 C81A H81E 109.5 . . ?
C82 C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
H92D C92 H92E 109.5 . . ?
H92D C92 H92F 109.5 . . ?
H92E C92 H92F 109.5 . . ?
C91 C92 H92D 109.5 . . ?
C91 C92 H92E 109.5 . . ?
C91 C92 H92F 109.5 . . ?
C92 C91 N8 118.8(6) . . ?
O24 C91 N8 117.8(7) . . ?
O24 C91 C92 122.7(7) . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C24A H24D 109.5 . . ?
C25 C24A H24E 109.5 . . ?
C25 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C2 O2A P1 124.5(6) . . ?
C5 O3A P1 130.9(6) . . ?
C82 O20A P6 138(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
P2 O9 1.566(2) . ?
P2 O8 1.573(2) . ?
P2 O7 1.460(2) . ?
P2 C27 1.823(4) . ?
P3 O14 1.564(3) . ?
P3 O13 1.466(3) . ?
P3 O15 1.561(3) . ?
P3 C47 1.839(3) . ?
P5 O25 1.460(3) . ?
P5 O26 1.567(2) . ?
P5 O27 1.568(3) . ?
P5 C72 1.814(4) . ?
P1 O1 1.438(5) . ?
P1 C7 1.745(5) . ?
P1 O2A 1.585(6) . ?
P1 O3A 1.565(6) . ?
P4 O20B 1.59(2) . ?
P4 O21 1.499(5) . ?
P4 O19 1.449(6) . ?
P4 C87 2.058(7) . ?
O14 C42 1.471(4) . ?
O9 C25 1.442(6) . ?
O8 C22 1.468(4) . ?
O26 C65 1.477(4) . ?
O27 C61 1.586(13) . ?
O27 C61A 1.395(10) . ?
O30 C69 1.204(6) . ?
O23 C90 1.207(5) . ?
O15 C45 1.443(5) . ?
O5 C10 1.206(4) . ?
O12 C33 1.205(5) . ?
O17 C52 1.200(4) . ?
O16 C50 1.206(4) . ?
N6 C52 1.396(5) . ?
N6 C53 1.405(5) . ?
N6 C47 1.473(4) . ?
N5 C52 1.405(4) . ?
N5 C49 1.443(4) . ?
N5 C50 1.415(4) . ?
N1 C11 1.403(5) . ?
N1 C10 1.376(5) . ?
N1 C7 1.473(4) . ?
O4 C11 1.194(5) . ?
N3 C29 1.433(4) . ?
N3 C33 1.416(5) . ?
N3 C30 1.400(4) . ?
N7 C90 1.376(6) . ?
N7 C93 1.408(5) . ?
N7 C87 1.480(5) . ?
N10 C74 1.425(5) . ?
N10 C71 1.407(5) . ?
N10 C69 1.422(5) . ?
O10 C31 1.208(6) . ?
O29 C71 1.196(5) . ?
O18 C53 1.217(6) . ?
O28 C67 1.212(6) . ?
N2 C10 1.414(4) . ?
N2 C9 1.426(5) . ?
N2 C13A 1.387(10) . ?
N2 C13 1.519(19) . ?
O11 C30 1.204(4) . ?
C15 C16 1.376(6) . ?
C15 C9 1.474(5) . ?
C15 C20 1.391(6) . ?
C35 C29 1.477(5) . ?
C35 C36 1.394(5) . ?
C35 C40 1.390(5) . ?
C42 H42 1.0000 . ?
C42 C41 1.497(6) . ?
C42 C43 1.496(5) . ?
O22 C93 1.198(5) . ?
C29 C28 1.319(5) . ?
O6A C13A 1.209(16) . ?
N9 C72 1.474(5) . ?
N9 C71 1.397(5) . ?
N9 C67 1.421(5) . ?
C74 C73 1.333(5) . ?
C74 C75 1.486(5) . ?
C90 N8 1.412(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(6) . ?
N8 C89 1.432(5) . ?
N8 C91A 1.418(9) . ?
N8 C91 1.546(8) . ?
C73 H73 0.9500 . ?
C73 C72 1.499(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.492(5) . ?
C11 C12 1.479(6) . ?
N4 C27 1.470(4) . ?
