#------------------------------------------------------------------------------
#$Date: 2019-06-12 12:01:12 +0300 (Wed, 12 Jun 2019) $
#$Revision: 215887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551369.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_1551369
loop_
_publ_author_name
'Joseph M. Rogers'
'Sunbum Kwon'
'Simon J. Dawson'
'Pradeep K. Mandal'
'Hiroaki Suga'
'Ivan Huc'
_publ_section_title
;
 Ribosomal synthesis and folding of peptide-helical aromatic foldamer
 hybrids
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              405
_journal_page_last               412
_journal_paper_doi               10.1038/s41557-018-0007-x
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety
'0.8(Br), C73.5 H82 N18.5 O18 S, C70.75 H78 N17.75 O18 S, 33.5(O)'
_chemical_formula_sum            'C144.25 H160 Br0.8 N36.25 O69.5 S2'
_chemical_formula_weight         3641.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                106.247(2)
_cell_angle_beta                 106.538(2)
_cell_angle_gamma                101.356(2)
_cell_formula_units_Z            2
_cell_length_a                   19.8457(4)
_cell_length_b                   23.3538(6)
_cell_length_c                   27.1601(5)
_cell_measurement_reflns_used    38283
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.5800
_cell_measurement_theta_min      1.8210
_cell_volume                     11049.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku PILATUS 200K'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            126472
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        61.694
_diffrn_reflns_theta_max         61.694
_diffrn_reflns_theta_min         1.817
_diffrn_source                   'Rigaku FRX'
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       prism
_exptl_crystal_F_000             3790
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00080(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.689
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2401
_refine_ls_number_reflns         33165
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.694
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.1355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3964
_refine_ls_wR_factor_ref         0.4202
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23492
_reflns_number_total             33165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            41557_2018_7_MOESM3_ESM.cif
_cod_data_source_block           macrocycle_peptide_foldamer
_cod_original_cell_volume        11049.9(4)
_cod_original_formula_sum        'C144.25 H160 Br0.80 N36.25 O69.50 S2'
_cod_database_code               1551369
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N41-C5AA
 1.45 with sigma of 0.02
 C05N-C03V
 1.54 with sigma of 0.02
 C2AA-C05N
 1.54 with sigma of 0.02
 C2AA-C1AA
 1.54 with sigma of 0.02
 C31-C06O
 1.54 with sigma of 0.02
 C06B-C05U
 1.54 with sigma of 0.02
 N05T-C05U
 1.36 with sigma of 0.02
 N05T-C31
 1.36 with sigma of 0.02
 O02K-C045
 1.21 with sigma of 0.02
 O00S-C02Q
 1.21 with sigma of 0.02
 O01N-C04B
 1.21 with sigma of 0.02
 O04T-C05U
 1.21 with sigma of 0.02
 C04A-C03V
 1.54 with sigma of 0.02
 C06A-C05J
 1.54 with sigma of 0.02
 C4-C06A
 1.54 with sigma of 0.02
 C05X-C05C
 1.54 with sigma of 0.02
 C06L-C05X
 1.54 with sigma of 0.02
 C49-C0AA
 1.54 with sigma of 0.02
 C49-C4
 1.54 with sigma of 0.02
 C4AA-C06L
 1.54 with sigma of 0.02
 C060-C04B
 1.54 with sigma of 0.02
 C045-C044
 1.54 with sigma of 0.02
 C05C-C044
 1.54 with sigma of 0.02
 O068-C06O
 1.21 with sigma of 0.02
 C2BA-C0BA
 1.54 with sigma of 0.02
 N2-C0BA
 1.43 with sigma of 0.02
 O05A-C05P
 1.43 with sigma of 0.02
 O03C-C05P
 1.21 with sigma of 0.02
 C064-C05D
 1.54 with sigma of 0.02
 C1-C05D
 1.54 with sigma of 0.02
 C03I-C035
 1.54 with sigma of 0.02
 C03B-C035
 1.54 with sigma of 0.02
 C05W-C05H
 1.54 with sigma of 0.02
 C7-C05W
 1.54 with sigma of 0.02
 N4AA-C0AA
 1.47 with sigma of 0.02
 N1-C3
 1.47 with sigma of 0.02
 N069-C06E
 1.47 with sigma of 0.02
 N12-C4AA
 1.47 with sigma of 0.02
 N01L-C03L
 1.47 with sigma of 0.02
 N1BA-C2BA
 1.47 with sigma of 0.02
 N06K-C06O
 1.47 with sigma of 0.02
 O6AA-C1
 1.21 with sigma of 0.02
 C7-C54
 1.54 with sigma of 0.02
 C5AA-C54
 1.54 with sigma of 0.02
 O9AA-C2BA
 1.21 with sigma of 0.02
3. Rigid bond restraints
 C03K, C04F, C04M, C04Y, C04Z, C05I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C05C, C05X, C06L, C044
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1AA, C2AA, C3, C03V, C05N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C0AA, C4, C05J, C06A, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C04L, C05H, C05W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C05H, C05W, C7, C5AA, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N04E \\sim C05J \\sim C06B \\sim C50 \\sim C051: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
O068 \\sim N05T \\sim N06K \\sim C05U \\sim C06B \\sim C06O \\sim C31: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C0AA \\sim C4 \\sim C05J \\sim C06A \\sim C49: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
N1 \\sim C1AA \\sim C2AA \\sim C3 \\sim C03V \\sim C05N: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C05H \\sim C05W \\sim C7 \\sim C5AA \\sim C54: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
O2 \\sim O8AA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O05V \\sim O041 \\sim C063: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C05J) \\sim Ueq, Uanis(C06A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(O6) \\sim Ueq, Uanis(O25W) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O3AA) \\sim Ueq, Uanis(O0BA) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O05A) \\sim Ueq, Uanis(O03C) \\sim Ueq, Uanis(C05P) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: Br00(0.8) S1(0.5) S2(0.5) C4AA(0.5) H4AA(0.5) H4AB(0.5) H04E(0.5)
 H05E(0.5) H05H(0.5) H05I(0.5) H06E(0.5) H06F(0.5) H06G(0.5) H06H(0.5)
 H06I(0.5) H06J(0.5) H06K(0.5) H06L(0.5) H06M(0.5) H06N(0.5) S1Q(0.5) S3(0.5)
 N4AA(0.25) H4AC(0.25) H4AD(0.25) C0AA(0.25) H0AA(0.25) H0AB(0.25) C4(0.5)
 H4A(0.5) H4B(0.5) H42A(0.5) H42B(0.5) H42C(0.5) H42D(0.5) C49(0.5) H49A(0.5)
 H49B(0.5) H50A(0.5) H50B(0.5) H50C(0.5) H50D(0.5) O0AA(0.75) O1(0.75) O3(0.5)
 O4(0.5) O6(0.5) O16W(0.5) O20W(0.25) O23W(0.25) O25W(0.5) O30W(0.5) O31W(0.5)
 O36W(0.5) O7(0.25) O5AA(0.25) O2BA(0.5) C7(0.5) H7A(0.5) H7B(0.5) O4AA(0.5)
 C5AA(0.5) H5AA(0.5) H5AB(0.5) C54(0.5) H54A(0.5) H54B(0.5) O3AA(0.5) N12(0.5)
 H12A(0.5) H12B(0.5) O8AA(0.5) O0BA(0.5) O1BA(0.5) N41(0.5) H41A(0.5) H41B(0.5)
6.a Ternary CH refined with riding coordinates:
 C03A(H03A), C05D(H05D), C024(H024), C034(H034), C044(H044), C03V(H03V),
 C05H(H05L), C05J(H05N), C06B(H06S), C035(H035)
6.b Secondary CH2 refined with riding coordinates:
 C01P(H01C,H01D), C02F(H02A,H02B), C02H(H02C,H02D), C02T(H02E,H02F), C03L(H03B,
 H03C), C03R(H03D,H03F), C4AA(H4AA,H4AB), C04C(H04A,H04B), C04R(H04C,H04D),
 C04X(H04E,H04F), C05C(H05B,H05C), C05X(H05E,H05F), C05Y(H05H,H05I), C06E(H06C,
 H06D), C06L(H06E,H06F), C032(H03G,H03H), C049(H04G,H04J), C057(H05J,H05K),
 C060(H06G,H06H), C060(H06I,H06J), C064(H06K,H06L), C064(H06M,H06N), C0AA(H0AA,
 H0AB), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C02U(H02H,H02J), C3(H3A,H3B),
 C03I(H03I,H03K), C4(H4A,H4B), C04K(H04N,H04O), C04N(H04Q,H04R), C04V(H04W,
 H04X), C05N(H05P,H05Q), C05W(H05S,H05U), C06A(H06Q,H06R), C31(H31A,H31B),
 C42(H42A,H42B), C42(H42C,H42D), C043(H04,H), C49(H49A,H49B), C50(H50A,H50B),
 C50(H50C,H50D), C0BA(H0BA,H0BB), C7(H7A,H7B), C5AA(H5AA,H5AB), C54(H54A,H54B)
6.c Aromatic/amide H refined with riding coordinates:
 N00H(H00H), N00J(H00J), N00U(H00U), N00W(H00W), N00Y(H00Y), N00Z(H00Z),
 N01K(H01K), N01R(H01R), N01Z(H01Z), N00L(H00L), C01X(H01X), C02I(H02I),
 C02Z(H02Z), C03E(H03E), C03J(H03J), C03T(H03T), C03Z(H03Z), C04H(H04H),
 C04I(H04I), C04S(H04S), C05G(H05G), C05O(H05O), C05R(H05R), C027(H027),
 C033(H033), C037(H037), C038(H038), C054(H054), C056(H056), N00I(H00I),
 N00X(H00X), N01V(H01V), N02B(H02G), N03Q(H03Q), N03X(H03X), N04E(H04K),
 N05T(H05T), N010(H010), N012(H012), N014(H014), C02Y(H02Y), C03N(H03N),
 C03P(H03P), C03S(H03S), C03U(H03U), C03Y(H03Y), C04F(H04L), C04J(H04M),
 C04M(H04P), C04O(H04T), C04P(H04U), C04Q(H04V), C04Y(H04Y), C04Z(H04Z),
 C05I(H05M), C022(H022), C031(H031), C050(H050), C052(H052), N2(H2)
6.d Tetrahedral OH refined with riding coordinates:
 O01U(H01U), O05A(H05A), O05V(H05V), O047(H047)
6.e X=CH2 refined with riding coordinates:
 N01L(H01A,H01B), N069(H06A,H06B), N1(H1A,H1B), N4AA(H4AC,H4AD), N06K(H06O,
 H06P), N1BA(H1BA,H1BB), N12(H12A,H12B), N41(H41A,H41B)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br00 Br -0.50631(5) -1.68004(5) -1.85687(3) 0.0911(3) Uani 0.8 1 d . . P . .
S1 S -0.03988(17) -0.88830(14) -0.95049(14) 0.0750(8) Uani 0.5 1 d . . P A -1
S2 S -0.0108(3) -0.8013(2) -0.92302(17) 0.1052(11) Uani 0.5 1 d . . P A 1
O00D O 0.43699(19) -0.6342(2) -1.04790(17) 0.0794(11) Uani 1 1 d . . . . .
O00G O 0.28805(19) -0.71567(19) -1.04975(16) 0.0738(10) Uani 1 1 d . . . . .
O00S O 0.2433(2) -0.7895(2) -0.97502(19) 0.0869(12) Uani 1 1 d D . . . .
O01H O -0.2001(3) -0.3555(3) -1.2440(2) 0.1048(15) Uani 1 1 d . . . . .
O01N O 0.0145(3) -0.8205(3) -1.0255(3) 0.1179(19) Uani 1 1 d D . . . .
O01U O -0.1046(3) -0.2711(4) -1.2067(2) 0.1187(19) Uani 1 1 d . . . . .
H01U H -0.102592 -0.263627 -1.234107 0.178 Uiso 1 1 calc R . . . .
O02K O 0.1978(3) -0.9209(3) -0.9637(3) 0.150(3) Uani 1 1 d D . . . .
O003 O 0.23705(17) -0.52822(17) -0.99563(14) 0.0655(9) Uani 1 1 d . . . . .
O03C O 0.2191(3) -0.2090(3) -0.9722(4) 0.157(3) Uani 1 1 d D U . . .
O004 O 0.1578(2) -0.3978(2) -1.11647(16) 0.0707(10) Uani 1 1 d . . . . .
O005 O 0.2186(2) -0.5912(2) -1.14350(17) 0.0737(10) Uani 1 1 d . . . . .
O05A O 0.3295(4) -0.2081(3) -0.9246(6) 0.269(8) Uani 1 1 d D U . . .
H05A H 0.353729 -0.232617 -0.927761 0.404 Uiso 1 1 calc R . . . .
O007 O -0.1127(2) -0.4273(3) -1.22410(16) 0.0836(13) Uani 1 1 d . . . . .
O008 O -0.20997(19) -0.58171(19) -1.15057(15) 0.0746(10) Uani 1 1 d . . . . .
O009 O 0.1606(2) -0.32781(18) -0.98988(19) 0.0812(11) Uani 1 1 d . . . . .
O017 O -0.1132(2) -0.7664(3) -1.26215(18) 0.1030(15) Uani 1 1 d . . . . .
N00E N 0.0548(2) -0.51963(19) -1.04757(15) 0.0545(9) Uani 1 1 d . . . . .
N00H N -0.0899(2) -0.5657(2) -1.10025(16) 0.0570(10) Uani 1 1 d . . . . .
H00H H -0.059496 -0.585622 -1.090493 0.068 Uiso 1 1 calc R . . . .
N00J N 0.1279(2) -0.6023(2) -1.04970(17) 0.0612(10) Uani 1 1 d . . . . .
H00J H 0.081094 -0.609392 -1.064088 0.073 Uiso 1 1 calc R . . . .
N00P N 0.0507(2) -0.6953(2) -1.14434(18) 0.0665(11) Uani 1 1 d . . . . .
N00T N 0.0133(2) -0.5427(3) -1.18380(17) 0.0651(12) Uani 1 1 d . . . . .
N00U N 0.3321(2) -0.5307(2) -1.0812(2) 0.0688(12) Uani 1 1 d . . . . .
