# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_sp_05_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2032748'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.6936(2)
_cell_length_b                   38.3273(3)
_cell_length_c                   27.2035(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.4660(10)
_cell_angle_gamma                90
_cell_volume                     20359.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    65067
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.1660
_cell_measurement_theta_min      2.0170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                35303
_reflns_number_total             40202
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.034
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_original_sample_id mol1
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sp_01_058yf_b_a
_database_code_depnum_ccdc_archive 'CCDC 2032749'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C174 H168 Cl2 Mg N32 O26 S2, F6 P, C H2 Cl2, 3(C6 H14), H2 O, C6 H12'
_chemical_formula_sum            'C199 H226 Cl4 F6 Mg N32 O27 P S2'
_chemical_formula_weight         3873.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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'
Cl Cl 0.3656 0.7106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0755 0.0553 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1758 0.1816 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2993 0.4411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3360 0.5651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.9465(7)
_cell_length_b                   20.6535(6)
_cell_length_c                   29.5300(9)
_cell_angle_alpha                70.680(3)
_cell_angle_beta                 82.045(3)
_cell_angle_gamma                68.219(3)
_cell_volume                     10659.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23977
_cell_measurement_temperature    130
_cell_measurement_theta_max      68.3200
_cell_measurement_theta_min      2.4690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4082
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            140060
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.872
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23810
_reflns_number_total             38563
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2512
_refine_ls_number_reflns         38563
_refine_ls_number_restraints     2179
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      1.056
_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)+(0.1835P)²+3.6819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2991
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C07C-C06S
 1.54 with sigma of 0.02
 C7G-C12 = C7H-C12 = C7H-C074 = C079-C074 = C079-C070
 1.54 with sigma of 0.02
 C06U-C06O = C06Q-C06O = C06X-C06Q = C073-C06X = C07F-C073
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C06R, C053, C05U, C045
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C07C, C06S, C072, C067, O1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C8, C1, C06A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H06O(0.75) H06P(0.75) H06Q(0.25) H06R(0.25) C075(0.6666)
 H07D(0.6666) H07E(0.6666) H07F(0.6666) C078(0.6666) H078(0.6666) C07E(0.6666)
 H07J(0.6666) H07K(0.6666) H07L(0.6666) C1(0.33333) H1(0.33333) C2(0.33333)
 H2A(0.33333) H2B(0.33333) H2C(0.33333) C8(0.33333) H8A(0.33333) H8B(0.33333)
 H8C(0.33333)
5.a Free rotating group:
 O06K(H6CA,HN)
5.b Ternary CH refined with riding coordinates:
