#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:26:59 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127557.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_7127557
loop_
_publ_author_name
'Pramanik, Susnata'
'Kauffmann, Brice'
'Hecht, Stefan'
'Ferrand, Yann'
'Huc, Ivan'
_publ_section_title
;
 Light-mediated chiroptical switching of an achiral foldamer host in
 presence of a carbohydrate guest.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              93
_journal_page_last               96
_journal_paper_doi               10.1039/d0cc06484j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C174 H168 N32 O26 S2, 2(C H4 O)'
_chemical_formula_sum            'C176 H176 N32 O28 S2'
_chemical_formula_weight         3251.60
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-18
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6936(2)
_cell_length_b                   38.3273(3)
_cell_length_c                   27.2035(3)
_cell_measurement_reflns_used    65067
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.1660
_cell_measurement_theta_min      2.0170
_cell_volume                     20359.2(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            148080
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.420
_diffrn_reflns_theta_min         2.003
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58214
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       block
_exptl_crystal_F_000             6848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2280
_refine_ls_number_reflns         40202
_refine_ls_number_restraints     450
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1350P)²+17.7309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35303
_reflns_number_total             40202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06484j2.cif
_cod_data_source_block           sp_05_a_sq
_cod_depositor_comments
'Adding full bibliography for 7127557--7127559.cif.'
_cod_database_code               7127557
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 S1_1-C1_1 = S1_1-C4_1
 1.71 with sigma of 0.02
 S1_2-C1_2 = S1_2-C4_2
 1.71 with sigma of 0.02
 C1_2-C2_2 = C3_2-C4_2
 1.36 with sigma of 0.02
 C1_1-C2_1 = C3_1-C4_1
 1.36 with sigma of 0.02
 C2_1-C3_1
 1.42 with sigma of 0.02
 C2_2-C3_2
 1.42 with sigma of 0.02
 S1_3-C1_3 = S1_3-C5_3
 1.71 with sigma of 0.02
 C2_3-C3_3
 1.42 with sigma of 0.02
 S1_5-C1_5 = S1_5-C4_5
 1.71 with sigma of 0.02
 C1_3-C2_3 = C3_3-C5_3
 1.36 with sigma of 0.02
 C1_5-C2_5 = C3_5-C4_5
 1.36 with sigma of 0.02
 C2_5-C3_5
 1.42 with sigma of 0.02
 C51-C5_3
 1.54 with sigma of 0.02
 C58-C1_5
 1.54 with sigma of 0.002
 C1_2-C3_2 = C2_2-C4_2
 2.31 with sigma of 0.04
 S1_2-C2_2 = S1_2-C3_2
 2.54 with sigma of 0.04
 C1_1-C3_1 = C2_1-C4_1
 2.31 with sigma of 0.04
 S1_1-C2_1 = S1_1-C3_1
 2.54 with sigma of 0.04
 C1_5-C3_5 = C2_5-C4_5
 2.31 with sigma of 0.04
 C1_3-C3_3 = C2_3-C5_3
 2.31 with sigma of 0.04
 S1_5-C2_5 = S1_5-C3_5
 2.54 with sigma of 0.04
 S1_3-C2_3 = S1_3-C3_3
 2.54 with sigma of 0.04
 S1_1-C1_1 \\sim S1_1-C4_1
 S1_2-C1_2 \\sim S1_2-C4_2
 S1_3-C1_3 \\sim S1_3-?
 S1_5-C1_5 \\sim S1_5-C4_5
 with sigma of 0.02
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-C4_2
 C1_3-C2_3 \\sim C2_3-C3_3 \\sim C3_3-?
 C1_5-C2_5 \\sim C2_5-C3_5 \\sim C3_5-C4_5
 with sigma of 0.03
 C1_1-C3_1 \\sim C2_1-C4_1
 C1_2-C3_2 \\sim C2_2-C4_2
 C1_3-C3_3 \\sim C2_3-?
 C1_5-C3_5 \\sim C2_5-C4_5
 with sigma of 0.04
 S1_1-C2_1 \\sim S1_1-C3_1
 S1_2-C2_2 \\sim S1_2-C3_2
 S1_3-C2_3 \\sim S1_3-C3_3
 S1_5-C2_5 \\sim S1_5-C3_5
 with sigma of 0.04
3. Restrained planarity
 S1_1, C1_1, C2_1, C3_1, C4_1
 S1_2, C1_2, C2_2, C3_2, C4_2
 S1_3, C1_3, C2_3, C3_3
 S1_5, C1_5, C2_5, C3_5, C4_5
 with sigma of 0.1
 C1_5, S1_5, C4_5, C3_5, C2_5
 with sigma of 0.1
 C51, C5_3, C1_3, S1_3, C2_3, C3_3
 with sigma of 0.1
 C58, C1_5, S1_5, C4_5, C3_5, C2_5
 with sigma of 0.1
 C2_3, C1_3, S1_3, C5_3, C51, C3_3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C51) = Uanis(C5_3) = Uanis(C58) = Uanis(C1_5)
5. Rigid body (RIGU) restrains
 S1_1, C1_1, C2_1, C3_1, C4_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1_2, C1_2, C2_2, C3_2, C4_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1_3, C1_3, C2_3, C3_3, C5_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1_5, C1_5, C2_5, C3_5, C4_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C05B, C04L, C05P, C06U, C069, C06B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C06L, C06C, C05R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C16, C073, C06S, O04S, C061
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C51, C5_3, C3_3, C2_3, C1_3, S1_3
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C5_3, C58, C1_5, S1_5, C4_5, C3_5, C2_5
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C071, O067
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C069, C06U, C05P, C06B, C04L, C05B
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O060, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, O060
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
6. Others
 Sof(O05M)=Sof(O1)=1-FVAR(1)
 Sof(O05Q)=Sof(O06E)=FVAR(1)
 Fixed Sof: H04Q(0.75) H04P(0.25) H05N(0.75) H05O(0.25) C05I(0.7) H05X(0.7)
 H05Y(0.7) H(0.7) C05U(0.7) H4AA(0.7) HC(0.7) HD(0.7) C51(0.3) H51A(0.3)
 H51B(0.3) H51C(0.3) C58(0.3) H58A(0.3) H58B(0.3) H58C(0.3) S1(0.7) C1(0.7)
 C2(0.7) H2(0.7) C3(0.7) C4(0.7) S1(0.7) C1(0.7) C2(0.7) C3(0.7) H3(0.7)
 C4(0.7) S1(0.3) C1(0.3) C2(0.3) H2(0.3) C3(0.3) C5(0.3) S1(0.3) C1(0.3)
 C2(0.3) C3(0.3) H3(0.3) C4(0.3)
7.a Ternary CH refined with riding coordinates:
 C03G(H03G), C043(H043), C04A(H04E), C04K(H04O), C04L(H04Q), C04L(H04P),
 C05B(H05N), C05B(H05O), C05H(H05W), C05J(H05Z), C05T(H3AA), C06C(H06S),
 C06D(H06T), C073(H073)
7.b Secondary CH2 refined with riding coordinates:
 C03N(H03B,H03D), C03V(H03F,H03J), C041(H04A,H04B), C045(H04C,H04D), C052(H05A,
 H05B), C057(H05F,H05G), C05D(H05S,H05T), C05P(H0AA,HA), C05R(H1AA,HB),
 C065(H06G,H06H), C069(H06L,H06M), C06B(H06Q,H06R), C06S(H06Z,HL), C06U(H0BA,HO)
7.c Aromatic/amide H refined with riding coordinates:
 N00L(H00L), N00P(H00P), N00Q(H00Q), N00U(H00U), N00X(H00X), N016(H016),
 N017(H017), N019(H019), N01B(H01B), N01D(H01D), N01G(H01G), N01J(H01J),
 C020(H020), C021(H021), C02A(H02A), C02F(H02F), C02H(H02H), C02K(H02K),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02S(H02S), C02T(H02T),
 C02Y(H02Y), C02Z(H02Z), C031(H031), C037(H037), C03A(H03A), C03C(H03C),
 C03E(H03E), C03H(H03H), C03I(H03I), C03L(H03L), C03W(H03W), C03X(H03X),
 C03Y(H03Y), C03Z(H03Z), C047(H047), C04B(H04F), C04C(H04G), C04D(H04H),
 C04E(H04I), C04H(H04M), C04I(H04N), C04R(H04U), C04T(H04V), C04U(H04W),
 C04V(H04X), C04Z(H04Z), C050(H050), C055(H055), C059(H059), C05E(H05U),
 C05G(H05V), C05L(H05), C05S(H2AA), C05V(H5AA), C05X(H7AA), C066(H066), C2(H2),
 C3(H3), C2(H2), C3(H3)
7.d Idealised Me refined as rotating group:
 C04G(H04J,H04K,H04L), C04M(H04R,H04S,H04T), C053(H05C,H05D,H05E), C058(H05H,
 H05I,H05J), C05A(H05K,H05L,H05M), C05C(H05P,H05Q,H05R), C05I(H05X,H05Y,H),
 C05U(H4AA,HC,HD), C05W(H6AA,HE,HF), C05Y(H8AA,HG,HH), C05Z(H9AA,HI,HJ),
 C063(H06A,H06B,H06C), C064(H06D,H06E,H06F), C068(H06I,H06J,H06K), C06A(H06N,
 H06O,H06P), C06L(H06U,H06V,H06W), C06P(H06X,H06Y,HK), C06T(H06,HM,HN),
 C071(H07A,H07B,H07C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C51(H51A,H51B,H51C), C58(H58A,
 H58B,H58C)
7.e Idealised tetrahedral OH refined as rotating group:
 O060(H060), O067(H067)
;
_olex2_submission_original_sample_id mol1
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O003 O 0.48625(10) 0.07577(5) 0.94300(6) 0.0411(4) Uani 1 1 d . U . . .
O004 O 0.72245(10) 0.41662(5) 0.28968(6) 0.0426(4) Uani 1 1 d . U . . .
O005 O 0.98782(10) 0.52578(5) 0.63982(7) 0.0430(4) Uani 1 1 d . U . . .
O006 O 0.73856(11) 0.29100(5) 0.35193(7) 0.0463(4) Uani 1 1 d . U . . .
O007 O 0.67215(10) 0.52414(5) 0.48678(7) 0.0420(4) Uani 1 1 d . U . . .
O008 O 0.81486(10) 0.56626(5) 0.56390(7) 0.0433(4) Uani 1 1 d . U . . .
O009 O 0.88559(10) 0.36760(5) 0.34601(7) 0.0455(4) Uani 1 1 d . U . . .
O00A O 0.53790(11) 0.19032(5) 0.86101(7) 0.0491(5) Uani 1 1 d . U . . .
O00B O 0.96764(11) 0.24146(5) 0.37469(7) 0.0486(5) Uani 1 1 d . U . . .
O00C O 0.93757(10) 0.67692(5) 0.45280(7) 0.0487(5) Uani 1 1 d . U . . .
O00D O 0.83579(11) 0.54582(5) 0.38049(8) 0.0511(5) Uani 1 1 d . U . . .
N00E N 0.67164(10) 0.41602(5) 0.45654(7) 0.0351(4) Uani 1 1 d . U . . .
O00F O 0.80747(13) 0.14679(6) 0.50531(8) 0.0567(5) Uani 1 1 d . U . . .
O00G O 0.69406(12) 0.16386(5) 0.66072(8) 0.0546(5) Uani 1 1 d . U . . .
N00H N 0.69113(10) 0.36391(5) 0.41887(7) 0.0355(4) Uani 1 1 d . U . . .
O00I O 0.91039(12) 0.18980(5) 0.60947(8) 0.0549(5) Uani 1 1 d . U . . .
O00K O 1.02459(13) 0.66029(6) 0.73238(9) 0.0606(6) Uani 1 1 d . U . . .
N00L N 0.96803(11) 0.58489(5) 0.63176(8) 0.0366(4) Uani 1 1 d . U . . .
H00L H 0.960519 0.602926 0.649071 0.044 Uiso 1 1 calc R . . . .
O00M O 0.73627(12) 0.70469(7) 0.85024(8) 0.0609(6) Uani 1 1 d . U . . .
O00N O 0.96031(12) 0.68993(6) 0.77536(9) 0.0615(6) Uani 1 1 d . U . . .
N00O N 0.92233(11) 0.64688(6) 0.59814(8) 0.0367(4) Uani 1 1 d . U . . .
N00P N 0.65981(12) 0.46534(5) 0.50059(8) 0.0388(4) Uani 1 1 d . U . . .
H00P H 0.649882 0.451042 0.522961 0.047 Uiso 1 1 calc R . . . .
N00Q N 0.86624(11) 0.38404(5) 0.42459(8) 0.0389(5) Uani 1 1 d . U . . .
H00Q H 0.859570 0.375168 0.452603 0.047 Uiso 1 1 calc R . . . .
N00R N 0.54129(11) 0.10639(6) 0.80672(8) 0.0395(5) Uani 1 1 d . U . . .
N00S N 0.85014(10) 0.43554(5) 0.46291(8) 0.0373(4) Uani 1 1 d . U . . .
O00T O 0.87180(13) 0.73496(5) 0.60481(9) 0.0599(6) Uani 1 1 d . U . . .
N00U N 0.70737(12) 0.29579(6) 0.43026(8) 0.0397(5) Uani 1 1 d . U . . .
H00U H 0.688786 0.310234 0.448699 0.048 Uiso 1 1 calc R . . . .
N00V N 0.98085(11) 0.59273(6) 0.72769(8) 0.0390(4) Uani 1 1 d . U . . .
N00W N 0.83923(11) 0.48511(6) 0.50803(8) 0.0380(4) Uani 1 1 d . U . . .
N00X N 0.57128(11) 0.17256(6) 0.78778(8) 0.0400(5) Uani 1 1 d . U . . .
H00X H 0.575131 0.154149 0.770282 0.048 Uiso 1 1 calc R . . . .
N00Y N 0.70071(12) 0.25845(6) 0.49433(8) 0.0402(5) Uani 1 1 d . U . . .
N00Z N 0.88635(11) 0.31928(6) 0.45658(8) 0.0399(5) Uani 1 1 d . U . . .
N010 N 0.69443(12) 0.22491(6) 0.56346(8) 0.0416(5) Uani 1 1 d . U . . .
N011 N 0.61556(11) 0.19812(6) 0.72425(8) 0.0407(5) Uani 1 1 d . U . . .
N012 N 0.65564(11) 0.47660(5) 0.59619(8) 0.0387(4) Uani 1 1 d . U . . .
N013 N 0.88651(12) 0.28135(6) 0.52218(9) 0.0428(5) Uani 1 1 d . U . . .
N014 N 0.82336(11) 0.54708(6) 0.66452(8) 0.0407(5) Uani 1 1 d . U . . .
N015 N 0.83781(12) 0.25592(6) 0.67695(9) 0.0449(5) Uani 1 1 d . U . . .
N016 N 0.66044(12) 0.22124(6) 0.65555(9) 0.0452(5) Uani 1 1 d . U . . .
H016 H 0.659562 0.239075 0.636298 0.054 Uiso 1 1 calc R . . . .
N017 N 0.83066(12) 0.51059(6) 0.59612(9) 0.0432(5) Uani 1 1 d . U . . .
H017 H 0.837145 0.489574 0.586689 0.052 Uiso 1 1 calc R . . . .
N018 N 0.81846(11) 0.65440(6) 0.73599(8) 0.0430(5) Uani 1 1 d . U . . .
N019 N 0.85775(12) 0.69083(6) 0.65892(8) 0.0420(5) Uani 1 1 d . U . . .
H019 H 0.864238 0.668845 0.663794 0.050 Uiso 1 1 calc R . . . .
N01A N 0.98848(13) 0.66282(6) 0.76529(9) 0.0479(5) Uani 1 1 d . U . . .
N01B N 0.81328(12) 0.58506(6) 0.72737(8) 0.0430(5) Uani 1 1 d . U . . .
H01B H 0.814707 0.600246 0.704252 0.052 Uiso 1 1 calc R . . . .
O01C O 0.41531(13) 0.26842(7) 0.75056(11) 0.0710(7) Uani 1 1 d . U . . .
N01D N 0.88165(13) 0.24653(6) 0.58934(9) 0.0481(6) Uani 1 1 d . U . . .
H01D H 0.865349 0.264990 0.601443 0.058 Uiso 1 1 calc R . . . .
O01E O 0.80439(16) 0.58005(7) 0.81001(8) 0.0709(7) Uani 1 1 d . U . . .
O01F O 0.50743(14) 0.21181(8) 0.60174(10) 0.0767(8) Uani 1 1 d . U . . .
N01G N 0.55664(14) 0.05848(7) 0.73517(9) 0.0507(6) Uani 1 1 d . U . . .
H01G H 0.549514 0.080233 0.728646 0.061 Uiso 1 1 calc R . . . .
N01H N 0.38084(13) 0.11019(8) 0.74498(9) 0.0542(6) Uani 1 1 d . U . . .
O01I O 0.98276(18) 0.50996(7) 0.82642(9) 0.0798(8) Uani 1 1 d . U . . .
N01J N 0.51682(15) 0.15463(9) 0.62708(9) 0.0617(7) Uani 1 1 d . U . . .
H01J H 0.506210 0.140843 0.649838 0.074 Uiso 1 1 calc R . . . .
C01K C 0.96632(12) 0.59053(7) 0.58114(9) 0.0363(5) Uani 1 1 d . U . . .
C01L C 0.70741(12) 0.34711(6) 0.37970(9) 0.0350(5) Uani 1 1 d . U . . .
N01M N 0.44005(13) 0.16772(8) 0.69793(9) 0.0538(6) Uani 1 1 d . U . . .
C01N C 0.69437(12) 0.41731(7) 0.37075(9) 0.0351(5) Uani 1 1 d . U . . .
N01O N 0.56984(17) 0.09002(8) 0.64555(9) 0.0621(7) Uani 1 1 d . U . . .
C01P C 0.66431(13) 0.49964(6) 0.51455(9) 0.0360(5) Uani 1 1 d . U . . .
C01Q C 0.94508(12) 0.62482(7) 0.56452(9) 0.0361(5) Uani 1 1 d . U . . .
C01R C 0.68497(12) 0.39913(6) 0.41487(9) 0.0345(5) Uani 1 1 d . U . . .
C01S C 0.84620(12) 0.49145(7) 0.41977(10) 0.0384(5) Uani 1 1 d . U . . .
C01T C 0.84522(12) 0.47088(6) 0.46278(10) 0.0361(5) Uani 1 1 d . U . . .
C01U C 0.90407(13) 0.67853(7) 0.58217(10) 0.0402(5) Uani 1 1 d . U . . .
C01V C 0.66900(12) 0.45029(6) 0.45544(9) 0.0352(5) Uani 1 1 d . U . . .
C01W C 0.97999(13) 0.55464(6) 0.65752(9) 0.0369(5) Uani 1 1 d . U . . .
C01X C 0.71893(13) 0.30848(7) 0.38507(9) 0.0381(5) Uani 1 1 d . U . . .
C01Y C 0.85853(12) 0.42009(7) 0.42037(9) 0.0365(5) Uani 1 1 d . U . . .
