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#$Date: 2024-10-06 10:02:59 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572343.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_1572343
loop_
_publ_author_name
'Li, Anquan'
'Du, Zhenglin'
'Zhang, Shilong'
'Xie, Jialin'
'Li, Xia'
'Chen, Qing'
'Tang, Yisong'
'Chen, Jiawen'
'Zhu, Kelong'
_publ_section_title
;
 A compact chemically driven [2]catenane rotary motor operated through
 alternate pumping and discharging.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14721
_journal_page_last               14725
_journal_paper_doi               10.1039/d4sc04292a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H45 N2 O3, C18.012 H36.047 O6'
_chemical_formula_sum            'C53.98 H79.93 N2 O9'
_chemical_formula_weight         900.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.908(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.143(3)
_cell_length_b                   10.3290(4)
_cell_length_c                   25.3390(7)
_cell_measurement_reflns_used    15919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.6000
_cell_measurement_theta_min      3.7830
_cell_volume                     11672.6(10)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.965
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_description       plate
_exptl_crystal_F_000             3919
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         10423
_refine_ls_number_restraints     524
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6600
_reflns_number_total             10423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04292a2.cif
_cod_data_source_block           234_a
_cod_depositor_comments
'Adding full bibliography for 1572343--1572344.cif.'
_cod_database_code               1572343
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C1A
 2.3 with sigma of 0.01
 C1D-C1C
 1.53 with sigma of 0.01
 C12-C16
 1.53 with sigma of 0.01
 C12-C1G
 1.53 with sigma of 0.01
 C15-O0
 1.4 with sigma of 0.01
 C0-C1
 1.5 with sigma of 0.01
 O0-C1
 1.4 with sigma of 0.01
 C28-O3
 1.4 with sigma of 0.01
 C1F-C1G
 1.53 with sigma of 0.01
 C21-O9
 1.4 with sigma of 0.01
 C20-O8
 1.4 with sigma of 0.01
 C21-C20
 1.53 with sigma of 0.01
 C22-O9
 1.4 with sigma of 0.01
 C22-C21
 2.3 with sigma of 0.01
 C1H-C36
 2.3 with sigma of 0.01
 O33-C1I
 2.3 with sigma of 0.01
 C1L-C1K
 1.53 with sigma of 0.01
 C1H-C1I
 1.5 with sigma of 0.01
 C01Z-C34
 1.5 with sigma of 0.01
 C1F-C12
 2.5 with sigma of 0.01
 C015-C00Y
 1.53 with sigma of 0.01
 C34-C01Z
 1.53 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C7: within 4A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 4A
C5 \\sim C0: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
C1D \\sim C23: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1F \\sim C25: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O10 \\sim O8: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
C1B \\sim C21: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1E \\sim C24: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1A \\sim C20: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C01J \\sim C00X \\sim C00U \\sim C00T \\sim C00P \\sim C00S \\sim C00W: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O7 \\sim O3: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
C10 \\sim C4: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
O4 \\sim O0: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
O9 \\sim O11: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
C1G \\sim C26: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1M \\sim C32: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1K \\sim C30: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1L \\sim C31: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1H \\sim C13: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1I \\sim C17: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C34 \\sim C1M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O002 \\sim C35: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C14) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C17) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1H)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O002) \\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O0)=Sof(O1)=Sof(O3)=Sof(O2)=Sof(C4)=Sof(HF)=Sof(HG)=Sof(C0)=Sof(HJ)=
 Sof(HK)=Sof(C1)=Sof(HP)=Sof(HQ)=Sof(C2)=Sof(HR)=Sof(HS)=Sof(H34C)=Sof(H34D)=
 Sof(C3)=Sof(HV)=Sof(HW)=Sof(C6)=Sof(HX)=Sof(HY)=Sof(H16)=Sof(H17)=Sof(C27)=
 Sof(H40)=Sof(H41)=Sof(C28)=Sof(H42)=Sof(H43)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=
 Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(C1K)=Sof(H1KA)=
 Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H34A)=Sof(H34B)=Sof(C5)=Sof(H2)=Sof(H3)=Sof(C7)=
 Sof(H4)=Sof(H5)=Sof(O4)=Sof(O5)=Sof(C8)=Sof(H6)=Sof(H7)=Sof(C9)=Sof(H8)=
 Sof(H9)=Sof(O6)=Sof(C10)=Sof(H10)=Sof(H11)=Sof(C11)=Sof(H12)=Sof(H13)=Sof(O7)=
 Sof(H14)=Sof(H15)=Sof(H18)=Sof(H19)=Sof(C19)=Sof(H36)=Sof(H37)=Sof(C18)=
 Sof(H38)=Sof(H39)=Sof(C12)=Sof(H44)=Sof(H45)=FVAR(1)
 Sof(O9)=Sof(O8)=Sof(C21)=Sof(H)=Sof(HA)=Sof(C20)=Sof(HH)=Sof(HI)=1-FVAR(2)
 Sof(O10)=Sof(C1A)=Sof(H22)=Sof(H23)=Sof(C1B)=Sof(H24)=Sof(H25)=Sof(O11)=FVAR(2)
 Sof(C22)=Sof(HB)=Sof(HC)=Sof(C23)=Sof(HL)=Sof(HM)=Sof(C26)=Sof(HN)=Sof(HO)=
 Sof(C25)=Sof(HT)=Sof(HU)=Sof(C24)=Sof(HZ)=Sof(H1)=1-FVAR(3)
 Sof(C1C)=Sof(H26)=Sof(H27)=Sof(C1D)=Sof(H28)=Sof(H29)=Sof(C1E)=Sof(H30)=
 Sof(H31)=Sof(C1F)=Sof(H32)=Sof(H33)=Sof(C1G)=Sof(H34)=Sof(H35)=FVAR(3)
 Sof(C14)=Sof(HD)=Sof(HE)=Sof(H20)=Sof(H21)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C21(H,HA), C00Y(H00A,H00B), C22(HB,HC), C36(H36A,H36B), C14(HD,HE), C015(H01A,
 H01B), C017(H01C,H01D), C29(H29A,H29B), C019(H01E,H01F), C4(HF,HG), C20(HH,HI),
  C31(H31A,H31B), C30(H30A,H30B), C0(HJ,HK), C17(H17A,H17B), C13(H13A,H13B),
 C23(HL,HM), C26(HN,HO), C1(HP,HQ), C2(HR,HS), C32(H32A,H32B), C01P(H01J,H01K),
 C34(H34A,H34B), C34(H34C,H34D), C01S(H01L,H01M), C25(HT,HU), C3(HV,HW), C6(HX,
 HY), C24(HZ,H1), C01Z(H01N,H01O), C5(H2,H3), C7(H4,H5), C8(H6,H7), C9(H8,H9),
 C10(H10,H11), C11(H12,H13), C15(H14,H15), C15(H16,H17), C16(H18,H19), C16(H20,
 H21), C1A(H22,H23), C1B(H24,H25), C1C(H26,H27), C1D(H28,H29), C1E(H30,H31),
 C1F(H32,H33), C1G(H34,H35), C19(H36,H37), C18(H38,H39), C27(H40,H41), C28(H42,
 H43), C12(H44,H45), C35(H35A,H35B), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C1J(H1JA,
 H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1M(H1MA,H1MB)
6.b Aromatic/amide H refined with riding coordinates:
 N005(H005), C00D(H00D), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00O(H00O), C00P(H00P), C00U(H00U), C00W(H00W)
6.c Idealised Me refined as rotating group:
 C01J(H01G,H01H,H01I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_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
O002 O 0.34451(8) 0.4749(3) 0.63942(11) 0.1110(9) Uani 1 1 d . U . . .
N003 N 0.40911(7) 0.4966(3) 0.41492(9) 0.0792(8) Uani 1 1 d . U . . .
O004 O 0.43077(9) 0.1296(2) 0.55328(10) 0.1254(12) Uani 1 1 d . U . . .
N005 N 0.42452(8) 0.6690(3) 0.37779(10) 0.0868(9) Uani 1 1 d . U . . .
H005 H 0.4291 0.7209 0.3538 0.104 Uiso 1 1 calc R U . . .
O9 O 0.3954(5) 0.830(4) 0.2901(14) 0.114(5) Uani 0.136(13) 1 d D U P A 2
O0 O 0.3648(15) 0.277(2) 0.421(2) 0.125(8) Uani 0.501(7) 1 d D U P A 2
O8 O 0.4546(10) 0.796(4) 0.3052(11) 0.109(5) Uani 0.136(13) 1 d D U P A 2
O33 O 0.34286(10) 0.2292(3) 0.26772(11) 0.1293(11) Uani 1 1 d D U . . .
C00A C 0.41545(8) 0.5854(3) 0.51070(11) 0.0669(8) Uani 1 1 d . U . . .
C00B C 0.40822(9) 0.4682(3) 0.53999(11) 0.0733(9) Uani 1 1 d . U . . .