H00U H 0.355591 -0.496118 -1.053855 0.083 Uiso 1 1 calc R . . . .
N00W N -0.0462(2) -0.6638(3) -1.21256(18) 0.0712(12) Uani 1 1 d . . . . .
H00W H -0.005069 -0.640737 -1.186623 0.085 Uiso 1 1 calc R . . . .
N00Y N 0.3699(2) -0.7352(2) -0.98590(18) 0.0650(11) Uani 1 1 d . . . . .
H00Y H 0.408821 -0.720410 -0.956601 0.078 Uiso 1 1 calc R . . . .
N00Z N 0.3652(2) -0.5913(2) -1.00743(18) 0.0636(11) Uani 1 1 d . . . . .
H00Z H 0.341898 -0.563952 -1.003566 0.076 Uiso 1 1 calc R . . . .
N01F N -0.1151(2) -0.6863(2) -1.1143(2) 0.0711(12) Uani 1 1 d . . . . .
N01K N -0.0843(3) -0.7867(2) -1.0475(3) 0.0862(15) Uani 1 1 d . . . . .
H01K H -0.124296 -0.783471 -1.042197 0.103 Uiso 1 1 calc R . . . .
N01L N 0.3258(3) -0.4375(3) -0.7753(2) 0.0961(17) Uani 1 1 d D . . . .
H01A H 0.283816 -0.462384 -0.781142 0.115 Uiso 1 1 calc R . . . .
H01B H 0.342553 -0.401346 -0.749551 0.115 Uiso 1 1 calc R . . . .
C01P C 0.2389(2) -0.4812(3) -1.1037(2) 0.0657(14) Uani 1 1 d . . . . .
H01C H 0.254125 -0.457738 -1.064706 0.079 Uiso 1 1 calc R . . . .
H01D H 0.262413 -0.455115 -1.119973 0.079 Uiso 1 1 calc R . . . .
N01R N 0.1011(3) -0.8825(2) -0.9708(2) 0.0869(15) Uani 1 1 d . . . . .
H01R H 0.067906 -0.871470 -0.990878 0.104 Uiso 1 1 calc R . . . .
N01Z N 0.2170(3) -0.8756(3) -1.0468(3) 0.0930(16) Uani 1 1 d . . . . .
H01Z H 0.231000 -0.895397 -1.072001 0.112 Uiso 1 1 calc R . . . .
N069 N 0.6419(6) -0.8571(5) -0.9270(4) 0.177(4) Uani 1 1 d D . . . .
H06A H 0.631752 -0.865505 -0.900598 0.212 Uiso 1 1 calc R . . . .
H06B H 0.684168 -0.856794 -0.929634 0.212 Uiso 1 1 calc R . . . .
N00L N 0.1590(2) -0.4981(2) -1.12948(18) 0.0644(11) Uani 1 1 d . . . . .
H00L H 0.133038 -0.536665 -1.141808 0.077 Uiso 1 1 calc R . . . .
C01C C -0.0609(3) -0.5018(3) -1.08175(18) 0.0573(12) Uani 1 1 d . . . . .
C01D C 0.1687(2) -0.5446(3) -1.0207(2) 0.0555(12) Uani 1 1 d . . . . .
C01G C 0.1279(2) -0.4961(3) -1.02137(19) 0.0558(12) Uani 1 1 d . . . . .
C01I C 0.0173(3) -0.4771(2) -1.0528(2) 0.0570(12) Uani 1 1 d . . . . .
C01J C 0.1256(3) -0.4543(4) -1.1342(2) 0.0688(16) Uani 1 1 d . . . . .
C01M C 0.0430(3) -0.4816(3) -1.1672(2) 0.0656(15) Uani 1 1 d . . . . .
C01T C 0.0517(3) -0.4106(3) -1.0319(2) 0.0600(12) Uani 1 1 d . . . . .
C01X C 0.1665(3) -0.4332(3) -0.9992(2) 0.0641(13) Uani 1 1 d . . . . .
H01X H 0.217155 -0.420093 -0.980395 0.077 Uiso 1 1 calc R . . . .
C01Y C -0.1591(3) -0.6010(3) -1.1313(2) 0.0641(13) Uani 1 1 d . . . . .
C02C C 0.3939(3) -0.6015(3) -1.0465(2) 0.0714(15) Uani 1 1 d . . . . .
C02D C -0.0922(3) -0.6316(3) -1.2353(2) 0.0725(16) Uani 1 1 d . . . . .
C02E C 0.1295(3) -0.3903(2) -1.0052(2) 0.0627(13) Uani 1 1 d . . . . .
C02F C 0.3368(3) -0.6091(3) -0.9297(2) 0.0653(13) Uani 1 1 d . . . . .
H02A H 0.335617 -0.638439 -0.910566 0.078 Uiso 1 1 calc R . . . .
H02B H 0.286307 -0.612349 -0.949510 0.078 Uiso 1 1 calc R . . . .
C02G C -0.0689(3) -0.4626(4) -1.2104(2) 0.0732(17) Uani 1 1 d . . . . .
C02H C 0.1567(3) -0.6549(3) -1.0590(2) 0.0638(13) Uani 1 1 d . . . . .
H02C H 0.164307 -0.668366 -1.027676 0.077 Uiso 1 1 calc R . . . .
H02D H 0.203842 -0.642618 -1.063083 0.077 Uiso 1 1 calc R . . . .
C02I C -0.0670(3) -0.3962(3) -1.0679(2) 0.0666(14) Uani 1 1 d . . . . .
H02I H -0.095385 -0.369452 -1.072472 0.080 Uiso 1 1 calc R . . . .
C02J C -0.0592(3) -0.5658(3) -1.2162(2) 0.0674(15) Uani 1 1 d . . . . .
C02Q C 0.2619(4) -0.8219(3) -1.0096(3) 0.0759(15) Uani 1 1 d D . . . .
C02S C -0.1712(3) -0.6697(3) -1.1424(3) 0.0761(15) Uani 1 1 d . . . . .
C02T C 0.3754(3) -0.5423(3) -0.8870(2) 0.0673(14) Uani 1 1 d . . . . .
H02E H 0.423103 -0.540725 -0.863138 0.081 Uiso 1 1 calc R . . . .
H02F H 0.383606 -0.513532 -0.905922 0.081 Uiso 1 1 calc R . . . .
C02V C -0.1027(3) -0.5280(4) -1.2324(2) 0.0716(16) Uani 1 1 d . . . . .
C02W C 0.0019(3) -0.7421(3) -1.1898(2) 0.0751(15) Uani 1 1 d . . . . .
C02Z C 0.0050(3) -0.4390(3) -1.1783(2) 0.0727(16) Uani 1 1 d . . . . .
H02Z H 0.029026 -0.396305 -1.164450 0.087 Uiso 1 1 calc R . . . .
C03A C 0.3373(3) -0.8029(3) -1.0126(3) 0.0751(15) Uani 1 1 d . . . . .
H03A H 0.333115 -0.815407 -1.051191 0.090 Uiso 1 1 calc R . . . .
C03E C 0.1109(3) -0.7687(3) -1.1222(3) 0.0766(16) Uani 1 1 d . . . . .
H03E H 0.149190 -0.776174 -1.098287 0.092 Uiso 1 1 calc R . . . .
C03G C -0.0584(3) -0.7260(4) -1.2262(3) 0.0837(18) Uani 1 1 d . . . . .
C03J C 0.0612(4) -0.8166(3) -1.1697(3) 0.0901(19) Uani 1 1 d . . . . .
H03J H 0.065070 -0.856955 -1.177917 0.108 Uiso 1 1 calc R . . . .
C03L C 0.3698(3) -0.4572(3) -0.8101(3) 0.0869(18) Uani 1 1 d D . . . .
H03B H 0.378306 -0.427692 -0.828283 0.104 Uiso 1 1 calc R . . . .
H03C H 0.417401 -0.456417 -0.786635 0.104 Uiso 1 1 calc R . . . .
C03R C -0.0778(4) -0.3610(4) -1.2017(3) 0.091(2) Uani 1 1 d . . . . .
H03D H -0.037519 -0.350975 -1.214408 0.110 Uiso 1 1 calc R . . . .
H03F H -0.057677 -0.346929 -1.161874 0.110 Uiso 1 1 calc R . . . .
C03T C -0.1758(3) -0.5566(5) -1.2694(2) 0.0828(19) Uani 1 1 d . . . . .
H03T H -0.204603 -0.532253 -1.280533 0.099 Uiso 1 1 calc R . . . .
C03W C -0.1248(3) -0.7454(3) -1.1187(3) 0.0853(18) Uani 1 1 d . . . . .
C03Z C 0.0055(4) -0.8032(4) -1.2046(3) 0.0909(19) Uani 1 1 d . . . . .
H03Z H -0.028459 -0.834150 -1.236929 0.109 Uiso 1 1 calc R . . . .
C4AA C 0.0248(12) -1.079(2) -1.2449(8) 0.27(2) Uani 0.5 1 d D . P . .
H4AA H 0.043519 -1.041001 -1.250749 0.320 Uiso 0.5 1 calc R . P . .
H4AB H 0.058369 -1.102767 -1.251839 0.320 Uiso 0.5 1 calc R . P . .
C04B C -0.0424(4) -0.8130(4) -1.0200(4) 0.102(2) Uani 1 1 d D . . . .
C04C C 0.4346(3) -0.5528(4) -1.1100(3) 0.0843(18) Uani 1 1 d . . . . .
H04A H 0.467226 -0.513321 -1.082001 0.101 Uiso 1 1 calc R . . . .
H04B H 0.462712 -0.582351 -1.114020 0.101 Uiso 1 1 calc R . . . .
C04H C 0.3999(3) -0.4846(4) -1.1638(3) 0.098(2) Uani 1 1 d . . . . .
H04H H 0.419989 -0.451010 -1.130568 0.117 Uiso 1 1 calc R . . . .
C04I C 0.3678(4) -0.4753(5) -1.2117(4) 0.113(3) Uani 1 1 d . . . . .
H04I H 0.366768 -0.435295 -1.210621 0.136 Uiso 1 1 calc R . . . .
C04R C 0.2384(4) -0.3049(3) -0.9661(4) 0.106(2) Uani 1 1 d . . . . .
H04C H 0.259757 -0.326539 -0.990760 0.127 Uiso 1 1 calc R . . . .
H04D H 0.255468 -0.311864 -0.931756 0.127 Uiso 1 1 calc R . . . .
C04S C -0.2399(3) -0.7137(4) -1.1776(3) 0.096(2) Uani 1 1 d . . . . .
H04S H -0.277511 -0.701072 -1.196840 0.115 Uiso 1 1 calc R . . . .
C04X C 0.3863(4) -0.8356(3) -0.9830(4) 0.100(2) Uani 1 1 d . . . . .
H04E H 0.361088 -0.880156 -0.997100 0.120 Uiso 0.5 1 calc R . P . .
H04F H 0.394965 -0.819611 -0.944003 0.120 Uiso 1 1 calc R . . . .
C05C C 0.1101(5) -0.9708(4) -1.0841(4) 0.121(3) Uani 1 1 d D U . . .
H05B H 0.066917 -0.988829 -1.077247 0.146 Uiso 1 1 calc R . . . .
H05C H 0.145402 -0.993186 -1.075090 0.146 Uiso 1 1 calc R . . . .
C05D C 0.1022(5) -0.8802(4) -0.9173(3) 0.127(4) Uani 1 1 d D . . . .
H05D H 0.149119 -0.851015 -0.889675 0.153 Uiso 1 1 calc R . . . .
C05G C -0.2504(4) -0.7746(4) -1.1831(4) 0.121(3) Uani 1 1 d . . . . .
H05G H -0.296006 -0.803886 -1.205089 0.145 Uiso 1 1 calc R . . . .
C05O C 0.3363(5) -0.5258(6) -1.2626(4) 0.118(3) Uani 1 1 d . . . . .
H05O H 0.312190 -0.520622 -1.295112 0.142 Uiso 1 1 calc R . . . .
C05P C 0.2613(5) -0.2366(4) -0.9561(5) 0.147(4) Uani 1 1 d D U . . .
C05R C 0.3430(6) -0.5812(6) -1.2618(4) 0.135(3) Uani 1 1 d . . . . .
H05R H 0.325924 -0.614417 -1.295119 0.162 Uiso 1 1 calc R . . . .
C05X C 0.0879(6) -0.9805(5) -1.1453(4) 0.150(4) Uani 1 1 d D U . . .
H05E H 0.129354 -0.958473 -1.151901 0.180 Uiso 0.5 1 calc R . P . .
H05F H 0.047809 -0.963200 -1.155905 0.180 Uiso 1 1 calc R . . . .
C05Y C 0.5179(5) -0.8480(5) -0.9497(5) 0.147(4) Uani 1 1 d . . . . .
H05H H 0.531300 -0.821232 -0.911791 0.176 Uiso 0.5 1 calc R . P B 1
H05I H 0.495053 -0.890715 -0.953931 0.176 Uiso 0.5 1 calc R . P B 1
C06E C 0.5877(5) -0.8433(6) -0.9672(5) 0.144(4) Uani 1 1 d D . . . .
H06C H 0.575000 -0.873237 -1.003847 0.172 Uiso 1 1 calc R . . . .
H06D H 0.606972 -0.801646 -0.966965 0.172 Uiso 1 1 calc R . . . .
C06L C 0.0631(8) -1.0519(5) -1.1811(6) 0.175(5) Uani 1 1 d D U . . .
H06E H 0.106876 -1.065484 -1.172786 0.210 Uiso 0.5 1 calc R . P C -1
H06F H 0.030352 -1.073090 -1.166837 0.210 Uiso 0.5 1 calc R . P C -1
C020 C 0.2618(3) -0.5399(3) -1.1120(2) 0.0642(13) Uani 1 1 d . . . . .
C021 C 0.3414(3) -0.6965(3) -1.0055(2) 0.0623(13) Uani 1 1 d . . . . .
C023 C 0.1025(3) -0.7089(3) -1.1111(2) 0.0617(12) Uani 1 1 d . . . . .
C024 C 0.3741(3) -0.6275(3) -0.9709(2) 0.0617(12) Uani 1 1 d . . . . .