N4 C30 1.395(5) . ?
N4 C31 1.412(5) . ?
C49 C55 1.476(5) . ?
C49 C48 1.319(4) . ?
C9 C8 1.335(6) . ?
C72 H72 1.0000 . ?
C36 H36 0.9500 . ?
C36 C37 1.375(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.390(5) . ?
C56 C57 1.395(6) . ?
C76 H76 0.9500 . ?
C76 C75 1.395(6) . ?
C76 C77 1.379(6) . ?
C27 H27 1.0000 . ?
C55 C60 1.381(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.491(5) . ?
C65 H65 1.0000 . ?
C65 C66 1.507(6) . ?
C65 C64 1.491(7) . ?
C53 C54 1.486(7) . ?
C33 C34 1.512(7) . ?
C50 C51 1.486(5) . ?
C47 H47 1.0000 . ?
C75 C80 1.388(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C89 C95 1.475(6) . ?
C89 C88 1.312(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.369(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.368(7) . ?
O20B C82 1.206(14) . ?
C69 C70 1.491(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 C93 1.496(6) . ?
C22 H22 1.0000 . ?
C22 C21 1.486(6) . ?
C22 C23 1.503(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(7) . ?
C97 H97 0.9500 . ?
C97 C96 1.393(7) . ?
C97 C98 1.364(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.388(6) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C7 C8 1.497(5) . ?
C7 P1A 2.178(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C31 C32 1.500(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.382(8) . ?
O24A C91A 1.198(12) . ?
C8 H8 0.9500 . ?
C45 H45 1.0000 . ?
C45 C46 1.486(7) . ?
C45 C44 1.468(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.380(6) . ?
O21 C85 1.306(9) . ?
O21 P6 1.475(5) . ?
C95 C96 1.385(5) . ?
C95 C100 1.384(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.368(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.352(7) . ?
C38 H38 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.367(8) . ?
C96 H96 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C88 H88 0.9500 . ?
C88 C87 1.502(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C13A C14A 1.511(15) . ?
C59 H59 0.9500 . ?
C59 C58 1.397(8) . ?
C100 H100 0.9500 . ?
C100 C99 1.405(8) . ?
C17 H17 0.9500 . ?
C80 H80 0.9500 . ?
C80 C79 1.393(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C79 H79 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C67 1.482(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C98 H98 0.9500 . ?
C98 C99 1.371(9) . ?
O3B C5 1.326(13) . ?
O3B P1A 1.578(13) . ?
C2 H2B 1.0000 . ?
C2 H2A 1.0000 . ?
C2 C3A 1.434(13) . ?
C2 C1 1.595(17) . ?
C2 O2B 1.234(11) . ?
C2 C1A 1.515(12) . ?
C2 C3 1.548(19) . ?
C2 O2A 1.541(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C25 H25 1.0000 . ?
C25 H25A 1.0000 . ?
C25 C26 1.581(9) . ?
C25 C24 1.386(10) . ?
C25 C26A 1.322(17) . ?
C25 C24A 1.620(16) . ?
C58 H58 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C5 1.457(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C87 H87 1.0000 . ?
C87 H87A 1.0000 . ?
C87 P6 1.740(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C63 1.484(18) . ?
C61 C62 1.493(18) . ?
C99 H99 0.9500 . ?
C82 H82 1.0000 . ?
C82 H82A 1.0000 . ?
C82 C83 1.466(12) . ?
C82 C81 1.348(12) . ?
C82 C83A 1.66(4) . ?
C82 C81A 1.44(5) . ?
C82 O20A 1.48(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C62A C61A 1.51(2) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C85 1.423(14) . ?
C91A C92A 1.486(13) . ?
C85 H85 1.0000 . ?
C85 C84 1.470(14) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C5 H5A 1.0000 . ?
C5 H5B 1.0000 . ?
C5 C4 1.491(15) . ?
C5 C4A 1.343(18) . ?
C5 O3A 1.409(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O1A P1A 1.465(11) . ?
O2B P1A 1.525(11) . ?
P6 O31 1.440(6) . ?
P6 O20A 1.545(8) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C14 C13 1.49(3) . ?
C13 O6 1.19(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C63A C61A 1.517(17) . ?
C61A H61A 1.0000 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C92 H92D 0.9800 . ?