 C03G(H03G), C03K(H03K), C053(H053), C057(H057), C05F(H05J), C05P(H05U),
 C05V(H05), C05X(H1AA), C06D(H06Y), C06M(H7AA), C06S(H9AA), C078(H078), C1(H1)
5.c Secondary CH2 refined with riding coordinates:
 C044(H04A,H04B), C045(H04C,H04D), C046(H04E,H04F), C04Y(H04N,H04O), C051(H05A,
 H05B), C054(H05C,H05D), C05N(H05Q,H05R), C05O(H05S,H05T), C05R(H05W,H05X),
 C05S(H05Y,H), C05W(H0AA,HC), C067(H06G,H06H), C06A(H06O,H06P), C06A(H06Q,H06R),
  C06H(H5CA,HJ), C06I(H5AA,HK), C06N(H5BA,HQ), C06O(H8BA,HR), C06P(H6BA,HS),
 C06Q(H9BA,HT), C06X(H1CA,H1DA), C071(H07Z,H6DA), C073(H07O,H07P), C074(H07W,
 H07X), C076(H07M,H07N), C077(H07,H7DA), C079(H07Y,H8DA), C7H(H7HA,H7HB),
 C9(H9A,H9B), C12(H12A,H12B)
5.d Aromatic/amide H refined with riding coordinates:
 N00W(H00W), N014(H014), N018(H018), N01B(H01B), N01C(H01C), N01D(H01D),
 N01I(H01I), N01M(H01M), N01O(H01O), N01R(H01R), N01X(H01X), N01Y(H01Y),
 C025(H025), C02A(H02A), C02J(H02J), C02O(H02O), C02W(H02W), C02Z(H02Z),
 C035(H035), C036(H036), C03C(H03C), C03L(H03L), C03N(H03N), C03P(H03P),
 C03Q(H03Q), C03S(H03S), C03X(H03X), C040(H040), C043(H043), C047(H047),
 C048(H048), C04D(H04G), C04F(H04H), C04G(H04I), C04H(H04J), C04J(H04K),
 C04K(H04L), C04M(H04M), C04P(H04P), C04Q(H04Q), C04R(H04R), C04S(H04S),
 C04T(H04T), C04V(H04V), C04W(H04W), C04X(H04X), C04Z(H04Z), C055(H055),
 C058(H058), C059(H059), C05D(H05H), C05E(H05I), C05G(H05K), C05I(H05L),
 C05J(H05M), C05Q(H05V), C05Y(H2AA), C05Z(H3AA), C060(H060), C061(H061),
 C062(H062), C064(H064), C07A(H2CA), C07I(H4CA)
5.e Idealised Me refined as rotating group:
 C05A(H05E,H05F,H05G), C05L(H05N,H05O,H05P), C05U(H05Z,HA,HB), C065(H06A,H06B,
 H06C), C066(H06D,H06E,H06F), C068(H06I,H06J,H06K), C069(H06L,H06M,H06N),
 C06B(H06S,H06T,H06U), C06C(H06V,H06W,H06X), C06E(H06Z,HD,HE), C06F(H06,HF,HG),
 C06G(H4AA,HH,HI), C06J(H4BA,HL,HM), C06L(H6AA,HO,HP), C06R(H8AA,HU,HV),
 C06T(H0BA,HW,HX), C06U(H0CA,HY,HZ), C06V(H7BA,H7CA,H8CA), C06W(H1BA,H9CA,H0DA),
  C06Y(H2BA,H2DA,H3DA), C06Z(H3BA,H4DA,H5DA), C070(H07T,H07U,H07V), C072(H07A,
 H07B,H07C), C075(H07D,H07E,H07F), C07B(H3CA,H9DA,H0EA), C07C(H07G,H07H,H07I),
 C07E(H07J,H07K,H07L), C07F(H07Q,H07R,H07S), C7G(H7GA,H7GB,H7GC), C26(H26A,H26B,
 H26C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.90587(6) 0.33657(6) 0.37810(5) 0.0498(3) Uani 1 1 d . U . . .
S002 S 0.78938(6) 0.25916(7) 0.55342(5) 0.0543(3) Uani 1 1 d . U . . .
P3 P 0.70597(6) 0.17266(6) 0.30729(5) 0.0519(3) Uani 1 1 d . U . . .
Cl04 Cl -0.01472(7) 0.96184(8) 0.30356(7) 0.0776(4) Uani 1 1 d . U . . .
Cl05 Cl -0.06807(9) 1.11700(9) 0.25165(7) 0.0892(5) Uani 1 1 d . U . . .
Mg6 Mg 0.56295(9) 0.66254(8) 0.27318(7) 0.0560(4) Uani 1 1 d . U . . .
F007 F 0.74780(15) 0.13639(15) 0.26652(11) 0.0607(6) Uani 1 1 d . U . . .
F008 F 0.63419(14) 0.21123(14) 0.27575(11) 0.0602(6) Uani 1 1 d . U . . .
O009 O 0.51885(16) 0.40346(15) 0.18506(12) 0.0468(6) Uani 1 1 d . U . . .
O0A O 0.68023(16) 0.61423(15) 0.23968(12) 0.0481(5) Uani 1 1 d . U . . .
O00B O 0.58866(15) 0.57870(15) 0.35325(12) 0.0460(5) Uani 1 1 d . U . . .
F00C F 0.68239(16) 0.10319(14) 0.33228(12) 0.0655(6) Uani 1 1 d . U . . .
O00D O 0.50522(16) 0.23859(15) 0.38922(12) 0.0465(6) Uani 1 1 d . U . . .
F00E F 0.72915(15) 0.24205(14) 0.28141(13) 0.0700(7) Uani 1 1 d . U . . .
O00F O 0.46185(16) 0.59463(16) 0.43475(12) 0.0483(7) Uani 1 1 d . U . . .
O00G O 0.11297(16) 0.53284(15) 0.21671(12) 0.0467(6) Uani 1 1 d . U . . .
F0H F 0.77749(16) 0.13421(16) 0.33859(13) 0.0690(7) Uani 1 1 d . U . . .
O00I O 0.28251(16) 1.06175(16) 0.04154(12) 0.0512(7) Uani 1 1 d . U . . .