H024 H 0.426760 -0.618764 -0.950849 0.074 Uiso 1 1 calc R . . . .
C027 C -0.1012(3) -0.4597(3) -1.0885(2) 0.0642(14) Uani 1 1 d . . . . .
H027 H -0.151937 -0.475002 -1.107177 0.077 Uiso 1 1 calc R . . . .
C032 C 0.3312(3) -0.5216(3) -0.8525(2) 0.0730(15) Uani 1 1 d . . . . .
H03G H 0.283951 -0.522156 -0.876224 0.088 Uiso 1 1 calc R . . . .
H03H H 0.321923 -0.550944 -0.834239 0.088 Uiso 1 1 calc R . . . .
C033 C 0.0085(3) -0.3711(3) -1.0405(2) 0.0691(14) Uani 1 1 d . . . . .
H033 H 0.030420 -0.328123 -1.027784 0.083 Uiso 1 1 calc R . . . .
C034 C 0.3694(3) -0.5780(3) -1.0933(2) 0.0697(14) Uani 1 1 d . . . . .
H034 H 0.333809 -0.613816 -1.125115 0.084 Uiso 1 1 calc R . . . .
C037 C -0.1642(3) -0.6584(4) -1.2711(2) 0.0816(17) Uani 1 1 d . . . . .
H037 H -0.186493 -0.701362 -1.283573 0.098 Uiso 1 1 calc R . . . .
C038 C -0.2036(3) -0.6181(5) -1.2883(3) 0.089(2) Uani 1 1 d . . . . .
H038 H -0.251262 -0.636086 -1.314178 0.107 Uiso 1 1 calc R . . . .
C040 C -0.1335(5) -0.3276(5) -1.2196(3) 0.099(2) Uani 1 1 d . . . . .
C042 C 0.4025(3) -0.5440(4) -1.1646(4) 0.091(2) Uani 1 1 d . . . . .
C044 C 0.1434(3) -0.9032(3) -1.0469(3) 0.0884(18) Uani 1 1 d D U . . .
H044 H 0.110577 -0.879093 -1.057970 0.106 Uiso 1 1 calc R . . . .
C045 C 0.1511(4) -0.9018(4) -0.9897(4) 0.103(2) Uani 1 1 d D . . . .
C049 C -0.0634(3) -0.7629(3) -1.0872(3) 0.0875(18) Uani 1 1 d . . . . .
H04G H -0.051721 -0.794735 -1.112109 0.105 Uiso 1 1 calc R . . . .
H04J H -0.019945 -0.726672 -1.067970 0.105 Uiso 1 1 calc R . . . .
C054 C -0.1931(4) -0.7933(4) -1.1559(4) 0.125(3) Uani 1 1 d . . . . .
H054 H -0.198370 -0.835316 -1.161407 0.150 Uiso 1 1 calc R . . . .
C056 C 0.3742(5) -0.5924(6) -1.2136(4) 0.120(3) Uani 1 1 d . . . . .
H056 H 0.375586 -0.632435 -1.215110 0.144 Uiso 1 1 calc R . . . .
C057 C 0.4628(4) -0.8246(4) -0.9916(5) 0.121(3) Uani 1 1 d . . . . .
H05J H 0.484153 -0.780615 -0.984189 0.146 Uiso 1 1 calc R . . . .
H05K H 0.455621 -0.847975 -1.029361 0.146 Uiso 1 1 calc R . . . .
C060 C -0.0704(6) -0.8309(5) -0.9778(6) 0.146(4) Uani 1 1 d D . . . .
H06G H -0.123768 -0.846111 -0.994130 0.175 Uiso 0.5 1 calc R . P A -1
H06H H -0.057771 -0.792721 -0.946690 0.175 Uiso 0.5 1 calc R . P A -1
H06I H -0.113005 -0.816799 -0.976860 0.175 Uiso 0.5 1 calc R . P A 1
H06J H -0.085048 -0.875984 -0.987869 0.175 Uiso 0.5 1 calc R . P A 1
C064 C 0.0400(8) -0.8577(5) -0.9064(4) 0.145(4) Uani 1 1 d D . . . .
H06K H 0.052987 -0.813210 -0.899743 0.174 Uiso 0.5 1 calc R . P A -1
H06L H 0.038120 -0.862540 -0.872483 0.174 Uiso 0.5 1 calc R . P A -1
H06M H 0.055771 -0.843785 -0.866676 0.174 Uiso 0.5 1 calc R . P A 1
H06N H 0.000421 -0.896396 -0.919677 0.174 Uiso 0.5 1 calc R . P A 1
S1Q S -0.1931(3) -1.9370(3) -1.6993(2) 0.1278(16) Uani 0.5 1 d . . P D -1
S3 S -0.1925(3) -1.8913(3) -1.71500(19) 0.1209(14) Uani 0.5 1 d . . P D 1
O00A O -0.2591(2) -1.5428(2) -1.50639(16) 0.0783(11) Uani 1 1 d . . . . .
O00C O -0.0992(2) -1.3672(2) -1.33635(15) 0.0755(10) Uani 1 1 d . . . . .
O00F O -0.0629(2) -1.3304(2) -1.44528(18) 0.0838(12) Uani 1 1 d . . . . .
O00K O 0.1688(2) -1.3482(3) -1.24108(17) 0.0875(12) Uani 1 1 d . . . . .
O00M O 0.1777(2) -1.5397(2) -1.38069(16) 0.0864(12) Uani 1 1 d . . . . .
O00N O -0.0190(2) -1.7026(2) -1.33067(18) 0.0905(12) Uani 1 1 d . . . . .
O00Q O -0.5250(2) -1.6382(2) -1.5112(2) 0.0921(12) Uani 1 1 d . . . . .
O01A O -0.4169(3) -1.7239(3) -1.5350(2) 0.1051(15) Uani 1 1 d . . . . .
O01S O -0.4237(3) -1.8282(3) -1.6491(2) 0.1150(17) Uani 1 1 d . . . . .
O04G O -0.4529(4) -1.9748(3) -1.7014(4) 0.167(3) Uani 1 1 d . . . . .
O04T O -0.3569(5) -2.0695(5) -1.7282(4) 0.174(3) Uani 1 1 d D . . . .
O05B O -0.2056(4) -1.8412(6) -1.6010(3) 0.231(6) Uani 1 1 d . . . . .
O05V O 0.2488(5) -1.1883(5) -1.2120(6) 0.258(7) Uani 1 1 d . U . . .
H05V H 0.228576 -1.190147 -1.243559 0.387 Uiso 1 1 calc R . . . .
O006 O -0.28509(19) -1.5647(2) -1.39287(14) 0.0718(10) Uani 1 1 d . . . . .
O029 O -0.0505(4) -1.2109(3) -1.4150(3) 0.1193(17) Uani 1 1 d . . . . .
O041 O 0.2967(3) -1.2581(4) -1.1864(4) 0.182(4) Uani 1 1 d . U . . .
O047 O -0.1649(4) -1.2277(4) -1.4686(4) 0.170(3) Uani 1 1 d . . . . .
H047 H -0.200566 -1.258179 -1.488832 0.255 Uiso 1 1 calc R . . . .
O068 O -0.3592(6) -2.1495(5) -1.8604(5) 0.215(5) Uani 1 1 d D U . . .
N00I N -0.1599(2) -1.4686(2) -1.35982(16) 0.0661(11) Uani 1 1 d . . . . .
H00I H -0.157086 -1.505489 -1.362198 0.079 Uiso 1 1 calc R . . . .
N00O N -0.0294(2) -1.4926(3) -1.32258(17) 0.0683(12) Uani 1 1 d . . . . .
N00R N -0.0647(2) -1.5116(2) -1.45498(16) 0.0686(12) Uani 1 1 d . . . . .
N00X N 0.0592(2) -1.5413(3) -1.42137(17) 0.0720(13) Uani 1 1 d . . . . .
H00X H 0.014929 -1.566294 -1.437693 0.086 Uiso 1 1 calc R . . . .
N1 N -0.3906(6) -1.7125(7) -1.7621(7) 0.234(7) Uani 1 1 d D U . . .
H1A H -0.435610 -1.712100 -1.773030 0.280 Uiso 1 1 calc R . . . .
H1B H -0.377723 -1.742064 -1.780407 0.280 Uiso 1 1 calc R . . . .
N01B N 0.0127(3) -1.6642(3) -1.4547(2) 0.0800(14) Uani 1 1 d . . . . .
N01V N -0.4239(3) -1.6055(3) -1.5284(2) 0.0781(13) Uani 1 1 d . . . . .
H01V H -0.381804 -1.578143 -1.518040 0.094 Uiso 1 1 calc R . . . .
N02B N -0.0874(4) -1.7952(3) -1.5664(3) 0.0976(17) Uani 1 1 d . . . . .
H02G H -0.046068 -1.789402 -1.571392 0.117 Uiso 1 1 calc R . . . .
N03Q N -0.5154(3) -1.7656(3) -1.6145(3) 0.117(2) Uani 1 1 d . . . . .
H03Q H -0.545539 -1.759501 -1.640962 0.140 Uiso 1 1 calc R . . . .
N03X N -0.4348(4) -1.8843(3) -1.5960(3) 0.115(2) Uani 1 1 d . . . . .
H03X H -0.456494 -1.895039 -1.575297 0.138 Uiso 1 1 calc R . . . .
N4AA N -0.400(2) -2.1749(16) -1.5927(14) 0.139(10) Uiso 0.25 1 d D . P . .
H4AC H -0.354228 -2.162590 -1.571596 0.166 Uiso 0.25 1 calc R . P . .
H4AD H -0.423162 -2.214144 -1.608337 0.166 Uiso 0.25 1 calc R . P . .
N04E N -0.3308(5) -1.9367(4) -1.6790(4) 0.133(3) Uani 1 1 d . U . . .
H04K H -0.288836 -1.913670 -1.654083 0.160 Uiso 1 1 calc R . . . .
N05T N -0.4212(6) -2.0676(4) -1.8114(4) 0.157(3) Uani 1 1 d D U . . .
H05T H -0.427893 -2.043655 -1.830155 0.189 Uiso 1 1 calc R . . . .
N06K N -0.4517(7) -2.2459(7) -1.8807(5) 0.282(10) Uani 1 1 d D U . . .
H06O H -0.426014 -2.269628 -1.890244 0.339 Uiso 1 1 calc R . . . .
H06P H -0.495002 -2.262078 -1.881496 0.339 Uiso 1 1 calc R . . . .
N010 N -0.3597(2) -1.5103(2) -1.42517(18) 0.0737(12) Uani 1 1 d . . . . .
H010 H -0.359976 -1.477927 -1.434388 0.088 Uiso 1 1 calc R . . . .
N012 N -0.0341(3) -1.6110(3) -1.33928(18) 0.0759(13) Uani 1 1 d . . . . .
H012 H -0.067774 -1.596594 -1.354466 0.091 Uiso 1 1 calc R . . . .
N014 N -0.1882(2) -1.6047(2) -1.48764(19) 0.0727(12) Uani 1 1 d . . . . .
H014 H -0.143923 -1.606947 -1.477194 0.087 Uiso 1 1 calc R . . . .
N019 N -0.1562(3) -1.6713(2) -1.42528(19) 0.0737(12) Uani 1 1 d . . . . .
C0AA C -0.438(2) -2.1288(13) -1.6021(16) 0.23(2) Uani 0.25 1 d D U P . .
H0AA H -0.479805 -2.134929 -1.590699 0.279 Uiso 0.25 1 calc R . P . .
H0AB H -0.456123 -2.136586 -1.641217 0.279 Uiso 0.25 1 calc R . P . .
C1AA C -0.3537(7) -1.6087(8) -1.6777(8) 0.212(6) Uani 1 1 d D U . . .
H1AA H -0.371441 -1.587055 -1.702002 0.255 Uiso 1 1 calc R . . . .
H1AB H -0.306477 -1.580578 -1.650859 0.255 Uiso 1 1 calc R . . . .
C01O C -0.0010(3) -1.4643(3) -1.43506(19) 0.0625(13) Uani 1 1 d . . . . .
C02A C -0.1274(3) -1.4994(3) -1.47266(19) 0.0651(14) Uani 1 1 d . . . . .
C2AA C -0.4071(6) -1.6119(9) -1.6446(7) 0.207(5) Uani 1 1 d D U . . .
H2AA H -0.398946 -1.569681 -1.620511 0.249 Uiso 1 1 calc R . . . .
H2AB H -0.457360 -1.626403 -1.670654 0.249 Uiso 1 1 calc R . . . .
C02L C -0.1967(3) -1.5521(3) -1.4912(2) 0.0712(15) Uani 1 1 d . . . . .
C02M C 0.0665(3) -1.4778(3) -1.4156(2) 0.0700(15) Uani 1 1 d . . . . .
C02N C -0.0678(3) -1.3913(3) -1.4512(2) 0.0697(15) Uani 1 1 d . . . . .
C02O C 0.0018(3) -1.4029(3) -1.4318(2) 0.0725(16) Uani 1 1 d . . . . .
C02P C -0.0272(3) -1.4336(3) -1.31664(19) 0.0662(14) Uani 1 1 d . . . . .
C02R C 0.1031(3) -1.3939(4) -1.2672(2) 0.0790(17) Uani 1 1 d . . . . .
C02U C -0.2312(3) -1.4587(3) -1.3794(2) 0.0694(14) Uani 1 1 d . . . . .
H02H H -0.233137 -1.442177 -1.408609 0.083 Uiso 1 1 calc R . . . .
H02J H -0.236472 -1.427713 -1.349561 0.083 Uiso 1 1 calc R . . . .
C02X C 0.1033(3) -1.4555(3) -1.2712(2) 0.0731(16) Uani 1 1 d . . . . .
C02Y C 0.1638(3) -1.5307(4) -1.2529(2) 0.0844(19) Uani 1 1 d . . . . .
H02Y H 0.206278 -1.539685 -1.236304 0.101 Uiso 1 1 calc R . . . .
C3 C -0.3359(8) -1.6627(9) -1.7124(7) 0.219(6) Uani 1 1 d D U . . .