C01Z C 0.72133(14) 0.26300(7) 0.45058(9) 0.0391(5) Uani 1 1 d . U . . .
C020 C 0.68845(13) 0.45403(7) 0.37081(9) 0.0381(5) Uani 1 1 d . U . . .
H020 H 0.692981 0.466606 0.342186 0.046 Uiso 1 1 calc R . . . .
C021 C 0.86099(13) 0.43831(7) 0.37523(10) 0.0391(5) Uani 1 1 d . U . . .
H021 H 0.866431 0.426356 0.346254 0.047 Uiso 1 1 calc R . . . .
C022 C 0.65484(13) 0.48072(7) 0.64514(9) 0.0376(5) Uani 1 1 d . U . . .
C023 C 0.88317(13) 0.36087(7) 0.38955(10) 0.0382(5) Uani 1 1 d . U . . .
C024 C 0.50461(13) 0.08735(7) 0.89963(9) 0.0377(5) Uani 1 1 d . U . . .
C025 C 0.71157(13) 0.39789(7) 0.32979(9) 0.0370(5) Uani 1 1 d . U . . .
C026 C 0.85707(14) 0.22332(7) 0.66724(11) 0.0433(6) Uani 1 1 d . U . . .
C027 C 0.51369(13) 0.06094(7) 0.86429(9) 0.0387(5) Uani 1 1 d . U . . .
C028 C 0.71615(13) 0.22783(7) 0.51794(10) 0.0392(5) Uani 1 1 d . U . . .
C029 C 0.54718(13) 0.16730(7) 0.83147(10) 0.0400(5) Uani 1 1 d . U . . .
C02A C 0.98506(13) 0.56612(7) 0.54783(10) 0.0396(5) Uani 1 1 d . U . . .
H02A H 0.996108 0.543455 0.558131 0.048 Uiso 1 1 calc R . . . .
C02B C 0.89843(13) 0.32478(7) 0.41044(10) 0.0388(5) Uani 1 1 d . U . . .
C02C C 0.82524(13) 0.53508(7) 0.55961(10) 0.0407(5) Uani 1 1 d . U . . .
C02D C 0.66043(12) 0.50521(6) 0.56896(9) 0.0352(5) Uani 1 1 d . U . . .
C02E C 0.93122(14) 0.66862(7) 0.50022(10) 0.0420(6) Uani 1 1 d . U . . .
C02F C 0.66404(13) 0.53875(6) 0.58797(9) 0.0371(5) Uani 1 1 d . U . . .
H02F H 0.667663 0.557988 0.567638 0.044 Uiso 1 1 calc R . . . .
C02G C 0.83260(13) 0.51944(7) 0.50955(10) 0.0398(5) Uani 1 1 d . U . . .
C02H C 0.65683(13) 0.51360(7) 0.66747(9) 0.0378(5) Uani 1 1 d . U . . .
H02H H 0.654659 0.515758 0.701283 0.045 Uiso 1 1 calc R . . . .
C02I C 0.53387(13) 0.12937(7) 0.84185(10) 0.0392(5) Uani 1 1 d . U . . .
C02J C 0.98309(13) 0.56010(7) 0.71248(9) 0.0378(5) Uani 1 1 d . U . . .
C02K C 0.90898(14) 0.69101(7) 0.53433(10) 0.0428(6) Uani 1 1 d . U . . .
H02K H 0.897438 0.713952 0.525797 0.051 Uiso 1 1 calc R . . . .
C02L C 0.53169(13) 0.07213(7) 0.81780(9) 0.0377(5) Uani 1 1 d . U . . .
C02M C 0.71069(14) 0.19558(7) 0.58825(10) 0.0432(6) Uani 1 1 d . U . . .
C02N C 0.71749(13) 0.36224(7) 0.33405(9) 0.0381(5) Uani 1 1 d . U . . .
H02N H 0.727784 0.348606 0.307721 0.046 Uiso 1 1 calc R . . . .
C02O C 0.98720(14) 0.57600(8) 0.49831(10) 0.0429(6) Uani 1 1 d . U . . .
H02O H 0.999609 0.559440 0.476124 0.051 Uiso 1 1 calc R . . . .
C02P C 0.94369(15) 0.22789(7) 0.47059(11) 0.0468(6) Uani 1 1 d . U . . .
H02P H 0.962864 0.210134 0.453590 0.056 Uiso 1 1 calc R . . . .
C02Q C 0.85521(13) 0.47368(7) 0.37532(10) 0.0387(5) Uani 1 1 d . U . . .
H02Q H 0.857157 0.486205 0.346260 0.046 Uiso 1 1 calc R . . . .
C02R C 0.83708(14) 0.52786(7) 0.42331(10) 0.0419(6) Uani 1 1 d . U . . .
C02S C 0.51508(13) 0.12147(7) 0.88851(10) 0.0396(5) Uani 1 1 d . U . . .
H02S H 0.509875 0.139033 0.911319 0.048 Uiso 1 1 calc R . . . .
C02T C 0.66204(13) 0.54265(7) 0.63876(10) 0.0388(5) Uani 1 1 d . U . . .
H02T H 0.664214 0.564743 0.653010 0.047 Uiso 1 1 calc R . . . .
C02U C 0.59080(13) 0.20375(7) 0.76712(10) 0.0409(5) Uani 1 1 d . U . . .
C02V C 0.94128(13) 0.26822(7) 0.39838(11) 0.0423(6) Uani 1 1 d . U . . .
C02W C 0.89977(15) 0.25006(7) 0.54182(11) 0.0459(6) Uani 1 1 d . U . . .
C02X C 0.82904(14) 0.70949(7) 0.69604(10) 0.0439(6) Uani 1 1 d . U . . .
C02Y C 0.75813(14) 0.23761(7) 0.42652(10) 0.0416(6) Uani 1 1 d . U . . .
H02Y H 0.770848 0.241737 0.395290 0.050 Uiso 1 1 calc R . . . .
C02Z C 0.50683(13) 0.02515(7) 0.87419(10) 0.0417(6) Uani 1 1 d . U . . .
H02Z H 0.495482 0.017845 0.904688 0.050 Uiso 1 1 calc R . . . .
C030 C 0.54073(15) 0.04638(8) 0.78127(10) 0.0447(6) Uani 1 1 d . U . . .
C031 C 0.67615(13) 0.47101(7) 0.41256(9) 0.0379(5) Uani 1 1 d . U . . .
H031 H 0.672510 0.495192 0.413295 0.046 Uiso 1 1 calc R . . . .
C032 C 0.81783(14) 0.55014(7) 0.71309(10) 0.0432(6) Uani 1 1 d . U . . .
C033 C 0.92995(14) 0.26053(7) 0.44779(10) 0.0418(6) Uani 1 1 d . U . . .
C034 C 0.90123(13) 0.28686(7) 0.47553(10) 0.0403(5) Uani 1 1 d . U . . .
C035 C 0.94938(13) 0.63390(7) 0.51457(9) 0.0396(5) Uani 1 1 d . U . . .
C036 C 0.75347(15) 0.20125(7) 0.49751(10) 0.0421(6) Uani 1 1 d . U . . .
C037 C 0.92495(13) 0.30054(7) 0.37921(10) 0.0403(5) Uani 1 1 d . U . . .
H037 H 0.931136 0.306249 0.346865 0.048 Uiso 1 1 calc R . . . .
C038 C 0.81123(15) 0.26139(7) 0.71929(11) 0.0446(6) Uani 1 1 d . U . . .
C039 C 0.80963(14) 0.68964(8) 0.73625(10) 0.0439(6) Uani 1 1 d . U . . .
C03A C 0.97179(14) 0.60890(8) 0.48161(10) 0.0431(6) Uani 1 1 d . U . . .
H03A H 0.975877 0.614947 0.449019 0.052 Uiso 1 1 calc R . . . .
C03B C 0.82719(14) 0.51476(7) 0.64689(10) 0.0428(6) Uani 1 1 d . U . . .
C03C C 0.58389(15) 0.23621(7) 0.78836(10) 0.0457(6) Uani 1 1 d . U . . .
H03C H 0.567690 0.238695 0.818798 0.055 Uiso 1 1 calc R . . . .
C03D C 0.68699(14) 0.19167(7) 0.63891(10) 0.0441(6) Uani 1 1 d . U . . .
C03E C 0.77399(15) 0.20722(7) 0.45072(10) 0.0441(6) Uani 1 1 d . U . . .
H03E H 0.798610 0.190206 0.436249 0.053 Uiso 1 1 calc R . . . .
C03G C 0.45045(15) 0.08335(7) 1.02283(10) 0.0434(6) Uani 1 1 d . U . . .
H03G H 0.403840 0.076150 1.009753 0.052 Uiso 1 1 calc R . . . .
C03H C 0.83049(13) 0.54224(7) 0.46894(11) 0.0424(6) Uani 1 1 d . U . . .
H03H H 0.824849 0.566140 0.472685 0.051 Uiso 1 1 calc R . . . .
C03I C 0.51697(14) 0.00123(7) 0.83865(11) 0.0454(6) Uani 1 1 d . U . . .
H03I H 0.512809 -0.022397 0.845450 0.054 Uiso 1 1 calc R . . . .
C03L C 0.92900(15) 0.22224(7) 0.51744(11) 0.0473(6) Uani 1 1 d . U . . .
H03L H 0.937865 0.200802 0.532971 0.057 Uiso 1 1 calc R . . . .
C03M C 0.88609(15) 0.21782(7) 0.61957(11) 0.0465(6) Uani 1 1 d . U . . .
C03N C 0.48084(15) 0.10123(7) 0.98134(10) 0.0436(6) Uani 1 1 d . U . . .
H03B H 0.451732 0.120398 0.968319 0.052 Uiso 1 1 calc R . . . .
H03D H 0.525732 0.110492 0.993477 0.052 Uiso 1 1 calc R . . . .
C03O C 0.98283(15) 0.59803(8) 0.77719(10) 0.0451(6) Uani 1 1 d . U . . .
C03P C 0.80085(14) 0.63657(8) 0.77394(10) 0.0450(6) Uani 1 1 d . U . . .
C03R C 0.63415(14) 0.22628(7) 0.70050(10) 0.0420(6) Uani 1 1 d . U . . .
C03S C 0.87601(15) 0.70415(7) 0.61654(11) 0.0446(6) Uani 1 1 d . U . . .
C03V C 0.97620(16) 0.24623(7) 0.32324(10) 0.0471(6) Uani 1 1 d . U . . .
H03F H 1.007119 0.265515 0.319753 0.057 Uiso 1 1 calc R . . . .
H03J H 0.932449 0.251349 0.303852 0.057 Uiso 1 1 calc R . . . .
C03W C 0.81945(16) 0.74511(8) 0.69470(12) 0.0517(7) Uani 1 1 d . U . . .
H03W H 0.832066 0.758135 0.668500 0.062 Uiso 1 1 calc R . . . .
C03X C 0.80246(15) 0.23425(8) 0.75240(11) 0.0470(6) Uani 1 1 d . U . . .
H03X H 0.782814 0.238549 0.781101 0.056 Uiso 1 1 calc R . . . .
C03Y C 0.82333(16) 0.20117(7) 0.74184(12) 0.0495(7) Uani 1 1 d . U . . .
H03Y H 0.818568 0.182905 0.763637 0.059 Uiso 1 1 calc R . . . .
C03Z C 0.74817(16) 0.16822(8) 0.57229(11) 0.0491(6) Uani 1 1 d . U . . .
H03Z H 0.758093 0.148573 0.591987 0.059 Uiso 1 1 calc R . . . .
C040 C 0.80696(15) 0.59797(8) 0.77257(10) 0.0480(6) Uani 1 1 d . U . . .
C041 C 0.74911(18) 0.39847(8) 0.24938(10) 0.0515(7) Uani 1 1 d . U . . .
H04A H 0.714041 0.383528 0.232129 0.062 Uiso 1 1 calc R . . . .
H04B H 0.787840 0.384060 0.262301 0.062 Uiso 1 1 calc R . . . .
C042 C 0.77042(16) 0.17085(7) 0.52641(11) 0.0473(6) Uani 1 1 d . U . . .
C043 C 1.00550(16) 0.21265(8) 0.30541(12) 0.0498(7) Uani 1 1 d . U . . .
H043 H 1.051119 0.209240 0.323923 0.060 Uiso 1 1 calc R . . . .
C044 C 0.76379(15) 0.68675(9) 0.81468(11) 0.0517(7) Uani 1 1 d . U . . .
C045 C 0.81934(17) 0.58241(8) 0.38049(13) 0.0538(7) Uani 1 1 d . U . . .
H04C H 0.831941 0.592951 0.350539 0.065 Uiso 1 1 calc R . . . .
H04D H 0.846488 0.593444 0.408539 0.065 Uiso 1 1 calc R . . . .
C047 C 0.53348(16) 0.01142(8) 0.79221(11) 0.0484(6) Uani 1 1 d . U . . .
H047 H 0.539606 -0.005418 0.768562 0.058 Uiso 1 1 calc R . . . .
C048 C 0.98148(16) 0.63232(8) 0.79690(11) 0.0488(6) Uani 1 1 d . U . . .
C049 C 0.78123(15) 0.70726(8) 0.77496(11) 0.0493(7) Uani 1 1 d . U . . .
C04A C 0.92936(17) 0.71615(9) 0.38355(11) 0.0545(7) Uani 1 1 d . U . . .
H04E H 0.975570 0.708860 0.378283 0.065 Uiso 1 1 calc R . . . .
C04B C 0.85159(15) 0.19520(7) 0.69835(12) 0.0486(6) Uani 1 1 d . U . . .
H04F H 0.866307 0.173082 0.690460 0.058 Uiso 1 1 calc R . . . .
C04C C 0.60238(17) 0.26475(8) 0.76186(11) 0.0509(7) Uani 1 1 d . U . . .
H04G H 0.597985 0.287142 0.774227 0.061 Uiso 1 1 calc R . . . .
C04D C 0.98688(16) 0.53042(8) 0.74307(11) 0.0489(6) Uani 1 1 d . U . . .
H04H H 0.991027 0.508171 0.730150 0.059 Uiso 1 1 calc R . . . .
C04E C 0.62738(16) 0.26010(7) 0.71702(11) 0.0496(7) Uani 1 1 d . U . . .
H04I H 0.639233 0.279087 0.698621 0.060 Uiso 1 1 calc R . . . .
C04F C 0.38134(15) 0.14576(9) 0.76400(11) 0.0515(7) Uani 1 1 d . U . . .
C04G C 0.8778(2) 0.69281(10) 0.35263(12) 0.0628(8) Uani 1 1 d . U . . .
H04J H 0.885954 0.668929 0.362317 0.094 Uiso 1 1 calc GR . . . .
H04K H 0.882762 0.695428 0.318177 0.094 Uiso 1 1 calc GR . . . .
H04L H 0.832274 0.699341 0.357893 0.094 Uiso 1 1 calc GR . . . .
C04H C 0.82688(15) 0.48450(8) 0.67564(12) 0.0504(7) Uani 1 1 d . U . . .
H04M H 0.830522 0.462406 0.662094 0.061 Uiso 1 1 calc R . . . .
C04I C 0.77427(15) 0.65143(9) 0.81500(11) 0.0502(7) Uani 1 1 d . U . . .
H04N H 0.764248 0.637700 0.841310 0.060 Uiso 1 1 calc R . . . .
C04J C 0.49730(17) 0.18788(11) 0.63050(11) 0.0613(9) Uani 1 1 d . U . . .
C04K C 0.77111(18) 0.42554(8) 0.21419(10) 0.0530(7) Uani 1 1 d . U . . .
H04O H 0.731509 0.440511 0.203795 0.064 Uiso 1 1 calc R . . . .
C04L C 0.67726(19) 0.39476(8) 0.78841(11) 0.0558(7) Uani 1 1 d . U . . .
H04Q H 0.637401 0.379254 0.783208 0.067 Uiso 0.75 1 calc R . P A 4
H04P H 0.716066 0.410911 0.790087 0.067 Uiso 0.25 1 calc R . P B 3
C04M C 0.44488(19) 0.10969(8) 1.06406(12) 0.0558(7) Uani 1 1 d . U . . .
H04R H 0.489513 0.118729 1.075789 0.084 Uiso 1 1 calc GR . . . .
H04S H 0.426238 0.098458 1.090870 0.084 Uiso 1 1 calc GR . . . .
H04T H 0.415370 0.128484 1.051501 0.084 Uiso 1 1 calc GR . . . .
C04N C 0.46086(16) 0.19573(10) 0.67496(12) 0.0569(8) Uani 1 1 d . U . . .
C04O C 0.40820(15) 0.17405(9) 0.73865(11) 0.0527(7) Uani 1 1 d . U . . .
C04P C 0.40107(16) 0.20783(10) 0.75827(12) 0.0557(8) Uani 1 1 d . U . . .
C04Q C 0.98222(19) 0.56983(9) 0.81144(11) 0.0572(8) Uani 1 1 d . U . . .
C04R C 0.35152(15) 0.15118(9) 0.80676(11) 0.0533(7) Uani 1 1 d . U . . .
H04U H 0.333897 0.132347 0.822556 0.064 Uiso 1 1 calc R . . . .
O04S O 0.6733(3) 0.03915(10) 0.54218(14) 0.1432(16) Uani 1 1 d . U . . .
C04T C 0.45243(17) 0.23024(11) 0.68829(13) 0.0634(9) Uani 1 1 d . U . . .
H04V H 0.465656 0.248406 0.668953 0.076 Uiso 1 1 calc R . . . .
C04U C 0.82090(17) 0.48920(8) 0.72502(12) 0.0555(7) Uani 1 1 d . U . . .
H04W H 0.820027 0.469778 0.745415 0.067 Uiso 1 1 calc R . . . .
C04V C 0.81619(16) 0.52197(8) 0.74496(11) 0.0514(7) Uani 1 1 d . U . . .
H04X H 0.812077 0.525108 0.778347 0.062 Uiso 1 1 calc R . . . .
O04W O 0.5968(3) 0.00836(8) 0.70543(15) 0.1318(18) Uani 1 1 d . U . . .
C04X C 0.5795(2) 0.10545(11) 0.60133(12) 0.0681(10) Uani 1 1 d . U . . .
C04Y C 0.42411(17) 0.23681(10) 0.73070(13) 0.0601(8) Uani 1 1 d . U . . .
C04Z C 0.34773(16) 0.18469(10) 0.82632(12) 0.0588(8) Uani 1 1 d . U . . .
H04Z H 0.329239 0.188092 0.855715 0.071 Uiso 1 1 calc R . . . .
C050 C 0.79019(18) 0.76185(8) 0.73357(13) 0.0587(8) Uani 1 1 d . U . . .
H050 H 0.784133 0.785918 0.732429 0.070 Uiso 1 1 calc R . . . .
C051 C 0.98425(18) 0.53550(9) 0.79251(11) 0.0562(8) Uani 1 1 d . U . . .
C052 C 0.92269(16) 0.71242(8) 0.43815(11) 0.0511(7) Uani 1 1 d . U . . .
H05A H 0.954428 0.728063 0.457468 0.061 Uiso 1 1 calc R . . . .
H05B H 0.876590 0.718446 0.444015 0.061 Uiso 1 1 calc R . . . .