O00J O 0.35631(16) 0.42453(16) 0.24454(11) 0.0472(7) Uani 1 1 d . U . . .
O00K O 0.73138(16) 0.84590(16) 0.36788(13) 0.0524(7) Uani 1 1 d . U . . .
O00L O 0.11796(16) 0.76412(15) 0.24443(12) 0.0482(7) Uani 1 1 d . U . . .
F00M F 0.66362(17) 0.20901(17) 0.34757(13) 0.0728(7) Uani 1 1 d . U . . .
O00N O 0.16554(17) 0.86117(17) 0.12951(13) 0.0547(8) Uani 1 1 d . U . . .
O00O O 0.32089(17) 0.40959(17) 0.42337(12) 0.0536(7) Uani 1 1 d . U . . .
Cl0P Cl 0.43564(13) 0.72555(16) 0.26105(13) 0.1461(10) Uani 1 1 d . U . . .
O00Q O 0.47551(17) 0.98110(16) 0.29936(14) 0.0559(8) Uani 1 1 d . U . . .
O00R O 0.35233(18) 0.86872(16) 0.37065(13) 0.0570(8) Uani 1 1 d . U . . .
O00S O 0.40940(18) 0.67835(16) 0.10150(12) 0.0533(7) Uani 1 1 d . U . . .
O00T O 0.43568(17) 1.12688(16) 0.13617(14) 0.0583(9) Uani 1 1 d . U . . .
O00U O 0.80687(17) 1.12703(17) 0.14296(14) 0.0590(8) Uani 1 1 d . U . . .
N00V N 0.57057(17) 0.52753(18) 0.27873(13) 0.0403(6) Uani 1 1 d . U . . .
N00W N 0.42224(17) 0.55121(18) 0.38559(13) 0.0404(7) Uani 1 1 d . U . . .
H00W H 0.394603 0.564976 0.361742 0.048 Uiso 1 1 calc R . . . .
N00X N 0.37464(18) 0.88771(17) 0.23468(14) 0.0419(7) Uani 1 1 d . U . . .
O00Y O 0.82354(19) 0.94935(19) 0.25715(15) 0.0662(9) Uani 1 1 d . U . . .
O00Z O 0.83222(18) 0.58806(17) 0.18303(15) 0.0665(9) Uani 1 1 d . U . . .
N010 N 0.41879(17) 0.46537(17) 0.33460(13) 0.0388(6) Uani 1 1 d . U . . .
O011 O 0.64163(18) 1.04192(17) 0.07480(15) 0.0642(10) Uani 1 1 d . U . . .
N012 N 0.68733(17) 0.41062(18) 0.43640(14) 0.0414(6) Uani 1 1 d . U . . .
N013 N 0.30456(18) 0.65264(18) 0.20871(13) 0.0415(7) Uani 1 1 d . U . . .
N014 N 0.63046(18) 0.45955(18) 0.35138(13) 0.0405(6) Uani 1 1 d . U . . .
H014 H 0.658582 0.416875 0.366973 0.049 Uiso 1 1 calc R . . . .
N015 N 0.50970(17) 0.59499(18) 0.20793(13) 0.0396(6) Uani 1 1 d . U . . .
N016 N 0.29276(18) 0.87149(18) 0.19615(14) 0.0442(7) Uani 1 1 d . U . . .
N017 N 0.32207(18) 0.69094(17) 0.35045(13) 0.0396(7) Uani 1 1 d . U . . .
N018 N 0.75242(18) 0.57422(18) 0.30469(14) 0.0448(7) Uani 1 1 d . U . . .
H018 H 0.783660 0.535612 0.322220 0.054 Uiso 1 1 calc R . . . .
N019 N 0.44986(18) 0.84074(18) 0.13749(14) 0.0436(7) Uani 1 1 d . U . . .
Cl1A Cl 0.55170(19) 0.77505(17) 0.21342(14) 0.1722(13) Uani 1 1 d . U . . .
N01B N 0.20633(18) 0.71270(18) 0.30132(14) 0.0419(7) Uani 1 1 d . U . . .
H01B H 0.232920 0.671212 0.319430 0.050 Uiso 1 1 calc R . . . .
N01C N 0.35460(18) 0.53260(18) 0.24982(13) 0.0414(7) Uani 1 1 d . U . . .
H01C H 0.371730 0.550012 0.266403 0.050 Uiso 1 1 calc R . . . .