H3A H -0.296872 -1.644179 -1.723251 0.263 Uiso 1 1 calc R . . . .
H3B H -0.314582 -1.683045 -1.688008 0.263 Uiso 1 1 calc R . . . .
C03B C -0.4625(3) -1.6022(3) -1.4956(2) 0.0791(16) Uani 1 1 d D . . . .
C03F C -0.0561(3) -1.6741(4) -1.3518(2) 0.0783(16) Uani 1 1 d . . . . .
C03H C 0.0817(4) -1.6358(4) -1.4191(2) 0.0839(19) Uani 1 1 d . . . . .
C03I C -0.4844(3) -1.5174(3) -1.4273(2) 0.0841(18) Uani 1 1 d D . . . .
H03I H -0.480790 -1.485430 -1.443685 0.101 Uiso 1 1 calc R . . . .
H03K H -0.534069 -1.545986 -1.445804 0.101 Uiso 1 1 calc R . . . .
C03K C -0.4720(3) -1.4869(4) -1.3677(3) 0.0831(17) Uani 1 1 d . U . . .
C03M C -0.1308(3) -1.7060(3) -1.3947(2) 0.0780(16) Uani 1 1 d . . . . .
C03N C 0.1338(3) -1.3704(4) -1.3910(2) 0.0820(18) Uani 1 1 d . . . . .
H03N H 0.179031 -1.339499 -1.376199 0.098 Uiso 1 1 calc R . . . .
C03O C 0.0337(3) -1.5655(3) -1.3060(2) 0.0735(16) Uani 1 1 d . . . . .
C03P C 0.1679(3) -1.4711(4) -1.2488(2) 0.0782(17) Uani 1 1 d . . . . .
H03P H 0.213271 -1.440219 -1.231208 0.094 Uiso 1 1 calc R . . . .
C03S C 0.1326(3) -1.4314(3) -1.3940(2) 0.0741(16) Uani 1 1 d . . . . .
H03S H 0.176417 -1.440588 -1.381363 0.089 Uiso 1 1 calc R . . . .
C03U C 0.0698(3) -1.3545(4) -1.4093(3) 0.0835(17) Uani 1 1 d . . . . .
H03U H 0.071454 -1.313679 -1.406909 0.100 Uiso 1 1 calc R . . . .
C03V C -0.4532(3) -1.6558(4) -1.5821(3) 0.0914(19) Uani 1 1 d D U . . .
H03V H -0.501519 -1.654796 -1.603612 0.110 Uiso 1 1 calc R . . . .
C03Y C 0.0971(3) -1.5801(4) -1.2816(2) 0.0797(17) Uani 1 1 d . . . . .
H03Y H 0.095320 -1.620949 -1.284157 0.096 Uiso 1 1 calc R . . . .
C4 C -0.4171(15) -2.0216(9) -1.6071(10) 0.194(9) Uani 0.5 1 d D U P . .
H4A H -0.468009 -2.023655 -1.612152 0.233 Uiso 0.5 1 calc R . P . .
H4B H -0.412680 -2.036566 -1.642788 0.233 Uiso 0.5 1 calc R . P . .
C04A C -0.4601(4) -1.7177(4) -1.5742(3) 0.105(2) Uani 1 1 d D . . . .
C04D C -0.0138(4) -1.7263(4) -1.4716(3) 0.093(2) Uani 1 1 d . . . . .
C04F C -0.4277(4) -1.4261(4) -1.3389(3) 0.0975(19) Uani 1 1 d . U . . .
H04L H -0.405222 -1.403643 -1.356344 0.117 Uiso 1 1 calc R . . . .
C04J C -0.2653(4) -1.7584(4) -1.4760(3) 0.0940(19) Uani 1 1 d . . . . .
H04M H -0.311577 -1.775765 -1.503762 0.113 Uiso 1 1 calc R . . . .
C04K C -0.0889(4) -1.7571(4) -1.5152(3) 0.103(2) Uani 1 1 d . . . . .
H04N H -0.119316 -1.783008 -1.502452 0.123 Uiso 1 1 calc R . . . .
H04O H -0.111438 -1.725200 -1.521284 0.123 Uiso 1 1 calc R . . . .
C04L C -0.4554(4) -1.8470(4) -1.6198(4) 0.102(2) Uani 1 1 d . U . . .
C04M C -0.5055(4) -1.5204(5) -1.3414(3) 0.110(2) Uani 1 1 d . U . . .
H04P H -0.534671 -1.561795 -1.360124 0.133 Uiso 1 1 calc R . . . .
C04N C -0.1299(4) -1.3153(4) -1.4614(3) 0.093(2) Uani 1 1 d . . . . .
H04Q H -0.161192 -1.329183 -1.442733 0.111 Uiso 1 1 calc R . . . .
H04R H -0.156014 -1.336027 -1.500732 0.111 Uiso 1 1 calc R . . . .
C04O C 0.1257(4) -1.6700(5) -1.3965(3) 0.102(2) Uani 1 1 d . . . . .
H04T H 0.172902 -1.649544 -1.370332 0.123 Uiso 1 1 calc R . . . .
C04P C 0.0980(6) -1.7325(6) -1.4137(4) 0.119(3) Uani 1 1 d . . . . .
H04U H 0.126506 -1.755532 -1.399654 0.143 Uiso 1 1 calc R . . . .
C04Q C -0.1700(4) -1.7644(4) -1.4038(3) 0.095(2) Uani 1 1 d . . . . .
H04V H -0.151286 -1.786829 -1.382718 0.113 Uiso 1 1 calc R . . . .
C04V C 0.1669(4) -1.2868(4) -1.2386(3) 0.104(2) Uani 1 1 d . . . . .
H04W H 0.137897 -1.272677 -1.217086 0.125 Uiso 1 1 calc R . . . .
H04X H 0.144747 -1.286684 -1.275315 0.125 Uiso 1 1 calc R . . . .
C04W C -0.1117(6) -1.2458(5) -1.4465(5) 0.126(3) Uani 1 1 d . . . . .
C04Y C -0.4481(6) -1.4286(7) -1.2569(4) 0.140(4) Uani 1 1 d . U . . .
H04Y H -0.439497 -1.409272 -1.219819 0.168 Uiso 1 1 calc R . . . .
C04Z C -0.4937(5) -1.4894(7) -1.2850(4) 0.138(3) Uani 1 1 d . U . . .
H04Z H -0.516900 -1.510260 -1.266908 0.165 Uiso 1 1 calc R . . . .
C05H C -0.5232(4) -1.8289(4) -1.6123(4) 0.115(3) Uani 1 1 d D U . . .
H05L H -0.523770 -1.827834 -1.576090 0.138 Uiso 1 1 calc R . . . .
C05I C -0.4165(6) -1.3979(5) -1.2828(3) 0.127(3) Uani 1 1 d . U . . .
H05M H -0.386333 -1.356901 -1.263596 0.152 Uiso 1 1 calc R . . . .
C05J C -0.3727(5) -1.9096(5) -1.6041(5) 0.129(3) Uani 1 1 d D U . . .
H05N H -0.326912 -1.875011 -1.588882 0.155 Uiso 1 1 calc R . . . .
C05N C -0.4011(4) -1.6496(5) -1.6129(3) 0.129(3) Uani 1 1 d D U . . .
H05P H -0.351200 -1.633978 -1.586176 0.155 Uiso 1 1 calc R . . . .
H05Q H -0.407145 -1.691257 -1.636910 0.155 Uiso 1 1 calc R . . . .
C05U C -0.3733(6) -2.0400(5) -1.7577(5) 0.130(3) Uani 1 1 d D U . . .
C05W C -0.5945(5) -1.8771(5) -1.6570(5) 0.154(4) Uani 1 1 d D U . . .
H05S H -0.635677 -1.863113 -1.651700 0.185 Uiso 1 1 calc R . . . .
H05U H -0.593837 -1.876107 -1.692360 0.185 Uiso 1 1 calc R . . . .
C06A C -0.3648(8) -1.9543(6) -1.5724(6) 0.174(4) Uani 1 1 d D U . . .
H06Q H -0.375522 -1.938558 -1.539361 0.208 Uiso 1 1 calc R . . . .
H06R H -0.314268 -1.955447 -1.561322 0.208 Uiso 1 1 calc R . . . .
C06B C -0.3375(7) -1.9692(6) -1.7382(4) 0.150(4) Uani 1 1 d D U . . .
H06S H -0.366919 -1.951881 -1.762420 0.180 Uiso 1 1 calc R . . . .
C06O C -0.4210(6) -2.1766(7) -1.8627(5) 0.177(5) Uani 1 1 d D U . . .
C022 C -0.1317(3) -1.4394(3) -1.4727(2) 0.0690(15) Uani 1 1 d . . . . .
H022 H -0.176927 -1.433122 -1.487012 0.083 Uiso 1 1 calc R . . . .
C025 C 0.0355(3) -1.5033(3) -1.2994(2) 0.0676(15) Uani 1 1 d . . . . .
C026 C -0.2929(3) -1.5161(3) -1.3999(2) 0.0682(15) Uani 1 1 d . . . . .
C028 C -0.0984(3) -1.4200(3) -1.3381(2) 0.0679(15) Uani 1 1 d . . . . .
C030 C 0.1115(3) -1.5681(4) -1.4050(2) 0.0766(17) Uani 1 1 d . . . . .
C31 C -0.4617(8) -2.1341(5) -1.8396(6) 0.186(5) Uani 1 1 d D U . . .
H31A H -0.505210 -2.138171 -1.869528 0.224 Uiso 1 1 calc R . . . .
H31B H -0.478449 -2.149109 -1.813933 0.224 Uiso 1 1 calc R . . . .
C031 C 0.0366(3) -1.3833(3) -1.2902(2) 0.0717(15) Uani 1 1 d . . . . .
H031 H 0.035043 -1.343083 -1.287866 0.086 Uiso 1 1 calc R . . . .
C035 C -0.4296(3) -1.5537(3) -1.4376(2) 0.0780(16) Uani 1 1 d D . . . .
H035 H -0.422535 -1.576127 -1.411925 0.094 Uiso 1 1 calc R . . . .
C039 C -0.2214(3) -1.6979(3) -1.4655(3) 0.0805(17) Uani 1 1 d . . . . .
C42 C -0.1325(7) -1.8777(10) -1.6565(6) 0.251(11) Uani 1 1 d . . . . .
H42A H -0.120454 -1.850253 -1.675752 0.302 Uiso 0.5 1 calc R . P D -1
H42B H -0.088976 -1.889985 -1.642791 0.302 Uiso 0.5 1 calc R . P D -1
H42C H -0.130062 -1.917443 -1.652804 0.302 Uiso 0.5 1 calc R . P D 1
H42D H -0.084811 -1.856425 -1.655726 0.302 Uiso 0.5 1 calc R . P D 1
C043 C -0.2469(3) -1.6593(3) -1.4998(3) 0.0794(16) Uani 1 1 d . . . . .
H04 H -0.264048 -1.684517 -1.538507 0.095 Uiso 1 1 calc R . . . .
H H -0.287791 -1.646808 -1.492131 0.095 Uiso 1 1 calc R . . . .
C49 C -0.389(2) -2.0596(12) -1.5715(12) 0.244(14) Uani 0.5 1 d D U P . .
H49A H -0.393013 -2.043581 -1.535671 0.293 Uiso 0.5 1 calc R . P . .
H49B H -0.337918 -2.056438 -1.566178 0.293 Uiso 0.5 1 calc R . P . .
C50 C -0.2607(9) -1.9583(10) -1.7409(6) 0.271(11) Uani 1 1 d . U . . .
H50A H -0.261667 -1.998154 -1.765087 0.325 Uiso 0.5 1 calc R . P D -1
H50B H -0.258178 -1.930177 -1.761111 0.325 Uiso 0.5 1 calc R . P D -1
H50C H -0.268627 -1.974608 -1.779766 0.325 Uiso 0.5 1 calc R . P D 1
H50D H -0.239993 -1.986389 -1.725290 0.325 Uiso 0.5 1 calc R . P D 1
C050 C -0.2389(4) -1.7903(4) -1.4454(3) 0.105(2) Uani 1 1 d . . . . .
H050 H -0.267061 -1.830348 -1.451894 0.126 Uiso 1 1 calc R . . . .
C051 C -0.3900(7) -1.9447(5) -1.6674(5) 0.132(3) Uani 1 1 d . U . . .
C052 C 0.0264(6) -1.7635(4) -1.4527(4) 0.115(3) Uani 1 1 d . . . . .
H052 H 0.006668 -1.806737 -1.465230 0.138 Uiso 1 1 calc R . . . .
C061 C -0.1454(5) -1.8382(7) -1.6059(4) 0.184(6) Uani 1 1 d . . . . .
C063 C 0.2460(5) -1.2437(7) -1.2118(6) 0.167(5) Uani 1 1 d . U . . .
O0AA O 0.0449(6) -0.2371(5) -1.1755(5) 0.161(3) Uiso 0.75 1 d . . P E -1
O1 O -0.4309(2) -2.00105(16) -1.91825(17) 0.0451(9) Uani 0.75 1 d . . P F 1
O1AA O 0.2531(8) -0.6894(9) -0.8421(4) 0.271(7) Uani 1 1 d . . . . .
O2 O -0.2879(6) -2.0356(4) -1.8838(3) 0.133(3) Uani 1 1 d . U . G 1
O2AA O -0.4739(7) -1.8266(9) -1.7559(5) 0.280(7) Uani 1 1 d . . . . .
O3 O -0.2724(6) -1.3069(5) -1.3223(5) 0.116(3) Uani 0.5 1 d . . P H -1
O4 O 0.0506(9) -1.7857(7) -1.3110(6) 0.147(5) Uani 0.5 1 d . . P I 1
O4W O -0.3462(3) -1.3866(2) -1.4357(2) 0.1001(14) Uani 1 1 d . . . . .
O5 O -0.0274(8) -1.8325(8) -1.3569(8) 0.274(6) Uani 1 1 d . . . I -1
O05K O -0.5035(7) -1.9118(6) -1.5171(5) 0.229(5) Uani 1 1 d . . . . .