C053 C 1.01350(18) 0.21674(9) 0.25110(13) 0.0585(8) Uani 1 1 d . U . . .
H05C H 0.969179 0.219351 0.232108 0.088 Uiso 1 1 calc GR . . . .
H05D H 1.035655 0.196445 0.239962 0.088 Uiso 1 1 calc GR . . . .
H05E H 1.040736 0.237015 0.246801 0.088 Uiso 1 1 calc GR . . . .
C054 C 0.55240(19) 0.13938(11) 0.59111(11) 0.0634(9) Uani 1 1 d . U . . .
C055 C 0.77084(17) 0.74376(9) 0.77224(12) 0.0563(7) Uani 1 1 d . U . . .
H055 H 0.750876 0.755265 0.796829 0.068 Uiso 1 1 calc R . . . .
C057 C 0.71323(18) 0.68499(11) 0.89029(12) 0.0624(9) Uani 1 1 d . U . . .
H05F H 0.751513 0.672805 0.908790 0.075 Uiso 1 1 calc R . . . .
H05G H 0.679389 0.667860 0.877155 0.075 Uiso 1 1 calc R . . . .
C058 C 0.9618(2) 0.18127(9) 0.31468(14) 0.0633(9) Uani 1 1 d . U . . .
H05H H 0.960917 0.178584 0.349674 0.095 Uiso 1 1 calc GR . . . .
H05I H 0.980848 0.160683 0.301748 0.095 Uiso 1 1 calc GR . . . .
H05J H 0.916015 0.184724 0.298468 0.095 Uiso 1 1 calc GR . . . .
C059 C 0.37143(17) 0.21255(10) 0.80190(13) 0.0605(8) Uani 1 1 d . U . . .
H059 H 0.367774 0.234933 0.814502 0.073 Uiso 1 1 calc R . . . .
C05A C 0.9205(2) 0.75472(10) 0.36947(13) 0.0647(9) Uani 1 1 d . U . . .
H05K H 0.925571 0.757654 0.335100 0.097 Uiso 1 1 calc GR . . . .
H05L H 0.954532 0.768310 0.389432 0.097 Uiso 1 1 calc GR . . . .
H05M H 0.875687 0.762384 0.375067 0.097 Uiso 1 1 calc GR . . . .
C05B C 0.7195(2) 0.36730(10) 0.80162(12) 0.0661(9) Uani 1 1 d . U . . .
H05N H 0.681752 0.350528 0.795509 0.079 Uiso 0.75 1 calc R . P C 1
H05O H 0.761663 0.380838 0.801508 0.079 Uiso 0.25 1 calc R . P D 2
C05C C 0.4891(2) 0.05113(9) 1.04141(12) 0.0600(8) Uani 1 1 d . U . . .
H05P H 0.489792 0.034901 1.014597 0.090 Uiso 1 1 calc GR . . . .
H05Q H 0.466993 0.040577 1.067125 0.090 Uiso 1 1 calc GR . . . .
H05R H 0.535191 0.057330 1.054370 0.090 Uiso 1 1 calc GR . . . .
C05D C 0.8334(2) 0.11778(10) 0.53606(14) 0.0732(11) Uani 1 1 d . U . . .
H05S H 0.795795 0.104534 0.546465 0.088 Uiso 1 1 calc R . . . .
H05T H 0.862049 0.126149 0.565393 0.088 Uiso 1 1 calc R . . . .
C05E C 0.9764(2) 0.63844(10) 0.84539(12) 0.0665(9) Uani 1 1 d . U . . .
H05U H 0.974029 0.661188 0.856935 0.080 Uiso 1 1 calc R . . . .
C05F C 0.5935(2) 0.05780(10) 0.65340(13) 0.0700(10) Uani 1 1 d . U . . .
C05G C 0.9777(3) 0.57690(11) 0.86153(12) 0.0781(12) Uani 1 1 d . U . . .
H05V H 0.976764 0.558509 0.883737 0.094 Uiso 1 1 calc R . . . .
C05H C 0.68225(19) 0.71021(12) 0.92374(13) 0.0697(10) Uani 1 1 d . U . . .
H05W H 0.644545 0.722358 0.903688 0.084 Uiso 1 1 calc R . . . .
C05I C 0.8135(2) 0.39850(11) 0.72447(14) 0.0449(9) Uani 0.7 1 d . U P E 1
H05X H 0.859027 0.400388 0.715779 0.067 Uiso 0.7 1 calc GR . P E 1
H05Y H 0.810194 0.411727 0.754046 0.067 Uiso 0.7 1 calc GR . P E 1
H H 0.781331 0.407444 0.697896 0.067 Uiso 0.7 1 calc GR . P E 1
C05J C 0.7437(2) 0.58966(9) 0.38326(15) 0.0654(9) Uani 1 1 d . U . . .
H05Z H 0.732244 0.580993 0.415063 0.078 Uiso 1 1 calc R . . . .
C05K C 0.6152(3) 0.08781(13) 0.56596(13) 0.0884(15) Uani 1 1 d . U . . .
C05L C 0.5603(2) 0.15546(13) 0.54647(12) 0.0783(12) Uani 1 1 d . U . . .
H05 H 0.542747 0.177681 0.539381 0.094 Uiso 1 1 calc R . . . .
O05M O 0.3828(3) 0.08796(14) 0.77508(19) 0.0578(14) Uani 0.502(4) 1 d . U P F 2
C05O C 0.5821(3) 0.03902(10) 0.70011(15) 0.0767(12) Uani 1 1 d . U . . .
C05P C 0.6456(3) 0.41520(12) 0.82704(14) 0.0909(15) Uani 1 1 d . U . . .
H0AA H 0.661368 0.439143 0.826335 0.109 Uiso 1 1 calc R . . . .
HA H 0.596303 0.415422 0.817812 0.109 Uiso 1 1 calc R . . . .
O05Q O 0.3700(2) 0.10857(12) 0.69945(15) 0.0536(12) Uani 0.498(4) 1 d . U P F 2
C05R C 0.9862(3) 0.47434(9) 0.80999(14) 0.0811(13) Uani 1 1 d . U . . .
H1AA H 1.031455 0.469286 0.801297 0.097 Uiso 1 1 calc R . . . .
HB H 0.952829 0.470327 0.781078 0.097 Uiso 1 1 calc R . . . .
C05S C 0.9747(3) 0.61022(12) 0.87796(13) 0.0865(14) Uani 1 1 d . U . . .
H2AA H 0.971454 0.614383 0.911254 0.104 Uiso 1 1 calc R . . . .
C05T C 0.8748(3) 0.09509(12) 0.50542(16) 0.0879(15) Uani 1 1 d . U . . .
H3AA H 0.897869 0.077495 0.527791 0.105 Uiso 1 1 calc R . . . .
C05U C 0.6208(3) 0.35038(17) 0.6919(4) 0.0692(18) Uani 0.7 1 d . U P G 4
H4AA H 0.579107 0.347584 0.669752 0.104 Uiso 0.7 1 calc GR . P G 4
HC H 0.615281 0.340568 0.723643 0.104 Uiso 0.7 1 calc GR . P G 4
HD H 0.657414 0.338627 0.678629 0.104 Uiso 0.7 1 calc GR . P G 4
C05V C 0.5956(3) 0.13751(16) 0.51179(13) 0.1014(19) Uani 1 1 d . U . . .
H5AA H 0.601116 0.148361 0.481995 0.122 Uiso 1 1 calc R . . . .
C05W C 0.8275(2) 0.44837(11) 0.23821(13) 0.0766(12) Uani 1 1 d . U . . .
H6AA H 0.812143 0.460680 0.265437 0.115 Uiso 1 1 calc GR . . . .
HE H 0.840213 0.464827 0.214404 0.115 Uiso 1 1 calc GR . . . .
HF H 0.866451 0.434247 0.250188 0.115 Uiso 1 1 calc GR . . . .
C05X C 0.6212(3) 0.10531(16) 0.52074(15) 0.1020(19) Uani 1 1 d . U . . .
H7AA H 0.643323 0.094277 0.496833 0.122 Uiso 1 1 calc R . . . .
C05Y C 0.7906(3) 0.40790(12) 0.16840(16) 0.104(2) Uani 1 1 d . U . . .
H8AA H 0.830021 0.393434 0.177334 0.156 Uiso 1 1 calc GR . . . .
HG H 0.800931 0.425281 0.145074 0.156 Uiso 1 1 calc GR . . . .
HH H 0.753075 0.393781 0.153658 0.156 Uiso 1 1 calc GR . . . .
C05Z C 0.6522(2) 0.68995(15) 0.96403(14) 0.0885(14) Uani 1 1 d . U . . .
H9AA H 0.619386 0.673351 0.948961 0.133 Uiso 1 1 calc GR . . . .
HI H 0.630058 0.705849 0.984109 0.133 Uiso 1 1 calc GR . . . .
HJ H 0.688220 0.677895 0.984396 0.133 Uiso 1 1 calc GR . . . .
O060 O 0.6390(4) 0.29225(11) 0.5901(2) 0.191(3) Uani 1 1 d . U . . .
H060 H 0.651555 0.275197 0.575483 0.286 Uiso 1 1 calc GR . . . .
C061 C 0.6402(3) 0.05383(13) 0.57704(17) 0.1069(18) Uani 1 1 d . U . . .
C063 C 0.7340(2) 0.73766(15) 0.94522(17) 0.0958(16) Uani 1 1 d . U . . .
H06A H 0.770364 0.726548 0.966447 0.144 Uiso 1 1 calc GR . . . .
H06B H 0.711602 0.754332 0.964005 0.144 Uiso 1 1 calc GR . . . .
H06C H 0.752402 0.749372 0.918706 0.144 Uiso 1 1 calc GR . . . .
C064 C 0.6977(2) 0.57172(12) 0.34176(17) 0.0802(11) Uani 1 1 d . U . . .
H06D H 0.650784 0.577680 0.343897 0.120 Uiso 1 1 calc GR . . . .
H06E H 0.703366 0.546906 0.344782 0.120 Uiso 1 1 calc GR . . . .
H06F H 0.709708 0.579229 0.310360 0.120 Uiso 1 1 calc GR . . . .
C065 C 0.4331(2) 0.29900(11) 0.7232(2) 0.0856(13) Uani 1 1 d . U . . .
H06G H 0.403709 0.300620 0.691780 0.103 Uiso 1 1 calc R . . . .
H06H H 0.480257 0.297549 0.716695 0.103 Uiso 1 1 calc R . . . .
C066 C 0.6277(3) 0.03842(12) 0.62065(16) 0.0904(15) Uani 1 1 d . U . . .
H066 H 0.641551 0.015632 0.628154 0.108 Uiso 1 1 calc R . . . .
O067 O 0.8306(4) 0.42343(13) 0.57145(17) 0.173(3) Uani 1 1 d . U . . .
H067 H 0.843266 0.429564 0.545226 0.260 Uiso 1 1 calc GR . . . .
C068 C 0.9294(3) 0.11529(16) 0.48447(17) 0.1032(19) Uani 1 1 d . U . . .
H06I H 0.908619 0.132501 0.461668 0.155 Uiso 1 1 calc GR . . . .
H06J H 0.956491 0.099677 0.467415 0.155 Uiso 1 1 calc GR . . . .
H06K H 0.958229 0.126647 0.510886 0.155 Uiso 1 1 calc GR . . . .
C069 C 0.6917(3) 0.37229(14) 0.88981(15) 0.1026(18) Uani 1 1 d . U . . .
H06L H 0.656804 0.355400 0.895252 0.123 Uiso 1 1 calc R . . . .
H06M H 0.719727 0.375847 0.921477 0.123 Uiso 1 1 calc R . . . .
C06A C 0.7321(3) 0.62941(10) 0.3811(2) 0.0857(13) Uani 1 1 d . U . . .
H06N H 0.741721 0.638130 0.349620 0.129 Uiso 1 1 calc GR . . . .
H06O H 0.762046 0.640436 0.407187 0.129 Uiso 1 1 calc GR . . . .
H06P H 0.685396 0.634444 0.385057 0.129 Uiso 1 1 calc GR . . . .
C06B C 0.7361(3) 0.35588(12) 0.85592(14) 0.0914(15) Uani 1 1 d . U . . .
H06Q H 0.731472 0.330732 0.857705 0.110 Uiso 1 1 calc R . . . .
H06R H 0.783501 0.361639 0.867412 0.110 Uiso 1 1 calc R . . . .
C06C C 0.9710(4) 0.45107(12) 0.85288(17) 0.119(2) Uani 1 1 d . U . . .
H06S H 1.002071 0.456412 0.883091 0.143 Uiso 1 1 calc R . . . .
C06D C 0.4231(3) 0.33097(13) 0.7554(3) 0.109(2) Uani 1 1 d . U . . .
H06T H 0.451109 0.328755 0.787778 0.130 Uiso 1 1 calc R . . . .
O06E O 0.4292(3) 0.09777(15) 0.72037(19) 0.0686(14) Uani 0.498(4) 1 d . U P F 1
C06L C 0.9772(5) 0.41337(12) 0.83852(19) 0.142(3) Uani 1 1 d . U . . .
H06U H 0.947422 0.408860 0.808381 0.212 Uiso 1 1 calc GR . . . .
H06V H 0.964514 0.398714 0.864450 0.212 Uiso 1 1 calc GR . . . .
H06W H 1.023672 0.408510 0.833583 0.212 Uiso 1 1 calc GR . . . .
C06P C 0.3481(3) 0.33454(16) 0.7619(3) 0.143(3) Uani 1 1 d . U . . .
H06X H 0.320228 0.327922 0.731721 0.214 Uiso 1 1 calc GR . . . .
H06Y H 0.338508 0.358325 0.769687 0.214 Uiso 1 1 calc GR . . . .
HK H 0.337972 0.319645 0.788369 0.214 Uiso 1 1 calc GR . . . .
C06S C 0.6932(6) 0.00273(18) 0.5489(3) 0.175(2) Uani 1 1 d . U . . .
H06Z H 0.700030 -0.007091 0.517049 0.211 Uiso 1 1 calc R . . . .
HL H 0.656248 -0.010067 0.561054 0.211 Uiso 1 1 calc R . . . .
C06T C 0.4449(4) 0.36396(18) 0.7278(4) 0.186(5) Uani 1 1 d . U . . .
H06 H 0.491162 0.361237 0.720893 0.280 Uiso 1 1 calc GR . . . .
HM H 0.441846 0.384162 0.748264 0.280 Uiso 1 1 calc GR . . . .
HN H 0.415012 0.366801 0.697246 0.280 Uiso 1 1 calc GR . . . .
C06U C 0.6599(6) 0.4025(2) 0.8773(2) 0.232(6) Uani 1 1 d . U . . .
H0BA H 0.686467 0.420527 0.895950 0.279 Uiso 1 1 calc R . . . .
HO H 0.616277 0.401449 0.890120 0.279 Uiso 1 1 calc R . . . .
C071 C 0.7943(6) 0.3898(3) 0.5643(3) 0.195(5) Uani 1 1 d . U . . .
H07A H 0.826654 0.371547 0.560593 0.293 Uiso 1 1 calc GR . . . .
H07B H 0.761269 0.390930 0.535145 0.293 Uiso 1 1 calc GR . . . .
H07C H 0.771360 0.384973 0.592645 0.293 Uiso 1 1 calc GR . . . .
C073 C 0.7736(7) -0.0031(2) 0.5934(4) 0.188(2) Uani 1 1 d . U . . .
H073 H 0.763897 0.005656 0.625672 0.225 Uiso 1 1 calc R . . . .
O1 O 0.3415(4) 0.08778(15) 0.7569(2) 0.0762(17) Uani 0.502(4) 1 d . U P F 1
C5 C 0.8351(6) 0.0187(2) 0.5789(4) 0.209(3) Uani 1 1 d . U . . .
H5A H 0.876153 0.012416 0.600031 0.314 Uiso 1 1 calc GR . . . .
H5B H 0.826129 0.043135 0.582738 0.314 Uiso 1 1 calc GR . . . .
H5C H 0.840797 0.014033 0.545017 0.314 Uiso 1 1 calc GR . . . .
C13 C 0.8363(6) 0.0776(3) 0.4680(4) 0.222(6) Uani 1 1 d . U . . .
H13A H 0.803389 0.063203 0.481574 0.334 Uiso 1 1 calc GR . . . .
H13B H 0.865511 0.063229 0.450913 0.334 Uiso 1 1 calc GR . . . .
H13C H 0.812765 0.094061 0.445235 0.334 Uiso 1 1 calc GR . . . .
C14 C 0.8897(6) 0.4584(2) 0.8612(3) 0.184(4) Uani 1 1 d . U . . .
H14A H 0.883476 0.482819 0.867305 0.276 Uiso 1 1 calc GR . . . .
H14B H 0.878862 0.445166 0.889134 0.276 Uiso 1 1 calc GR . . . .
H14C H 0.859960 0.451514 0.832067 0.276 Uiso 1 1 calc GR . . . .
C16 C 0.8027(8) -0.0419(2) 0.6023(5) 0.243(4) Uani 1 1 d . U . . .
H16A H 0.771876 -0.055305 0.619243 0.364 Uiso 1 1 calc GR . . . .
H16B H 0.846856 -0.041014 0.621949 0.364 Uiso 1 1 calc GR . . . .
H16C H 0.807003 -0.052525 0.570876 0.364 Uiso 1 1 calc GR . . . .
C21 C 0.6611(10) 0.3248(2) 0.5664(4) 0.322(11) Uani 1 1 d . U . . .
H21A H 0.639016 0.326186 0.532858 0.483 Uiso 1 1 calc GR . . . .
H21B H 0.709832 0.324498 0.566565 0.483 Uiso 1 1 calc GR . . . .
H21C H 0.648519 0.344775 0.584630 0.483 Uiso 1 1 calc GR . . . .