C00C C 0.41616(8) 0.5903(3) 0.45559(11) 0.0718(9) Uani 1 1 d . U . . .
C00D C 0.42382(8) 0.6990(3) 0.53774(11) 0.0676(8) Uani 1 1 d . U . . .
H00D H 0.4236 0.7013 0.5744 0.081 Uiso 1 1 calc R U . . .
C00E C 0.42551(9) 0.7000(3) 0.43134(12) 0.0766(9) Uani 1 1 d . U . . .
C00F C 0.39042(9) 0.4797(3) 0.57986(12) 0.0780(9) Uani 1 1 d . U . . .
H00F H 0.3818 0.5589 0.5862 0.094 Uiso 1 1 calc R U . . .
O1 O 0.4183(2) 0.1983(8) 0.4092(3) 0.084(2) Uani 0.501(7) 1 d . U P A 2
C00H C 0.42078(10) 0.3492(3) 0.53045(12) 0.0869(11) Uani 1 1 d . U . . .
H00H H 0.4319 0.3401 0.5027 0.104 Uiso 1 1 calc R U . . .
C00I C 0.43359(9) 0.8125(4) 0.45933(13) 0.0831(10) Uani 1 1 d . U . . .
H00I H 0.4394 0.8861 0.4424 0.100 Uiso 1 1 calc R U . . .
C00J C 0.43269(8) 0.8108(3) 0.51315(12) 0.0748(9) Uani 1 1 d . U . . .
H00J H 0.4380 0.8846 0.5335 0.090 Uiso 1 1 calc R U . . .
C00K C 0.38564(10) 0.3714(4) 0.61035(13) 0.0908(11) Uani 1 1 d . U . . .
O3 O 0.4889(2) 0.6169(10) 0.3714(3) 0.109(2) Uani 0.501(7) 1 d D U P A 2
C00M C 0.41660(12) 0.2439(3) 0.56253(14) 0.1002(14) Uani 1 1 d . U . . .
C00N C 0.41545(10) 0.5479(4) 0.36916(12) 0.0893(12) Uani 1 1 d . U . . .
C00O C 0.39895(12) 0.2543(4) 0.60153(14) 0.1049(14) Uani 1 1 d . U . . .
H00O H 0.3959 0.1826 0.6222 0.126 Uiso 1 1 calc R U . . .
C00P C 0.38960(12) 0.3919(4) 0.30181(14) 0.1053(13) Uani 1 1 d . U . . .
H00P H 0.3753 0.3741 0.3235 0.126 Uiso 1 1 calc R U . . .
O2 O 0.46905(19) 0.3676(11) 0.4058(3) 0.094(2) Uani 0.501(7) 1 d . U P A 2
C00S C 0.41241(12) 0.4808(5) 0.31710(13) 0.1022(13) Uani 1 1 d . U . . .
C00T C 0.38906(14) 0.3306(5) 0.25290(16) 0.1214(15) Uani 1 1 d . U . . .
C00U C 0.40982(16) 0.3596(6) 0.22033(17) 0.1373(18) Uani 1 1 d . U . . .
H00U H 0.4087 0.3180 0.1875 0.165 Uiso 1 1 calc R U . . .
C21 C 0.4042(7) 0.879(7) 0.243(2) 0.120(5) Uani 0.136(13) 1 d D U P A 2
H H 0.4029 0.9721 0.2405 0.144 Uiso 0.136(13) 1 calc R U P A 2
HA H 0.3934 0.8389 0.2111 0.144 Uiso 0.136(13) 1 calc R U P A 2
C00W C 0.43385(12) 0.5111(5) 0.28475(13) 0.1172(15) Uani 1 1 d . U . . .
H00W H 0.4489 0.5712 0.2957 0.141 Uiso 1 1 calc R U . . .
C00X C 0.43200(15) 0.4475(7) 0.23476(16) 0.1329(18) Uani 1 1 d . U . . .
C00Y C 0.32458(12) 0.4847(5) 0.67780(19) 0.1193(16) Uani 1 1 d D U . . .
H00A H 0.3351 0.5185 0.7112 0.143 Uiso 1 1 calc R U . . .
H00B H 0.3166 0.4001 0.6845 0.143 Uiso 1 1 calc R U . . .
C22 C 0.3658(3) 0.7877(10) 0.2805(3) 0.112(2) Uani 0.759(8) 1 d D U P A 2
HB H 0.3659 0.7035 0.2636 0.135 Uiso 0.759(8) 1 calc R U P A 2
HC H 0.3550 0.8458 0.2541 0.135 Uiso 0.759(8) 1 calc R U P A 2
C36 C 0.36584(14) 0.2278(6) 0.2349(2) 0.1359(18) Uani 1 1 d D U . . .
H36A H 0.3571 0.2433 0.1981 0.163 Uiso 1 1 calc R U . . .
H36B H 0.3754 0.1434 0.2370 0.163 Uiso 1 1 calc R U . . .
C14 C 0.3259(4) 0.4820(18) 0.3966(6) 0.102(5) Uani 0.513(15) 1 d . U P A 2
HD H 0.3111 0.4241 0.3775 0.123 Uiso 0.513(15) 1 calc R U P A 2
HE H 0.3430 0.4865 0.3779 0.123 Uiso 0.513(15) 1 calc R U P A 2
C015 C 0.29972(13) 0.5737(6) 0.6558(2) 0.1321(18) Uani 1 1 d D U . . .
H01A H 0.3078 0.6596 0.6518 0.158 Uiso 1 1 calc R U . . .
H01B H 0.2855 0.5794 0.6807 0.158 Uiso 1 1 calc R U . . .
C017 C 0.28341(14) 0.5261(6) 0.6009(2) 0.1293(17) Uani 1 1 d . U . . .
H01C H 0.2972 0.5282 0.5752 0.155 Uiso 1 1 calc R U . . .
H01D H 0.2771 0.4370 0.6042 0.155 Uiso 1 1 calc R U . . .
C29 C 0.2724(4) 0.2531(18) 0.2896(8) 0.102(4) Uani 0.499(7) 1 d . U P A 1
H29A H 0.2620 0.2616 0.2532 0.122 Uiso 0.499(7) 1 calc R U P A 1
H29B H 0.2851 0.3287 0.2969 0.122 Uiso 0.499(7) 1 calc R U P A 1
C019 C 0.25756(15) 0.6046(7) 0.5816(2) 0.152(2) Uani 1 1 d . U . . .
H01E H 0.2633 0.6951 0.5842 0.183 Uiso 1 1 calc R U . . .
H01F H 0.2424 0.5910 0.6042 0.183 Uiso 1 1 calc R U . . .
C4 C 0.4985(3) 0.4170(15) 0.4182(4) 0.096(3) Uani 0.501(7) 1 d . U P A 2
HF H 0.5100 0.3914 0.3905 0.115 Uiso 0.501(7) 1 calc R U P A 2
HG H 0.5081 0.3799 0.4516 0.115 Uiso 0.501(7) 1 calc R U P A 2
C20 C 0.4365(9) 0.830(6) 0.2570(13) 0.128(5) Uani 0.136(13) 1 d D U P A 2
HH H 0.4370 0.7537 0.2347 0.153 Uiso 0.136(13) 1 calc R U P A 2
HI H 0.4482 0.8947 0.2417 0.153 Uiso 0.136(13) 1 calc R U P A 2
C31 C 0.2297(4) 0.377(2) 0.3219(8) 0.103(4) Uani 0.499(7) 1 d . U P A 1
H31A H 0.2421 0.4538 0.3250 0.124 Uiso 0.499(7) 1 calc R U P A 1
H31B H 0.2172 0.3786 0.2872 0.124 Uiso 0.499(7) 1 calc R U P A 1
C30 C 0.2501(3) 0.2583(19) 0.3245(8) 0.092(3) Uani 0.499(7) 1 d . U P A 1
H30A H 0.2605 0.2506 0.3609 0.110 Uiso 0.499(7) 1 calc R U P A 1
H30B H 0.2375 0.1824 0.3174 0.110 Uiso 0.499(7) 1 calc R U P A 1
C0 C 0.3923(3) 0.1226(11) 0.3911(5) 0.095(3) Uani 0.501(7) 1 d D U P A 2
HJ H 0.3976 0.0315 0.3904 0.115 Uiso 0.501(7) 1 calc R U P A 2
HK H 0.3835 0.1487 0.3553 0.115 Uiso 0.501(7) 1 calc R U P A 2
C17 C 0.2916(3) 0.1422(15) 0.2912(6) 0.114(3) Uani 0.499(7) 1 d . U P A 1
H17A H 0.2789 0.0666 0.2844 0.137 Uiso 0.499(7) 1 calc R U P A 1
H17B H 0.3021 0.1344 0.3275 0.137 Uiso 0.499(7) 1 calc R U P A 1
C13 C 0.3144(3) 0.1343(13) 0.2551(7) 0.122(3) Uani 0.499(7) 1 d . U P A 1
H13A H 0.3045 0.1518 0.2191 0.146 Uiso 0.499(7) 1 calc R U P A 1
H13B H 0.3217 0.0459 0.2558 0.146 Uiso 0.499(7) 1 calc R U P A 1
C01J C 0.45511(15) 0.4849(8) 0.19891(18) 0.175(3) Uani 1 1 d . U . . .