O05M O -0.6125(6) -2.0678(8) -1.5656(5) 0.253(6) Uani 1 1 d . . . J -1
O5W O -0.0065(4) -1.2469(3) -1.3194(3) 0.147(2) Uani 1 1 d . . . . .
O6 O 0.5953(9) -0.2639(8) -0.5099(10) 0.200(8) Uani 0.5 1 d . U P . .
O6W O 0.1958(5) -1.7101(4) -1.2195(3) 0.174(3) Uani 1 1 d . . . . .
O12W O 0.3774(3) -0.3164(3) -0.5790(2) 0.1146(16) Uani 1 1 d . . . . .
O13W O 0.3573(10) -0.2341(7) -0.6368(7) 0.283(7) Uani 1 1 d . . . . .
O14W O -0.3218(3) -1.4524(4) -1.5260(3) 0.135(2) Uani 1 1 d . . . . .
O15W O 0.7080(8) -0.2983(7) -0.5643(8) 0.293(8) Uani 1 1 d . . . . .
O16W O -0.2909(4) -1.4142(4) -1.6018(3) 0.080(2) Uani 0.5 1 d . . P . .
O17W O -0.2911(5) -1.7622(5) -1.6448(6) 0.227(5) Uani 1 1 d . . . . .
O20W O -0.1140(19) -1.9320(15) -1.5369(14) 0.163(10) Uiso 0.25 1 d . . P K 1
O23W O 0.7222(11) -1.0013(8) -1.0060(9) 0.098(6) Uani 0.25 1 d . . P . .
O25W O 0.7499(9) -0.8776(7) -0.9719(10) 0.202(9) Uani 0.5 1 d . U P L 1
O28W O 0.2828(4) -1.3316(5) -1.1246(4) 0.215(5) Uani 1 1 d . . . . .
O30W O 0.4170(11) -0.3493(15) -0.6727(9) 0.30(2) Uani 0.5 1 d . . P M 1
O31W O 0.4087(15) -0.3071(10) -0.7169(8) 0.242(12) Uani 0.5 1 d . . P M -1
O33W O -0.5951(5) -2.2828(5) -1.8720(5) 0.218(5) Uani 1 1 d . . . . .
O34W O -0.3943(6) -1.8721(6) -1.8133(5) 0.221(4) Uani 1 1 d . . . . .
O36W O 0.4078(4) -1.3290(4) -1.0648(4) 0.086(2) Uani 0.5 1 d . . P N 1
O37W O 0.4161(2) -1.4046(2) -1.0104(2) 0.0984(14) Uani 1 1 d . . . . .
O38W O 0.3505(2) -1.4107(2) -0.9340(2) 0.1018(14) Uani 1 1 d . . . . .
O45W O 0.2671(6) -1.7702(6) -1.1568(3) 0.216(5) Uani 1 1 d . . . . .
O50W O 0.1540(3) -0.7182(2) -0.9506(3) 0.131(2) Uani 1 1 d . . . . .
O51W O 0.2932(3) -0.5280(3) -0.72809(18) 0.1016(15) Uani 1 1 d . . . . .
O54W O 0.1256(5) -1.2857(4) -1.0994(5) 0.189(4) Uani 1 1 d . . . . .
O058 O -0.6210(5) -1.7446(4) -1.6986(4) 0.196(4) Uani 1 1 d . . . . .
O7 O 0.0362(10) -0.2121(9) -1.2093(7) 0.089(5) Uani 0.25 1 d . . P E 1
O5AA O -0.2126(13) -1.3144(10) -1.3630(9) 0.115(6) Uiso 0.25 1 d . U P O 1
O2BA O 0.1221(14) -1.1498(8) -1.2089(5) 0.213(10) Uani 0.5 1 d . . P P 1
O9AA O 0.1576(11) -1.0725(8) -0.8412(7) 0.43(2) Uani 1 1 d D . . . .
N1BA N 0.1889(8) -1.0302(6) -0.9083(6) 0.221(6) Uani 1 1 d D . . . .
H1BA H 0.235428 -1.025337 -0.898720 0.265 Uiso 1 1 calc R . . . .
H1BB H 0.166796 -1.020411 -0.935531 0.265 Uiso 1 1 calc R . . . .
C0BA C 0.0915(9) -1.0207(6) -0.8784(10) 0.258(11) Uani 1 1 d D . . . .
H0BA H 0.070567 -1.025121 -0.850966 0.310 Uiso 1 1 calc R . . . .
H0BB H 0.051881 -1.039217 -0.914044 0.310 Uiso 1 1 calc R . . . .
O6AA O 0.0505(6) -0.9914(4) -0.9513(6) 0.211(6) Uani 1 1 d D . . . .
C2BA C 0.1467(7) -1.0553(7) -0.8779(8) 0.247(13) Uani 1 1 d D . . . .
C1 C 0.0926(5) -0.9442(7) -0.9110(6) 0.175(7) Uani 1 1 d D . . . .
N2 N 0.1253(6) -0.9477(8) -0.8662(6) 0.275(10) Uani 1 1 d D . . . .
H2 H 0.157306 -0.918844 -0.836662 0.329 Uiso 1 1 calc R . . . .
C7 C -0.6102(13) -1.9448(9) -1.6607(11) 0.188(9) Uani 0.5 1 d D U P . .
H7A H -0.607149 -1.946336 -1.624835 0.225 Uiso 0.5 1 calc R . P . .
H7B H -0.572441 -1.961051 -1.670264 0.225 Uiso 0.5 1 calc R . P . .
O4AA O -0.1299(17) -1.9146(14) -1.4890(13) 0.263(11) Uiso 0.5 1 d . . P K -1
C5AA C -0.693(2) -2.0535(14) -1.7032(16) 0.292(19) Uani 0.5 1 d D U P . .
H5AA H -0.667876 -2.071739 -1.726158 0.351 Uiso 0.5 1 calc R . P . .
H5AB H -0.666547 -2.050125 -1.666096 0.351 Uiso 0.5 1 calc R . P . .
C54 C -0.6856(16) -1.9866(14) -1.7029(13) 0.243(14) Uani 0.5 1 d D U P . .
H54A H -0.689787 -1.985535 -1.739043 0.292 Uiso 0.5 1 calc R . P . .
H54B H -0.724274 -1.972099 -1.693077 0.292 Uiso 0.5 1 calc R . P . .
O3AA O -0.4549(13) -1.9964(12) -1.8843(10) 0.237(11) Uani 0.5 1 d . U P F -1
N12 N -0.034(2) -1.111(2) -1.3006(14) 0.36(2) Uiso 0.5 1 d D . P . .
H12A H -0.078833 -1.127135 -1.303733 0.429 Uiso 0.5 1 calc R . P . .
H12B H -0.023362 -1.114422 -1.329548 0.429 Uiso 0.5 1 calc R . P . .
O8AA O -0.2755(8) -2.0588(7) -1.8716(8) 0.122(5) Uani 0.5 1 d . U P G -1
O0BA O -0.3973(16) -1.9857(9) -1.9497(6) 0.226(10) Uani 0.5 1 d . U P F -1
O1BA O 0.3825(16) -1.3097(12) -1.0352(11) 0.235(10) Uiso 0.5 1 d . . P N -1
N41 N -0.766(2) -2.098(3) -1.721(3) 0.45(4) Uiso 0.5 1 d D . P . .
H41A H -0.804997 -2.087501 -1.731953 0.544 Uiso 0.5 1 calc R . P . .
H41B H -0.769655 -2.135706 -1.721386 0.544 Uiso 0.5 1 calc R . P . .
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'
Br Br -0.6763 1.2805 '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
H05Ha C05Y H05I 109.0 . .
S2a C060 S1 67.6(4) . .
C060 S1 S2 47.3(4) . .
C064 S1 S2 66.1(4) . .
C064 S1 C060 110.1(5) . .
S2a C060 C04B 108.9(7) . .
S2a C060 H06G 140.0 . .
C040 O01U H01U 109.5 . .
C05P O05A H05A 109.5 . .
C02G O007 C03R 115.7(5) . .
S2a C060 H06H 45.7 . .
S2a C060 H06I 109.9 . .
S2a C060 H06J 109.9 . .
C02E O009 C04R 117.1(4) . .
C01G N00E C01I 116.0(4) . .
H06Ia C060 H06J 108.3 . .
S2a C064 H06K 44.0 . .
S2a C064 H06L 110.3 . .
C01C N00H H00H 115.7 . .
C01Y N00H H00H 115.7 . .
C01Y N00H C01C 128.7(4) . .
C01D N00J H00J 118.1 . .
C01D N00J C02H 123.9(4) . .
S2a C064 H06M 102.6 . .
H06Ma C064 H06N 104.9 . .
S2a C064 H06N 102.6 . .
S3a S1Q C42 68.7(10) . .
C02H N00J H00J 118.1 . .
C023 N00P C02W 117.8(5) . .
C01M N00T C02J 116.4(5) . .
S3a S1Q C50 78.8(10) . .
S3a C42 H42A 63.9 . .
S3a C42 H42B 136.4 . .
C020 N00U H00U 119.3 . .
C020 N00U C034 121.4(5) . .
C034 N00U H00U 119.3 . .
C02D N00W H00W 115.8 . .
C03G N00W H00W 115.8 . .
C03G N00W C02D 128.3(5) . .
S3a C42 H42C 108.2 . .
S3a C42 H42D 108.2 . .
H42Ca C42 H42D 107.4 . .
S3a C50 H50A 126.4 . .
S3a C50 H50B 59.0 . .
S3a C50 H50C 105.2 . .
H50Ca C50 H50D 105.9 . .
S3a C50 H50D 105.2 . .
S1 S2a C064 49.4(4) . .
C03A N00Y H00Y 119.2 . .
C021 N00Y H00Y 119.2 . .
C021 N00Y C03A 121.6(5) . .
C02C N00Z H00Z 120.6 . .
C02C N00Z C024 118.8(4) . .
C024 N00Z H00Z 120.6 . .
C03W N01F C02S 119.4(5) . .
C04B N01K H01K 119.7 . .
C04B N01K C049 120.6(5) . .
C049 N01K H01K 119.7 . .
H01A N01L H01B 120.0 . .
C03L N01L H01A 120.0 . .
C03L N01L H01B 120.0 . .
H01C C01P H01D 108.3 . .
N00L C01P H01C 109.9 . .
N00L C01P H01D 109.9 . .
N00L C01P C020 109.1(5) . .
C020 C01P H01C 109.9 . .
C020 C01P H01D 109.9 . .
C05D N01R H01R 119.7 . .
C045 N01R H01R 119.7 . .
C045 N01R C05D 120.7(7) . .
C02Q N01Z H01Z 118.9 . .
C02Q N01Z C044 122.2(6) . .
C044 N01Z H01Z 118.9 . .
H06A N069 H06B 120.0 . .
C06E N069 H06A 120.0 . .
C06E N069 H06B 120.0 . .
C01P N00L H00L 119.6 . .
C01J N00L C01P 120.9(5) . .
C01J N00L H00L 119.6 . .
N00H C01C C01I 116.2(4) . .
N00H C01C C027 125.5(5) . .
C027 C01C C01I 118.3(5) . .
O003 C01D N00J 124.5(5) . .
O003 C01D C01G 120.5(5) . .
N00J C01D C01G 114.9(4) . .
N00E C01G C01D 114.7(5) . .
N00E C01G C01X 124.9(5) . .
C01X C01G C01D 120.2(4) . .
N00E C01I C01C 116.6(5) . .
N00E C01I C01T 124.0(4) . .
C01C C01I C01T 119.4(4) . .
O004 C01J N00L 124.3(5) . .
O004 C01J C01M 122.5(5) . .
N00L C01J C01M 113.1(6) . .
N00T C01M C01J 118.0(5) . .
N00T C01M C02Z 125.4(5) . .
C02Z C01M C01J 116.5(6) . .
C02E C01T C01I 115.6(4) . .
C033 C01T C01I 119.5(5) . .
C033 C01T C02E 124.8(5) . .
C01G C01X H01X 120.3 . .
C02E C01X C01G 119.4(5) . .
C02E C01X H01X 120.3 . .
O008 C01Y N00H 125.5(5) . .
O008 C01Y C02S 120.6(5) . .
N00H C01Y C02S 113.9(4) . .
O00D C02C N00Z 121.5(5) . .
O00D C02C C034 118.8(5) . .
N00Z C02C C034 119.6(4) . .
N00W C02D C02J 114.2(5) . .
C037 C02D N00W 125.4(7) . .
C037 C02D C02J 120.3(6) . .
O009 C02E C01T 114.0(5) . .
O009 C02E C01X 126.0(5) . .
C01X C02E C01T 119.9(5) . .
H02A C02F H02B 107.7 . .
C02T C02F H02A 108.8 . .
C02T C02F H02B 108.8 . .
C024 C02F H02A 108.8 . .
C024 C02F H02B 108.8 . .
C024 C02F C02T 113.6(4) . .
O007 C02G C02V 116.2(5) . .
O007 C02G C02Z 124.6(7) . .
C02Z C02G C02V 119.2(5) . .
N00J C02H H02C 109.7 . .
N00J C02H H02D 109.7 . .
N00J C02H C023 109.8(4) . .
H02C C02H H02D 108.2 . .
C023 C02H H02C 109.7 . .
C023 C02H H02D 109.7 . .
C027 C02I H02I 119.1 . .
C027 C02I C033 121.7(5) . .
C033 C02I H02I 119.1 . .
N00T C02J C02D 117.5(5) . .
N00T C02J C02V 123.4(6) . .
C02V C02J C02D 119.1(5) . .
O00S C02Q N01Z 122.0(6) . .
O00S C02Q C03A 122.6(6) . .
N01Z C02Q C03A 115.5(6) . .
N01F C02S C01Y 116.7(5) . .
N01F C02S C04S 122.3(6) . .
C04S C02S C01Y 120.9(5) . .
C02F C02T H02E 109.1 . .
C02F C02T H02F 109.1 . .
H02E C02T H02F 107.8 . .
C032 C02T C02F 112.5(4) . .
C032 C02T H02E 109.1 . .
C032 C02T H02F 109.1 . .
C02G C02V C02J 117.4(5) . .
C03T C02V C02G 123.2(6) . .
C03T C02V C02J 119.4(7) . .