C51 C 0.7024(9) 0.3880(4) 0.7043(6) 0.089(3) Uani 0.3 1 d D U P E 2
H51A H 0.733617 0.407098 0.711553 0.134 Uiso 0.3 1 calc GR . P E 2
H51B H 0.666306 0.389636 0.724746 0.134 Uiso 0.3 1 calc GR . P E 2
H51C H 0.683205 0.388902 0.670009 0.134 Uiso 0.3 1 calc GR . P E 2
C58 C 0.6362(12) 0.3478(4) 0.6975(10) 0.089(3) Uani 0.3 1 d D U P G 3
H58A H 0.594422 0.343211 0.676114 0.134 Uiso 0.3 1 calc GR . P G 3
H58B H 0.628259 0.345561 0.731451 0.134 Uiso 0.3 1 calc GR . P G 3
H58C H 0.670501 0.331273 0.690744 0.134 Uiso 0.3 1 calc GR . P G 3
S1_1 S 0.83118(5) 0.33090(2) 0.69857(3) 0.03803(19) Uani 0.7 1 d D U P E 1
C1_1 C 0.7960(3) 0.29771(14) 0.73121(18) 0.0403(12) Uani 0.7 1 d D U P E 1
C2_1 C 0.7597(4) 0.31069(17) 0.76659(19) 0.0362(12) Uani 0.7 1 d D U P E 1
H2_1 H 0.737119 0.296881 0.787439 0.043 Uiso 0.7 1 calc R . P E 1
C3_1 C 0.7604(2) 0.34857(12) 0.76787(14) 0.0372(10) Uani 0.7 1 d D U P E 1
C4_1 C 0.79847(19) 0.36306(9) 0.73288(13) 0.0388(8) Uani 0.7 1 d D U P E 1
S1_2 S 0.62637(5) 0.41028(2) 0.64332(3) 0.03864(19) Uani 0.7 1 d D U P G 4
C1_2 C 0.6365(2) 0.38634(11) 0.69754(16) 0.0448(9) Uani 0.7 1 d D U P G 4
C2_2 C 0.6642(4) 0.40696(13) 0.73903(16) 0.0349(11) Uani 0.7 1 d D U P G 4
C3_2 C 0.6628(3) 0.44297(13) 0.72361(17) 0.0341(14) Uani 0.7 1 d D U P G 4
H3_2 H 0.669839 0.461225 0.746212 0.041 Uiso 0.7 1 calc R . P G 4
C4_2 C 0.65043(16) 0.44851(8) 0.67377(11) 0.0247(6) Uani 0.7 1 d D U P G 4
S1_3 S 0.76670(17) 0.32531(7) 0.67397(11) 0.0640(7) Uani 0.3 1 d D U P E 2
C1_3 C 0.7877(10) 0.2977(5) 0.7244(6) 0.086(6) Uani 0.3 1 d D U P E 2
C2_3 C 0.7689(12) 0.3111(6) 0.7667(7) 0.071(5) Uani 0.3 1 d D U P E 2
H2_3 H 0.778153 0.299822 0.797063 0.086 Uiso 0.3 1 calc R . P E 2
C3_3 C 0.7342(9) 0.3433(5) 0.7614(5) 0.076(5) Uani 0.3 1 d D U P E 2
C5_3 C 0.7377(7) 0.3562(3) 0.7139(5) 0.089(3) Uani 0.3 1 d D U P E 2
S1_5 S 0.69526(17) 0.41012(7) 0.64312(10) 0.0595(7) Uani 0.3 1 d D U P G 3
C1_5 C 0.6609(6) 0.3850(4) 0.6882(5) 0.089(3) Uani 0.3 1 d D U P G 3
C2_5 C 0.6510(10) 0.4056(5) 0.7293(6) 0.064(3) Uani 0.3 1 d D U P G 3
C3_5 C 0.6630(14) 0.4413(5) 0.7214(7) 0.083(7) Uani 0.3 1 d D U P G 3
H3_5 H 0.655657 0.458688 0.743877 0.100 Uiso 0.3 1 calc R . P G 3
C4_5 C 0.6863(11) 0.4475(4) 0.6777(6) 0.135(8) Uani 0.3 1 d D U P G 3
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'
S S 0.3331 0.5567 '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
C024 O003 C03N 117.5(2) . . ?
C025 O004 C041 117.9(2) . . ?
C02V O00B C03V 117.8(2) . . ?
C02E O00C C052 116.6(2) . . ?
C02R O00D C045 118.4(2) . . ?
C01V N00E C01R 117.9(2) . . ?
C042 O00F C05D 116.7(2) . . ?
C01L N00H C01R 116.7(2) . . ?
C01K N00L H00L 115.7 . . ?
C01W N00L H00L 115.7 . . ?
C01W N00L C01K 128.6(2) . . ?
C044 O00M C057 117.8(3) . . ?
C01U N00O C01Q 116.6(2) . . ?
C01P N00P H00P 115.4 . . ?
C01P N00P C01V 129.3(2) . . ?
C01V N00P H00P 115.4 . . ?
C01Y N00Q H00Q 116.0 . . ?
C023 N00Q H00Q 116.0 . . ?
C023 N00Q C01Y 128.1(2) . . ?
C02I N00R C02L 116.7(2) . . ?
C01Y N00S C01T 117.3(2) . . ?
C01X N00U H00U 115.4 . . ?
C01X N00U C01Z 129.3(2) . . ?
C01Z N00U H00U 115.4 . . ?
C02J N00V C03O 117.1(2) . . ?
C02G N00W C01T 116.5(2) . . ?
C029 N00X H00X 115.5 . . ?
C029 N00X C02U 129.0(2) . . ?
C02U N00X H00X 115.5 . . ?
C01Z N00Y C028 117.8(2) . . ?
C02B N00Z C034 116.6(2) . . ?
C02M N010 C028 116.5(2) . . ?
C03R N011 C02U 116.5(2) . . ?
C02D N012 C022 117.7(2) . . ?
C02W N013 C034 117.6(2) . . ?
C03B N014 C032 116.7(2) . . ?
C026 N015 C038 117.8(2) . . ?
C03D N016 H016 116.2 . . ?
C03D N016 C03R 127.7(2) . . ?
C03R N016 H016 116.2 . . ?
C02C N017 H017 115.4 . . ?
C02C N017 C03B 129.2(2) . . ?
C03B N017 H017 115.4 . . ?
C03P N018 C039 117.5(2) . . ?
C02X N019 H019 116.8 . . ?
C03S N019 H019 116.8 . . ?
C03S N019 C02X 126.4(2) . . ?
O00K N01A O00N 123.8(3) . . ?
O00K N01A C048 118.4(2) . . ?
O00N N01A C048 117.7(3) . . ?
C032 N01B H01B 115.8 . . ?
C040 N01B H01B 115.8 . . ?
C040 N01B C032 128.5(2) . . ?
C04Y O01C C065 117.9(3) . . ?
C02W N01D H01D 115.4 . . ?
C03M N01D H01D 115.4 . . ?
C03M N01D C02W 129.2(2) . . ?
C030 N01G H01G 116.9 . . ?
C05O N01G H01G 116.9 . . ?
C05O N01G C030 126.1(3) . . ?
O05M N01H C04F 115.5(4) . . ?
O05M N01H O05Q 130.4(4) . . ?
O05Q N01H C04F 113.4(3) . . ?
O06E N01H C04F 123.0(3) . . ?
O1 N01H C04F 122.4(4) . . ?
O1 N01H O06E 113.7(4) . . ?
C051 O01I C05R 118.0(3) . . ?
C04J N01J H01J 115.9 . . ?
C04J N01J C054 128.3(3) . . ?
C054 N01J H01J 115.9 . . ?
N00L C01K C01Q 115.0(2) . . ?
C02A C01K N00L 124.7(2) . . ?
C02A C01K C01Q 120.3(2) . . ?
N00H C01L C01X 116.9(2) . . ?
N00H C01L C02N 126.0(2) . . ?
C02N C01L C01X 117.1(2) . . ?
C04N N01M C04O 116.1(3) . . ?
C020 C01N C01R 117.9(2) . . ?
C020 C01N C025 123.5(2) . . ?
C025 C01N C01R 118.5(2) . . ?
C05F N01O C04X 117.0(3) . . ?
O007 C01P N00P 125.0(2) . . ?
O007 C01P C02D 121.5(2) . . ?
N00P C01P C02D 113.5(2) . . ?
N00O C01Q C01K 117.7(2) . . ?
N00O C01Q C035 123.9(2) . . ?
C035 C01Q C01K 118.5(2) . . ?
N00E C01R C01N 122.1(2) . . ?
N00H C01R N00E 115.5(2) . . ?
N00H C01R C01N 122.3(2) . . ?
C01T C01S C02Q 117.0(2) . . ?
C02R C01S C01T 118.7(2) . . ?
C02R C01S C02Q 124.3(2) . . ?
N00S C01T N00W 114.2(2) . . ?
N00S C01T C01S 123.4(2) . . ?
N00W C01T C01S 122.4(2) . . ?
N00O C01U C02K 124.7(2) . . ?
N00O C01U C03S 119.9(2) . . ?
C02K C01U C03S 115.4(2) . . ?
N00E C01V N00P 113.8(2) . . ?
N00E C01V C031 124.3(2) . . ?
N00P C01V C031 121.8(2) . . ?
O005 C01W N00L 126.2(2) . . ?
O005 C01W C02J 121.8(2) . . ?
N00L C01W C02J 112.1(2) . . ?
O006 C01X N00U 124.9(2) . . ?
O006 C01X C01L 121.7(2) . . ?
N00U C01X C01L 113.4(2) . . ?
N00Q C01Y C021 123.0(2) . . ?
N00S C01Y N00Q 113.2(2) . . ?
N00S C01Y C021 123.8(2) . . ?
N00U C01Z C02Y 121.5(2) . . ?
N00Y C01Z N00U 114.3(2) . . ?
N00Y C01Z C02Y 124.1(2) . . ?
C01N C020 H020 119.9 . . ?
C031 C020 C01N 120.2(2) . . ?
C031 C020 H020 119.9 . . ?
C01Y C021 H021 120.8 . . ?
C02Q C021 C01Y 118.5(2) . . ?
C02Q C021 H021 120.8 . . ?
N012 C022 C02H 122.3(2) . . ?
N012 C022 C4_2 115.9(2) . . ?
N012 C022 C4_5 113.3(5) . . ?
C02H C022 C4_2 121.9(2) . . ?
C02H C022 C4_5 118.8(5) . . ?
O009 C023 N00Q 125.5(2) . . ?
O009 C023 C02B 121.9(2) . . ?
N00Q C023 C02B 112.6(2) . . ?
O003 C024 C027 115.3(2) . . ?
O003 C024 C02S 125.0(2) . . ?
C02S C024 C027 119.7(2) . . ?
O004 C025 C01N 115.9(2) . . ?
O004 C025 C02N 125.3(2) . . ?
C02N C025 C01N 118.8(2) . . ?
N015 C026 C03M 116.8(2) . . ?
N015 C026 C04B 124.0(3) . . ?
C04B C026 C03M 119.3(3) . . ?
C024 C027 C02L 117.0(2) . . ?
C02Z C027 C024 122.7(2) . . ?
C02Z C027 C02L 120.3(2) . . ?
N00Y C028 N010 115.1(2) . . ?
N00Y C028 C036 122.3(2) . . ?
N010 C028 C036 122.6(2) . . ?
O00A C029 N00X 124.7(2) . . ?
O00A C029 C02I 121.8(2) . . ?
N00X C029 C02I 113.4(2) . . ?
C01K C02A H02A 120.4 . . ?
C01K C02A C02O 119.3(2) . . ?
C02O C02A H02A 120.4 . . ?
N00Z C02B C023 116.8(2) . . ?
N00Z C02B C037 126.5(2) . . ?
C037 C02B C023 116.7(2) . . ?
O008 C02C N017 127.1(2) . . ?
O008 C02C C02G 120.7(2) . . ?
N017 C02C C02G 112.1(2) . . ?
N012 C02D C01P 116.4(2) . . ?
N012 C02D C02F 124.1(2) . . ?
C02F C02D C01P 119.5(2) . . ?
O00C C02E C02K 125.0(3) . . ?
O00C C02E C035 115.6(2) . . ?
C02K C02E C035 119.3(2) . . ?
C02D C02F H02F 121.2 . . ?
C02D C02F C02T 117.6(2) . . ?
C02T C02F H02F 121.2 . . ?
N00W C02G C02C 116.4(2) . . ?
N00W C02G C03H 125.9(2) . . ?
C03H C02G C02C 117.7(2) . . ?
C022 C02H H02H 120.5 . . ?
C02T C02H C022 119.0(2) . . ?
C02T C02H H02H 120.5 . . ?
N00R C02I C029 117.9(2) . . ?
N00R C02I C02S 125.3(2) . . ?
C02S C02I C029 116.8(2) . . ?
N00V C02J C01W 116.4(2) . . ?
N00V C02J C04D 125.6(3) . . ?
C04D C02J C01W 117.9(2) . . ?
C01U C02K H02K 120.7 . . ?
C02E C02K C01U 118.7(2) . . ?
C02E C02K H02K 120.7 . . ?
N00R C02L C027 122.9(2) . . ?
N00R C02L C030 118.5(2) . . ?
C027 C02L C030 118.6(2) . . ?
N010 C02M C03D 117.5(2) . . ?
N010 C02M C03Z 125.8(3) . . ?
C03Z C02M C03D 116.7(2) . . ?
C01L C02N H02N 121.2 . . ?
C025 C02N C01L 117.6(2) . . ?
C025 C02N H02N 121.2 . . ?
C02A C02O H02O 118.8 . . ?
C03A C02O C02A 122.4(2) . . ?
C03A C02O H02O 118.8 . . ?
C033 C02P H02P 119.9 . . ?
C03L C02P H02P 119.9 . . ?
C03L C02P C033 120.2(3) . . ?
C01S C02Q H02Q 120.0 . . ?
C021 C02Q C01S 120.0(2) . . ?
C021 C02Q H02Q 120.0 . . ?
O00D C02R C01S 115.7(2) . . ?
O00D C02R C03H 125.4(2) . . ?
C03H C02R C01S 118.9(2) . . ?
C024 C02S C02I 118.3(3) . . ?
C024 C02S H02S 120.9 . . ?
C02I C02S H02S 120.9 . . ?
C02F C02T H02T 120.3 . . ?
C02H C02T C02F 119.4(2) . . ?
C02H C02T H02T 120.3 . . ?
N011 C02U N00X 111.3(2) . . ?
N011 C02U C03C 125.1(2) . . ?
C03C C02U N00X 123.6(2) . . ?
O00B C02V C033 114.3(2) . . ?
O00B C02V C037 126.3(3) . . ?
C037 C02V C033 119.4(2) . . ?
N013 C02W N01D 113.7(2) . . ?
N013 C02W C03L 124.3(3) . . ?
N01D C02W C03L 122.0(3) . . ?
N019 C02X C039 116.8(2) . . ?
C03W C02X N019 123.3(3) . . ?
C03W C02X C039 120.0(3) . . ?
C01Z C02Y H02Y 121.2 . . ?
C03E C02Y C01Z 117.6(2) . . ?
C03E C02Y H02Y 121.2 . . ?
C027 C02Z H02Z 120.3 . . ?
C03I C02Z C027 119.5(2) . . ?
C03I C02Z H02Z 120.3 . . ?
N01G C030 C02L 117.0(2) . . ?
C047 C030 N01G 123.4(3) . . ?
C047 C030 C02L 119.6(2) . . ?
C01V C031 H031 121.2 . . ?
C020 C031 C01V 117.5(2) . . ?
C020 C031 H031 121.2 . . ?
N014 C032 N01B 111.9(2) . . ?
N014 C032 C04V 123.9(3) . . ?
C04V C032 N01B 124.3(3) . . ?
C02P C033 C02V 123.8(2) . . ?
C02P C033 C034 117.7(2) . . ?
C034 C033 C02V 118.5(2) . . ?
N00Z C034 C033 121.8(2) . . ?
N013 C034 N00Z 115.8(2) . . ?
N013 C034 C033 122.4(2) . . ?
C01Q C035 C02E 116.7(2) . . ?
C01Q C035 C03A 120.1(2) . . ?
C02E C035 C03A 123.1(2) . . ?
C028 C036 C042 118.1(2) . . ?
C03E C036 C028 117.7(2) . . ?
C03E C036 C042 124.1(2) . . ?
C02B C037 H037 121.4 . . ?
C02V C037 C02B 117.2(2) . . ?
C02V C037 H037 121.4 . . ?
N015 C038 C03X 122.0(3) . . ?
N015 C038 C1_1 116.8(3) . . ?
N015 C038 C1_3 112.9(6) . . ?
C03X C038 C1_1 121.1(3) . . ?
C03X C038 C1_3 124.9(6) . . ?
N018 C039 C02X 118.6(2) . . ?
N018 C039 C049 122.4(3) . . ?
C02X C039 C049 119.0(3) . . ?
C02O C03A C035 119.2(2) . . ?
C02O C03A H03A 120.4 . . ?
C035 C03A H03A 120.4 . . ?
N014 C03B N017 118.2(2) . . ?
N014 C03B C04H 124.3(3) . . ?
C04H C03B N017 117.5(3) . . ?
C02U C03C H03C 121.8 . . ?
C04C C03C C02U 116.4(3) . . ?
C04C C03C H03C 121.8 . . ?
O00G C03D N016 126.5(3) . . ?
O00G C03D C02M 119.9(3) . . ?
N016 C03D C02M 113.5(2) . . ?
C02Y C03E C036 120.4(2) . . ?
C02Y C03E H03E 119.8 . . ?
C036 C03E H03E 119.8 . . ?
C03N C03G H03G 107.5 . . ?
C03N C03G C04M 108.9(2) . . ?
C04M C03G H03G 107.5 . . ?
C05C C03G H03G 107.5 . . ?
C05C C03G C03N 113.1(2) . . ?
C05C C03G C04M 112.2(2) . . ?
C02G C03H H03H 121.2 . . ?
C02R C03H C02G 117.5(2) . . ?
C02R C03H H03H 121.2 . . ?
C02Z C03I H03I 119.2 . . ?
C02Z C03I C047 121.6(3) . . ?
C047 C03I H03I 119.2 . . ?
C02P C03L C02W 117.9(3) . . ?
C02P C03L H03L 121.1 . . ?
C02W C03L H03L 121.1 . . ?
O00I C03M N01D 124.6(3) . . ?
O00I C03M C026 121.5(3) . . ?
N01D C03M C026 113.9(2) . . ?
O003 C03N C03G 107.9(2) . . ?
O003 C03N H03B 110.1 . . ?
O003 C03N H03D 110.1 . . ?
C03G C03N H03B 110.1 . . ?
C03G C03N H03D 110.1 . . ?
H03B C03N H03D 108.4 . . ?
N00V C03O C048 120.9(3) . . ?
N00V C03O C04Q 122.2(3) . . ?
C048 C03O C04Q 116.8(3) . . ?
N018 C03P C040 117.7(2) . . ?
N018 C03P C04I 124.8(3) . . ?
C04I C03P C040 117.4(3) . . ?
N011 C03R N016 117.8(2) . . ?
N011 C03R C04E 123.8(2) . . ?
C04E C03R N016 118.3(2) . . ?
O00T C03S N019 124.8(3) . . ?
O00T C03S C01U 119.0(3) . . ?
N019 C03S C01U 116.2(2) . . ?
O00B C03V H03F 110.2 . . ?
O00B C03V H03J 110.2 . . ?
O00B C03V C043 107.5(2) . . ?
H03F C03V H03J 108.5 . . ?
C043 C03V H03F 110.2 . . ?
C043 C03V H03J 110.2 . . ?
C02X C03W H03W 120.2 . . ?
C02X C03W C050 119.7(3) . . ?
C050 C03W H03W 120.2 . . ?
C038 C03X H03X 120.5 . . ?
C03Y C03X C038 119.0(3) . . ?
C03Y C03X H03X 120.5 . . ?
C03X C03Y H03Y 120.2 . . ?
C03X C03Y C04B 119.6(3) . . ?
C04B C03Y H03Y 120.2 . . ?
C02M C03Z H03Z 120.9 . . ?
C042 C03Z C02M 118.3(3) . . ?
C042 C03Z H03Z 120.9 . . ?
N01B C040 C03P 114.0(2) . . ?
O01E C040 N01B 124.6(3) . . ?
O01E C040 C03P 121.4(3) . . ?
O004 C041 H04A 110.1 . . ?