H01G H 0.4462 0.5445 0.1720 0.263 Uiso 1 1 calc R U . . .
H01H H 0.4615 0.4087 0.1822 0.263 Uiso 1 1 calc R U . . .
H01I H 0.4721 0.5250 0.2202 0.263 Uiso 1 1 calc R U . . .
C23 C 0.34734(18) 0.7749(8) 0.3244(2) 0.114(2) Uani 0.759(8) 1 d . U P A 2
HL H 0.3593 0.7335 0.3548 0.136 Uiso 0.759(8) 1 calc R U P A 2
HM H 0.3421 0.8607 0.3354 0.136 Uiso 0.759(8) 1 calc R U P A 2
C26 C 0.31116(19) 0.6315(8) 0.4031(3) 0.114(2) Uani 0.759(8) 1 d . U P A 2
HN H 0.2957 0.6251 0.4257 0.137 Uiso 0.759(8) 1 calc R U P A 2
HO H 0.3268 0.6879 0.4208 0.137 Uiso 0.759(8) 1 calc R U P A 2
C1 C 0.3708(3) 0.1452(10) 0.4294(4) 0.097(3) Uani 0.501(7) 1 d D U P A 2
HP H 0.3528 0.0932 0.4206 0.116 Uiso 0.501(7) 1 calc R U P A 2
HQ H 0.3799 0.1278 0.4660 0.116 Uiso 0.501(7) 1 calc R U P A 2
C2 C 0.4414(3) 0.1776(11) 0.3776(4) 0.092(2) Uani 0.501(7) 1 d . U P A 2
HR H 0.4358 0.2182 0.3429 0.110 Uiso 0.501(7) 1 calc R U P A 2
HS H 0.4438 0.0855 0.3720 0.110 Uiso 0.501(7) 1 calc R U P A 2
C32 C 0.2103(5) 0.381(3) 0.3630(10) 0.133(4) Uani 0.499(7) 1 d . U P A 1
H32A H 0.2004 0.2986 0.3659 0.159 Uiso 0.499(7) 1 calc R U P A 1
H32B H 0.1953 0.4485 0.3555 0.159 Uiso 0.499(7) 1 calc R U P A 1
C01P C 0.24382(16) 0.5738(8) 0.5226(3) 0.164(2) Uani 1 1 d . U . . .
H01J H 0.2280 0.6357 0.5111 0.197 Uiso 1 1 calc R U . . .
H01K H 0.2592 0.5858 0.5002 0.197 Uiso 1 1 calc R U . . .
C34 C 0.23324(17) 0.4123(8) 0.4164(3) 0.175(3) Uani 1 1 d D U . . .
H34A H 0.2493 0.3492 0.4222 0.210 Uiso 0.499(7) 1 calc R U P A 1
H34B H 0.2418 0.4983 0.4151 0.210 Uiso 0.499(7) 1 calc R U P A 1
H34C H 0.2509 0.3600 0.4280 0.210 Uiso 0.501(7) 1 calc R U P A 2
H34D H 0.2399 0.5014 0.4153 0.210 Uiso 0.501(7) 1 calc R U P A 2
C01S C 0.23134(18) 0.4409(8) 0.5137(4) 0.177(3) Uani 1 1 d . U . . .
H01L H 0.2183 0.4260 0.5401 0.213 Uiso 1 1 calc R U . . .
H01M H 0.2479 0.3806 0.5215 0.213 Uiso 1 1 calc R U . . .
C25 C 0.2979(2) 0.6913(10) 0.3511(4) 0.137(3) Uani 0.759(8) 1 d . U P A 2
HT H 0.2913 0.7782 0.3579 0.165 Uiso 0.759(8) 1 calc R U P A 2
HU H 0.2804 0.6418 0.3361 0.165 Uiso 0.759(8) 1 calc R U P A 2
C3 C 0.4704(3) 0.2334(13) 0.4049(5) 0.102(3) Uani 0.501(7) 1 d . U P A 2
HV H 0.4746 0.2008 0.4412 0.123 Uiso 0.501(7) 1 calc R U P A 2
HW H 0.4866 0.2063 0.3863 0.123 Uiso 0.501(7) 1 calc R U P A 2
C6 C 0.4988(3) 0.5569(15) 0.4226(5) 0.098(3) Uani 0.501(7) 1 d . U P A 2
HX H 0.4856 0.5832 0.4476 0.118 Uiso 0.501(7) 1 calc R U P A 2
HY H 0.5189 0.5860 0.4365 0.118 Uiso 0.501(7) 1 calc R U P A 2
C24 C 0.31955(19) 0.6991(10) 0.3089(3) 0.130(3) Uani 0.759(8) 1 d . U P A 2
HZ H 0.3251 0.6116 0.3005 0.156 Uiso 0.759(8) 1 calc R U P A 2
H1 H 0.3087 0.7363 0.2765 0.156 Uiso 0.759(8) 1 calc R U P A 2
C01Z C 0.21356(18) 0.4034(9) 0.4583(3) 0.184(3) Uani 1 1 d D U . . .
H01N H 0.2060 0.3158 0.4596 0.221 Uiso 1 1 calc R U . . .
H01O H 0.1966 0.4611 0.4494 0.221 Uiso 1 1 calc R U . . .
C5 C 0.4115(4) 0.1510(11) 0.3857(5) 0.102(3) Uani 0.499(7) 1 d . U P A 1
H2 H 0.4196 0.0642 0.3852 0.122 Uiso 0.499(7) 1 calc R U P A 1
H3 H 0.4030 0.1740 0.3494 0.122 Uiso 0.499(7) 1 calc R U P A 1
C7 C 0.3880(4) 0.1532(11) 0.4192(5) 0.107(3) Uani 0.499(7) 1 d . U P A 1
H4 H 0.3971 0.1254 0.4546 0.129 Uiso 0.499(7) 1 calc R U P A 1
H5 H 0.3735 0.0875 0.4055 0.129 Uiso 0.499(7) 1 calc R U P A 1
O4 O 0.3700(16) 0.281(3) 0.426(2) 0.128(8) Uani 0.499(7) 1 d . U P A 1
O5 O 0.4344(3) 0.2373(8) 0.4045(3) 0.100(2) Uani 0.499(7) 1 d . U P A 1
C8 C 0.4589(4) 0.2302(13) 0.3757(5) 0.110(3) Uani 0.499(7) 1 d . U P A 1
H6 H 0.4532 0.2684 0.3406 0.132 Uiso 0.499(7) 1 calc R U P A 1
H7 H 0.4640 0.1401 0.3709 0.132 Uiso 0.499(7) 1 calc R U P A 1
C9 C 0.4859(4) 0.3005(14) 0.4050(5) 0.111(3) Uani 0.499(7) 1 d . U P A 1
H8 H 0.4902 0.2697 0.4416 0.134 Uiso 0.499(7) 1 calc R U P A 1
H9 H 0.5033 0.2833 0.3879 0.134 Uiso 0.499(7) 1 calc R U P A 1
O6 O 0.4801(3) 0.4368(9) 0.4047(3) 0.099(2) Uani 0.499(7) 1 d . U P A 1
C10 C 0.5068(3) 0.4980(15) 0.4237(5) 0.093(3) Uani 0.499(7) 1 d . U P A 1
H10 H 0.5212 0.4819 0.3997 0.112 Uiso 0.499(7) 1 calc R U P A 1
H11 H 0.5149 0.4637 0.4585 0.112 Uiso 0.499(7) 1 calc R U P A 1
C11 C 0.5017(3) 0.6411(12) 0.4278(3) 0.098(3) Uani 0.499(7) 1 d . U P A 1
H12 H 0.4854 0.6567 0.4480 0.118 Uiso 0.499(7) 1 calc R U P A 1
H13 H 0.5196 0.6820 0.4464 0.118 Uiso 0.499(7) 1 calc R U P A 1
O7 O 0.4943(3) 0.6952(11) 0.3759(4) 0.102(3) Uani 0.499(7) 1 d . U P A 1
C15 C 0.34510(18) 0.2995(7) 0.4574(2) 0.151(2) Uani 1 1 d D U . . .
H14 H 0.3517 0.2749 0.4943 0.181 Uiso 0.499(7) 1 calc R U P A 1
H15 H 0.3284 0.2445 0.4431 0.181 Uiso 0.499(7) 1 calc R U P A 1
H16 H 0.3550 0.2792 0.4932 0.181 Uiso 0.501(7) 1 calc R U P A 2
H17 H 0.3277 0.2436 0.4492 0.181 Uiso 0.501(7) 1 calc R U P A 2
C16 C 0.33541(12) 0.4367(6) 0.45490(18) 0.1219(16) Uani 1 1 d D U . . .