N00P C02W C03G 117.0(6) . .
N00P C02W C03Z 123.4(5) . .
C03Z C02W C03G 119.6(6) . .
C01M C02Z H02Z 121.0 . .
C02G C02Z C01M 118.0(6) . .
C02G C02Z H02Z 121.0 . .
N00Y C03A C02Q 109.7(5) . .
N00Y C03A H03A 109.6 . .
N00Y C03A C04X 109.5(5) . .
C02Q C03A H03A 109.6 . .
C02Q C03A C04X 109.0(5) . .
C04X C03A H03A 109.6 . .
C03J C03E H03E 120.6 . .
C03J C03E C023 118.7(5) . .
C023 C03E H03E 120.6 . .
O017 C03G N00W 125.6(6) . .
O017 C03G C02W 121.9(7) . .
N00W C03G C02W 112.3(5) . .
C03E C03J H03J 120.6 . .
C03Z C03J C03E 118.7(6) . .
C03Z C03J H03J 120.6 . .
N01L C03L H03B 109.3 . .
N01L C03L H03C 109.3 . .
H03B C03L H03C 107.9 . .
C032 C03L N01L 111.7(5) . .
C032 C03L H03B 109.3 . .
C032 C03L H03C 109.3 . .
O007 C03R H03D 109.7 . .
O007 C03R H03F 109.7 . .
O007 C03R C040 109.8(7) . .
H03D C03R H03F 108.2 . .
C040 C03R H03D 109.7 . .
C040 C03R H03F 109.7 . .
C02V C03T H03T 120.1 . .
C038 C03T C02V 119.8(6) . .
C038 C03T H03T 120.1 . .
N01F C03W C049 119.1(5) . .
N01F C03W C054 121.0(6) . .
C054 C03W C049 119.9(6) . .
C02W C03Z H03Z 120.9 . .
C03J C03Z C02W 118.1(6) . .
C03J C03Z H03Z 120.9 . .
H4AA C4AA H4AB 103.4 . .
C06L C4AA H4AA 96.1 . .
C06L C4AA H4AB 96.1 . .
N12 C4AA H4AA 96.1 . .
N12 C4AA H4AB 96.1 . .
N12 C4AA C06L 160(3) . .
O01N C04B N01K 124.2(6) . .
O01N C04B C060 122.7(7) . .
N01K C04B C060 113.0(6) . .
H04A C04C H04B 108.5 . .
C034 C04C H04A 110.1 . .
C034 C04C H04B 110.1 . .
C042 C04C H04A 110.1 . .
C042 C04C H04B 110.1 . .
C042 C04C C034 107.8(4) . .
C04I C04H H04H 119.7 . .
C04I C04H C042 120.6(9) . .
C042 C04H H04H 119.7 . .
C04H C04I H04I 119.7 . .
C04H C04I C05O 120.6(9) . .
C05O C04I H04I 119.7 . .
O009 C04R H04C 110.0 . .
O009 C04R H04D 110.0 . .
O009 C04R C05P 108.5(6) . .
H04C C04R H04D 108.4 . .
C05P C04R H04C 110.0 . .
C05P C04R H04D 110.0 . .
C02S C04S H04S 120.6 . .
C05G C04S C02S 118.9(7) . .
C05G C04S H04S 120.6 . .
C03A C04X H04E 109.4 . .
C03A C04X H04F 109.4 . .
C03A C04X C057 111.2(6) . .
H04E C04X H04F 108.0 . .
C057 C04X H04E 109.4 . .
C057 C04X H04F 109.4 . .
H05B C05C H05C 107.7 . .
C05X C05C H05B 108.8 . .
C05X C05C H05C 108.8 . .
C044 C05C H05B 108.8 . .
C044 C05C H05C 108.8 . .
C044 C05C C05X 113.7(7) . .
N01R C05D H05D 109.1 . .
N01R C05D C064 109.9(7) . .
N01R C05D C1 112.9(9) . .
C064 C05D H05D 109.1 . .
C064 C05D C1 106.8(7) . .
C1 C05D H05D 109.1 . .
C04S C05G H05G 119.9 . .
C04S C05G C054 120.2(7) . .
C054 C05G H05G 119.9 . .
C04I C05O H05O 121.6 . .
C05R C05O C04I 116.7(9) . .
C05R C05O H05O 121.6 . .
O03C C05P O05A 122.4(9) . .
O03C C05P C04R 123.6(8) . .
O05A C05P C04R 113.8(8) . .
C05O C05R H05R 118.1 . .
C05O C05R C056 123.8(11) . .
C056 C05R H05R 118.1 . .
C05C C05X H05E 109.5 . .
C05C C05X H05F 109.5 . .
C05C C05X C06L 110.7(10) . .
H05E C05X H05F 108.1 . .
C06L C05X H05E 109.5 . .
C06L C05X H05F 109.5 . .
C06E C05Y H05H 110.9 . .
C06E C05Y H05I 110.9 . .
C06E C05Y C057 104.1(9) . .
C057 C05Y H05H 110.9 . .
C057 C05Y H05I 110.9 . .
N069 C06E C05Y 106.1(10) . .
N069 C06E H06C 110.5 . .
N069 C06E H06D 110.5 . .
C05Y C06E H06C 110.5 . .
C05Y C06E H06D 110.5 . .
H06C C06E H06D 108.7 . .
C4AA C06L C05X 124(2) . .
C4AA C06L H06E 106.3 . .
C4AA C06L H06F 106.3 . .
C05X C06L H06E 106.3 . .
C05X C06L H06F 106.3 . .
H06E C06L H06F 106.4 . .
O005 C020 N00U 124.4(5) . .
O005 C020 C01P 121.7(4) . .
N00U C020 C01P 114.0(5) . .
O00G C021 N00Y 121.6(5) . .
O00G C021 C024 121.2(5) . .
N00Y C021 C024 117.1(5) . .
N00P C023 C02H 116.9(5) . .
N00P C023 C03E 123.1(5) . .
C03E C023 C02H 120.0(4) . .
N00Z C024 C02F 110.3(4) . .
N00Z C024 C021 108.9(4) . .
N00Z C024 H024 108.9 . .
C02F C024 H024 108.9 . .
C021 C024 C02F 110.8(4) . .
C021 C024 H024 108.9 . .
C01C C027 H027 119.4 . .
C02I C027 C01C 121.2(5) . .
C02I C027 H027 119.4 . .
C02T C032 H03G 109.2 . .
C02T C032 H03H 109.2 . .
C03L C032 C02T 112.2(5) . .
C03L C032 H03G 109.2 . .
C03L C032 H03H 109.2 . .
H03G C032 H03H 107.9 . .
C01T C033 H033 120.1 . .
C02I C033 C01T 119.8(5) . .
C02I C033 H033 120.1 . .
N00U C034 C02C 112.8(5) . .
N00U C034 C04C 110.2(5) . .
N00U C034 H034 107.3 . .
C02C C034 C04C 111.7(4) . .
C02C C034 H034 107.3 . .
C04C C034 H034 107.3 . .
C02D C037 H037 121.1 . .
C02D C037 C038 117.8(7) . .
C038 C037 H037 121.1 . .
C03T C038 C037 123.5(6) . .
C03T C038 H038 118.3 . .
C037 C038 H038 118.3 . .
O01H C040 O01U 125.3(7) . .
O01H C040 C03R 122.3(10) . .
O01U C040 C03R 112.4(9) . .
C04H C042 C04C 118.7(8) . .
C056 C042 C04C 122.3(8) . .
C056 C042 C04H 119.0(7) . .
N01Z C044 C05C 112.2(6) . .
N01Z C044 H044 109.8 . .
N01Z C044 C045 108.6(6) . .
C05C C044 H044 109.8 . .
C045 C044 C05C 106.4(6) . .
C045 C044 H044 109.8 . .
O02K C045 N01R 122.5(8) . .
O02K C045 C044 121.6(8) . .
N01R C045 C044 115.7(6) . .
N01K C049 C03W 109.6(5) . .
N01K C049 H04G 109.7 . .
N01K C049 H04J 109.7 . .
C03W C049 H04G 109.7 . .
C03W C049 H04J 109.7 . .
H04G C049 H04J 108.2 . .
C03W C054 H054 121.0 . .
C05G C054 C03W 118.0(7) . .
C05G C054 H054 121.0 . .
C05R C056 H056 120.5 . .
C042 C056 C05R 119.1(10) . .
C042 C056 H056 120.5 . .
C04X C057 C05Y 108.6(8) . .
C04X C057 H05J 110.0 . .
C04X C057 H05K 110.0 . .
C05Y C057 H05J 110.0 . .
C05Y C057 H05K 110.0 . .
H05J C057 H05K 108.4 . .
S1 C060 H06G 107.2 . .
S1 C060 H06H 107.2 . .
S1 C060 H06I 127.7 . .
S1 C060 H06J 42.5 . .
C04B C060 S1 120.4(6) . .
C04B C060 H06G 107.2 . .
C04B C060 H06H 107.2 . .
C04B C060 H06I 109.9 . .
C04B C060 H06J 109.9 . .
C060 S2a S1 65.1(4) . .
H06G C060 H06H 106.9 . .
H06G C060 H06I 40.0 . .
C060 S2a C064 111.1(6) . .
H06G C060 H06J 72.3 . .
H06H C060 H06I 68.0 . .
H06H C060 H06J 141.2 . .
S1 C064 S2 64.5(5) . .
S1 C064 H06K 107.4 . .
S1 C064 H06L 107.4 . .
S1 C064 H06M 129.0 . .
S1 C064 H06N 42.2 . .
C05D C064 S1 119.7(7) . .
C05D C064 S2 138.2(8) . .
C05D C064 H06K 107.4 . .
C05D C064 H06L 107.4 . .
C05D C064 H06M 102.6 . .
C05D C064 H06N 102.6 . .
H06K C064 H06L 106.9 . .
H06K C064 H06M 83.4 . .
H06K C064 H06N 146.3 . .
H06L C064 H06M 27.3 . .
H06L C064 H06N 77.7 . .
C50 S1Q C42 143.8(15) . .
C02N O00F C04N 117.5(5) . .
C02R O00K C04V 116.0(5) . .
C063 O05V H05V 109.5 . .
C04W O047 H047 109.5 . .
C02U N00I H00I 120.1 . .
S1Q S3a C42 64.1(9) . .
S1Q S3a C50 53.8(9) . .
C028 N00I H00I 120.1 . .
C028 N00I C02U 119.7(5) . .
C02P N00O C025 117.1(5) . .
C02A N00R C01O 118.4(5) . .
C02M N00X H00X 115.3 . .
C030 N00X H00X 115.3 . .
C030 N00X C02M 129.4(6) . .
H1A N1 H1B 120.0 . .
C3 N1 H1A 120.0 . .
C3 N1 H1B 120.0 . .
C03H N01B C04D 119.0(6) . .
C03B N01V H01V 120.2 . .
C03B N01V C03V 119.6(5) . .
C03V N01V H01V 120.2 . .
C04K N02B H02G 118.1 . .
C061 N02B H02G 118.1 . .
C061 N02B C04K 123.8(7) . .
C04A N03Q H03Q 120.8 . .
C04A N03Q C05H 118.3(7) . .
C05H N03Q H03Q 120.8 . .
C04L N03X H03X 119.7 . .
C04L N03X C05J 120.6(8) . .
C05J N03X H03X 119.7 . .
H4AC N4AA H4AD 120.0 . .
C0AA N4AA H4AC 120.0 . .
C0AA N4AA H4AD 120.0 . .
C06B N04E H04K 121.0 . .
C051 N04E H04K 121.0 . .
C051 N04E C06B 118.1(9) . .
C05U N05T H05T 117.1 . .
C05U N05T C31 125.8(11) . .
C31 N05T H05T 117.1 . .
H06O N06K H06P 120.0 . .
C06O N06K H06O 120.0 . .
C06O N06K H06P 120.0 . .
C026 N010 H010 117.4 . .
C026 N010 C035 125.2(5) . .
C035 N010 H010 117.4 . .
C03F N012 H012 114.3 . .
C03F N012 C03O 131.4(5) . .
C03O N012 H012 114.3 . .
C02L N014 H014 117.5 . .
C02L N014 C043 125.0(5) . .
C043 N014 H014 117.5 . .
C039 N019 C03M 117.4(6) . .
N4AA C0AA H0AA 108.6 . .
N4AA C0AA H0AB 108.6 . .
N4AA C0AA C49 115(3) . .
H0AA C0AA H0AB 107.6 . .
C49 C0AA H0AA 108.6 . .
C49 C0AA H0AB 108.6 . .
H1AA C1AA H1AB 106.0 . .
C2AA C1AA H1AA 105.4 . .
C2AA C1AA H1AB 105.4 . .
C3 C1AA H1AA 105.4 . .
C3 C1AA H1AB 105.4 . .
C3 C1AA C2AA 127.8(14) . .
N00R C01O C02M 118.0(5) . .
N00R C01O C02O 123.5(5) . .
C02O C01O C02M 118.5(5) . .
N00R C02A C02L 116.7(5) . .
N00R C02A C022 123.4(5) . .
C022 C02A C02L 119.9(5) . .
C1AA C2AA H2AA 108.0 . .
C1AA C2AA H2AB 108.0 . .
H2AA C2AA H2AB 107.3 . .
C05N C2AA C1AA 117.0(10) . .
C05N C2AA H2AA 108.0 . .
C05N C2AA H2AB 108.0 . .
O00A C02L N014 123.7(6) . .
O00A C02L C02A 120.0(6) . .
N014 C02L C02A 116.2(5) . .
N00X C02M C01O 115.1(5) . .
C03S C02M N00X 124.3(5) . .
C03S C02M C01O 120.5(6) . .
O00F C02N C02O 114.8(6) . .
C022 C02N O00F 125.5(5) . .
C022 C02N C02O 119.7(6) . .
C01O C02O C02N 116.6(6) . .
C01O C02O C03U 121.6(5) . .
C03U C02O C02N 121.8(6) . .
N00O C02P C028 118.1(5) . .
N00O C02P C031 124.3(5) . .
C031 C02P C028 117.6(6) . .
O00K C02R C02X 117.3(5) . .