O004 C041 H04B 110.1 . . ?
O004 C041 C04K 108.1(2) . . ?
H04A C041 H04B 108.4 . . ?
C04K C041 H04A 110.1 . . ?
C04K C041 H04B 110.1 . . ?
O00F C042 C036 115.2(2) . . ?
O00F C042 C03Z 126.0(3) . . ?
C03Z C042 C036 118.8(3) . . ?
C03V C043 H043 108.1 . . ?
C03V C043 C058 111.8(3) . . ?
C053 C043 C03V 108.5(3) . . ?
C053 C043 H043 108.1 . . ?
C053 C043 C058 112.1(3) . . ?
C058 C043 H043 108.1 . . ?
O00M C044 C049 115.0(3) . . ?
O00M C044 C04I 124.8(3) . . ?
C04I C044 C049 120.2(3) . . ?
O00D C045 H04C 108.9 . . ?
O00D C045 H04D 108.9 . . ?
O00D C045 C05J 113.5(3) . . ?
H04C C045 H04D 107.7 . . ?
C05J C045 H04C 108.9 . . ?
C05J C045 H04D 108.9 . . ?
C030 C047 C03I 120.4(3) . . ?
C030 C047 H047 119.8 . . ?
C03I C047 H047 119.8 . . ?
C03O C048 N01A 120.5(2) . . ?
C05E C048 N01A 117.2(3) . . ?
C05E C048 C03O 122.3(3) . . ?
C044 C049 C039 117.3(3) . . ?
C044 C049 C055 122.8(3) . . ?
C055 C049 C039 119.9(3) . . ?
C04G C04A H04E 108.5 . . ?
C04G C04A C05A 112.5(3) . . ?
C052 C04A H04E 108.5 . . ?
C052 C04A C04G 110.5(3) . . ?
C052 C04A C05A 108.3(3) . . ?
C05A C04A H04E 108.5 . . ?
C026 C04B C03Y 117.7(3) . . ?
C026 C04B H04F 121.2 . . ?
C03Y C04B H04F 121.2 . . ?
C03C C04C H04G 119.8 . . ?
C03C C04C C04E 120.3(3) . . ?
C04E C04C H04G 119.8 . . ?
C02J C04D H04H 121.3 . . ?
C051 C04D C02J 117.5(3) . . ?
C051 C04D H04H 121.3 . . ?
C03R C04E C04C 117.8(3) . . ?
C03R C04E H04I 121.1 . . ?
C04C C04E H04I 121.1 . . ?
C04O C04F N01H 121.7(3) . . ?
C04R C04F N01H 117.0(3) . . ?
C04R C04F C04O 121.2(3) . . ?
C04A C04G H04J 109.5 . . ?
C04A C04G H04K 109.5 . . ?
C04A C04G H04L 109.5 . . ?
H04J C04G H04K 109.5 . . ?
H04J C04G H04L 109.5 . . ?
H04K C04G H04L 109.5 . . ?
C03B C04H H04M 121.8 . . ?
C04U C04H C03B 116.4(3) . . ?
C04U C04H H04M 121.8 . . ?
C03P C04I H04N 121.2 . . ?
C044 C04I C03P 117.7(3) . . ?
C044 C04I H04N 121.2 . . ?
O01F C04J N01J 126.2(3) . . ?
O01F C04J C04N 119.3(4) . . ?
N01J C04J C04N 114.5(3) . . ?
C041 C04K H04O 107.6 . . ?
C05W C04K C041 112.5(3) . . ?
C05W C04K H04O 107.6 . . ?
C05W C04K C05Y 111.6(3) . . ?
C05Y C04K C041 109.8(3) . . ?
C05Y C04K H04O 107.6 . . ?
C05B C04L H04Q 91.1 . . ?
C05B C04L H04P 91.7 . . ?
C05B C04L C05P 120.8(3) . . ?
C05B C04L C2_2 122.4(3) . . ?
C05B C04L C2_5 123.2(7) . . ?
C05P C04L H04Q 91.1 . . ?
C05P C04L H04P 91.7 . . ?
C05P C04L C2_5 115.8(7) . . ?
C2_2 C04L H04Q 91.1 . . ?
C2_2 C04L C05P 116.7(3) . . ?
C2_5 C04L H04P 91.7 . . ?
C03G C04M H04R 109.5 . . ?
C03G C04M H04S 109.5 . . ?
C03G C04M H04T 109.5 . . ?
H04R C04M H04S 109.5 . . ?
H04R C04M H04T 109.5 . . ?
H04S C04M H04T 109.5 . . ?
N01M C04N C04J 114.9(3) . . ?
N01M C04N C04T 126.2(3) . . ?
C04T C04N C04J 118.9(3) . . ?
N01M C04O C04F 119.8(3) . . ?
N01M C04O C04P 123.2(3) . . ?
C04P C04O C04F 116.9(3) . . ?
C04O C04P C04Y 117.0(3) . . ?
C059 C04P C04O 120.7(3) . . ?
C059 C04P C04Y 122.3(4) . . ?
C051 C04Q C03O 117.6(3) . . ?
C05G C04Q C03O 119.6(3) . . ?
C05G C04Q C051 122.7(3) . . ?
C04F C04R H04U 119.7 . . ?
C04F C04R C04Z 120.5(3) . . ?
C04Z C04R H04U 119.7 . . ?
C061 O04S C06S 117.4(4) . . ?
C04N C04T H04V 120.9 . . ?
C04Y C04T C04N 118.1(3) . . ?
C04Y C04T H04V 120.9 . . ?
C04H C04U H04W 119.2 . . ?
C04H C04U C04V 121.6(3) . . ?
C04V C04U H04W 119.2 . . ?
C032 C04V H04X 121.4 . . ?
C04U C04V C032 117.1(3) . . ?
C04U C04V H04X 121.4 . . ?
N01O C04X C054 118.3(3) . . ?
N01O C04X C05K 121.4(4) . . ?
C054 C04X C05K 120.4(3) . . ?
O01C C04Y C04P 114.7(3) . . ?
O01C C04Y C04T 126.3(3) . . ?
C04T C04Y C04P 119.1(4) . . ?
C04R C04Z H04Z 120.2 . . ?
C059 C04Z C04R 119.6(3) . . ?
C059 C04Z H04Z 120.2 . . ?
C03W C050 H050 119.0 . . ?
C055 C050 C03W 121.9(3) . . ?
C055 C050 H050 119.0 . . ?
O01I C051 C04D 125.2(3) . . ?
O01I C051 C04Q 115.0(3) . . ?
C04D C051 C04Q 119.8(3) . . ?
O00C C052 C04A 108.7(3) . . ?
O00C C052 H05A 109.9 . . ?
O00C C052 H05B 109.9 . . ?
C04A C052 H05A 109.9 . . ?
C04A C052 H05B 109.9 . . ?
H05A C052 H05B 108.3 . . ?
C043 C053 H05C 109.5 . . ?
C043 C053 H05D 109.5 . . ?
C043 C053 H05E 109.5 . . ?
H05C C053 H05D 109.5 . . ?
H05C C053 H05E 109.5 . . ?
H05D C053 H05E 109.5 . . ?
N01J C054 C04X 117.0(3) . . ?
C05L C054 N01J 123.2(4) . . ?
C05L C054 C04X 119.7(4) . . ?
C049 C055 H055 120.2 . . ?
C050 C055 C049 119.6(3) . . ?
C050 C055 H055 120.2 . . ?
O00M C057 H05F 110.1 . . ?
O00M C057 H05G 110.1 . . ?
O00M C057 C05H 108.1(3) . . ?
H05F C057 H05G 108.4 . . ?
C05H C057 H05F 110.1 . . ?
C05H C057 H05G 110.1 . . ?
C043 C058 H05H 109.5 . . ?
C043 C058 H05I 109.5 . . ?
C043 C058 H05J 109.5 . . ?
H05H C058 H05I 109.5 . . ?
H05H C058 H05J 109.5 . . ?
H05I C058 H05J 109.5 . . ?
C04P C059 H059 119.5 . . ?
C04Z C059 C04P 121.0(4) . . ?
C04Z C059 H059 119.5 . . ?
C04A C05A H05K 109.5 . . ?
C04A C05A H05L 109.5 . . ?
C04A C05A H05M 109.5 . . ?
H05K C05A H05L 109.5 . . ?
H05K C05A H05M 109.5 . . ?
H05L C05A H05M 109.5 . . ?
C04L C05B H05N 92.2 . . ?
C04L C05B H05O 94.5 . . ?
C04L C05B C06B 121.4(3) . . ?
C04L C05B C3_1 125.0(3) . . ?
C04L C05B C3_3 117.1(7) . . ?
C06B C05B H05N 92.2 . . ?
C06B C05B H05O 94.5 . . ?
C3_1 C05B H05N 92.2 . . ?
C3_1 C05B C06B 113.1(3) . . ?
C3_3 C05B H05O 94.5 . . ?
C3_3 C05B C06B 119.6(7) . . ?
C03G C05C H05P 109.5 . . ?
C03G C05C H05Q 109.5 . . ?
C03G C05C H05R 109.5 . . ?
H05P C05C H05Q 109.5 . . ?
H05P C05C H05R 109.5 . . ?
H05Q C05C H05R 109.5 . . ?
O00F C05D H05S 110.2 . . ?
O00F C05D H05T 110.2 . . ?
O00F C05D C05T 107.4(3) . . ?
H05S C05D H05T 108.5 . . ?
C05T C05D H05S 110.2 . . ?
C05T C05D H05T 110.2 . . ?
C048 C05E H05U 120.2 . . ?
C048 C05E C05S 119.5(3) . . ?
C05S C05E H05U 120.2 . . ?
N01O C05F C05O 119.6(3) . . ?
N01O C05F C066 125.4(4) . . ?
C066 C05F C05O 114.9(4) . . ?
C04Q C05G H05V 119.6 . . ?
C05S C05G C04Q 120.8(3) . . ?
C05S C05G H05V 119.6 . . ?
C057 C05H H05W 107.8 . . ?
C057 C05H C05Z 109.4(4) . . ?
C057 C05H C063 111.7(3) . . ?
C05Z C05H H05W 107.8 . . ?
C05Z C05H C063 112.2(3) . . ?
C063 C05H H05W 107.8 . . ?
H05X C05I H05Y 109.5 . . ?
H05X C05I H 109.5 . . ?
H05Y C05I H 109.5 . . ?
C4_1 C05I H05X 109.5 . . ?
C4_1 C05I H05Y 109.5 . . ?
C4_1 C05I H 109.5 . . ?
C045 C05J H05Z 108.6 . . ?
C045 C05J C06A 108.6(3) . . ?
C064 C05J C045 111.9(3) . . ?
C064 C05J H05Z 108.6 . . ?
C064 C05J C06A 110.4(4) . . ?
C06A C05J H05Z 108.6 . . ?
C05X C05K C04X 117.5(5) . . ?
C061 C05K C04X 118.7(3) . . ?
C061 C05K C05X 123.8(4) . . ?
C054 C05L H05 120.5 . . ?
C054 C05L C05V 119.1(5) . . ?
C05V C05L H05 120.5 . . ?
N01G C05O C05F 116.1(3) . . ?
O04W C05O N01G 123.5(3) . . ?
O04W C05O C05F 120.3(3) . . ?
C04L C05P H0AA 108.3 . . ?
C04L C05P HA 108.3 . . ?
H0AA C05P HA 107.4 . . ?
C06U C05P C04L 115.8(4) . . ?
C06U C05P H0AA 108.3 . . ?
C06U C05P HA 108.3 . . ?
O01I C05R H1AA 110.3 . . ?
O01I C05R HB 110.3 . . ?
O01I C05R C06C 107.1(4) . . ?
H1AA C05R HB 108.5 . . ?
C06C C05R H1AA 110.3 . . ?
C06C C05R HB 110.3 . . ?
C05E C05S H2AA 119.6 . . ?
C05G C05S C05E 120.8(3) . . ?
C05G C05S H2AA 119.6 . . ?
C05D C05T H3AA 107.1 . . ?
C068 C05T C05D 112.2(4) . . ?
C068 C05T H3AA 107.1 . . ?
C13 C05T C05D 114.0(6) . . ?
C13 C05T H3AA 107.1 . . ?
C13 C05T C068 109.1(7) . . ?
H4AA C05U HC 109.5 . . ?
H4AA C05U HD 109.5 . . ?
HC C05U HD 109.5 . . ?
C1_2 C05U H4AA 109.5 . . ?
C1_2 C05U HC 109.5 . . ?
C1_2 C05U HD 109.5 . . ?
C05L C05V H5AA 119.0 . . ?
C05X C05V C05L 122.0(4) . . ?
C05X C05V H5AA 119.0 . . ?
C04K C05W H6AA 109.5 . . ?
C04K C05W HE 109.5 . . ?
C04K C05W HF 109.5 . . ?
H6AA C05W HE 109.5 . . ?
H6AA C05W HF 109.5 . . ?
HE C05W HF 109.5 . . ?
C05K C05X H7AA 119.3 . . ?
C05V C05X C05K 121.3(5) . . ?
C05V C05X H7AA 119.3 . . ?
C04K C05Y H8AA 109.5 . . ?
C04K C05Y HG 109.5 . . ?
C04K C05Y HH 109.5 . . ?
H8AA C05Y HG 109.5 . . ?
H8AA C05Y HH 109.5 . . ?
HG C05Y HH 109.5 . . ?
C05H C05Z H9AA 109.5 . . ?
C05H C05Z HI 109.5 . . ?
C05H C05Z HJ 109.5 . . ?
H9AA C05Z HI 109.5 . . ?
H9AA C05Z HJ 109.5 . . ?
HI C05Z HJ 109.5 . . ?
C21 O060 H060 109.5 . . ?
O04S C061 C05K 115.1(4) . . ?
O04S C061 C066 126.0(5) . . ?
C066 C061 C05K 118.9(4) . . ?
C05H C063 H06A 109.5 . . ?
C05H C063 H06B 109.5 . . ?
C05H C063 H06C 109.5 . . ?
H06A C063 H06B 109.5 . . ?
H06A C063 H06C 109.5 . . ?
H06B C063 H06C 109.5 . . ?
C05J C064 H06D 109.5 . . ?
C05J C064 H06E 109.5 . . ?
C05J C064 H06F 109.5 . . ?
H06D C064 H06E 109.5 . . ?
H06D C064 H06F 109.5 . . ?
H06E C064 H06F 109.5 . . ?
O01C C065 H06G 110.3 . . ?
O01C C065 H06H 110.3 . . ?
O01C C065 C06D 107.1(4) . . ?
H06G C065 H06H 108.5 . . ?
C06D C065 H06G 110.3 . . ?
C06D C065 H06H 110.3 . . ?
C05F C066 H066 120.8 . . ?
C061 C066 C05F 118.5(5) . . ?
C061 C066 H066 120.8 . . ?
C071 O067 H067 109.5 . . ?
C05T C068 H06I 109.5 . . ?
C05T C068 H06J 109.5 . . ?
C05T C068 H06K 109.5 . . ?
H06I C068 H06J 109.5 . . ?
H06I C068 H06K 109.5 . . ?
H06J C068 H06K 109.5 . . ?
H06L C069 H06M 106.9 . . ?
C06B C069 H06L 107.3 . . ?
C06B C069 H06M 107.3 . . ?
C06U C069 H06L 107.3 . . ?
C06U C069 H06M 107.3 . . ?
C06U C069 C06B 120.0(4) . . ?
C05J C06A H06N 109.5 . . ?
C05J C06A H06O 109.5 . . ?
C05J C06A H06P 109.5 . . ?
H06N C06A H06O 109.5 . . ?
H06N C06A H06P 109.5 . . ?
H06O C06A H06P 109.5 . . ?
C05B C06B H06Q 108.8 . . ?
C05B C06B H06R 108.8 . . ?
C069 C06B C05B 114.0(3) . . ?
C069 C06B H06Q 108.8 . . ?
C069 C06B H06R 108.8 . . ?
H06Q C06B H06R 107.7 . . ?
C05R C06C H06S 110.8 . . ?
C05R C06C C14 107.0(5) . . ?
C06L C06C C05R 109.3(5) . . ?
C06L C06C H06S 110.8 . . ?
C06L C06C C14 108.0(6) . . ?
C14 C06C H06S 110.8 . . ?
C065 C06D H06T 110.2 . . ?
C065 C06D C06T 108.0(6) . . ?
C06P C06D C065 109.7(5) . . ?
C06P C06D H06T 110.2 . . ?
C06P C06D C06T 108.4(4) . . ?
C06T C06D H06T 110.2 . . ?
C06C C06L H06U 109.5 . . ?
C06C C06L H06V 109.5 . . ?
C06C C06L H06W 109.5 . . ?
H06U C06L H06V 109.5 . . ?
H06U C06L H06W 109.5 . . ?
H06V C06L H06W 109.5 . . ?
C06D C06P H06X 109.5 . . ?
C06D C06P H06Y 109.5 . . ?
C06D C06P HK 109.5 . . ?
H06X C06P H06Y 109.5 . . ?
H06X C06P HK 109.5 . . ?
H06Y C06P HK 109.5 . . ?
O04S C06S H06Z 109.1 . . ?
O04S C06S HL 109.1 . . ?
O04S C06S C073 112.6(6) . . ?
H06Z C06S HL 107.8 . . ?
C073 C06S H06Z 109.1 . . ?
C073 C06S HL 109.1 . . ?
C06D C06T H06 109.5 . . ?
C06D C06T HM 109.5 . . ?
C06D C06T HN 109.5 . . ?
H06 C06T HM 109.5 . . ?
H06 C06T HN 109.5 . . ?
HM C06T HN 109.5 . . ?
C05P C06U H0BA 106.3 . . ?
C05P C06U HO 106.3 . . ?
C069 C06U C05P 124.1(4) . . ?
C069 C06U H0BA 106.3 . . ?
C069 C06U HO 106.3 . . ?
H0BA C06U HO 106.4 . . ?
O067 C071 H07A 109.5 . . ?
O067 C071 H07B 109.5 . . ?
O067 C071 H07C 109.5 . . ?
H07A C071 H07B 109.5 . . ?
H07A C071 H07C 109.5 . . ?
H07B C071 H07C 109.5 . . ?
C06S C073 H073 106.9 . . ?
C5 C073 C06S 112.9(8) . . ?
C5 C073 H073 106.9 . . ?
C5 C073 C16 105.0(9) . . ?
C16 C073 C06S 117.6(8) . . ?
C16 C073 H073 106.9 . . ?
C073 C5 H5A 109.5 . . ?
C073 C5 H5B 109.5 . . ?
C073 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C05T C13 H13A 109.5 . . ?
C05T C13 H13B 109.5 . . ?
C05T C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C06C C14 H14A 109.5 . . ?
C06C C14 H14B 109.5 . . ?
C06C C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C073 C16 H16A 109.5 . . ?
C073 C16 H16B 109.5 . . ?
C073 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O060 C21 H21A 109.5 . . ?
O060 C21 H21B 109.5 . . ?
O060 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C5_3 C51 H51A 109.5 . . ?
C5_3 C51 H51B 109.5 . . ?
C5_3 C51 H51C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1_5 C58 H58A 109.5 . . ?