H18 H 0.3533 0.4897 0.4626 0.146 Uiso 0.499(7) 1 calc R U P A 1
H19 H 0.3239 0.4507 0.4836 0.146 Uiso 0.499(7) 1 calc R U P A 1
H20 H 0.3517 0.4905 0.4719 0.146 Uiso 0.513(15) 1 calc R U P A 2
H21 H 0.3187 0.4469 0.4744 0.146 Uiso 0.513(15) 1 calc R U P A 2
O10 O 0.45162(16) 0.8451(7) 0.31549(19) 0.1179(18) Uani 0.864(13) 1 d . U P A 1
C1A C 0.43763(18) 0.9170(8) 0.2702(2) 0.128(2) Uani 0.864(13) 1 d D U P A 1
H22 H 0.4495 0.9117 0.2414 0.154 Uiso 0.864(13) 1 calc R U P A 1
H23 H 0.4358 1.0074 0.2796 0.154 Uiso 0.864(13) 1 calc R U P A 1
C1B C 0.40864(18) 0.8617(11) 0.2538(3) 0.122(2) Uani 0.864(13) 1 d . U P A 1
H24 H 0.4109 0.7722 0.2435 0.146 Uiso 0.864(13) 1 calc R U P A 1
H25 H 0.3986 0.9080 0.2229 0.146 Uiso 0.864(13) 1 calc R U P A 1
O11 O 0.39046(14) 0.8666(6) 0.2955(2) 0.118(2) Uani 0.864(13) 1 d . U P A 1
C1C C 0.3595(10) 0.816(4) 0.2907(14) 0.133(8) Uani 0.241(8) 1 d D U P A 1
H26 H 0.3477 0.8485 0.2581 0.160 Uiso 0.241(8) 1 calc R U P A 1
H27 H 0.3597 0.7226 0.2891 0.160 Uiso 0.241(8) 1 calc R U P A 1
C1D C 0.3455(5) 0.860(3) 0.3389(8) 0.119(4) Uani 0.241(8) 1 d D U P A 1
H28 H 0.3441 0.9540 0.3395 0.142 Uiso 0.241(8) 1 calc R U P A 1
H29 H 0.3577 0.8318 0.3717 0.142 Uiso 0.241(8) 1 calc R U P A 1
C1E C 0.3124(6) 0.796(3) 0.3332(9) 0.130(4) Uani 0.241(8) 1 d . U P A 1
H30 H 0.3029 0.8288 0.3624 0.157 Uiso 0.241(8) 1 calc R U P A 1
H31 H 0.3008 0.8290 0.3004 0.157 Uiso 0.241(8) 1 calc R U P A 1
C1F C 0.3095(8) 0.660(3) 0.3326(10) 0.141(6) Uani 0.241(8) 1 d D U P A 1
H32 H 0.3185 0.6215 0.3039 0.169 Uiso 0.241(8) 1 calc R U P A 1
H33 H 0.2886 0.6335 0.3289 0.169 Uiso 0.241(8) 1 calc R U P A 1
C1G C 0.3267(6) 0.622(2) 0.3872(10) 0.134(5) Uani 0.241(8) 1 d D U P A 1
H34 H 0.3480 0.6211 0.3858 0.160 Uiso 0.241(8) 1 calc R U P A 1
H35 H 0.3229 0.6852 0.4137 0.160 Uiso 0.241(8) 1 calc R U P A 1
C19 C 0.4834(3) 0.8822(12) 0.3222(4) 0.114(3) Uani 0.499(7) 1 d D U P A 1
H36 H 0.4855 0.9754 0.3199 0.136 Uiso 0.499(7) 1 calc R U P A 1
H37 H 0.4932 0.8422 0.2948 0.136 Uiso 0.499(7) 1 calc R U P A 1
C18 C 0.4968(3) 0.8350(12) 0.3760(4) 0.108(3) Uani 0.499(7) 1 d . U P A 1
H38 H 0.5176 0.8607 0.3840 0.129 Uiso 0.499(7) 1 calc R U P A 1
H39 H 0.4861 0.8715 0.4030 0.129 Uiso 0.499(7) 1 calc R U P A 1
C27 C 0.4839(4) 0.8099(16) 0.3196(7) 0.139(5) Uani 0.501(7) 1 d . U P A 2
H40 H 0.4884 0.9018 0.3215 0.166 Uiso 0.501(7) 1 calc R U P A 2
H41 H 0.4939 0.7736 0.2917 0.166 Uiso 0.501(7) 1 calc R U P A 2
C28 C 0.4974(6) 0.7483(14) 0.3725(9) 0.113(5) Uani 0.501(7) 1 d D U P A 2
H42 H 0.5191 0.7556 0.3776 0.136 Uiso 0.501(7) 1 calc R U P A 2
H43 H 0.4902 0.7923 0.4019 0.136 Uiso 0.501(7) 1 calc R U P A 2
C12 C 0.3169(4) 0.4889(19) 0.4033(5) 0.112(5) Uani 0.499(7) 1 d D U P A 1
H44 H 0.3183 0.4285 0.3745 0.135 Uiso 0.499(7) 1 calc R U P A 1
H45 H 0.2960 0.4931 0.4081 0.135 Uiso 0.499(7) 1 calc R U P A 1
C35 C 0.36664(12) 0.3802(5) 0.65346(17) 0.1061(13) Uani 1 1 d . U . . .
H35A H 0.3573 0.2971 0.6579 0.127 Uiso 1 1 calc R U . . .
H35B H 0.3789 0.4031 0.6870 0.127 Uiso 1 1 calc R U . . .
C1H C 0.3271(3) 0.1136(14) 0.2571(6) 0.128(4) Uani 0.501(7) 1 d D U P A 2
H1HA H 0.3402 0.0392 0.2646 0.154 Uiso 0.501(7) 1 calc R U P A 2
H1HB H 0.3173 0.1097 0.2203 0.154 Uiso 0.501(7) 1 calc R U P A 2
C1I C 0.3046(3) 0.1208(13) 0.2952(6) 0.119(3) Uani 0.501(7) 1 d D U P A 2
H1IA H 0.3149 0.1283 0.3317 0.143 Uiso 0.501(7) 1 calc R U P A 2
H1IB H 0.2924 0.0432 0.2924 0.143 Uiso 0.501(7) 1 calc R U P A 2
C1J C 0.2850(4) 0.2394(18) 0.2803(6) 0.107(4) Uani 0.501(7) 1 d . U P A 2
H1JA H 0.2971 0.3174 0.2822 0.129 Uiso 0.501(7) 1 calc R U P A 2
H1JB H 0.2741 0.2311 0.2444 0.129 Uiso 0.501(7) 1 calc R U P A 2
C1K C 0.2629(4) 0.244(2) 0.3224(10) 0.111(4) Uani 0.501(7) 1 d D U P A 2
H1KA H 0.2508 0.1660 0.3195 0.133 Uiso 0.501(7) 1 calc R U P A 2
H1KB H 0.2743 0.2474 0.3581 0.133 Uiso 0.501(7) 1 calc R U P A 2
C1L C 0.2424(4) 0.362(2) 0.3134(9) 0.120(4) Uani 0.501(7) 1 d D U P A 2
H1LA H 0.2310 0.3590 0.2776 0.144 Uiso 0.501(7) 1 calc R U P A 2
H1LB H 0.2545 0.4403 0.3161 0.144 Uiso 0.501(7) 1 calc R U P A 2
C1M C 0.2199(6) 0.369(3) 0.3553(12) 0.149(4) Uani 0.501(7) 1 d . U P A 2
H1MA H 0.2040 0.4294 0.3417 0.179 Uiso 0.501(7) 1 calc R U P A 2
H1MB H 0.2108 0.2846 0.3567 0.179 Uiso 0.501(7) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
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
C35 O002 C00Y 112.1(4) . . ?
C00N N003 C00C 107.8(3) . . ?
C00E N005 H005 125.0 . . ?
C00N N005 H005 125.0 . . ?
C00N N005 C00E 110.0(3) . . ?
C22 O9 C21 110.6(11) . . ?
C15 O0 C1 100.7(12) . . ?
C27 O8 C20 129(4) . . ?
C36 O33 C13 120.6(6) . . ?
C1H O33 C36 105.8(5) . . ?
C00C C00A C00B 124.6(3) . . ?
C00D C00A C00B 120.7(2) . . ?
C00D C00A C00C 114.6(3) . . ?
C00F C00B C00A 119.4(3) . . ?
C00F C00B C00H 120.0(3) . . ?
C00H C00B C00A 120.5(3) . . ?
C00A C00C N003 131.6(3) . . ?