O00K C02R C031 123.7(7) . .
C031 C02R C02X 119.0(6) . .
N00I C02U H02H 109.0 . .
N00I C02U H02J 109.0 . .
N00I C02U C026 112.9(5) . .
H02H C02U H02J 107.8 . .
C026 C02U H02H 109.0 . .
C026 C02U H02J 109.0 . .
C02R C02X C03P 123.3(6) . .
C025 C02X C02R 117.5(5) . .
C025 C02X C03P 119.2(7) . .
C03P C02Y H02Y 118.8 . .
C03P C02Y C03Y 122.4(6) . .
C03Y C02Y H02Y 118.8 . .
N1 C3 C1AA 123.6(13) . .
N1 C3 H3A 106.4 . .
N1 C3 H3B 106.4 . .
C1AA C3 H3A 106.4 . .
C1AA C3 H3B 106.4 . .
H3A C3 H3B 106.5 . .
O00Q C03B N01V 121.1(6) . .
O00Q C03B C035 118.9(6) . .
N01V C03B C035 120.0(6) . .
O00N C03F N012 124.4(6) . .
O00N C03F C03M 122.1(7) . .
N012 C03F C03M 113.5(5) . .
N01B C03H C04O 121.3(8) . .
N01B C03H C030 117.7(5) . .
C04O C03H C030 121.0(7) . .
H03I C03I H03K 107.6 . .
C03K C03I H03I 108.8 . .
C03K C03I H03K 108.8 . .
C03K C03I C035 114.0(4) . .
C035 C03I H03I 108.8 . .
C035 C03I H03K 108.8 . .
C04F C03K C03I 120.3(7) . .
C04F C03K C04M 120.0(7) . .
C04M C03K C03I 119.7(8) . .
N019 C03M C03F 114.4(6) . .
C04Q C03M N019 122.7(6) . .
C04Q C03M C03F 122.9(6) . .
C03S C03N H03N 118.9 . .
C03U C03N H03N 118.9 . .
C03U C03N C03S 122.2(6) . .
C03Y C03O N012 122.9(6) . .
C03Y C03O C025 121.1(6) . .
C025 C03O N012 116.0(5) . .
C02X C03P H03P 120.0 . .
C02Y C03P C02X 120.1(6) . .
C02Y C03P H03P 120.0 . .
C02M C03S C03N 119.9(5) . .
C02M C03S H03S 120.1 . .
C03N C03S H03S 120.1 . .
C02O C03U H03U 121.3 . .
C03N C03U C02O 117.3(7) . .
C03N C03U H03U 121.3 . .
N01V C03V H03V 109.9 . .
N01V C03V C04A 109.3(5) . .
N01V C03V C05N 110.7(6) . .
C04A C03V H03V 109.9 . .
C04A C03V C05N 107.2(7) . .
C05N C03V H03V 109.9 . .
C02Y C03Y H03Y 121.1 . .
C03O C03Y C02Y 117.8(7) . .
C03O C03Y H03Y 121.1 . .
H4A C4 H4B 109.2 . .
C06A C4 H4A 111.2 . .
C06A C4 H4B 111.2 . .
C49 C4 H4A 111.2 . .
C49 C4 H4B 111.2 . .
C49 C4 C06A 102.6(16) . .
O01A C04A N03Q 123.1(8) . .
O01A C04A C03V 122.3(7) . .
N03Q C04A C03V 114.5(7) . .
N01B C04D C04K 117.6(6) . .
N01B C04D C052 123.3(8) . .
C052 C04D C04K 119.0(8) . .
C03K C04F H04L 120.1 . .
C03K C04F C05I 119.8(9) . .
C05I C04F H04L 120.1 . .
C039 C04J H04M 120.7 . .
C050 C04J H04M 120.7 . .
C050 C04J C039 118.5(7) . .
N02B C04K C04D 112.7(6) . .
N02B C04K H04N 109.0 . .
N02B C04K H04O 109.0 . .
C04D C04K H04N 109.0 . .
C04D C04K H04O 109.0 . .
H04N C04K H04O 107.8 . .
O01S C04L N03X 122.1(8) . .
O01S C04L C05H 122.2(8) . .
N03X C04L C05H 115.7(9) . .
C03K C04M H04P 121.0 . .
C03K C04M C04Z 118.1(10) . .
C04Z C04M H04P 121.0 . .
O00F C04N H04Q 110.0 . .
O00F C04N H04R 110.0 . .
O00F C04N C04W 108.3(6) . .
H04Q C04N H04R 108.4 . .
C04W C04N H04Q 110.0 . .
C04W C04N H04R 110.0 . .
C03H C04O H04T 120.6 . .
C04P C04O C03H 118.8(8) . .
C04P C04O H04T 120.6 . .
C04O C04P H04U 119.7 . .
C04O C04P C052 120.7(8) . .
C052 C04P H04U 119.7 . .
C03M C04Q H04V 120.8 . .
C03M C04Q C050 118.4(7) . .
C050 C04Q H04V 120.8 . .
O00K C04V H04W 110.1 . .
O00K C04V H04X 110.1 . .
O00K C04V C063 107.9(8) . .
H04W C04V H04X 108.4 . .
C063 C04V H04W 110.1 . .
C063 C04V H04X 110.1 . .
O029 C04W O047 124.5(10) . .
O029 C04W C04N 121.4(7) . .
O047 C04W C04N 114.1(10) . .
C04Z C04Y H04Y 120.0 . .
C05I C04Y H04Y 120.0 . .
C05I C04Y C04Z 120.0(10) . .
C04M C04Z H04Z 119.7 . .
C04Y C04Z C04M 120.6(10) . .
C04Y C04Z H04Z 119.7 . .
N03Q C05H C04L 107.2(8) . .
N03Q C05H H05L 109.1 . .
N03Q C05H C05W 112.0(8) . .
C04L C05H H05L 109.1 . .
C04L C05H C05W 110.4(7) . .
C05W C05H H05L 109.1 . .
C04F C05I H05M 119.3 . .
C04Y C05I C04F 121.5(12) . .
C04Y C05I H05M 119.3 . .
N03X C05J H05N 109.4 . .
N03X C05J C06A 107.0(9) . .
N03X C05J C051 110.7(8) . .
C06A C05J H05N 109.4 . .
C06A C05J C051 111.0(9) . .
C051 C05J H05N 109.4 . .
C2AA C05N C03V 118.8(9) . .
C2AA C05N H05P 107.6 . .
C2AA C05N H05Q 107.6 . .
C03V C05N H05P 107.6 . .
C03V C05N H05Q 107.6 . .
H05P C05N H05Q 107.1 . .
O04T C05U N05T 122.9(11) . .
O04T C05U C06B 121.5(11) . .
N05T C05U C06B 115.5(10) . .
C05H C05W H05S 107.7 . .
C05H C05W H05U 107.7 . .
H05S C05W H05U 107.1 . .
C7 C05W C05H 118.5(12) . .
C7 C05W H05S 107.7 . .
C7 C05W H05U 107.7 . .
C4 C06A H06Q 109.1 . .
C4 C06A H06R 109.1 . .
C05J C06A C4 112.3(11) . .
C05J C06A H06Q 109.1 . .
C05J C06A H06R 109.1 . .
H06Q C06A H06R 107.9 . .
N04E C06B C05U 111.4(8) . .
N04E C06B H06S 109.6 . .
C05U C06B H06S 109.6 . .
C50 C06B N04E 108.8(9) . .
C50 C06B C05U 107.7(13) . .
C50 C06B H06S 109.6 . .
O068 C06O N06K 124.2(11) . .
O068 C06O C31 115.0(13) . .
N06K C06O C31 120.4(10) . .
C02A C022 H022 120.8 . .
C02N C022 C02A 118.4(5) . .
C02N C022 H022 120.8 . .
N00O C025 C02X 123.2(6) . .
N00O C025 C03O 117.5(5) . .
C03O C025 C02X 119.3(5) . .
O006 C026 N010 123.0(6) . .
O006 C026 C02U 122.7(4) . .
N010 C026 C02U 114.3(6) . .
O00C C028 N00I 122.6(5) . .
O00C C028 C02P 120.9(6) . .
N00I C028 C02P 116.6(6) . .
O00M C030 N00X 124.6(7) . .
O00M C030 C03H 122.5(5) . .
N00X C030 C03H 113.0(6) . .
N05T C31 C06O 117.1(11) . .
N05T C31 H31A 108.0 . .
N05T C31 H31B 108.0 . .
C06O C31 H31A 108.0 . .
C06O C31 H31B 108.0 . .
H31A C31 H31B 107.3 . .
C02P C031 C02R 118.9(6) . .
C02P C031 H031 120.6 . .
C02R C031 H031 120.6 . .
N010 C035 C03B 114.6(5) . .
N010 C035 C03I 109.4(5) . .
N010 C035 H035 107.6 . .
C03B C035 C03I 109.8(4) . .
C03B C035 H035 107.6 . .
C03I C035 H035 107.6 . .
N019 C039 C04J 122.1(6) . .
N019 C039 C043 116.3(6) . .
C04J C039 C043 121.6(6) . .
S1Q C42 S3 47.2(5) . .
S1Q C42 H42A 107.2 . .
S1Q C42 H42B 107.2 . .
S1Q C42 H42C 62.4 . .
S1Q C42 H42D 131.2 . .
S1Q C42 C061 120.4(9) . .
H42A C42 H42B 106.9 . .
H42A C42 H42C 143.0 . .
H42A C42 H42D 50.4 . .
H42B C42 H42C 51.9 . .
H42B C42 H42D 58.2 . .
C061 C42 S3 116.3(12) . .
C061 C42 H42A 107.2 . .
C061 C42 H42B 107.2 . .
C061 C42 H42C 108.2 . .
C061 C42 H42D 108.2 . .
N014 C043 C039 110.9(5) . .
N014 C043 H04 109.5 . .
N014 C043 H 109.5 . .
C039 C043 H04 109.5 . .
C039 C043 H 109.5 . .
H04 C043 H 108.0 . .
C0AA C49 H49A 110.2 . .
C0AA C49 H49B 110.2 . .
C4 C49 C0AA 108(2) . .
C4 C49 H49A 110.2 . .
C4 C49 H49B 110.2 . .
H49A C49 H49B 108.5 . .
S1Q C50 S3 47.4(5) . .
S1Q C50 C06B 129.9(11) . .
S1Q C50 H50A 104.8 . .
S1Q C50 H50B 104.8 . .
S1Q C50 H50C 124.5 . .
S1Q C50 H50D 58.7 . .
C06B C50 S3 128.4(16) . .
C06B C50 H50A 104.8 . .
C06B C50 H50B 104.8 . .
C06B C50 H50C 105.2 . .
C06B C50 H50D 105.2 . .
H50A C50 H50B 105.8 . .
H50A C50 H50C 47.1 . .
H50A C50 H50D 60.4 . .
H50B C50 H50C 59.9 . .
H50B C50 H50D 149.4 . .
C04J C050 C04Q 120.8(8) . .
C04J C050 H050 119.6 . .
C04Q C050 H050 119.6 . .
O04G C051 N04E 124.9(11) . .
O04G C051 C05J 123.6(12) . .
N04E C051 C05J 111.5(9) . .
C04D C052 C04P 116.8(9) . .
C04D C052 H052 121.6 . .
C04P C052 H052 121.6 . .
O05B C061 N02B 117.5(9) . .
O05B C061 C42 125.6(10) . .
N02B C061 C42 116.7(8) . .
O05V C063 C04V 111.0(10) . .
O041 C063 O05V 125.1(10) . .
O041 C063 C04V 122.9(11) . .
H1BA N1BA H1BB 120.0 . .
C2BA N1BA H1BA 120.0 . .
C2BA N1BA H1BB 120.0 . .
H0BA C0BA H0BB 107.8 . .
C2BA C0BA H0BA 108.9 . .
C2BA C0BA H0BB 108.9 . .
C2BA C0BA N2 113.2(11) . .
N2 C0BA H0BA 108.9 . .
N2 C0BA H0BB 108.9 . .
O9AA C2BA N1BA 138(2) . .
O9AA C2BA C0BA 110.8(16) . .
N1BA C2BA C0BA 103.3(14) . .
O6AA C1 C05D 118.4(9) . .
N2 C1 C05D 119.7(14) . .
N2 C1 O6AA 121.9(14) . .
C0BA N2 H2 129.6 . .
C1 N2 C0BA 100.8(15) . .
C1 N2 H2 129.6 . .
C05W C7 H7A 108.9 . .
C05W C7 H7B 108.9 . .
C05W C7 C54 113.4(19) . .
H7A C7 H7B 107.7 . .
C54 C7 H7A 108.9 . .
C54 C7 H7B 108.9 . .
H5AA C5AA H5AB 106.8 . .
C54 C5AA H5AA 107.1 . .
C54 C5AA H5AB 107.1 . .
C42 S3a C50 116.0(12) . .
N41 C5AA H5AA 107.1 . .
N41 C5AA H5AB 107.1 . .
N41 C5AA C54 121(4) . .
C7 C54 C5AA 108(2) . .
C7 C54 H54A 110.1 . .
C7 C54 H54B 110.1 . .
C5AA C54 H54A 110.1 . .
C5AA C54 H54B 110.1 . .
H54A C54 H54B 108.4 . .
C4AA N12 H12A 120.0 . .
C4AA N12 H12B 120.0 . .
O3AA O1a O0BA 160.4(16) . .
H12A N12 H12B 120.0 . .
C5AA N41 H41A 120.0 . .
C5AA N41 H41B 120.0 . .
H41A N41 H41B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S2a C060 1.480(13) .
S2a C064 1.885(11) .
S3a C42 1.593(17) .
S3a C50 1.669(16) .
O4a O5 1.62(2) .
O30Wa O31W 1.75(4) .
O20Wa O4AA 1.40(4) .
O1a O3AA 1.141(15) .
O2a O8AA 0.755(16) .
O1a O0BA 1.30(2) .
O36Wa O1BA 1.10(3) .
S1 S2 1.861(6) .
S1 C060 1.826(8) .
S1 C064 1.566(14) .
O00D C02C 1.254(6) .
O00G C021 1.247(6) .
O00S C02Q 1.224(7) .