C92 H92E 0.9800 . ?
C92 H92F 0.9800 . ?
C92 C91 1.480(12) . ?
C91 O24 1.195(10) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
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
P2 O9 C25 C26 141.8(5) . . . . ?
P2 O9 C25 C24 -90.7(7) . . . . ?
P2 O9 C25 C26A 50.1(19) . . . . ?
P2 O9 C25 C24A -125.4(10) . . . . ?
P2 O8 C22 C21 -83.4(4) . . . . ?
P2 O8 C22 C23 153.9(3) . . . . ?
P3 O14 C42 C41 145.9(3) . . . . ?
P3 O14 C42 C43 -91.4(3) . . . . ?
P3 O15 C45 C46 -159.6(3) . . . . ?
P3 O15 C45 C44 76.6(5) . . . . ?
P5 O26 C65 C66 143.4(3) . . . . ?
P5 O26 C65 C64 -94.5(4) . . . . ?
P5 O27 C61 C63 -100.6(7) . . . . ?
P5 O27 C61 C62 137.6(8) . . . . ?
P5 O27 C61A C62A 151.6(7) . . . . ?
P5 O27 C61A C63A -85.9(9) . . . . ?
P1 C7 C8 C9 97.1(4) . . . . ?
P4 O20B C82 C83 127.3(18) . . . . ?
P4 O20B C82 C81 -59(3) . . . . ?
P4 O21 C85 C86 -100.0(14) . . . . ?
P4 O21 C85 C84 109.5(12) . . . . ?
O14 P3 O15 C45 -152.2(3) . . . . ?
O14 P3 C47 N6 167.5(2) . . . . ?
O14 P3 C47 C48 45.9(3) . . . . ?
O25 P5 O26 C65 56.3(3) . . . . ?
O25 P5 O27 C61 23.2(7) . . . . ?
O25 P5 O27 C61A 55.9(8) . . . . ?
O25 P5 C72 N9 178.4(2) . . . . ?
O25 P5 C72 C73 53.1(3) . . . . ?
O13 P3 O14 C42 28.6(3) . . . . ?
O13 P3 O15 C45 -25.2(4) . . . . ?
O13 P3 C47 N6 39.7(3) . . . . ?
O13 P3 C47 C48 -81.9(3) . . . . ?
O9 P2 O8 C22 175.7(3) . . . . ?
O9 P2 C27 C28 -69.1(3) . . . . ?
O9 P2 C27 N4 56.2(3) . . . . ?
O8 P2 O9 C25 -79.6(4) . . . . ?
O8 P2 C27 C28 -176.4(2) . . . . ?
O8 P2 C27 N4 -51.1(3) . . . . ?
O7 P2 O9 C25 47.5(5) . . . . ?
O7 P2 O8 C22 47.7(3) . . . . ?
O7 P2 C27 C28 56.7(3) . . . . ?
O7 P2 C27 N4 -178.0(2) . . . . ?
O26 P5 O27 C61 151.5(7) . . . . ?
O26 P5 O27 C61A -175.7(7) . . . . ?
O26 P5 C72 N9 52.4(3) . . . . ?
O26 P5 C72 C73 -73.0(3) . . . . ?
O27 P5 O26 C65 -71.0(3) . . . . ?
O27 P5 C72 N9 -54.6(3) . . . . ?
O27 P5 C72 C73 180.0(3) . . . . ?
O23 C90 N8 C89 152.0(4) . . . . ?
O23 C90 N8 C91A -66.4(8) . . . . ?
O23 C90 N8 C91 -24.6(8) . . . . ?
O15 P3 O14 C42 155.6(3) . . . . ?
O15 P3 C47 N6 -89.6(2) . . . . ?
O15 P3 C47 C48 148.9(2) . . . . ?
N5 C49 C55 C56 -149.1(3) . . . . ?
N5 C49 C55 C60 35.7(4) . . . . ?
N5 C49 C48 C47 -2.6(4) . . . . ?
N1 C7 C8 C9 -37.5(6) . . . . ?
N3 C29 C28 C27 -1.0(5) . . . . ?
N7 C90 N8 C89 -28.5(6) . . . . ?
N7 C90 N8 C91A 113.0(6) . . . . ?