C00E C00C N003 106.6(3) . . ?
C00E C00C C00A 121.7(3) . . ?
C00A C00D H00D 118.1 . . ?
C00A C00D C00J 123.7(3) . . ?
C00J C00D H00D 118.1 . . ?
C00C C00E N005 106.2(3) . . ?
C00I C00E N005 131.5(3) . . ?
C00I C00E C00C 122.3(3) . . ?
C00B C00F H00F 120.3 . . ?
C00B C00F C00K 119.3(4) . . ?
C00K C00F H00F 120.3 . . ?
C0 O1 C2 111.9(9) . . ?
C00B C00H H00H 120.2 . . ?
C00M C00H C00B 119.7(4) . . ?
C00M C00H H00H 120.2 . . ?
C00E C00I H00I 121.5 . . ?
C00J C00I C00E 117.0(3) . . ?
C00J C00I H00I 121.5 . . ?
C00D C00J H00J 119.7 . . ?
C00I C00J C00D 120.5(3) . . ?
C00I C00J H00J 119.7 . . ?
C00F C00K C35 120.8(4) . . ?
C00O C00K C00F 120.2(4) . . ?
C00O C00K C35 119.0(4) . . ?
C28 O3 C6 110.5(13) . . ?
O004 C00M C00H 117.5(4) . . ?
C00O C00M O004 121.9(3) . . ?
C00O C00M C00H 120.6(4) . . ?
N003 C00N C00S 125.6(4) . . ?
N005 C00N N003 109.3(3) . . ?
N005 C00N C00S 125.0(4) . . ?
C00K C00O H00O 119.9 . . ?
C00M C00O C00K 120.1(3) . . ?
C00M C00O H00O 119.9 . . ?
C00S C00P H00P 121.3 . . ?
C00T C00P H00P 121.3 . . ?
C00T C00P C00S 117.4(5) . . ?
C3 O2 C4 108.8(11) . . ?
C00P C00S C00N 121.5(4) . . ?
C00P C00S C00W 122.3(4) . . ?
C00W C00S C00N 116.2(5) . . ?
C00P C00T C36 120.3(6) . . ?
C00U C00T C00P 121.1(6) . . ?
C00U C00T C36 118.6(4) . . ?
C00T C00U H00U 119.1 . . ?
C00X C00U C00T 121.8(4) . . ?
C00X C00U H00U 119.1 . . ?
O9 C21 H 112.9 . . ?
O9 C21 HA 112.9 . . ?
O9 C21 C20 94(3) . . ?
H C21 HA 110.3 . . ?
C20 C21 H 112.9 . . ?
C20 C21 HA 112.9 . . ?
C00S C00W H00W 121.0 . . ?
C00S C00W C00X 118.0(6) . . ?
C00X C00W H00W 121.0 . . ?
C00U C00X C00W 119.3(6) . . ?
C00U C00X C01J 123.3(5) . . ?
C00W C00X C01J 117.4(7) . . ?
O002 C00Y H00A 110.1 . . ?
O002 C00Y H00B 110.1 . . ?
O002 C00Y C015 107.9(4) . . ?
H00A C00Y H00B 108.4 . . ?
C015 C00Y H00A 110.1 . . ?
C015 C00Y H00B 110.1 . . ?
O9 C22 HB 106.9 . . ?
O9 C22 HC 106.9 . . ?
O9 C22 C23 121.8(16) . . ?
HB C22 HC 106.7 . . ?
C23 C22 HB 106.9 . . ?
C23 C22 HC 106.9 . . ?
O33 C36 C00T 110.5(4) . . ?
O33 C36 H36A 109.5 . . ?
O33 C36 H36B 109.5 . . ?
C00T C36 H36A 109.5 . . ?
C00T C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
HD C14 HE 109.0 . . ?
C26 C14 HD 111.0 . . ?
C26 C14 HE 111.0 . . ?
C16 C14 HD 111.0 . . ?
C16 C14 HE 111.0 . . ?
C16 C14 C26 103.8(10) . . ?
C00Y C015 H01A 109.3 . . ?
C00Y C015 H01B 109.3 . . ?
C00Y C015 C017 111.5(5) . . ?
H01A C015 H01B 108.0 . . ?
C017 C015 H01A 109.3 . . ?
C017 C015 H01B 109.3 . . ?
C015 C017 H01C 109.2 . . ?
C015 C017 H01D 109.2 . . ?
H01C C017 H01D 107.9 . . ?
C019 C017 C015 111.9(6) . . ?
C019 C017 H01C 109.2 . . ?
C019 C017 H01D 109.2 . . ?
H29A C29 H29B 107.0 . . ?
C30 C29 H29A 107.5 . . ?
C30 C29 H29B 107.5 . . ?
C17 C29 H29A 107.5 . . ?
C17 C29 H29B 107.5 . . ?
C17 C29 C30 119.3(16) . . ?
C017 C019 H01E 109.0 . . ?
C017 C019 H01F 109.0 . . ?
C017 C019 C01P 113.1(6) . . ?
H01E C019 H01F 107.8 . . ?
C01P C019 H01E 109.0 . . ?
C01P C019 H01F 109.0 . . ?
O2 C4 HF 109.2 . . ?
O2 C4 HG 109.2 . . ?
O2 C4 C6 111.9(13) . . ?
HF C4 HG 107.9 . . ?
C6 C4 HF 109.2 . . ?
C6 C4 HG 109.2 . . ?
O8 C20 C21 133(4) . . ?
O8 C20 HH 103.9 . . ?
O8 C20 HI 103.9 . . ?
C21 C20 HH 103.9 . . ?
C21 C20 HI 103.9 . . ?
HH C20 HI 105.4 . . ?
H31A C31 H31B 107.5 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C32 C31 C30 114.8(15) . . ?
C29 C30 C31 118.6(14) . . ?
C29 C30 H30A 107.7 . . ?
C29 C30 H30B 107.7 . . ?
C31 C30 H30A 107.7 . . ?
C31 C30 H30B 107.7 . . ?
H30A C30 H30B 107.1 . . ?
O1 C0 HJ 110.3 . . ?
O1 C0 HK 110.3 . . ?
O1 C0 C1 106.9(8) . . ?
HJ C0 HK 108.6 . . ?
C1 C0 HJ 110.3 . . ?
C1 C0 HK 110.3 . . ?
C29 C17 H17A 107.3 . . ?
C29 C17 H17B 107.3 . . ?
C29 C17 C13 120.1(14) . . ?
H17A C17 H17B 106.9 . . ?
C13 C17 H17A 107.3 . . ?
C13 C17 H17B 107.3 . . ?
O33 C13 H13A 108.0 . . ?
O33 C13 H13B 108.0 . . ?
C17 C13 O33 117.0(11) . . ?
C17 C13 H13A 108.0 . . ?
C17 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
C00X C01J H01G 109.5 . . ?
C00X C01J H01H 109.5 . . ?
C00X C01J H01I 109.5 . . ?
H01G C01J H01H 109.5 . . ?
H01G C01J H01I 109.5 . . ?
H01H C01J H01I 109.5 . . ?
C22 C23 HL 108.9 . . ?
C22 C23 HM 108.9 . . ?
HL C23 HM 107.7 . . ?
C24 C23 C22 113.4(7) . . ?
C24 C23 HL 108.9 . . ?
C24 C23 HM 108.9 . . ?
C14 C26 HN 108.8 . . ?
C14 C26 HO 108.8 . . ?
HN C26 HO 107.7 . . ?
C25 C26 C14 113.6(7) . . ?
C25 C26 HN 108.8 . . ?
C25 C26 HO 108.8 . . ?
O0 C1 C0 100.5(9) . . ?
O0 C1 HP 111.7 . . ?
O0 C1 HQ 111.7 . . ?
C0 C1 HP 111.7 . . ?
C0 C1 HQ 111.7 . . ?
HP C1 HQ 109.4 . . ?
O1 C2 HR 109.6 . . ?
O1 C2 HS 109.6 . . ?
O1 C2 C3 110.1(10) . . ?
HR C2 HS 108.2 . . ?
C3 C2 HR 109.6 . . ?
C3 C2 HS 109.6 . . ?
C31 C32 H32A 111.1 . . ?
C31 C32 H32B 111.1 . . ?
C31 C32 C34 103.1(17) . . ?
H32A C32 H32B 109.1 . . ?
C34 C32 H32A 111.1 . . ?
C34 C32 H32B 111.1 . . ?
C019 C01P H01J 108.6 . . ?
C019 C01P H01K 108.6 . . ?
H01J C01P H01K 107.6 . . ?
C01S C01P C019 114.7(7) . . ?
C01S C01P H01J 108.6 . . ?
C01S C01P H01K 108.6 . . ?
C32 C34 H34A 111.3 . . ?
C32 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
H34C C34 H34D 107.0 . . ?
C01Z C34 C32 102.1(10) . . ?