C1_5 C58 H58B 109.5 . . ?
C1_5 C58 H58C 109.5 . . ?
C4_1 S1_1 C1_1 92.6(2) . . ?
C038 C1_1 S1_1 118.2(3) . . ?
C2_1 C1_1 C038 129.9(4) . . ?
C2_1 C1_1 S1_1 111.8(4) . . ?
C1_1 C2_1 H2_1 123.9 . . ?
C1_1 C2_1 C3_1 112.1(4) . . ?
C3_1 C2_1 H2_1 123.9 . . ?
C2_1 C3_1 C05B 119.6(4) . . ?
C4_1 C3_1 C05B 127.7(4) . . ?
C4_1 C3_1 C2_1 112.6(4) . . ?
C05I C4_1 S1_1 120.0(3) . . ?
C3_1 C4_1 C05I 129.2(3) . . ?
C3_1 C4_1 S1_1 110.8(3) . . ?
C4_2 S1_2 C1_2 92.71(18) . . ?
C05U C1_2 S1_2 115.2(5) . . ?
C05U C1_2 C2_2 132.8(5) . . ?
C2_2 C1_2 S1_2 111.8(3) . . ?
C04L C2_2 C1_2 124.9(4) . . ?
C04L C2_2 C3_2 126.0(4) . . ?
C1_2 C2_2 C3_2 108.0(4) . . ?
C2_2 C3_2 H3_2 122.2 . . ?
C4_2 C3_2 C2_2 115.7(4) . . ?
C4_2 C3_2 H3_2 122.2 . . ?
C022 C4_2 S1_2 119.5(2) . . ?
C3_2 C4_2 C022 130.1(3) . . ?
C3_2 C4_2 S1_2 110.4(3) . . ?
C1_3 S1_3 C5_3 89.2(8) . . ?
C038 C1_3 S1_3 123.0(12) . . ?
C2_3 C1_3 C038 124.0(11) . . ?
C2_3 C1_3 S1_3 112.0(12) . . ?
C1_3 C2_3 H2_3 122.3 . . ?
C1_3 C2_3 C3_3 115.4(13) . . ?
C3_3 C2_3 H2_3 122.3 . . ?
C2_3 C3_3 C05B 127.3(13) . . ?
C5_3 C3_3 C05B 120.1(13) . . ?
C5_3 C3_3 C2_3 108.8(11) . . ?
C51 C5_3 S1_3 131.4(11) . . ?
C3_3 C5_3 C51 113.2(13) . . ?
C3_3 C5_3 S1_3 113.3(10) . . ?
C4_5 S1_5 C1_5 89.9(7) . . ?
C58 C1_5 S1_5 141.1(15) . . ?
C2_5 C1_5 C58 108.1(16) . . ?
C2_5 C1_5 S1_5 110.8(9) . . ?
C1_5 C2_5 C04L 124.6(13) . . ?
C1_5 C2_5 C3_5 112.3(11) . . ?
C3_5 C2_5 C04L 110.5(13) . . ?
C2_5 C3_5 H3_5 123.5 . . ?
C4_5 C3_5 C2_5 113.0(12) . . ?
C4_5 C3_5 H3_5 123.5 . . ?
C022 C4_5 S1_5 114.1(10) . . ?
C3_5 C4_5 C022 118.0(12) . . ?
C3_5 C4_5 S1_5 113.6(11) . . ?
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
O003 C024 1.353(3) . ?
O003 C03N 1.442(3) . ?
O004 C025 1.346(3) . ?
O004 C041 1.453(3) . ?
O005 C01W 1.224(3) . ?
O006 C01X 1.225(3) . ?
O007 C01P 1.228(3) . ?
O008 C02C 1.220(3) . ?
O009 C023 1.219(3) . ?
O00A C029 1.223(3) . ?
O00B C02V 1.350(3) . ?
O00B C03V 1.443(3) . ?
O00C C02E 1.350(3) . ?
O00C C052 1.437(4) . ?
O00D C02R 1.350(3) . ?
O00D C045 1.440(3) . ?
N00E C01R 1.360(3) . ?
N00E C01V 1.315(3) . ?
O00F C042 1.349(3) . ?
O00F C05D 1.444(4) . ?
O00G C03D 1.219(3) . ?
N00H C01L 1.320(3) . ?
N00H C01R 1.358(3) . ?
O00I C03M 1.222(3) . ?
O00K N01A 1.217(3) . ?
N00L H00L 0.8600 . ?
N00L C01K 1.390(3) . ?
N00L C01W 1.360(3) . ?
O00M C044 1.356(3) . ?
O00M C057 1.446(4) . ?
O00N N01A 1.225(3) . ?
N00O C01Q 1.363(3) . ?
N00O C01U 1.323(3) . ?
N00P H00P 0.8600 . ?
N00P C01P 1.368(3) . ?
N00P C01V 1.390(3) . ?
N00Q H00Q 0.8600 . ?
N00Q C01Y 1.393(3) . ?
N00Q C023 1.375(3) . ?
N00R C02I 1.321(4) . ?
N00R C02L 1.366(3) . ?
N00S C01T 1.358(3) . ?
N00S C01Y 1.329(3) . ?
O00T C03S 1.224(3) . ?
N00U H00U 0.8600 . ?
N00U C01X 1.368(3) . ?
N00U C01Z 1.386(3) . ?
N00V C02J 1.320(3) . ?
N00V C03O 1.357(3) . ?
N00W C01T 1.365(3) . ?
N00W C02G 1.323(3) . ?
N00X H00X 0.8600 . ?
N00X C029 1.351(3) . ?
N00X C02U 1.396(3) . ?
N00Y C01Z 1.318(3) . ?
N00Y C028 1.353(3) . ?
N00Z C02B 1.324(3) . ?
N00Z C034 1.363(3) . ?
N010 C028 1.366(3) . ?
N010 C02M 1.329(4) . ?
N011 C02U 1.339(3) . ?
N011 C03R 1.333(3) . ?
N012 C022 1.343(3) . ?
N012 C02D 1.334(3) . ?
N013 C02W 1.325(4) . ?
N013 C034 1.354(3) . ?
N014 C032 1.345(3) . ?
N014 C03B 1.334(3) . ?
N015 C026 1.342(4) . ?
N015 C038 1.342(3) . ?
N016 H016 0.8600 . ?
N016 C03D 1.351(4) . ?
N016 C03R 1.402(3) . ?
N017 H017 0.8600 . ?
N017 C02C 1.361(4) . ?
N017 C03B 1.401(4) . ?
N018 C039 1.362(4) . ?
N018 C03P 1.321(4) . ?
N019 H019 0.8600 . ?
N019 C02X 1.414(3) . ?
N019 C03S 1.352(4) . ?
N01A C048 1.468(4) . ?
N01B H01B 0.8600 . ?
N01B C032 1.400(4) . ?
N01B C040 1.346(4) . ?
O01C C04Y 1.347(5) . ?
O01C C065 1.455(4) . ?
N01D H01D 0.8600 . ?
N01D C02W 1.392(4) . ?
N01D C03M 1.370(4) . ?
O01E C040 1.235(4) . ?
O01F C04J 1.238(4) . ?
N01G H01G 0.8600 . ?
N01G C030 1.410(3) . ?
N01G C05O 1.357(4) . ?
N01H C04F 1.458(5) . ?
N01H O05M 1.179(5) . ?
N01H O05Q 1.231(5) . ?
N01H O06E 1.321(5) . ?
N01H O1 1.228(6) . ?
O01I C051 1.348(4) . ?
O01I C05R 1.441(5) . ?
N01J H01J 0.8600 . ?
N01J C04J 1.338(5) . ?
N01J C054 1.403(5) . ?
C01K C01Q 1.435(4) . ?
C01K C02A 1.385(4) . ?
C01L C01X 1.502(4) . ?
C01L C02N 1.408(3) . ?
N01M C04N 1.333(4) . ?
N01M C04O 1.364(4) . ?
C01N C01R 1.420(3) . ?
C01N C020 1.412(4) . ?
C01N C025 1.417(3) . ?
N01O C04X 1.376(4) . ?
N01O C05F 1.328(5) . ?
C01P C02D 1.507(3) . ?
C01Q C035 1.416(3) . ?
C01S C01T 1.413(4) . ?
C01S C02Q 1.419(4) . ?
C01S C02R 1.412(4) . ?
C01U C02K 1.402(4) . ?
C01U C03S 1.509(4) . ?
C01V C031 1.433(3) . ?
C01W C02J 1.503(4) . ?
C01Y C021 1.419(4) . ?
C01Z C02Y 1.422(4) . ?
C020 H020 0.9300 . ?
C020 C031 1.358(4) . ?
C021 H021 0.9300 . ?
C021 C02Q 1.360(4) . ?
C022 C02H 1.397(3) . ?
C022 C4_2 1.468(4) . ?
C022 C4_5 1.628(18) . ?
C023 C02B 1.510(4) . ?
C024 C027 1.423(4) . ?
C024 C02S 1.364(4) . ?
C025 C02N 1.375(4) . ?
C026 C03M 1.498(4) . ?
C026 C04B 1.383(4) . ?
C027 C02L 1.423(3) . ?
C027 C02Z 1.408(4) . ?
C028 C036 1.412(4) . ?
C029 C02I 1.510(4) . ?
C02A H02A 0.9300 . ?
C02A C02O 1.405(4) . ?
C02B C037 1.405(3) . ?
C02C C02G 1.512(4) . ?
C02D C02F 1.384(3) . ?
C02E C02K 1.377(4) . ?
C02E C035 1.419(4) . ?
C02F H02F 0.9300 . ?
C02F C02T 1.395(4) . ?
C02G C03H 1.405(4) . ?
C02H H02H 0.9300 . ?
C02H C02T 1.371(4) . ?
C02I C02S 1.401(3) . ?
C02J C04D 1.406(4) . ?
C02K H02K 0.9300 . ?
C02L C030 1.428(4) . ?
C02M C03D 1.519(4) . ?
C02M C03Z 1.384(4) . ?
C02N H02N 0.9300 . ?
C02O H02O 0.9300 . ?
C02O C03A 1.361(4) . ?
C02P H02P 0.9300 . ?
C02P C033 1.407(4) . ?
C02P C03L 1.361(4) . ?
C02Q H02Q 0.9300 . ?
C02R C03H 1.380(4) . ?
C02S H02S 0.9300 . ?
C02T H02T 0.9300 . ?
C02U C03C 1.386(4) . ?
C02V C033 1.422(4) . ?
C02V C037 1.366(4) . ?
C02W C03L 1.417(4) . ?
C02X C039 1.425(4) . ?
C02X C03W 1.378(4) . ?
C02Y H02Y 0.9300 . ?
C02Y C03E 1.354(4) . ?
C02Z H02Z 0.9300 . ?
C02Z C03I 1.366(4) . ?
C030 C047 1.384(4) . ?
C031 H031 0.9300 . ?
C032 C04V 1.388(4) . ?
C033 C034 1.421(4) . ?
C035 C03A 1.421(4) . ?
C036 C03E 1.403(4) . ?
C036 C042 1.421(4) . ?
C037 H037 0.9300 . ?
C038 C03X 1.401(4) . ?
C038 C1_1 1.469(6) . ?
C038 C1_3 1.479(19) . ?
C039 C049 1.425(4) . ?
C03A H03A 0.9300 . ?
C03B C04H 1.399(4) . ?
C03C H03C 0.9300 . ?
C03C C04C 1.384(4) . ?
C03E H03E 0.9300 . ?
C03G H03G 0.9800 . ?
C03G C03N 1.509(3) . ?
C03G C04M 1.524(4) . ?
C03G C05C 1.503(4) . ?
C03H H03H 0.9300 . ?
C03I H03I 0.9300 . ?
C03I C047 1.400(4) . ?
C03L H03L 0.9300 . ?
C03N H03B 0.9700 . ?
C03N H03D 0.9700 . ?
C03O C048 1.421(4) . ?
C03O C04Q 1.428(4) . ?
C03P C040 1.485(4) . ?
C03P C04I 1.414(4) . ?
C03R C04E 1.384(4) . ?
C03V H03F 0.9700 . ?
C03V H03J 0.9700 . ?
C03V C043 1.516(4) . ?
C03W H03W 0.9300 . ?
C03W C050 1.421(4) . ?
C03X H03X 0.9300 . ?
C03X C03Y 1.374(4) . ?
C03Y H03Y 0.9300 . ?
C03Y C04B 1.390(4) . ?
C03Z H03Z 0.9300 . ?
C03Z C042 1.379(4) . ?
C041 H04A 0.9700 . ?
C041 H04B 0.9700 . ?
C041 C04K 1.513(4) . ?
C043 H043 0.9800 . ?
C043 C053 1.514(4) . ?
C043 C058 1.519(5) . ?
C044 C049 1.414(5) . ?
C044 C04I 1.369(5) . ?
C045 H04C 0.9700 . ?
C045 H04D 0.9700 . ?
C045 C05J 1.527(5) . ?
C047 H047 0.9300 . ?
C048 C05E 1.356(4) . ?
C049 C055 1.414(5) . ?
C04A H04E 0.9800 . ?
C04A C04G 1.522(5) . ?
C04A C052 1.515(4) . ?
C04A C05A 1.532(5) . ?
C04B H04F 0.9300 . ?
C04C H04G 0.9300 . ?
C04C C04E 1.385(4) . ?
C04D H04H 0.9300 . ?
C04D C051 1.367(4) . ?
C04E H04I 0.9300 . ?
C04F C04O 1.423(4) . ?
C04F C04R 1.385(4) . ?
C04G H04J 0.9600 . ?
C04G H04K 0.9600 . ?
C04G H04L 0.9600 . ?
C04H H04M 0.9300 . ?
C04H C04U 1.376(4) . ?
C04I H04N 0.9300 . ?
C04J C04N 1.514(5) . ?
C04K H04O 0.9800 . ?
C04K C05W 1.496(5) . ?
C04K C05Y 1.510(4) . ?
C04L H04Q 0.9800 . ?
C04L H04P 0.9800 . ?
C04L C05B 1.360(5) . ?
C04L C05P 1.509(4) . ?
C04L C2_2 1.414(5) . ?
C04L C2_5 1.675(16) . ?
C04M H04R 0.9600 . ?
C04M H04S 0.9600 . ?
C04M H04T 0.9600 . ?
C04N C04T 1.387(6) . ?
C04O C04P 1.415(5) . ?
C04P C04Y 1.446(4) . ?
C04P C059 1.401(5) . ?
C04Q C051 1.415(5) . ?
C04Q C05G 1.403(5) . ?
C04R H04U 0.9300 . ?
C04R C04Z 1.396(5) . ?
O04S C061 1.342(5) . ?
O04S C06S 1.455(8) . ?
C04T H04V 0.9300 . ?
C04T C04Y 1.368(5) . ?
C04U H04W 0.9300 . ?
C04U C04V 1.376(5) . ?
C04V H04X 0.9300 . ?
O04W C05O 1.214(5) . ?
C04X C054 1.420(6) . ?
C04X C05K 1.433(6) . ?
C04Z H04Z 0.9300 . ?
C04Z C059 1.371(5) . ?
C050 H050 0.9300 . ?
C050 C055 1.355(5) . ?
C052 H05A 0.9700 . ?
C052 H05B 0.9700 . ?
C053 H05C 0.9600 . ?
C053 H05D 0.9600 . ?
C053 H05E 0.9600 . ?
C054 C05L 1.388(4) . ?
C055 H055 0.9300 . ?
C057 H05F 0.9700 . ?
C057 H05G 0.9700 . ?
C057 C05H 1.510(4) . ?
C058 H05H 0.9600 . ?
C058 H05I 0.9600 . ?
C058 H05J 0.9600 . ?
C059 H059 0.9300 . ?
C05A H05K 0.9600 . ?
C05A H05L 0.9600 . ?
C05A H05M 0.9600 . ?
C05B H05N 0.9800 . ?
C05B H05O 0.9800 . ?
C05B C06B 1.535(5) . ?
C05B C3_1 1.483(5) . ?
C05B C3_3 1.486(15) . ?
C05C H05P 0.9600 . ?
C05C H05Q 0.9600 . ?
C05C H05R 0.9600 . ?
C05D H05S 0.9700 . ?
C05D H05T 0.9700 . ?
C05D C05T 1.513(5) . ?
C05E H05U 0.9300 . ?
C05E C05S 1.401(6) . ?
C05F C05O 1.502(5) . ?
C05F C066 1.397(5) . ?
C05G H05V 0.9300 . ?
C05G C05S 1.357(6) . ?
C05H H05W 0.9800 . ?
C05H C05Z 1.524(6) . ?
C05H C063 1.527(6) . ?
C05I H05X 0.9600 . ?
C05I H05Y 0.9600 . ?
C05I H 0.9600 . ?
C05I C4_1 1.415(6) . ?
C05J H05Z 0.9800 . ?
C05J C064 1.517(6) . ?
C05J C06A 1.540(5) . ?
C05K C05X 1.419(6) . ?
C05K C061 1.411(8) . ?
C05L H05 0.9300 . ?
C05L C05V 1.420(7) . ?
C05P H0AA 0.9700 . ?
C05P HA 0.9700 . ?
C05P C06U 1.444(6) . ?
C05R H1AA 0.9700 . ?
C05R HB 0.9700 . ?
C05R C06C 1.529(6) . ?
C05S H2AA 0.9300 . ?
C05T H3AA 0.9800 . ?
C05T C068 1.498(8) . ?
C05T C13 1.364(10) . ?
C05U H4AA 0.9600 . ?
C05U HC 0.9600 . ?
C05U HD 0.9600 . ?
C05U C1_2 1.416(7) . ?
C05V H5AA 0.9300 . ?
C05V C05X 1.343(8) . ?
C05W H6AA 0.9600 . ?
C05W HE 0.9600 . ?
C05W HF 0.9600 . ?
C05X H7AA 0.9300 . ?
C05Y H8AA 0.9600 . ?
C05Y HG 0.9600 . ?
C05Y HH 0.9600 . ?
C05Z H9AA 0.9600 . ?
C05Z HI 0.9600 . ?
C05Z HJ 0.9600 . ?
O060 H060 0.8200 . ?
O060 C21 1.496(9) . ?
C061 C066 1.376(6) . ?
C063 H06A 0.9600 . ?
C063 H06B 0.9600 . ?
C063 H06C 0.9600 . ?
C064 H06D 0.9600 . ?
C064 H06E 0.9600 . ?
C064 H06F 0.9600 . ?
C065 H06G 0.9700 . ?
C065 H06H 0.9700 . ?
C065 C06D 1.533(8) . ?
C066 H066 0.9300 . ?
O067 H067 0.8200 . ?
O067 C071 1.475(10) . ?
C068 H06I 0.9600 . ?
C068 H06J 0.9600 . ?
C068 H06K 0.9600 . ?
C069 H06L 0.9700 . ?
C069 H06M 0.9700 . ?
C069 C06B 1.490(5) . ?
C069 C06U 1.339(7) . ?
C06A H06N 0.9600 . ?
C06A H06O 0.9600 . ?
C06A H06P 0.9600 . ?
C06B H06Q 0.9700 . ?
C06B H06R 0.9700 . ?