N7 C90 N8 C91 154.8(5) . . . . ?
N7 C87 P6 O21 -1.8(6) . . . . ?
N7 C87 P6 O31 -127.6(6) . . . . ?
N7 C87 P6 O20A 106.8(12) . . . . ?
N10 C74 C73 C72 -0.7(5) . . . . ?
N10 C74 C75 C76 -152.9(3) . . . . ?
N10 C74 C75 C80 30.4(5) . . . . ?
N2 C9 C8 C7 -0.7(5) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C15 C9 C8 C7 172.3(3) . . . . ?
C15 C20 C19 C18 -0.1(7) . . . . ?
C35 C29 C28 C27 170.6(3) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C35 C40 C39 C38 0.1(7) . . . . ?
C29 N3 C33 O12 12.6(5) . . . . ?
C29 N3 C33 C34 -162.7(4) . . . . ?
C29 N3 C30 O11 159.9(4) . . . . ?
C29 N3 C30 N4 -21.6(5) . . . . ?
C29 C35 C36 C37 -177.5(4) . . . . ?
C29 C35 C40 C39 177.0(4) . . . . ?
C29 C28 C27 P2 94.5(3) . . . . ?
C29 C28 C27 N4 -33.2(4) . . . . ?
C74 N10 C71 O29 157.9(4) . . . . ?
C74 N10 C71 N9 -23.7(5) . . . . ?
C74 N10 C69 O30 10.6(5) . . . . ?
C74 N10 C69 C70 -167.8(4) . . . . ?
C74 C73 C72 P5 92.4(4) . . . . ?
C74 C73 C72 N9 -35.4(4) . . . . ?
C74 C75 C80 C79 176.5(3) . . . . ?
C90 N7 C93 O22 179.6(4) . . . . ?
C90 N7 C93 C94 -0.6(6) . . . . ?
C90 N7 C87 P4 -64.3(4) . . . . ?
C90 N7 C87 C88 46.4(6) . . . . ?
C90 N7 C87 P6 -95.9(5) . . . . ?
C90 N8 C89 C95 -136.7(4) . . . . ?
C90 N8 C89 C88 37.5(6) . . . . ?
C90 N8 C91A O24A -173.4(9) . . . . ?
C90 N8 C91A C92A 14.7(13) . . . . ?
C90 N8 C91 C92 6.0(11) . . . . ?
C90 N8 C91 O24 -165.1(8) . . . . ?
C16 C15 C9 N2 29.2(5) . . . . ?
C16 C15 C9 C8 -143.7(4) . . . . ?
C16 C15 C20 C19 1.0(6) . . . . ?
C52 N6 C53 O18 171.3(4) . . . . ?
C52 N6 C53 C54 -10.3(6) . . . . ?
C52 N6 C47 P3 -75.8(3) . . . . ?
C52 N6 C47 C48 48.9(4) . . . . ?
C52 N5 C49 C55 -136.4(3) . . . . ?
C52 N5 C49 C48 36.8(4) . . . . ?
C52 N5 C50 O16 -161.8(3) . . . . ?
C52 N5 C50 C51 17.9(6) . . . . ?
N8 C89 C95 C96 -154.5(3) . . . . ?
N8 C89 C95 C100 28.5(5) . . . . ?
N8 C89 C88 C87 -0.9(6) . . . . ?
C73 C74 C75 C76 34.8(5) . . . . ?
C73 C74 C75 C80 -141.9(4) . . . . ?
C11 N1 C10 O5 -14.4(6) . . . . ?
C11 N1 C10 N2 165.6(3) . . . . ?
C11 N1 C7 P1 93.0(4) . . . . ?
C11 N1 C7 C8 -132.4(4) . . . . ?
C11 N1 C7 P1A 115.9(3) . . . . ?
C10 N1 C11 O4 -176.6(4) . . . . ?
C10 N1 C11 C12 3.4(5) . . . . ?
C10 N1 C7 P1 -91.0(4) . . . . ?
C10 N1 C7 C8 43.6(5) . . . . ?
C10 N1 C7 P1A -68.0(3) . . . . ?
C10 N2 C9 C15 -134.4(3) . . . . ?
C10 N2 C9 C8 39.1(5) . . . . ?