C01Z C34 H34A 111.3 . . ?
C01Z C34 H34B 111.3 . . ?
C01Z C34 H34C 107.5 . . ?
C01Z C34 H34D 107.5 . . ?
C01Z C34 C1M 119.1(12) . . ?
C1M C34 H34C 107.5 . . ?
C1M C34 H34D 107.5 . . ?
C01P C01S H01L 107.4 . . ?
C01P C01S H01M 107.4 . . ?
C01P C01S C01Z 119.7(7) . . ?
H01L C01S H01M 106.9 . . ?
C01Z C01S H01L 107.4 . . ?
C01Z C01S H01M 107.4 . . ?
C26 C25 HT 108.6 . . ?
C26 C25 HU 108.6 . . ?
C26 C25 C24 114.8(7) . . ?
HT C25 HU 107.5 . . ?
C24 C25 HT 108.6 . . ?
C24 C25 HU 108.6 . . ?
O2 C3 C2 110.8(9) . . ?
O2 C3 HV 109.5 . . ?
O2 C3 HW 109.5 . . ?
C2 C3 HV 109.5 . . ?
C2 C3 HW 109.5 . . ?
HV C3 HW 108.1 . . ?
O3 C6 C4 111.1(10) . . ?
O3 C6 HX 109.4 . . ?
O3 C6 HY 109.4 . . ?
C4 C6 HX 109.4 . . ?
C4 C6 HY 109.4 . . ?
HX C6 HY 108.0 . . ?
C23 C24 C25 116.2(7) . . ?
C23 C24 HZ 108.2 . . ?
C23 C24 H1 108.2 . . ?
C25 C24 HZ 108.2 . . ?
C25 C24 H1 108.2 . . ?
HZ C24 H1 107.4 . . ?
C34 C01Z C01S 110.4(7) . . ?
C34 C01Z H01N 109.6 . . ?
C34 C01Z H01O 109.6 . . ?
C01S C01Z H01N 109.6 . . ?
C01S C01Z H01O 109.6 . . ?
H01N C01Z H01O 108.1 . . ?
H2 C5 H3 108.0 . . ?
C7 C5 H2 109.4 . . ?
C7 C5 H3 109.4 . . ?
O5 C5 H2 109.4 . . ?
O5 C5 H3 109.4 . . ?
O5 C5 C7 111.1(11) . . ?
C5 C7 H4 107.1 . . ?
C5 C7 H5 107.1 . . ?
C5 C7 O4 120.9(10) . . ?
H4 C7 H5 106.8 . . ?
O4 C7 H4 107.1 . . ?
O4 C7 H5 107.1 . . ?
C15 O4 C7 128.1(14) . . ?
C5 O5 C8 112.8(10) . . ?
O5 C8 H6 109.5 . . ?
O5 C8 H7 109.5 . . ?
O5 C8 C9 110.9(10) . . ?
H6 C8 H7 108.1 . . ?
C9 C8 H6 109.5 . . ?
C9 C8 H7 109.5 . . ?
C8 C9 H8 109.7 . . ?
C8 C9 H9 109.7 . . ?
H8 C9 H9 108.2 . . ?
O6 C9 C8 109.7(13) . . ?
O6 C9 H8 109.7 . . ?
O6 C9 H9 109.7 . . ?
C10 O6 C9 107.4(12) . . ?
O6 C10 H10 109.7 . . ?
O6 C10 H11 109.7 . . ?
O6 C10 C11 109.9(10) . . ?
H10 C10 H11 108.2 . . ?
C11 C10 H10 109.7 . . ?
C11 C10 H11 109.7 . . ?
C10 C11 H12 109.7 . . ?
C10 C11 H13 109.7 . . ?
H12 C11 H13 108.2 . . ?
O7 C11 C10 109.8(9) . . ?
O7 C11 H12 109.7 . . ?
O7 C11 H13 109.7 . . ?
C11 O7 C18 112.6(10) . . ?
O0 C15 H16 109.7 . . ?
O0 C15 H17 109.7 . . ?
O0 C15 C16 110.0(8) . . ?
O4 C15 H14 109.6 . . ?
O4 C15 H15 109.6 . . ?
O4 C15 C16 110.2(9) . . ?
H14 C15 H15 108.1 . . ?
H16 C15 H17 108.2 . . ?
C16 C15 H14 109.6 . . ?
C16 C15 H15 109.6 . . ?
C16 C15 H16 109.7 . . ?
C16 C15 H17 109.7 . . ?
C14 C16 H20 109.3 . . ?
C14 C16 H21 109.3 . . ?
C15 C16 C14 111.6(8) . . ?
C15 C16 H18 107.5 . . ?
C15 C16 H19 107.5 . . ?
C15 C16 H20 109.3 . . ?
C15 C16 H21 109.3 . . ?
C15 C16 C12 119.4(9) . . ?
H18 C16 H19 107.0 . . ?
H20 C16 H21 108.0 . . ?
C12 C16 H18 107.5 . . ?
C12 C16 H19 107.5 . . ?
C1A O10 C19 105.0(7) . . ?
O10 C1A H22 110.3 . . ?
O10 C1A H23 110.3 . . ?
O10 C1A C1B 107.2(7) . . ?
H22 C1A H23 108.5 . . ?
C1B C1A H22 110.3 . . ?
C1B C1A H23 110.3 . . ?
C1A C1B H24 109.2 . . ?
C1A C1B H25 109.2 . . ?
C1A C1B O11 112.0(7) . . ?
H24 C1B H25 107.9 . . ?
O11 C1B H24 109.2 . . ?
O11 C1B H25 109.2 . . ?
C1B O11 C1C 124.7(12) . . ?
O11 C1C H26 109.8 . . ?
O11 C1C H27 109.8 . . ?
H26 C1C H27 108.2 . . ?
C1D C1C O11 110(3) . . ?
C1D C1C H26 109.8 . . ?
C1D C1C H27 109.8 . . ?
C1C C1D H28 110.2 . . ?
C1C C1D H29 110.2 . . ?
C1C C1D C1E 107(3) . . ?
H28 C1D H29 108.5 . . ?
C1E C1D H28 110.2 . . ?
C1E C1D H29 110.2 . . ?
C1D C1E H30 107.5 . . ?
C1D C1E H31 107.5 . . ?
H30 C1E H31 107.0 . . ?
C1F C1E C1D 119(2) . . ?
C1F C1E H30 107.5 . . ?
C1F C1E H31 107.5 . . ?
C1E C1F H32 111.3 . . ?
C1E C1F H33 111.3 . . ?
C1E C1F C1G 102(2) . . ?
H32 C1F H33 109.2 . . ?
C1G C1F H32 111.3 . . ?
C1G C1F H33 111.3 . . ?
C1F C1G H34 109.6 . . ?
C1F C1G H35 109.6 . . ?
H34 C1G H35 108.1 . . ?
C12 C1G C1F 110.3(10) . . ?
C12 C1G H34 109.6 . . ?
C12 C1G H35 109.6 . . ?
O10 C19 H36 110.6 . . ?
O10 C19 H37 110.6 . . ?
O10 C19 C18 105.7(9) . . ?
H36 C19 H37 108.7 . . ?
C18 C19 H36 110.6 . . ?
C18 C19 H37 110.6 . . ?
O7 C18 C19 107.8(10) . . ?
O7 C18 H38 110.1 . . ?
O7 C18 H39 110.1 . . ?
C19 C18 H38 110.1 . . ?
C19 C18 H39 110.1 . . ?
H38 C18 H39 108.5 . . ?
O8 C27 H40 108.2 . . ?
O8 C27 H41 108.2 . . ?
O8 C27 C28 116.3(19) . . ?
H40 C27 H41 107.4 . . ?
C28 C27 H40 108.2 . . ?
C28 C27 H41 108.2 . . ?
O3 C28 C27 108.3(15) . . ?
O3 C28 H42 110.0 . . ?
O3 C28 H43 110.0 . . ?
C27 C28 H42 110.0 . . ?
C27 C28 H43 110.0 . . ?
H42 C28 H43 108.4 . . ?
C16 C12 H44 108.8 . . ?
C16 C12 H45 108.8 . . ?
C1G C12 C16 113.8(14) . . ?
C1G C12 H44 108.8 . . ?
C1G C12 H45 108.8 . . ?
H44 C12 H45 107.7 . . ?
O002 C35 C00K 108.9(3) . . ?
O002 C35 H35A 109.9 . . ?
O002 C35 H35B 109.9 . . ?
C00K C35 H35A 109.9 . . ?
C00K C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O33 C1H H1HA 111.4 . . ?
O33 C1H H1HB 111.4 . . ?
O33 C1H C1I 102.0(9) . . ?
H1HA C1H H1HB 109.2 . . ?
C1I C1H H1HA 111.4 . . ?
C1I C1H H1HB 111.4 . . ?
C1H C1I H1IA 110.2 . . ?