O01H C040 1.236(11) .
O01N C04B 1.220(7) .
O01U H01U 0.8200 .
O01U C040 1.235(11) .
O02K C045 1.235(8) .
O003 C01D 1.255(6) .
O03C C05P 1.212(10) .
O004 C01J 1.232(7) .
O005 C020 1.227(7) .
O05A H05A 0.8200 .
O05A C05P 1.294(11) .
O007 C02G 1.358(7) .
O007 C03R 1.434(9) .
O008 C01Y 1.229(6) .
O009 C02E 1.358(7) .
O009 C04R 1.414(8) .
O017 C03G 1.225(8) .
N00E C01G 1.338(6) .
N00E C01I 1.368(6) .
N00H H00H 0.8600 .
N00H C01C 1.375(7) .
N00H C01Y 1.334(7) .
N00J H00J 0.8600 .
N00J C01D 1.305(7) .
N00J C02H 1.444(7) .
N00P C02W 1.343(7) .
N00P C023 1.317(6) .
N00T C01M 1.319(8) .
N00T C02J 1.358(7) .
N00U H00U 0.8600 .
N00U C020 1.343(6) .
N00U C034 1.462(7) .
N00W H00W 0.8600 .
N00W C02D 1.410(7) .
N00W C03G 1.348(9) .
N00Y H00Y 0.8600 .
N00Y C03A 1.460(8) .
N00Y C021 1.312(6) .
N00Z H00Z 0.8600 .
N00Z C02C 1.328(7) .
N00Z C024 1.470(6) .
N01F C02S 1.350(7) .
N01F C03W 1.322(8) .
N01K H01K 0.8600 .
N01K C04B 1.318(9) .
N01K C049 1.462(8) .
N01L H01A 0.8600 .
N01L H01B 0.8600 .
N01L C03L 1.500(8) .
C01P H01C 0.9700 .
C01P H01D 0.9700 .
C01P N00L 1.458(6) .
C01P C020 1.507(8) .
N01R H01R 0.8600 .
N01R C05D 1.431(10) .
N01R C045 1.337(10) .
N01Z H01Z 0.8600 .
N01Z C02Q 1.315(8) .
N01Z C044 1.474(8) .
N069 H06A 0.8600 .
N069 H06B 0.8600 .
N069 C06E 1.455(11) .
N00L H00L 0.8600 .
N00L C01J 1.340(7) .
C01C C01I 1.434(7) .
C01C C027 1.402(7) .
C01D C01G 1.519(7) .
C01G C01X 1.379(8) .
C01I C01T 1.438(8) .
C01J C01M 1.526(8) .
C01M C02Z 1.409(8) .
C01T C02E 1.420(7) .
C01T C033 1.399(7) .
C01X H01X 0.9300 .
C01X C02E 1.373(7) .
C01Y C02S 1.503(9) .
C02C C034 1.514(7) .
C02D C02J 1.422(9) .
C02D C037 1.376(8) .
C02F H02A 0.9700 .
C02F H02B 0.9700 .
C02F C02T 1.541(8) .
C02F C024 1.519(7) .
C02G C02V 1.413(9) .
C02G C02Z 1.378(8) .
C02H H02C 0.9700 .
C02H H02D 0.9700 .
C02H C023 1.532(8) .
C02I H02I 0.9300 .
C02I C027 1.378(8) .
C02I C033 1.385(8) .
C02J C02V 1.421(8) .
C02Q C03A 1.506(8) .
C02S C04S 1.408(9) .
C02T H02E 0.9700 .
C02T H02F 0.9700 .
C02T C032 1.505(8) .
C02V C03T 1.406(9) .
C02W C03G 1.504(8) .
C02W C03Z 1.393(10) .
C02Z H02Z 0.9300 .
C03A H03A 0.9800 .
C03A C04X 1.540(9) .
C03E H03E 0.9300 .
C03E C03J 1.386(9) .
C03E C023 1.399(8) .
C03J H03J 0.9300 .
C03J C03Z 1.387(9) .
C03L H03B 0.9700 .
C03L H03C 0.9700 .
C03L C032 1.501(9) .
C03R H03D 0.9700 .
C03R H03F 0.9700 .
C03R C040 1.520(9) .
C03T H03T 0.9300 .
C03T C038 1.321(10) .
C03W C049 1.478(9) .
C03W C054 1.449(10) .
C03Z H03Z 0.9300 .
C4AA H4AA 0.9700 .
C4AA H4AB 0.9700 .
C4AA C06L 1.558(17) .
C4AA N12 1.50(2) .
C04B C060 1.528(10) .
C04C H04A 0.9700 .
C04C H04B 0.9700 .
C04C C034 1.555(7) .
C04C C042 1.526(9) .
C04H H04H 0.9300 .
C04H C04I 1.374(11) .
C04H C042 1.392(11) .
C04I H04I 0.9300 .
C04I C05O 1.415(14) .
C04R H04C 0.9700 .
C04R H04D 0.9700 .
C04R C05P 1.490(11) .
C04S H04S 0.9300 .
C04S C05G 1.356(11) .
C04X H04E 0.9700 .
C04X H04F 0.9700 .
C04X C057 1.584(10) .
C05C H05B 0.9700 .
C05C H05C 0.9700 .
C05C C05X 1.529(12) .
C05C C044 1.507(10) .
C05D H05D 0.9800 .
C05D C064 1.505(12) .
C05D C1 1.534(13) .
C05G H05G 0.9300 .
C05G C054 1.388(12) .
C05O H05O 0.9300 .
C05O C05R 1.333(14) .
C05R H05R 0.9300 .
C05R C056 1.398(13) .
C05X H05E 0.9700 .
C05X H05F 0.9700 .
C05X C06L 1.571(13) .
C05Y H05H 0.9700 .
C05Y H05I 0.9700 .
C05Y C06E 1.582(14) .
C05Y C057 1.633(14) .
C06E H06C 0.9700 .
C06E H06D 0.9700 .
C06L H06E 0.9700 .
C06L H06F 0.9700 .
C021 C024 1.515(8) .
C024 H024 0.9800 .
C027 H027 0.9300 .
C032 H03G 0.9700 .
C032 H03H 0.9700 .
C033 H033 0.9300 .
C034 H034 0.9800 .
C037 H037 0.9300 .
C037 C038 1.432(10) .
C038 H038 0.9300 .
C042 C056 1.360(12) .
C044 H044 0.9800 .
C044 C045 1.505(10) .
C049 H04G 0.9700 .
C049 H04J 0.9700 .
C054 H054 0.9300 .
C056 H056 0.9300 .
C057 H05J 0.9700 .
C057 H05K 0.9700 .
C060 H06G 0.9700 .
C060 H06H 0.9700 .
C060 H06I 0.9700 .
C060 H06J 0.9700 .
C064 H06K 0.9700 .
C064 H06L 0.9700 .
C064 H06M 0.9700 .
C064 H06N 0.9700 .
S1Q S3 1.254(7) .
S1Q C42 1.538(16) .
S1Q C50 1.373(18) .
O00A C02L 1.271(6) .
O00C C028 1.224(7) .
O00F C02N 1.366(7) .
O00F C04N 1.423(7) .
O00K C02R 1.358(8) .
O00K C04V 1.425(10) .
O00M C030 1.234(8) .
O00N C03F 1.216(7) .
O00Q C03B 1.231(7) .
O01A C04A 1.226(8) .
O01S C04L 1.263(10) .
O04G C051 1.241(12) .
O04T C05U 1.213(11) .
O05B C061 1.231(11) .
O05V H05V 0.8200 .
O05V C063 1.286(14) .
O006 C026 1.235(7) .
O029 C04W 1.225(12) .
O041 C063 1.213(12) .
O047 H047 0.8200 .
O047 C04W 1.269(10) .
O068 C06O 1.239(11) .
N00I H00I 0.8600 .
N00I C02U 1.452(6) .
N00I C028 1.338(8) .
N00O C02P 1.333(8) .
N00O C025 1.367(7) .
N00R C01O 1.357(7) .
N00R C02A 1.317(6) .
N00X H00X 0.8600 .
N00X C02M 1.421(8) .
N00X C030 1.347(7) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N1 C3 1.464(16) .
N01B C03H 1.334(9) .
N01B C04D 1.335(10) .
N01V H01V 0.8600 .
N01V C03B 1.325(8) .
N01V C03V 1.461(9) .
N02B H02G 0.8600 .
N02B C04K 1.437(10) .
N02B C061 1.313(11) .
N03Q H03Q 0.8600 .
N03Q C04A 1.342(10) .
N03Q C05H 1.476(11) .
N03X H03X 0.8600 .
N03X C04L 1.285(10) .
N03X C05J 1.511(11) .
N4AA H4AC 0.8600 .
N4AA H4AD 0.8600 .
N4AA C0AA 1.47(2) .
N04E H04K 0.8600 .
N04E C06B 1.527(13) .
N04E C051 1.292(14) .
N05T H05T 0.8600 .
N05T C05U 1.375(12) .
N05T C31 1.460(13) .
N06K H06O 0.8600 .
N06K H06P 0.8600 .
N06K C06O 1.492(15) .
N010 H010 0.8600 .
N010 C026 1.361(6) .
N010 C035 1.433(8) .
N012 H012 0.8600 .
N012 C03F 1.363(8) .
N012 C03O 1.402(8) .
N014 H014 0.8600 .
N014 C02L 1.300(8) .
N014 C043 1.433(8) .
N019 C03M 1.378(8) .
N019 C039 1.325(8) .
C0AA H0AA 0.9700 .
C0AA H0AB 0.9700 .
C0AA C49 1.55(2) .
C1AA H1AA 0.9700 .
C1AA H1AB 0.9700 .
C1AA C2AA 1.577(14) .
C1AA C3 1.52(2) .
C01O C02M 1.423(7) .
C01O C02O 1.399(9) .
C02A C02L 1.501(9) .
C02A C022 1.420(8) .
C2AA H2AA 0.9700 .
C2AA H2AB 0.9700 .
C2AA C05N 1.393(12) .
C02M C03S 1.372(9) .
C02N C02O 1.441(7) .
C02N C022 1.365(9) .
C02O C03U 1.421(9) .
C02P C028 1.500(8) .
C02P C031 1.387(9) .
C02R C02X 1.412(10) .
C02R C031 1.392(8) .
C02U H02H 0.9700 .
C02U H02J 0.9700 .
C02U C026 1.468(9) .
C02X C03P 1.419(8) .
C02X C025 1.410(9) .
C02Y H02Y 0.9300 .
C02Y C03P 1.349(10) .
C02Y C03Y 1.413(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C03B C035 1.522(8) .
C03F C03M 1.487(9) .
C03H C04O 1.423(9) .
C03H C030 1.471(10) .
C03I H03I 0.9700 .
C03I H03K 0.9700 .
C03I C03K 1.500(9) .
C03I C035 1.544(7) .
C03K C04F 1.377(11) .
C03K C04M 1.394(10) .
C03M C04Q 1.344(10) .
C03N H03N 0.9300 .
C03N C03S 1.399(9) .
C03N C03U 1.389(8) .
C03O C03Y 1.399(8) .
C03O C025 1.404(9) .
C03P H03P 0.9300 .
C03S H03S 0.9300 .
C03U H03U 0.9300 .
C03V H03V 0.9800 .
C03V C04A 1.507(10) .
C03V C05N 1.513(9) .
C03Y H03Y 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C06A 1.552(17) .
C4 C49 1.549(18) .
C04D C04K 1.497(11) .
C04D C052 1.394(11) .
C04F H04L 0.9300 .
C04F C05I 1.411(11) .
C04J H04M 0.9300 .
C04J C039 1.409(10) .
C04J C050 1.330(10) .
C04K H04N 0.9700 .
C04K H04O 0.9700 .
C04L C05H 1.537(12) .
C04M H04P 0.9300 .
C04M C04Z 1.428(14) .
C04N H04Q 0.9700 .
C04N H04R 0.9700 .
C04N C04W 1.498(13) .
C04O H04T 0.9300 .
C04O C04P 1.345(13) .
C04P H04U 0.9300 .
C04P C052 1.405(13) .
C04Q H04V 0.9300 .
C04Q C050 1.388(11) .
C04V H04W 0.9700 .
C04V H04X 0.9700 .
C04V C063 1.525(12) .
C04Y H04Y 0.9300 .
C04Y C04Z 1.382(16) .
C04Y C05I 1.326(16) .
C04Z H04Z 0.9300 .
C05H H05L 0.9800 .
C05H C05W 1.540(11) .
C05I H05M 0.9300 .
C05J H05N 0.9800 .
C05J C06A 1.531(12) .
C05J C051 1.584(15) .
C05N H05P 0.9700 .
C05N H05Q 0.9700 .
C05U C06B 1.534(13) .
C05W H05S 0.9700 .
C05W H05U 0.9700 .
C05W C7 1.518(18) .
C06A H06Q 0.9700 .
C06A H06R 0.9700 .
C06B H06S 0.9800 .
C06B C50 1.52(2) .
C06O C31 1.514(13) .
C022 H022 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C031 H031 0.9300 .
C035 H035 0.9800 .
C039 C043 1.521(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 H42C 0.9700 .
C42 H42D 0.9700 .
C42 C061 1.545(15) .
C043 H04 0.9700 .
C043 H 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 H50C 0.9700 .
C50 H50D 0.9700 .
C050 H050 0.9300 .
C052 H052 0.9300 .
O0AA O7 1.208(17) .
O9AA C2BA 1.158(18) .
N1BA H1BA 0.8600 .
N1BA H1BB 0.8600 .
N1BA C2BA 1.481(15) .
C0BA H0BA 0.9700 .
C0BA H0BB 0.9700 .
C0BA C2BA 1.484(14) .
C0BA N2 1.604(15) .
O6AA C1 1.247(14) .
C1 N2 1.238(14) .
N2 H2 0.8600 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C54 1.527(18) .
C5AA H5AA 0.9700 .
C5AA H5AB 0.9700 .
C5AA C54 1.536(19) .
C5AA N41 1.46(2) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
N12 H12A 0.8600 .
N12 H12B 0.8600 .
N41 H41A 0.8600 .
N41 H41B 0.8600 .