C10 N2 C13A O6A -176.3(8) . . . . ?
C10 N2 C13A C14A 4.2(12) . . . . ?
C10 N2 C13 C14 -3.5(19) . . . . ?
C10 N2 C13 O6 -172.3(15) . . . . ?
C49 N5 C52 O17 155.0(4) . . . . ?
C49 N5 C52 N6 -24.6(4) . . . . ?
C49 N5 C50 O16 3.0(5) . . . . ?
C49 N5 C50 C51 -177.2(4) . . . . ?
C49 C55 C60 C59 175.1(4) . . . . ?
C49 C48 C47 P3 86.2(3) . . . . ?
C49 C48 C47 N6 -36.5(4) . . . . ?
C9 N2 C10 O5 147.0(4) . . . . ?
C9 N2 C10 N1 -33.0(5) . . . . ?
C9 N2 C13A O6A -19.6(12) . . . . ?
C9 N2 C13A C14A 160.9(7) . . . . ?
C9 N2 C13 C14 -178.0(12) . . . . ?
C9 N2 C13 O6 13(2) . . . . ?
C9 C15 C16 C17 175.6(4) . . . . ?
C9 C15 C20 C19 -175.7(4) . . . . ?
C72 P5 O26 C65 178.3(3) . . . . ?
C72 P5 O27 C61 -101.2(7) . . . . ?
C72 P5 O27 C61A -68.4(8) . . . . ?
C72 N9 C71 N10 -17.3(5) . . . . ?
C72 N9 C71 O29 161.2(4) . . . . ?
C72 N9 C67 O28 -2.3(6) . . . . ?
C72 N9 C67 C68 176.8(5) . . . . ?
C36 C35 C29 N3 -150.1(3) . . . . ?
C36 C35 C29 C28 38.2(5) . . . . ?
C36 C35 C40 C39 0.3(6) . . . . ?
C36 C37 C38 C39 -0.4(7) . . . . ?
C40 C35 C29 N3 33.3(5) . . . . ?
C40 C35 C29 C28 -138.4(4) . . . . ?
C40 C35 C36 C37 -0.8(6) . . . . ?
C40 C39 C38 C37 -0.1(7) . . . . ?
C56 C55 C60 C59 -0.1(6) . . . . ?
C56 C57 C58 C59 0.3(8) . . . . ?
C76 C75 C80 C79 -0.3(5) . . . . ?
C76 C77 C78 C79 -0.3(6) . . . . ?
C27 P2 O9 C25 169.0(4) . . . . ?
C27 P2 O8 C22 -76.2(3) . . . . ?
C27 N4 C30 N3 -16.8(5) . . . . ?
C27 N4 C30 O11 161.6(4) . . . . ?
C27 N4 C31 O10 -4.8(6) . . . . ?
C27 N4 C31 C32 173.1(5) . . . . ?
C55 C49 C48 C47 169.9(3) . . . . ?
C55 C56 C57 C58 -0.6(7) . . . . ?
C55 C60 C59 C58 -0.2(7) . . . . ?
C48 C49 C55 C56 38.3(5) . . . . ?
C48 C49 C55 C60 -136.9(4) . . . . ?
C53 N6 C52 O17 -20.3(6) . . . . ?
C53 N6 C52 N5 159.3(3) . . . . ?
C53 N6 C47 P3 105.5(3) . . . . ?
C53 N6 C47 C48 -129.9(3) . . . . ?
C33 N3 C29 C35 49.3(4) . . . . ?
C33 N3 C29 C28 -138.4(3) . . . . ?
C33 N3 C30 O11 -30.7(6) . . . . ?
C33 N3 C30 N4 147.8(4) . . . . ?
C50 N5 C52 O17 -40.6(5) . . . . ?
C50 N5 C52 N6 139.8(3) . . . . ?
C50 N5 C49 C55 58.4(4) . . . . ?
C50 N5 C49 C48 -128.4(3) . . . . ?
C47 P3 O14 C42 -95.5(3) . . . . ?
C47 P3 O15 C45 100.5(3) . . . . ?
C47 N6 C52 O17 161.0(4) . . . . ?
C47 N6 C52 N5 -19.4(5) . . . . ?
C47 N6 C53 O18 -10.1(6) . . . . ?