C1H C1I H1IB 110.2 . . ?
C1H C1I C1J 107.7(11) . . ?
H1IA C1I H1IB 108.5 . . ?
C1J C1I H1IA 110.2 . . ?
C1J C1I H1IB 110.2 . . ?
C1I C1J H1JA 110.7 . . ?
C1I C1J H1JB 110.7 . . ?
H1JA C1J H1JB 108.8 . . ?
C1K C1J C1I 105.3(11) . . ?
C1K C1J H1JA 110.7 . . ?
C1K C1J H1JB 110.7 . . ?
C1J C1K H1KA 109.5 . . ?
C1J C1K H1KB 109.5 . . ?
H1KA C1K H1KB 108.0 . . ?
C1L C1K C1J 110.9(15) . . ?
C1L C1K H1KA 109.5 . . ?
C1L C1K H1KB 109.5 . . ?
C1K C1L H1LA 109.3 . . ?
C1K C1L H1LB 109.3 . . ?
C1K C1L C1M 111.8(16) . . ?
H1LA C1L H1LB 107.9 . . ?
C1M C1L H1LA 109.3 . . ?
C1M C1L H1LB 109.3 . . ?
C34 C1M C1L 118(2) . . ?
C34 C1M H1MA 107.8 . . ?
C34 C1M H1MB 107.8 . . ?
C1L C1M H1MA 107.8 . . ?
C1L C1M H1MB 107.8 . . ?
H1MA C1M H1MB 107.1 . . ?
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
O002 C00Y 1.427(5) . ?
O002 C35 1.404(6) . ?
N003 C00C 1.413(4) . ?
N003 C00N 1.345(4) . ?
O004 C00M 1.380(5) . ?
N005 H005 0.8600 . ?
N005 C00E 1.388(4) . ?
N005 C00N 1.324(5) . ?
O9 C21 1.403(10) . ?
O9 C22 1.395(10) . ?
O0 C1 1.401(10) . ?
O0 C15 1.397(10) . ?
O8 C20 1.405(10) . ?
O8 C27 1.33(4) . ?
O33 C36 1.426(6) . ?
O33 C13 1.609(16) . ?
O33 C1H 1.394(13) . ?
C00A C00B 1.483(4) . ?
C00A C00C 1.403(4) . ?
C00A C00D 1.382(4) . ?
C00B C00F 1.390(5) . ?
C00B C00H 1.391(5) . ?
C00C C00E 1.386(5) . ?
C00D H00D 0.9300 . ?
C00D C00J 1.400(4) . ?
C00E C00I 1.381(5) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.396(5) . ?
O1 C0 1.426(14) . ?
O1 C2 1.424(16) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.388(5) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.371(4) . ?
C00J H00J 0.9300 . ?
C00K C00O 1.383(6) . ?
C00K C35 1.492(6) . ?
O3 C6 1.444(15) . ?
O3 C28 1.410(9) . ?
C00M C00O 1.366(6) . ?
C00N C00S 1.478(5) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00S 1.389(7) . ?
C00P C00T 1.389(5) . ?
O2 C4 1.414(16) . ?
O2 C3 1.388(16) . ?
C00S C00W 1.397(7) . ?
C00T C00U 1.374(9) . ?
C00T C36 1.512(8) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.359(9) . ?
C21 H 0.9700 . ?
C21 HA 0.9700 . ?
C21 C20 1.531(10) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.418(6) . ?
C00X C01J 1.535(9) . ?
C00Y H00A 0.9700 . ?
C00Y H00B 0.9700 . ?
C00Y C015 1.490(6) . ?
C22 HB 0.9700 . ?
C22 HC 0.9700 . ?
C22 C23 1.495(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C14 HD 0.9700 . ?
C14 HE 0.9700 . ?
C14 C26 1.699(19) . ?
C14 C16 1.545(14) . ?
C015 H01A 0.9700 . ?
C015 H01B 0.9700 . ?
C015 C017 1.549(8) . ?
C017 H01C 0.9700 . ?
C017 H01D 0.9700 . ?
C017 C019 1.443(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.439(19) . ?
C29 C17 1.434(18) . ?
C019 H01E 0.9700 . ?
C019 H01F 0.9700 . ?
C019 C01P 1.559(9) . ?
C4 HF 0.9700 . ?
C4 HG 0.9700 . ?
C4 C6 1.449(19) . ?
C20 HH 0.9700 . ?
C20 HI 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.526(16) . ?
C31 C32 1.46(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C0 HJ 0.9700 . ?
C0 HK 0.9700 . ?
C0 C1 1.495(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C13 1.478(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C01J H01G 0.9600 . ?
C01J H01H 0.9600 . ?
C01J H01I 0.9600 . ?
C23 HL 0.9700 . ?
C23 HM 0.9700 . ?
C23 C24 1.479(11) . ?
C26 HN 0.9700 . ?
C26 HO 0.9700 . ?
C26 C25 1.493(10) . ?
C1 HP 0.9700 . ?
C1 HQ 0.9700 . ?
C2 HR 0.9700 . ?
C2 HS 0.9700 . ?
C2 C3 1.498(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C34 1.60(3) . ?
C01P H01J 0.9700 . ?
C01P H01K 0.9700 . ?
C01P C01S 1.488(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 C01Z 1.490(6) . ?
C34 C1M 1.63(3) . ?
C01S H01L 0.9700 . ?
C01S H01M 0.9700 . ?
C01S C01Z 1.555(10) . ?
C25 HT 0.9700 . ?
C25 HU 0.9700 . ?
C25 C24 1.558(13) . ?
C3 HV 0.9700 . ?
C3 HW 0.9700 . ?
C6 HX 0.9700 . ?
C6 HY 0.9700 . ?
C24 HZ 0.9700 . ?
C24 H1 0.9700 . ?
C01Z H01N 0.9700 . ?
C01Z H01O 0.9700 . ?
C5 H2 0.9700 . ?
C5 H3 0.9700 . ?
C5 C7 1.46(2) . ?
C5 O5 1.393(16) . ?
C7 H4 0.9700 . ?
C7 H5 0.9700 . ?
C7 O4 1.57(2) . ?
O4 C15 1.49(3) . ?
O5 C8 1.419(16) . ?
C8 H6 0.9700 . ?
C8 H7 0.9700 . ?
C8 C9 1.51(2) . ?
C9 H8 0.9700 . ?
C9 H9 0.9700 . ?
C9 O6 1.432(17) . ?
O6 C10 1.378(17) . ?
C10 H10 0.9700 . ?
C10 H11 0.9700 . ?
C10 C11 1.502(16) . ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
C11 O7 1.420(13) . ?
O7 C18 1.448(13) . ?
C15 H14 0.9700 . ?
C15 H15 0.9700 . ?
C15 H16 0.9700 . ?
C15 H17 0.9700 . ?
C15 C16 1.481(8) . ?
C16 H18 0.9700 . ?
C16 H19 0.9700 . ?
C16 H20 0.9700 . ?
C16 H21 0.9700 . ?
C16 C12 1.536(9) . ?
O10 C1A 1.430(7) . ?
O10 C19 1.471(14) . ?
C1A H22 0.9700 . ?
C1A H23 0.9700 . ?
C1A C1B 1.430(10) . ?
C1B H24 0.9700 . ?
C1B H25 0.9700 . ?
C1B O11 1.434(8) . ?
O11 C1C 1.48(4) . ?
C1C H26 0.9700 . ?
C1C H27 0.9700 . ?
C1C C1D 1.527(10) . ?
C1D H28 0.9700 . ?
C1D H29 0.9700 . ?
C1D C1E 1.62(4) . ?
C1E H30 0.9700 . ?
C1E H31 0.9700 . ?
C1E C1F 1.42(4) . ?
C1F H32 0.9700 . ?
C1F H33 0.9700 . ?
C1F C1G 1.529(10) . ?
C1G H34 0.9700 . ?
C1G H35 0.9700 . ?
C1G C12 1.518(10) . ?
C19 H36 0.9700 . ?
C19 H37 0.9700 . ?
C19 C18 1.485(16) . ?
C18 H38 0.9700 . ?
C18 H39 0.9700 . ?
C27 H40 0.9700 . ?
C27 H41 0.9700 . ?
C27 C28 1.52(3) . ?
C28 H42 0.9700 . ?
C28 H43 0.9700 . ?
C12 H44 0.9700 . ?
C12 H45 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
C1H C1I 1.508(9) . ?
C1I H1IA 0.9700 . ?
C1I H1IB 0.9700 . ?
C1I C1J 1.524(19) . ?
C1J H1JA 0.9700 . ?
C1J H1JB 0.9700 . ?
C1J C1K 1.57(2) . ?
C1K H1KA 0.9700 . ?
C1K H1KB 0.9700 . ?
C1K C1L 1.529(9) . ?
C1L H1LA 0.9700 . ?