N01D N 0.4491(2) 0.72729(18) 0.14700(14) 0.0459(8) Uani 1 1 d . U . . .
H01D H 0.473271 0.715013 0.172303 0.055 Uiso 1 1 calc R . . . .
N01E N 0.20394(17) 0.58166(18) 0.31368(13) 0.0402(7) Uani 1 1 d . U . . .
N01F N 0.66992(19) 0.68815(18) 0.30603(15) 0.0480(7) Uani 1 1 d . U . . .
N01G N 0.2761(2) 0.4632(2) 0.39693(14) 0.0480(7) Uani 1 1 d . U . . .
O1H O 0.16375(19) 1.09015(18) 0.16851(17) 0.0740(11) Uani 1 1 d . U . . .
N01I N 0.46298(19) 0.89560(19) 0.27032(15) 0.0479(8) Uani 1 1 d . U . . .
H01I H 0.485087 0.851466 0.269474 0.058 Uiso 1 1 calc R . . . .
N01J N 0.80133(18) 0.43931(18) 0.29898(14) 0.0435(7) Uani 1 1 d . U . . .
N01K N 0.63112(19) 0.96948(18) 0.20133(15) 0.0458(8) Uani 1 1 d . U . . .
O1L O 1.01448(18) 0.7033(2) 0.33747(14) 0.0701(8) Uani 1 1 d . U . . .
N01M N 0.26118(19) 0.77487(19) 0.17626(15) 0.0479(8) Uani 1 1 d . U . . .
H01M H 0.294558 0.772298 0.193055 0.057 Uiso 1 1 calc R . . . .
O01N O 0.6175(2) 0.6787(2) 0.07693(15) 0.0733(9) Uani 1 1 d . U . . .
N01O N 0.70034(19) 0.91761(19) 0.09860(15) 0.0497(9) Uani 1 1 d . U . . .
H01O H 0.737205 0.884473 0.114525 0.060 Uiso 1 1 calc R . . . .
N01P N 0.81561(19) 0.93576(18) 0.11992(15) 0.0465(8) Uani 1 1 d . U . . .
N01Q N 0.58750(19) 0.80135(18) 0.30324(15) 0.0478(8) Uani 1 1 d . U . . .
N01R N 0.74325(19) 0.9117(2) 0.23396(15) 0.0505(8) Uani 1 1 d . U . . .
H01R H 0.739375 0.873915 0.229873 0.061 Uiso 1 1 calc R . . . .
O01S O 0.9807(2) 0.75607(18) 0.16534(16) 0.0705(10) Uani 1 1 d . U . . .
N01T N 0.84644(19) 0.7788(2) 0.24249(16) 0.0542(8) Uani 1 1 d . U . . .
N01U N 0.9482(2) 0.8142(2) 0.13525(17) 0.0541(8) Uani 1 1 d . U . . .
N01V N 0.45369(18) 0.95074(18) 0.13629(14) 0.0440(7) Uani 1 1 d . U . . .
N01W N 0.7280(2) 0.77310(19) 0.13026(16) 0.0510(8) Uani 1 1 d . U . . .
N01X N 0.52136(19) 1.01389(18) 0.16667(15) 0.0477(8) Uani 1 1 d . U . . .
H01X H 0.531543 0.968817 0.168546 0.057 Uiso 1 1 calc R . . . .
N01Y N 0.8247(2) 0.68827(19) 0.20261(16) 0.0554(8) Uani 1 1 d . U . . .
H01Y H 0.802059 0.734667 0.195928 0.066 Uiso 1 1 calc R . . . .
O01Z O 0.2541(3) 0.5227(2) 0.40277(15) 0.0814(13) Uani 1 1 d . U . . .
O020 O 0.9245(2) 0.8189(2) 0.09859(17) 0.0830(12) Uani 1 1 d . U . . .
C021 C 0.6035(2) 0.4629(2) 0.30977(16) 0.0388(7) Uani 1 1 d . U . . .
C022 C 0.4559(2) 0.4317(2) 0.37631(16) 0.0390(7) Uani 1 1 d . U . . .
C023 C 0.2763(2) 0.7620(2) 0.33107(16) 0.0408(8) Uani 1 1 d . U . . .
C024 C 0.1801(2) 0.4938(2) 0.28580(16) 0.0404(7) Uani 1 1 d . U . . .
C025 C 0.6122(2) 0.3950(2) 0.30346(17) 0.0421(8) Uani 1 1 d . U . . .