C47 N6 C53 C54 168.3(4) . . . . ?
C75 C74 C73 C72 171.6(3) . . . . ?
C75 C76 C77 C78 0.8(6) . . . . ?
C75 C80 C79 C78 0.7(6) . . . . ?
C89 N8 C91A O24A -29.8(12) . . . . ?
C89 N8 C91A C92A 158.3(9) . . . . ?
C89 N8 C91 C92 -170.8(7) . . . . ?
C89 N8 C91 O24 18.2(11) . . . . ?
C89 C95 C96 C97 -176.2(4) . . . . ?
C89 C95 C100 C99 176.2(4) . . . . ?
C89 C88 C87 P4 69.1(4) . . . . ?
C89 C88 C87 N7 -37.6(7) . . . . ?
C89 C88 C87 P6 104.8(5) . . . . ?
C77 C76 C75 C74 -177.3(3) . . . . ?
C77 C76 C75 C80 -0.5(5) . . . . ?
C77 C78 C79 C80 -0.4(6) . . . . ?
C71 N10 C74 C73 33.6(5) . . . . ?
C71 N10 C74 C75 -139.2(3) . . . . ?
C71 N10 C69 O30 -155.3(4) . . . . ?
C71 N10 C69 C70 26.3(6) . . . . ?
C71 N9 C72 P5 -82.1(4) . . . . ?
C71 N9 C72 C73 45.5(4) . . . . ?
C71 N9 C67 O28 -175.6(4) . . . . ?
C71 N9 C67 C68 3.5(7) . . . . ?
O20B P4 O21 C85 -106.3(12) . . . . ?
C69 N10 C74 C73 -132.4(4) . . . . ?
C69 N10 C74 C75 54.8(4) . . . . ?
C69 N10 C71 O29 -36.8(6) . . . . ?
C69 N10 C71 N9 141.6(4) . . . . ?
O1 P1 C7 N1 -136.0(4) . . . . ?
O1 P1 C7 C8 92.6(5) . . . . ?
O1 P1 O2A C2 7.2(7) . . . . ?
O1 P1 O3A C5 -17.8(11) . . . . ?
C97 C98 C99 C100 0.1(9) . . . . ?
C20 C15 C16 C17 -1.1(6) . . . . ?
C20 C15 C9 N2 -154.2(4) . . . . ?
C20 C15 C9 C8 32.9(5) . . . . ?
C20 C19 C18 C17 -0.7(7) . . . . ?
C7 P1 O2A C2 135.8(5) . . . . ?
C7 P1 O3A C5 -145.1(9) . . . . ?
C7 N1 C11 O4 -0.7(5) . . . . ?
C7 N1 C11 C12 179.2(4) . . . . ?
C7 N1 C10 O5 169.9(4) . . . . ?
C7 N1 C10 N2 -10.1(5) . . . . ?
C30 N3 C29 C35 -140.9(3) . . . . ?
C30 N3 C29 C28 31.4(5) . . . . ?
C30 N3 C33 O12 -157.1(4) . . . . ?
C30 N3 C33 C34 27.6(6) . . . . ?
C30 N4 C27 P2 -83.7(4) . . . . ?
C30 N4 C27 C28 42.9(4) . . . . ?
C30 N4 C31 O10 -177.6(4) . . . . ?
C30 N4 C31 C32 0.3(7) . . . . ?
C31 N4 C27 P2 103.2(3) . . . . ?
C31 N4 C27 C28 -130.2(3) . . . . ?
C31 N4 C30 N3 155.9(4) . . . . ?
C31 N4 C30 O11 -25.7(6) . . . . ?
C60 C59 C58 C57 0.1(8) . . . . ?
O21 P4 O20B C82 132(2) . . . . ?
O21 P6 O20A C82 -108.3(16) . . . . ?
C95 C89 C88 C87 172.7(4) . . . . ?
C95 C100 C99 C98 0.3(8) . . . . ?
C57 C56 C55 C49 -174.8(4) . . . . ?
C57 C56 C55 C60 0.5(6) . . . . ?
C19 C18 C17 C16 0.7(7) . . . . ?
C96 C97 C98 C99 0.0(9) . . . . ?
C96 C95 C100 C99 -0.8(6) . . . . ?