C06C H06S 0.9800 . ?
C06C C06L 1.506(7) . ?
C06C C14 1.671(12) . ?
C06D H06T 0.9800 . ?
C06D C06P 1.518(7) . ?
C06D C06T 1.559(7) . ?
C06L H06U 0.9600 . ?
C06L H06V 0.9600 . ?
C06L H06W 0.9600 . ?
C06P H06X 0.9600 . ?
C06P H06Y 0.9600 . ?
C06P HK 0.9600 . ?
C06S H06Z 0.9700 . ?
C06S HL 0.9700 . ?
C06S C073 1.878(15) . ?
C06T H06 0.9600 . ?
C06T HM 0.9600 . ?
C06T HN 0.9600 . ?
C06U H0BA 0.9700 . ?
C06U HO 0.9700 . ?
C071 H07A 0.9600 . ?
C071 H07B 0.9600 . ?
C071 H07C 0.9600 . ?
C073 H073 0.9800 . ?
C073 C5 1.565(13) . ?
C073 C16 1.600(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C5_3 1.412(15) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C1_5 1.540(2) . ?
S1_1 C1_1 1.745(5) . ?
S1_1 C4_1 1.721(3) . ?
C1_1 C2_1 1.365(5) . ?
C2_1 H2_1 0.9300 . ?
C2_1 C3_1 1.452(7) . ?
C3_1 C4_1 1.400(5) . ?
S1_2 C1_2 1.727(4) . ?
S1_2 C4_2 1.719(3) . ?
C1_2 C2_2 1.427(6) . ?
C2_2 C3_2 1.442(5) . ?
C3_2 H3_2 0.9300 . ?
C3_2 C4_2 1.363(5) . ?
S1_3 C1_3 1.739(11) . ?
S1_3 C5_3 1.751(12) . ?
C1_3 C2_3 1.356(13) . ?
C2_3 H2_3 0.9300 . ?
C2_3 C3_3 1.408(13) . ?
C3_3 C5_3 1.395(15) . ?
S1_5 C1_5 1.762(10) . ?
S1_5 C4_5 1.736(11) . ?
C1_5 C2_5 1.402(13) . ?
C2_5 C3_5 1.410(13) . ?
C3_5 H3_5 0.9300 . ?
C3_5 C4_5 1.349(13) . ?
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
O003 C024 C027 C02L 178.8(2) . . . . ?
O003 C024 C027 C02Z -2.4(4) . . . . ?
O003 C024 C02S C02I -179.9(2) . . . . ?
O004 C025 C02N C01L 177.0(2) . . . . ?
O004 C041 C04K C05W 62.4(4) . . . . ?
O004 C041 C04K C05Y -172.7(4) . . . . ?
O005 C01W C02J N00V 173.4(2) . . . . ?
O005 C01W C02J C04D -7.7(4) . . . . ?
O007 C01P C02D N012 -176.4(2) . . . . ?
O007 C01P C02D C02F 1.7(4) . . . . ?
O008 C02C C02G N00W -175.7(2) . . . . ?
O008 C02C C02G C03H 3.1(4) . . . . ?
O009 C023 C02B N00Z -172.1(2) . . . . ?
O009 C023 C02B C037 8.8(4) . . . . ?
O00A C029 C02I N00R 176.0(3) . . . . ?
O00A C029 C02I C02S -4.5(4) . . . . ?
O00B C02V C033 C02P -0.9(4) . . . . ?
O00B C02V C033 C034 -179.0(2) . . . . ?
O00B C02V C037 C02B -179.6(3) . . . . ?
O00B C03V C043 C053 178.8(2) . . . . ?
O00B C03V C043 C058 54.6(4) . . . . ?
O00C C02E C02K C01U 179.1(3) . . . . ?
O00C C02E C035 C01Q 178.2(2) . . . . ?
O00C C02E C035 C03A -1.0(4) . . . . ?
O00D C02R C03H C02G 179.6(2) . . . . ?
O00D C045 C05J C064 -55.9(4) . . . . ?
O00D C045 C05J C06A -178.0(3) . . . . ?
N00E C01V C031 C020 -2.0(4) . . . . ?
O00F C05D C05T C068 54.5(5) . . . . ?
O00F C05D C05T C13 -70.2(8) . . . . ?
N00H C01L C01X O006 -175.2(2) . . . . ?
N00H C01L C01X N00U 3.0(3) . . . . ?
N00H C01L C02N C025 1.7(4) . . . . ?
O00K N01A C048 C03O -33.2(4) . . . . ?
O00K N01A C048 C05E 144.4(3) . . . . ?
N00L C01K C01Q N00O -6.5(3) . . . . ?
N00L C01K C01Q C035 173.0(2) . . . . ?
N00L C01K C02A C02O -174.1(2) . . . . ?
N00L C01W C02J N00V -6.5(3) . . . . ?
N00L C01W C02J C04D 172.5(2) . . . . ?
O00M C044 C049 C039 -179.3(2) . . . . ?
O00M C044 C049 C055 -0.1(4) . . . . ?
O00M C044 C04I C03P 177.4(3) . . . . ?
O00M C057 C05H C05Z 175.4(3) . . . . ?
O00M C057 C05H C063 -59.7(4) . . . . ?
O00N N01A C048 C03O 150.5(3) . . . . ?
O00N N01A C048 C05E -31.9(4) . . . . ?
N00O C01Q C035 C02E 2.6(4) . . . . ?
N00O C01Q C035 C03A -178.1(2) . . . . ?
N00O C01U C02K C02E 3.3(4) . . . . ?
N00O C01U C03S O00T 166.1(3) . . . . ?
N00O C01U C03S N019 -13.4(4) . . . . ?
N00P C01P C02D N012 2.2(3) . . . . ?
N00P C01P C02D C02F -179.7(2) . . . . ?
N00P C01V C031 C020 176.7(2) . . . . ?
N00Q C01Y C021 C02Q -177.8(2) . . . . ?
N00Q C023 C02B N00Z 7.3(3) . . . . ?
N00Q C023 C02B C037 -171.8(2) . . . . ?
N00R C02I C02S C024 1.3(4) . . . . ?
N00R C02L C030 N01G -2.3(4) . . . . ?
N00R C02L C030 C047 177.9(3) . . . . ?
N00S C01Y C021 C02Q 0.7(4) . . . . ?
N00U C01Z C02Y C03E 175.1(3) . . . . ?
N00V C02J C04D C051 3.8(4) . . . . ?
N00V C03O C048 N01A -9.4(4) . . . . ?
N00V C03O C048 C05E 173.2(3) . . . . ?
N00V C03O C04Q C051 4.3(5) . . . . ?
N00V C03O C04Q C05G -173.9(3) . . . . ?
N00W C02G C03H C02R -1.2(4) . . . . ?
N00X C029 C02I N00R -5.4(3) . . . . ?
N00X C029 C02I C02S 174.1(2) . . . . ?
N00X C02U C03C C04C -176.7(3) . . . . ?
N00Y C01Z C02Y C03E -1.4(4) . . . . ?
N00Y C028 C036 C03E -0.8(4) . . . . ?
N00Y C028 C036 C042 176.5(3) . . . . ?
N00Z C02B C037 C02V -1.4(4) . . . . ?
N010 C028 C036 C03E -179.2(3) . . . . ?
N010 C028 C036 C042 -1.8(4) . . . . ?
N010 C02M C03D O00G 172.0(3) . . . . ?
N010 C02M C03D N016 -9.2(4) . . . . ?
N010 C02M C03Z C042 -0.9(5) . . . . ?
N011 C02U C03C C04C 2.0(4) . . . . ?
N011 C03R C04E C04C 2.7(5) . . . . ?
N012 C022 C02H C02T -2.2(4) . . . . ?
N012 C022 C4_2 S1_2 -15.5(4) . . . . ?
N012 C022 C4_2 C3_2 164.6(4) . . . . ?
N012 C022 C4_5 S1_5 -14.6(14) . . . . ?
N012 C022 C4_5 C3_5 -151.9(12) . . . . ?
N012 C02D C02F C02T -0.4(4) . . . . ?
N013 C02W C03L C02P -0.8(5) . . . . ?
N014 C032 C04V C04U 0.3(5) . . . . ?
N014 C03B C04H C04U 1.2(4) . . . . ?
N015 C026 C03M O00I 173.6(3) . . . . ?
N015 C026 C03M N01D -7.2(4) . . . . ?
N015 C026 C04B C03Y 1.1(5) . . . . ?
N015 C038 C03X C03Y 1.7(5) . . . . ?
N015 C038 C1_1 S1_1 -14.7(6) . . . . ?
N015 C038 C1_1 C2_1 168.5(5) . . . . ?
N015 C038 C1_3 S1_3 22.5(17) . . . . ?
N015 C038 C1_3 C2_3 -169.5(8) . . . . ?
N016 C03R C04E C04C -179.0(3) . . . . ?
N017 C02C C02G N00W 3.5(3) . . . . ?
N017 C02C C02G C03H -177.7(2) . . . . ?
N017 C03B C04H C04U -177.7(3) . . . . ?
N018 C039 C049 C044 1.7(4) . . . . ?
N018 C039 C049 C055 -177.6(3) . . . . ?
N018 C03P C040 N01B -16.0(4) . . . . ?
N018 C03P C040 O01E 165.9(3) . . . . ?
N018 C03P C04I C044 2.3(4) . . . . ?
N019 C02X C039 N018 -1.3(4) . . . . ?
N019 C02X C039 C049 179.2(2) . . . . ?
N019 C02X C03W C050 180.0(3) . . . . ?
N01A C048 C05E C05S -175.3(4) . . . . ?
N01B C032 C04V C04U 179.7(3) . . . . ?
O01C C065 C06D C06P -64.4(6) . . . . ?
O01C C065 C06D C06T 177.6(5) . . . . ?
N01D C02W C03L C02P 178.6(3) . . . . ?
O01F C04J C04N N01M 167.1(3) . . . . ?
O01F C04J C04N C04T -13.3(5) . . . . ?
N01G C030 C047 C03I -179.4(3) . . . . ?
N01H C04F C04O N01M -6.1(4) . . . . ?
N01H C04F C04O C04P 175.0(3) . . . . ?
N01H C04F C04R C04Z -177.7(3) . . . . ?
O01I C05R C06C C06L -177.4(5) . . . . ?
O01I C05R C06C C14 65.9(6) . . . . ?
N01J C04J C04N N01M -14.1(4) . . . . ?
N01J C04J C04N C04T 165.5(3) . . . . ?
N01J C054 C05L C05V -178.3(3) . . . . ?
C01K N00L C01W O005 -4.5(4) . . . . ?
C01K N00L C01W C02J 175.3(2) . . . . ?
C01K C01Q C035 C02E -176.9(2) . . . . ?
C01K C01Q C035 C03A 2.4(4) . . . . ?
C01K C02A C02O C03A 0.3(4) . . . . ?
C01L N00H C01R N00E -176.8(2) . . . . ?
C01L N00H C01R C01N 0.9(3) . . . . ?
N01M C04N C04T C04Y 4.5(5) . . . . ?
N01M C04O C04P C04Y 5.2(4) . . . . ?
N01M C04O C04P C059 -176.2(3) . . . . ?
C01N C020 C031 C01V -0.6(4) . . . . ?
C01N C025 C02N C01L -1.3(4) . . . . ?
N01O C04X C054 N01J -0.6(5) . . . . ?
N01O C04X C054 C05L -179.0(3) . . . . ?
N01O C04X C05K C05X 178.3(4) . . . . ?
N01O C04X C05K C061 0.5(6) . . . . ?
N01O C05F C05O N01G -9.5(6) . . . . ?
N01O C05F C05O O04W 172.0(5) . . . . ?
N01O C05F C066 C061 2.1(8) . . . . ?
C01P N00P C01V N00E 169.9(2) . . . . ?
C01P N00P C01V C031 -8.9(4) . . . . ?
C01P C02D C02F C02T -178.4(2) . . . . ?
C01Q N00O C01U C02K -2.5(4) . . . . ?
C01Q N00O C01U C03S 177.9(2) . . . . ?
C01Q C01K C02A C02O 4.0(4) . . . . ?
C01Q C035 C03A C02O 1.8(4) . . . . ?
C01R N00E C01V N00P -175.8(2) . . . . ?
C01R N00E C01V C031 3.0(4) . . . . ?
C01R N00H C01L C01X 176.0(2) . . . . ?
C01R N00H C01L C02N -1.4(4) . . . . ?
C01R C01N C020 C031 1.9(4) . . . . ?
C01R C01N C025 O004 -177.5(2) . . . . ?
C01R C01N C025 C02N 0.9(4) . . . . ?
C01S C02R C03H C02G -0.6(4) . . . . ?
C01T N00S C01Y N00Q 177.2(2) . . . . ?
C01T N00S C01Y C021 -1.5(4) . . . . ?
C01T N00W C02G C02C 179.4(2) . . . . ?
C01T N00W C02G C03H 0.7(4) . . . . ?
C01T C01S C02Q C021 1.4(4) . . . . ?
C01T C01S C02R O00D -177.4(2) . . . . ?
C01T C01S C02R C03H 2.7(4) . . . . ?
C01U N00O C01Q C01K 179.0(2) . . . . ?
C01U N00O C01Q C035 -0.5(4) . . . . ?
C01V N00E C01R N00H 176.3(2) . . . . ?
C01V N00E C01R C01N -1.4(3) . . . . ?
C01V N00P C01P O007 6.5(4) . . . . ?
C01V N00P C01P C02D -172.1(2) . . . . ?
C01W N00L C01K C01Q 173.6(2) . . . . ?
C01W N00L C01K C02A -8.2(4) . . . . ?
C01W C02J C04D C051 -175.0(3) . . . . ?
C01X N00U C01Z N00Y -176.8(3) . . . . ?
C01X N00U C01Z C02Y 6.4(4) . . . . ?
C01X C01L C02N C025 -175.8(2) . . . . ?
C01Y N00Q C023 O009 -10.4(4) . . . . ?
C01Y N00Q C023 C02B 170.3(2) . . . . ?
C01Y N00S C01T N00W -177.7(2) . . . . ?
C01Y N00S C01T C01S 2.3(3) . . . . ?
C01Y C021 C02Q C01S -0.7(4) . . . . ?
C01Z N00U C01X O006 7.6(5) . . . . ?
C01Z N00U C01X C01L -170.5(2) . . . . ?
C01Z N00Y C028 N010 178.9(2) . . . . ?
C01Z N00Y C028 C036 0.5(4) . . . . ?
C01Z C02Y C03E C036 1.0(4) . . . . ?
C020 C01N C01R N00E -0.9(4) . . . . ?
C020 C01N C01R N00H -178.5(2) . . . . ?
C020 C01N C025 O004 0.1(4) . . . . ?
C020 C01N C025 C02N 178.6(2) . . . . ?
C022 N012 C02D C01P 177.4(2) . . . . ?
C022 N012 C02D C02F -0.6(4) . . . . ?
C022 C02H C02T C02F 1.1(4) . . . . ?
C023 N00Q C01Y N00S -172.2(2) . . . . ?
C023 N00Q C01Y C021 6.5(4) . . . . ?
C023 C02B C037 C02V 177.7(2) . . . . ?
C024 O003 C03N C03G 172.2(2) . . . . ?
C024 C027 C02L N00R 1.1(4) . . . . ?
C024 C027 C02L C030 -179.5(2) . . . . ?
C024 C027 C02Z C03I -179.3(3) . . . . ?
C025 O004 C041 C04K -168.1(2) . . . . ?
C025 C01N C01R N00E 176.8(2) . . . . ?
C025 C01N C01R N00H -0.8(4) . . . . ?
C025 C01N C020 C031 -175.7(2) . . . . ?
C026 N015 C038 C03X -1.0(4) . . . . ?
C026 N015 C038 C1_1 174.9(4) . . . . ?
C026 N015 C038 C1_3 -176.2(9) . . . . ?
C027 C024 C02S C02I 0.7(4) . . . . ?
C027 C02L C030 N01G 178.3(2) . . . . ?
C027 C02L C030 C047 -1.5(4) . . . . ?
C027 C02Z C03I C047 -0.6(4) . . . . ?
C028 N00Y C01Z N00U -176.1(2) . . . . ?
C028 N00Y C01Z C02Y 0.7(4) . . . . ?
C028 N010 C02M C03D -179.9(2) . . . . ?
C028 N010 C02M C03Z 0.9(4) . . . . ?
C028 C036 C03E C02Y 0.1(4) . . . . ?
C028 C036 C042 O00F -178.5(3) . . . . ?
C028 C036 C042 C03Z 1.8(4) . . . . ?
C029 N00X C02U N011 176.7(3) . . . . ?
C029 N00X C02U C03C -4.4(5) . . . . ?
C029 C02I C02S C024 -178.1(2) . . . . ?
C02A C01K C01Q N00O 175.2(2) . . . . ?
C02A C01K C01Q C035 -5.3(4) . . . . ?
C02A C02O C03A C035 -3.2(4) . . . . ?
C02B N00Z C034 N013 -178.0(2) . . . . ?
C02B N00Z C034 C033 1.6(4) . . . . ?
C02C N017 C03B N014 -5.9(4) . . . . ?
C02C N017 C03B C04H 173.1(3) . . . . ?
C02C C02G C03H C02R -179.9(2) . . . . ?
C02D N012 C022 C02H 1.9(4) . . . . ?
C02D N012 C022 C4_2 -179.2(2) . . . . ?
C02D N012 C022 C4_5 -151.2(8) . . . . ?
C02D C02F C02T C02H 0.2(4) . . . . ?
C02E O00C C052 C04A -177.4(2) . . . . ?
C02E C035 C03A C02O -179.0(3) . . . . ?
C02G N00W C01T N00S -178.4(2) . . . . ?
C02G N00W C01T C01S 1.6(3) . . . . ?
C02H C022 C4_2 S1_2 163.5(2) . . . . ?
C02H C022 C4_2 C3_2 -16.5(6) . . . . ?
C02H C022 C4_5 S1_5 -168.7(7) . . . . ?
C02H C022 C4_5 C3_5 54.0(15) . . . . ?
C02I N00R C02L C027 0.8(4) . . . . ?
C02I N00R C02L C030 -178.6(2) . . . . ?
C02J N00V C03O C048 179.3(3) . . . . ?
C02J N00V C03O C04Q -4.6(4) . . . . ?
C02J C04D C051 O01I 175.5(3) . . . . ?
C02J C04D C051 C04Q -3.9(5) . . . . ?
C02K C01U C03S O00T -13.6(4) . . . . ?
C02K C01U C03S N019 167.0(2) . . . . ?
C02K C02E C035 C01Q -1.8(4) . . . . ?
C02K C02E C035 C03A 179.0(3) . . . . ?
C02L N00R C02I C029 177.4(2) . . . . ?
C02L N00R C02I C02S -2.1(4) . . . . ?
C02L C027 C02Z C03I -0.6(4) . . . . ?
C02L C030 C047 C03I 0.4(4) . . . . ?
C02M N010 C028 N00Y -178.0(2) . . . . ?
C02M N010 C028 C036 0.5(4) . . . . ?
C02M C03Z C042 O00F 179.8(3) . . . . ?