H025 H 0.636460 0.351239 0.326187 0.051 Uiso 1 1 calc R . . . .
C026 C 0.5432(2) 0.5272(2) 0.23889(16) 0.0382(7) Uani 1 1 d . U . . .
C027 C 0.6498(2) 0.4833(2) 0.42114(17) 0.0409(7) Uani 1 1 d . U . . .
C028 C 0.5480(2) 0.4619(2) 0.23078(16) 0.0391(7) Uani 1 1 d . U . . .
C029 C 0.1652(2) 0.6335(2) 0.27759(16) 0.0383(7) Uani 1 1 d . U . . .
C02A C 0.1299(2) 0.6235(2) 0.24434(17) 0.0411(8) Uani 1 1 d . U . . .
H02A H 0.100989 0.663075 0.220958 0.049 Uiso 1 1 calc R . . . .
C02B C 0.4601(2) 0.4758(2) 0.40348(16) 0.0394(7) Uani 1 1 d . U . . .
C02C C 0.7347(2) 0.6382(2) 0.31743(17) 0.0444(8) Uani 1 1 d . U . . .
C02D C 0.2095(2) 0.5116(2) 0.31909(16) 0.0395(7) Uani 1 1 d . U . . .
C02E C 0.7042(2) 0.7659(2) 0.33818(17) 0.0439(8) Uani 1 1 d . U . . .
C02F C 0.6195(2) 0.5137(2) 0.37192(17) 0.0400(7) Uani 1 1 d . U . . .
C02G C 0.4883(2) 0.3545(2) 0.39498(16) 0.0399(7) Uani 1 1 d . U . . .
C02H C 0.7131(2) 0.3818(2) 0.48103(17) 0.0445(7) Uani 1 1 d . U . . .
C02I C 0.7255(2) 0.5663(2) 0.26736(18) 0.0455(7) Uani 1 1 d . U . . .
C02J C 0.6371(2) 0.5294(2) 0.44891(17) 0.0447(8) Uani 1 1 d . U . . .
H02J H 0.611566 0.579308 0.436963 0.054 Uiso 1 1 calc R . . . .
C02K C 0.4129(2) 0.4229(2) 0.31146(16) 0.0391(7) Uani 1 1 d . U . . .
C02L C 0.1393(2) 0.5533(2) 0.24737(16) 0.0400(7) Uani 1 1 d . U . . .
C02M C 0.4791(2) 0.5964(2) 0.17033(16) 0.0410(7) Uani 1 1 d . U . . .
C02N C 0.4777(2) 0.3117(2) 0.36893(16) 0.0408(7) Uani 1 1 d . U . . .
C02O C 0.5854(2) 0.3944(2) 0.26457(16) 0.0407(7) Uani 1 1 d . U . . .
H02O H 0.591183 0.350289 0.259777 0.049 Uiso 1 1 calc R . . . .
C02P C 0.3111(2) 0.9186(2) 0.21032(17) 0.0434(8) Uani 1 1 d . U . . .
C02Q C 0.1606(2) 0.7102(2) 0.27207(17) 0.0415(8) Uani 1 1 d . U . . .
C02R C 0.4223(2) 0.8018(2) 0.12274(16) 0.0419(8) Uani 1 1 d . U . . .
C02S C 0.6550(2) 0.7521(2) 0.31621(17) 0.0441(8) Uani 1 1 d . U . . .
C02T C 0.3129(2) 0.5848(2) 0.21036(16) 0.0406(7) Uani 1 1 d . U . . .
C02U C 0.2327(2) 0.8985(2) 0.17140(17) 0.0448(8) Uani 1 1 d . U . . .
C02V C 0.2484(2) 0.4515(2) 0.35798(16) 0.0420(7) Uani 1 1 d . U . . .
C02W C 0.7866(2) 0.6459(2) 0.34158(17) 0.0447(8) Uani 1 1 d . U . . .
H02W H 0.830547 0.608050 0.350211 0.054 Uiso 1 1 calc R . . . .
C02X C 0.2867(2) 0.8228(2) 0.33775(17) 0.0431(8) Uani 1 1 d . U . . .
C02Y C 0.2151(2) 0.7745(2) 0.30537(16) 0.0404(8) Uani 1 1 d . U . . .
C02Z C 0.7017(2) 0.4249(3) 0.51124(18) 0.0481(8) Uani 1 1 d . U . . .