C1L H1LB 0.9700 . ?
C1L C1M 1.58(2) . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
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
O002 C00Y C015 C017 56.9(6) . . . . ?
N003 C00C C00E N005 -1.3(4) . . . . ?
N003 C00C C00E C00I 178.6(3) . . . . ?
N003 C00N C00S C00P 34.6(6) . . . . ?
N003 C00N C00S C00W -144.8(4) . . . . ?
O004 C00M C00O C00K 178.6(4) . . . . ?
N005 C00E C00I C00J -178.7(4) . . . . ?
N005 C00N C00S C00P -144.4(4) . . . . ?
N005 C00N C00S C00W 36.2(6) . . . . ?
O9 C21 C20 O8 -22(9) . . . . ?
O9 C22 C23 C24 -166(2) . . . . ?
O0 C15 C16 C14 47(4) . . . . ?
O8 C27 C28 O3 53(3) . . . . ?
O33 C1H C1I C1J 61.5(15) . . . . ?
C00A C00B C00F C00K -174.8(3) . . . . ?
C00A C00B C00H C00M 172.4(4) . . . . ?
C00A C00C C00E N005 177.6(3) . . . . ?
C00A C00C C00E C00I -2.5(6) . . . . ?
C00A C00D C00J C00I -0.2(6) . . . . ?
C00B C00A C00C N003 4.1(6) . . . . ?
C00B C00A C00C C00E -174.5(4) . . . . ?
C00B C00A C00D C00J 176.0(3) . . . . ?
C00B C00F C00K C00O 1.2(6) . . . . ?
C00B C00F C00K C35 -180.0(4) . . . . ?
C00B C00H C00M O004 -176.8(4) . . . . ?
C00B C00H C00M C00O 3.5(6) . . . . ?
C00C N003 C00N N005 -3.1(4) . . . . ?
C00C N003 C00N C00S 177.7(4) . . . . ?
C00C C00A C00B C00F -139.7(4) . . . . ?
C00C C00A C00B C00H 44.8(5) . . . . ?
C00C C00A C00D C00J -0.6(5) . . . . ?
C00C C00E C00I C00J 1.5(6) . . . . ?
C00D C00A C00B C00F 44.0(5) . . . . ?
C00D C00A C00B C00H -131.4(4) . . . . ?
C00D C00A C00C N003 -179.4(4) . . . . ?
C00D C00A C00C C00E 1.9(5) . . . . ?
C00E N005 C00N N003 2.3(5) . . . . ?
C00E N005 C00N C00S -178.5(4) . . . . ?
C00E C00I C00J C00D -0.2(6) . . . . ?
C00F C00B C00H C00M -3.0(6) . . . . ?
C00F C00K C00O C00M -0.7(6) . . . . ?
C00F C00K C35 O002 30.6(5) . . . . ?
O1 C0 C1 O0 64(4) . . . . ?
O1 C2 C3 O2 -68.7(11) . . . . ?
C00H C00B C00F C00K 0.7(5) . . . . ?
C00H C00M C00O C00K -1.7(7) . . . . ?
C00N N003 C00C C00A -176.1(4) . . . . ?
C00N N003 C00C C00E 2.7(4) . . . . ?
C00N N005 C00E C00C -0.6(4) . . . . ?
C00N N005 C00E C00I 179.6(4) . . . . ?
C00N C00S C00W C00X 179.1(4) . . . . ?
C00O C00K C35 O002 -150.5(4) . . . . ?
C00P C00S C00W C00X -0.3(6) . . . . ?
C00P C00T C00U C00X 1.1(8) . . . . ?
C00P C00T C36 O33 13.1(6) . . . . ?
O2 C4 C6 O3 -67.9(13) . . . . ?
C00S C00P C00T C00U -1.8(6) . . . . ?
C00S C00P C00T C36 176.9(4) . . . . ?
C00S C00W C00X C00U -0.4(7) . . . . ?
C00S C00W C00X C01J 178.1(4) . . . . ?
C00T C00P C00S C00N -178.0(4) . . . . ?
C00T C00P C00S C00W 1.3(6) . . . . ?
C00T C00U C00X C00W 0.0(8) . . . . ?
C00T C00U C00X C01J -178.4(5) . . . . ?
C00U C00T C36 O33 -168.2(4) . . . . ?
C21 O9 C22 C23 -159(4) . . . . ?
C00Y O002 C35 C00K 177.4(4) . . . . ?
C00Y C015 C017 C019 174.6(5) . . . . ?
C22 O9 C21 C20 -145(4) . . . . ?
C22 C23 C24 C25 -175.1(7) . . . . ?
C36 O33 C13 C17 180.0(9) . . . . ?
C36 O33 C1H C1I 177.2(8) . . . . ?
C36 C00T C00U C00X -177.6(5) . . . . ?
C14 C26 C25 C24 -54.4(13) . . . . ?
C015 C017 C019 C01P 170.5(5) . . . . ?
C017 C019 C01P C01S 64.2(9) . . . . ?
C29 C17 C13 O33 71.3(19) . . . . ?
C019 C01P C01S C01Z 172.6(6) . . . . ?
C4 O2 C3 C2 -164.2(9) . . . . ?
C20 O8 C27 C28 -173(4) . . . . ?
C31 C32 C34 C01Z -174.6(13) . . . . ?
C30 C29 C17 C13 179.2(17) . . . . ?
C30 C31 C32 C34 72(2) . . . . ?
C0 O1 C2 C3 -166.8(9) . . . . ?
C17 C29 C30 C31 -179.6(18) . . . . ?
C13 O33 C36 C00T 176.7(7) . . . . ?
C26 C14 C16 C15 172.2(8) . . . . ?
C26 C25 C24 C23 -60.1(12) . . . . ?
C1 O0 C15 C16 -180(3) . . . . ?
C2 O1 C0 C1 176.1(8) . . . . ?
C32 C31 C30 C29 -173(2) . . . . ?
C32 C34 C01Z C01S -175.9(11) . . . . ?
C01P C01S C01Z C34 62.5(10) . . . . ?
C3 O2 C4 C6 -176.9(10) . . . . ?
C6 O3 C28 C27 -174.5(14) . . . . ?
C01Z C34 C1M C1L -172.3(16) . . . . ?
C5 C7 O4 C15 178(5) . . . . ?
C5 O5 C8 C9 -166.5(11) . . . . ?
C7 C5 O5 C8 174.9(10) . . . . ?
C7 O4 C15 C16 178(5) . . . . ?
O4 C15 C16 C12 75(4) . . . . ?
O5 C5 C7 O4 61(4) . . . . ?
O5 C8 C9 O6 -68.4(13) . . . . ?
C8 C9 O6 C10 -170.1(10) . . . . ?
C9 O6 C10 C11 -176.2(9) . . . . ?
O6 C10 C11 O7 -68.5(14) . . . . ?
C10 C11 O7 C18 -164.9(11) . . . . ?
C11 O7 C18 C19 -169.9(10) . . . . ?
C15 O0 C1 C0 -179(4) . . . . ?
C15 C16 C12 C1G -137.0(18) . . . . ?
C16 C14 C26 C25 -175.2(8) . . . . ?
O10 C1A C1B O11 59.4(10) . . . . ?
O10 C19 C18 O7 63.1(12) . . . . ?
C1A O10 C19 C18 166.4(7) . . . . ?
C1A C1B O11 C1C -180(2) . . . . ?
C1B O11 C1C C1D -169.8(18) . . . . ?
O11 C1C C1D C1E -177(2) . . . . ?
C1C C1D C1E C1F 61(3) . . . . ?
C1D C1E C1F C1G 61(3) . . . . ?
C1E C1F C1G C12 159(3) . . . . ?
C1F C1G C12 C16 174(2) . . . . ?
C19 O10 C1A C1B 165.9(9) . . . . ?
C27 O8 C20 C21 -146(6) . . . . ?
C28 O3 C6 C4 -162.7(17) . . . . ?
C35 O002 C00Y C015 -172.4(4) . . . . ?
C35 C00K C00O C00M -179.6(4) . . . . ?
C1H O33 C36 C00T -165.6(8) . . . . ?
C1H C1I C1J C1K -178.2(15) . . . . ?
C1I C1J C1K C1L 178.0(16) . . . . ?
C1J C1K C1L C1M -180(2) . . . . ?
C1K C1L C1M C34 74(3) . . . . ?
C1M C34 C01Z C01S 176.5(13) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.368 0.750 405.6 157.9 ?
2 0.000 0.500 0.000 33.3 5.9 ?
3 0.000 0.500 0.500 33.3 5.9 ?
4 0.000 0.632 0.250 405.6 157.9 ?
5 0.500 0.132 0.250 405.6 157.9 ?
6 0.500 0.868 0.750 405.6 157.9 ?
7 0.500 0.000 0.000 33.3 5.9 ?
8 0.500 0.000 0.500 33.3 5.9 ?