C02M C03Z C042 C036 -0.5(5) . . . . ?
C02N C01L C01X O006 2.5(4) . . . . ?
C02N C01L C01X N00U -179.3(2) . . . . ?
C02P C033 C034 N00Z 179.8(3) . . . . ?
C02P C033 C034 N013 -0.6(4) . . . . ?
C02Q C01S C01T N00S -2.2(4) . . . . ?
C02Q C01S C01T N00W 177.7(2) . . . . ?
C02Q C01S C02R O00D 1.4(4) . . . . ?
C02Q C01S C02R C03H -178.4(2) . . . . ?
C02R O00D C045 C05J -73.4(4) . . . . ?
C02R C01S C01T N00S 176.7(2) . . . . ?
C02R C01S C01T N00W -3.3(4) . . . . ?
C02R C01S C02Q C021 -177.5(2) . . . . ?
C02S C024 C027 C02L -1.8(4) . . . . ?
C02S C024 C027 C02Z 177.0(2) . . . . ?
C02U N00X C029 O00A 0.5(5) . . . . ?
C02U N00X C029 C02I -178.0(2) . . . . ?
C02U N011 C03R N016 179.8(2) . . . . ?
C02U N011 C03R C04E -1.8(4) . . . . ?
C02U C03C C04C C04E -1.1(5) . . . . ?
C02V O00B C03V C043 -179.3(2) . . . . ?
C02V C033 C034 N00Z -2.0(4) . . . . ?
C02V C033 C034 N013 177.6(2) . . . . ?
C02W N013 C034 N00Z 179.5(2) . . . . ?
C02W N013 C034 C033 -0.1(4) . . . . ?
C02W N01D C03M O00I 3.1(5) . . . . ?
C02W N01D C03M C026 -176.1(3) . . . . ?
C02X N019 C03S O00T 2.1(5) . . . . ?
C02X N019 C03S C01U -178.5(2) . . . . ?
C02X C039 C049 C044 -178.8(3) . . . . ?
C02X C039 C049 C055 1.9(4) . . . . ?
C02X C03W C050 C055 -0.3(5) . . . . ?
C02Z C027 C02L N00R -177.8(2) . . . . ?
C02Z C027 C02L C030 1.6(4) . . . . ?
C02Z C03I C047 C030 0.7(5) . . . . ?
C030 N01G C05O O04W -2.7(8) . . . . ?
C030 N01G C05O C05F 178.8(3) . . . . ?
C032 N014 C03B N017 177.9(2) . . . . ?
C032 N014 C03B C04H -1.0(4) . . . . ?
C032 N01B C040 O01E 0.3(5) . . . . ?
C032 N01B C040 C03P -177.8(3) . . . . ?
C033 C02P C03L C02W 0.1(4) . . . . ?
C033 C02V C037 C02B 0.9(4) . . . . ?
C034 N00Z C02B C023 -179.0(2) . . . . ?
C034 N00Z C02B C037 0.0(4) . . . . ?
C034 N013 C02W N01D -178.7(2) . . . . ?
C034 N013 C02W C03L 0.8(4) . . . . ?
C035 C02E C02K C01U -0.9(4) . . . . ?
C037 C02V C033 C02P 178.7(3) . . . . ?
C037 C02V C033 C034 0.6(4) . . . . ?
C038 N015 C026 C03M 179.5(3) . . . . ?
C038 N015 C026 C04B -0.5(4) . . . . ?
C038 C03X C03Y C04B -1.0(5) . . . . ?
C038 C1_1 C2_1 C3_1 176.5(6) . . . . ?
C038 C1_3 C2_3 C3_3 -167(2) . . . . ?
C039 N018 C03P C040 176.9(2) . . . . ?
C039 N018 C03P C04I -0.8(4) . . . . ?
C039 C02X C03W C050 0.0(4) . . . . ?
C039 C049 C055 C050 -2.2(5) . . . . ?
C03B N014 C032 N01B -179.2(2) . . . . ?
C03B N014 C032 C04V 0.2(4) . . . . ?
C03B N017 C02C O008 -1.4(5) . . . . ?
C03B N017 C02C C02G 179.5(2) . . . . ?
C03B C04H C04U C04V -0.6(5) . . . . ?
C03C C04C C04E C03R -1.1(5) . . . . ?
C03D N016 C03R N011 -19.6(4) . . . . ?
C03D N016 C03R C04E 162.0(3) . . . . ?
C03D C02M C03Z C042 179.9(3) . . . . ?
C03E C036 C042 O00F -1.4(4) . . . . ?
C03E C036 C042 C03Z 179.0(3) . . . . ?
C03L C02P C033 C02V -177.5(3) . . . . ?
C03L C02P C033 C034 0.6(4) . . . . ?
C03M N01D C02W N013 177.7(3) . . . . ?
C03M N01D C02W C03L -1.7(5) . . . . ?
C03M C026 C04B C03Y -178.9(3) . . . . ?
C03N O003 C024 C027 176.0(2) . . . . ?
C03N O003 C024 C02S -3.4(4) . . . . ?
C03O N00V C02J C01W 179.3(2) . . . . ?
C03O N00V C02J C04D 0.4(4) . . . . ?
C03O C048 C05E C05S 2.2(6) . . . . ?
C03O C04Q C051 O01I -179.3(3) . . . . ?
C03O C04Q C051 C04D 0.2(5) . . . . ?
C03O C04Q C05G C05S -0.7(7) . . . . ?
C03P N018 C039 C02X 179.2(2) . . . . ?
C03P N018 C039 C049 -1.3(4) . . . . ?
C03R N011 C02U N00X 178.3(2) . . . . ?
C03R N011 C02U C03C -0.6(4) . . . . ?
C03R N016 C03D O00G -1.4(5) . . . . ?
C03R N016 C03D C02M 179.9(3) . . . . ?
C03S N019 C02X C039 176.1(3) . . . . ?
C03S N019 C02X C03W -3.9(4) . . . . ?
C03S C01U C02K C02E -177.1(2) . . . . ?
C03V O00B C02V C033 175.7(2) . . . . ?
C03V O00B C02V C037 -3.8(4) . . . . ?
C03W C02X C039 N018 178.7(3) . . . . ?
C03W C02X C039 C049 -0.8(4) . . . . ?
C03W C050 C055 C049 1.4(5) . . . . ?
C03X C038 C1_1 S1_1 161.2(3) . . . . ?
C03X C038 C1_1 C2_1 -15.6(8) . . . . ?
C03X C038 C1_3 S1_3 -152.5(9) . . . . ?
C03X C038 C1_3 C2_3 15.5(14) . . . . ?
C03X C03Y C04B C026 -0.3(5) . . . . ?
C03Z C02M C03D O00G -8.7(4) . . . . ?
C03Z C02M C03D N016 170.1(3) . . . . ?
C040 N01B C032 N014 179.7(3) . . . . ?
C040 N01B C032 C04V 0.3(5) . . . . ?
C040 C03P C04I C044 -175.3(3) . . . . ?
C041 O004 C025 C01N 171.9(2) . . . . ?
C041 O004 C025 C02N -6.5(4) . . . . ?
C042 O00F C05D C05T -178.2(4) . . . . ?
C042 C036 C03E C02Y -177.1(3) . . . . ?
C044 O00M C057 C05H -177.7(3) . . . . ?
C044 C049 C055 C050 178.6(3) . . . . ?
C045 O00D C02R C01S 173.4(2) . . . . ?
C045 O00D C02R C03H -6.8(4) . . . . ?
C048 C03O C04Q C051 -179.4(3) . . . . ?
C048 C03O C04Q C05G 2.4(5) . . . . ?
C048 C05E C05S C05G -0.4(7) . . . . ?
C049 C044 C04I C03P -1.8(4) . . . . ?
C04B C026 C03M O00I -6.3(4) . . . . ?
C04B C026 C03M N01D 172.8(3) . . . . ?
C04F C04O C04P C04Y -175.9(3) . . . . ?
C04F C04O C04P C059 2.7(4) . . . . ?
C04F C04R C04Z C059 2.4(5) . . . . ?
C04G C04A C052 O00C 61.9(3) . . . . ?
C04H C04U C04V C032 -0.1(5) . . . . ?
C04I C03P C040 N01B 161.8(3) . . . . ?
C04I C03P C040 O01E -16.3(4) . . . . ?
C04I C044 C049 C039 0.0(4) . . . . ?
C04I C044 C049 C055 179.2(3) . . . . ?
C04J N01J C054 C04X 167.1(3) . . . . ?
C04J N01J C054 C05L -14.6(5) . . . . ?
C04J C04N C04T C04Y -175.1(3) . . . . ?
C04L C05B C06B C069 12.0(8) . . . . ?
C04L C05B C3_1 C2_1 -132.4(5) . . . . ?
C04L C05B C3_1 C4_1 43.0(8) . . . . ?
C04L C05B C3_3 C2_3 -171.4(16) . . . . ?
C04L C05B C3_3 C5_3 33.1(17) . . . . ?
C04L C05P C06U C069 -8.1(15) . . . . ?
C04L C2_2 C3_2 C4_2 178.7(6) . . . . ?
C04L C2_5 C3_5 C4_5 139.3(16) . . . . ?
C04M C03G C03N O003 179.5(2) . . . . ?
C04N N01M C04O C04F 176.9(3) . . . . ?
C04N N01M C04O C04P -4.2(4) . . . . ?
C04N C04T C04Y O01C 176.4(3) . . . . ?
C04N C04T C04Y C04P -3.1(5) . . . . ?
C04O N01M C04N C04J 178.8(3) . . . . ?
C04O N01M C04N C04T -0.8(5) . . . . ?
C04O C04F C04R C04Z -0.6(5) . . . . ?
C04O C04P C04Y O01C 179.1(3) . . . . ?
C04O C04P C04Y C04T -1.3(5) . . . . ?
C04O C04P C059 C04Z -0.9(5) . . . . ?
C04Q C03O C048 N01A 174.2(3) . . . . ?
C04Q C03O C048 C05E -3.2(5) . . . . ?
C04Q C05G C05S C05E -0.4(8) . . . . ?
C04R C04F C04O N01M 177.0(3) . . . . ?
C04R C04F C04O C04P -1.9(4) . . . . ?
C04R C04Z C059 C04P -1.7(5) . . . . ?
O04S C061 C066 C05F 178.7(5) . . . . ?
O04S C06S C073 C5 -54.8(7) . . . . ?
O04S C06S C073 C16 -177.4(6) . . . . ?
C04X N01O C05F C05O -177.6(4) . . . . ?
C04X N01O C05F C066 0.3(6) . . . . ?
C04X C054 C05L C05V 0.0(6) . . . . ?
C04X C05K C05X C05V 1.3(7) . . . . ?
C04X C05K C061 O04S -179.7(5) . . . . ?
C04X C05K C061 C066 1.9(8) . . . . ?
C04Y O01C C065 C06D -176.1(4) . . . . ?
C04Y C04P C059 C04Z 177.6(3) . . . . ?
C051 O01I C05R C06C -170.2(4) . . . . ?
C051 C04Q C05G C05S -178.8(4) . . . . ?
C052 O00C C02E C02K 3.0(4) . . . . ?
C052 O00C C02E C035 -177.0(2) . . . . ?
C054 N01J C04J O01F 0.0(6) . . . . ?
C054 N01J C04J C04N -178.7(3) . . . . ?
C054 C04X C05K C05X -0.9(6) . . . . ?
C054 C04X C05K C061 -178.7(4) . . . . ?
C054 C05L C05V C05X 0.4(7) . . . . ?
C057 O00M C044 C049 176.1(3) . . . . ?
C057 O00M C044 C04I -3.1(4) . . . . ?
C059 C04P C04Y O01C 0.6(5) . . . . ?
C059 C04P C04Y C04T -179.8(3) . . . . ?
C05A C04A C052 O00C -174.5(3) . . . . ?
C05B C04L C05P C06U -3.3(9) . . . . ?
C05B C04L C2_2 C1_2 57.8(8) . . . . ?
C05B C04L C2_2 C3_2 -135.9(6) . . . . ?
C05B C04L C2_5 C1_5 9.8(18) . . . . ?
C05B C04L C2_5 C3_5 -128.7(12) . . . . ?
C05B C3_1 C4_1 C05I 7.4(8) . . . . ?
C05B C3_1 C4_1 S1_1 -174.6(4) . . . . ?
C05B C3_3 C5_3 C51 -22.3(18) . . . . ?
C05B C3_3 C5_3 S1_3 172.0(10) . . . . ?
C05C C03G C03N O003 54.0(3) . . . . ?
C05D O00F C042 C036 172.0(3) . . . . ?
C05D O00F C042 C03Z -8.3(5) . . . . ?
C05F N01O C04X C054 177.6(3) . . . . ?
C05F N01O C04X C05K -1.6(5) . . . . ?
C05G C04Q C051 O01I -1.1(6) . . . . ?
C05G C04Q C051 C04D 178.3(4) . . . . ?
C05K C04X C054 N01J 178.7(3) . . . . ?
C05K C04X C054 C05L 0.3(5) . . . . ?
C05K C061 C066 C05F -3.1(8) . . . . ?
C05L C05V C05X C05K -1.1(8) . . . . ?
O05M N01H C04F C04O 152.4(4) . . . . ?
O05M N01H C04F C04R -30.6(5) . . . . ?
C05O N01G C030 C02L 164.1(4) . . . . ?
C05O N01G C030 C047 -16.2(5) . . . . ?
C05O C05F C066 C061 -179.8(5) . . . . ?
C05P C04L C05B C06B 0.4(7) . . . . ?
C05P C04L C05B C3_1 -171.3(5) . . . . ?
C05P C04L C05B C3_3 164.9(8) . . . . ?
C05P C04L C2_2 C1_2 -126.1(6) . . . . ?
C05P C04L C2_2 C3_2 40.3(8) . . . . ?
C05P C04L C2_5 C1_5 -164.2(11) . . . . ?
C05P C04L C2_5 C3_5 57.3(13) . . . . ?
O05Q N01H C04F C04O -36.0(4) . . . . ?
O05Q N01H C04F C04R 141.0(3) . . . . ?
C05R O01I C051 C04D 2.0(6) . . . . ?
C05R O01I C051 C04Q -178.6(4) . . . . ?
C05U C1_2 C2_2 C04L -6.2(10) . . . . ?
C05U C1_2 C2_2 C3_2 -174.6(5) . . . . ?
C05X C05K C061 O04S 2.6(8) . . . . ?
C05X C05K C061 C066 -175.7(5) . . . . ?
C061 O04S C06S C073 -80.3(7) . . . . ?
C061 C05K C05X C05V 179.0(5) . . . . ?
C065 O01C C04Y C04P -176.0(3) . . . . ?
C065 O01C C04Y C04T 4.4(5) . . . . ?
C066 C05F C05O N01G 172.3(4) . . . . ?
C066 C05F C05O O04W -6.2(7) . . . . ?
C06B C05B C3_1 C2_1 55.3(7) . . . . ?
C06B C05B C3_1 C4_1 -129.3(5) . . . . ?
C06B C05B C3_3 C2_3 -7(2) . . . . ?
C06B C05B C3_3 C5_3 -162.1(11) . . . . ?
C06B C069 C06U C05P 22.0(16) . . . . ?
O06E N01H C04F C04O 33.4(5) . . . . ?
O06E N01H C04F C04R -149.5(4) . . . . ?
C06S O04S C061 C05K -173.0(6) . . . . ?
C06S O04S C061 C066 5.2(10) . . . . ?
C06U C069 C06B C05B -22.9(11) . . . . ?
O1 N01H C04F C04O -158.0(5) . . . . ?
O1 N01H C04F C04R 19.0(6) . . . . ?
C58 C1_5 C2_5 C04L 50.5(15) . . . . ?
C58 C1_5 C2_5 C3_5 -171.6(12) . . . . ?
S1_1 C1_1 C2_1 C3_1 -0.4(6) . . . . ?
C1_1 C038 C03X C03Y -174.0(4) . . . . ?
C1_1 S1_1 C4_1 C05I 177.1(4) . . . . ?
C1_1 S1_1 C4_1 C3_1 -1.1(4) . . . . ?
C1_1 C2_1 C3_1 C05B 175.7(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.4(7) . . . . ?
C2_1 C3_1 C4_1 C05I -176.9(5) . . . . ?
C2_1 C3_1 C4_1 S1_1 1.1(5) . . . . ?
C3_1 C05B C06B C069 -175.4(5) . . . . ?
C4_1 S1_1 C1_1 C038 -176.4(4) . . . . ?
C4_1 S1_1 C1_1 C2_1 0.9(4) . . . . ?
S1_2 C1_2 C2_2 C04L 179.0(4) . . . . ?
S1_2 C1_2 C2_2 C3_2 10.6(5) . . . . ?
C1_2 S1_2 C4_2 C022 177.6(3) . . . . ?
C1_2 S1_2 C4_2 C3_2 -2.4(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -13.1(6) . . . . ?
C2_2 C04L C05B C06B 176.4(5) . . . . ?
C2_2 C04L C05P C06U -179.6(7) . . . . ?
C2_2 C3_2 C4_2 C022 -170.5(4) . . . . ?
C2_2 C3_2 C4_2 S1_2 9.5(6) . . . . ?
C4_2 C022 C02H C02T 179.0(3) . . . . ?
C4_2 S1_2 C1_2 C05U 179.2(4) . . . . ?
C4_2 S1_2 C1_2 C2_2 -5.1(4) . . . . ?
S1_3 C1_3 C2_3 C3_3 2.5(13) . . . . ?
C1_3 C038 C03X C03Y 176.3(10) . . . . ?
C1_3 S1_3 C5_3 C51 -171.9(9) . . . . ?
C1_3 S1_3 C5_3 C3_3 -9.6(13) . . . . ?
C1_3 C2_3 C3_3 C05B -167.2(13) . . . . ?
C1_3 C2_3 C3_3 C5_3 -9(2) . . . . ?
C2_3 C3_3 C5_3 C51 178.0(12) . . . . ?
C2_3 C3_3 C5_3 S1_3 12(2) . . . . ?
C3_3 C05B C06B C069 -152.2(9) . . . . ?
C5_3 S1_3 C1_3 C038 173.2(14) . . . . ?
C5_3 S1_3 C1_3 C2_3 4.0(8) . . . . ?
S1_5 C1_5 C2_5 C04L -130.8(13) . . . . ?
S1_5 C1_5 C2_5 C3_5 7.1(13) . . . . ?
C1_5 S1_5 C4_5 C022 -135.8(12) . . . . ?
C1_5 S1_5 C4_5 C3_5 3.4(12) . . . . ?
C1_5 C2_5 C3_5 C4_5 -4.7(19) . . . . ?
C2_5 C04L C05B C06B -173.3(9) . . . . ?
C2_5 C04L C05P C06U 170.8(10) . . . . ?
C2_5 C3_5 C4_5 C022 137.5(16) . . . . ?
C2_5 C3_5 C4_5 S1_5 0.0(19) . . . . ?
C4_5 C022 C02H C02T 149.5(8) . . . . ?
C4_5 S1_5 C1_5 C58 172.1(11) . . . . ?
C4_5 S1_5 C1_5 C2_5 -5.9(8) . . . . ?