C93 N7 C90 O23 -18.3(6) . . . . ?
C93 N7 C90 N8 162.3(4) . . . . ?
C93 N7 C87 P4 118.1(4) . . . . ?
C93 N7 C87 C88 -131.2(5) . . . . ?
C93 N7 C87 P6 86.4(6) . . . . ?
C88 C89 C95 C96 32.0(6) . . . . ?
C88 C89 C95 C100 -145.0(4) . . . . ?
C88 C87 P6 O21 -139.9(5) . . . . ?
C88 C87 P6 O31 94.3(6) . . . . ?
C88 C87 P6 O20A -31.3(13) . . . . ?
C13A N2 C10 O5 -57.3(8) . . . . ?
C13A N2 C10 N1 122.8(7) . . . . ?
C13A N2 C9 C15 68.2(7) . . . . ?
C13A N2 C9 C8 -118.2(6) . . . . ?
C100 C95 C96 C97 0.9(6) . . . . ?
C67 N9 C72 P5 104.3(4) . . . . ?
C67 N9 C72 C73 -128.1(4) . . . . ?
C67 N9 C71 N10 155.9(4) . . . . ?
C67 N9 C71 O29 -25.7(7) . . . . ?
C98 C97 C96 C95 -0.5(8) . . . . ?
O19 P4 O20B C82 5(3) . . . . ?
O19 P4 O21 C85 24.5(11) . . . . ?
C2 O2B P1A C7 -148.2(10) . . . . ?
C2 O2B P1A O3B 113.3(12) . . . . ?
C2 O2B P1A O1A -18.7(14) . . . . ?
C6 C5 O3A P1 156.8(8) . . . . ?
C87 P4 O20B C82 -129(2) . . . . ?
C87 P4 O21 C85 148.9(10) . . . . ?
C87 N7 C90 O23 164.2(4) . . . . ?
C87 N7 C90 N8 -15.2(5) . . . . ?
C87 N7 C93 O22 -2.9(6) . . . . ?
C87 N7 C93 C94 176.8(4) . . . . ?
C87 P6 O20A C82 139.0(13) . . . . ?
C3A C2 O2B P1A 15.2(19) . . . . ?
C91A N8 C89 C95 81.9(7) . . . . ?
C91A N8 C89 C88 -103.9(7) . . . . ?
C85 O21 P6 C87 -157(3) . . . . ?
C85 O21 P6 O31 -25(3) . . . . ?
C85 O21 P6 O20A 98(3) . . . . ?
C5 O3B P1A C7 123.7(16) . . . . ?
C5 O3B P1A O1A -3.2(19) . . . . ?
C5 O3B P1A O2B -136.2(15) . . . . ?
C1 C2 O2A P1 -18.4(17) . . . . ?
C4 C5 O3A P1 -77.5(12) . . . . ?
P1A C7 C8 C9 69.3(4) . . . . ?
P1A O3B C5 C6 -72(2) . . . . ?
P1A O3B C5 C4A 130.1(16) . . . . ?
P6 O21 C85 C86 150(2) . . . . ?
P6 O21 C85 C84 0(4) . . . . ?
O31 P6 O20A C82 10.5(16) . . . . ?
C13 N2 C10 O5 -27.7(10) . . . . ?
C13 N2 C10 N1 152.4(9) . . . . ?
C13 N2 C9 C15 39.9(10) . . . . ?
C13 N2 C9 C8 -146.5(10) . . . . ?
C1A C2 O2B P1A 136.0(11) . . . . ?
C3 C2 O2A P1 -153.1(10) . . . . ?
C83A C82 O20A P6 -159.8(18) . . . . ?
C81A C82 O20A P6 16(4) . . . . ?
C91 N8 C89 C95 40.2(6) . . . . ?
C91 N8 C89 C88 -145.6(5) . . . . ?
O2A P1 C7 N1 93.9(4) . . . . ?
O2A P1 C7 C8 -37.5(5) . . . . ?
O2A P1 O3A C5 109.9(10) . . . . ?
O3A P1 C7 N1 -8.3(5) . . . . ?
O3A P1 C7 C8 -139.7(5) . . . . ?
O3A P1 O2A C2 -119.4(6) . . . . ?