H02Z H 0.719686 0.403664 0.542177 0.058 Uiso 1 1 calc R . . . .
C030 C 0.2692(2) 0.9929(2) 0.20053(19) 0.0492(9) Uani 1 1 d . U . . .
C031 C 0.3715(2) 0.4596(2) 0.26537(16) 0.0390(7) Uani 1 1 d . U . . .
C032 C 0.2151(2) 0.8439(2) 0.15616(17) 0.0450(8) Uani 1 1 d . U . . .
C033 C 0.4264(2) 1.0232(2) 0.12154(17) 0.0435(8) Uani 1 1 d . U . . .
C034 C 0.5135(2) 0.4674(2) 0.19008(16) 0.0406(7) Uani 1 1 d . U . . .
C035 C 0.4784(2) 0.5357(2) 0.15974(17) 0.0418(8) Uani 1 1 d . U . . .
H035 H 0.454818 0.541238 0.132899 0.050 Uiso 1 1 calc R . . . .
C036 C 0.4975(2) 0.4429(2) 0.44577(16) 0.0417(8) Uani 1 1 d . U . . .
H036 H 0.500225 0.471550 0.463536 0.050 Uiso 1 1 calc R . . . .
C037 C 0.6819(2) 0.9750(2) 0.22348(18) 0.0467(9) Uani 1 1 d . U . . .
C038 C 0.4243(2) 0.6050(2) 0.40172(16) 0.0409(8) Uani 1 1 d . U . . .
C039 C 0.3752(2) 0.6817(2) 0.37667(16) 0.0408(8) Uani 1 1 d . U . . .
C03A C 0.3956(2) 0.9315(2) 0.24819(18) 0.0455(9) Uani 1 1 d . U . . .
C03B C 0.3388(2) 1.0294(2) 0.07193(17) 0.0452(8) Uani 1 1 d . U . . .
C03C C 0.5275(2) 0.3227(2) 0.43789(17) 0.0443(8) Uani 1 1 d . U . . .
H03C H 0.550258 0.272223 0.449330 0.053 Uiso 1 1 calc R . . . .
C03D C 0.4233(2) 0.9150(2) 0.11897(16) 0.0405(8) Uani 1 1 d . U . . .
C03E C 0.3669(2) 0.9516(2) 0.08571(17) 0.0439(8) Uani 1 1 d . U . . .
C03F C 0.8646(2) 0.3141(2) 0.34062(18) 0.0444(8) Uani 1 1 d . U . . .
C03G C 0.9017(2) 0.1327(2) 0.43208(17) 0.0442(7) Uani 1 1 d . U . . .
H03G H 0.945654 0.120974 0.448951 0.053 Uiso 1 1 calc R . . . .
C03H C 0.6555(2) 0.8923(2) 0.08211(18) 0.0482(9) Uani 1 1 d . U . . .
C03I C 0.5713(2) 0.8656(2) 0.31042(18) 0.0452(9) Uani 1 1 d . U . . .
C03J C 0.5700(2) 1.0273(2) 0.18925(18) 0.0460(9) Uani 1 1 d . U . . .
C03K C 0.8642(2) 0.1229(2) 0.47296(18) 0.0458(7) Uani 1 1 d . U . . .
H03K H 0.907605 0.108177 0.491254 0.055 Uiso 1 1 calc R . . . .
C03L C 0.7715(2) 0.7091(2) 0.35191(17) 0.0448(9) Uani 1 1 d . U . . .
H03L H 0.804866 0.715172 0.367790 0.054 Uiso 1 1 calc R . . . .
C03M C 0.7577(2) 0.4903(2) 0.26329(17) 0.0430(7) Uani 1 1 d . U . . .
C03N C 0.4408(2) 0.3463(2) 0.32698(16) 0.0417(7) Uani 1 1 d . U . . .
H03N H 0.434244 0.319543 0.309123 0.050 Uiso 1 1 calc R . . . .
C03O C 0.6827(2) 0.8354(2) 0.34620(17) 0.0443(8) Uani 1 1 d . U . . .
C03P C 0.3901(2) 0.7382(2) 0.38514(18) 0.0463(9) Uani 1 1 d . U . . .
H03P H 0.428927 0.727831 0.403740 0.056 Uiso 1 1 calc R . . . .
C03Q C 0.1913(2) 0.4206(2) 0.29045(17) 0.0453(8) Uani 1 1 d . U . . .
H03Q H 0.171394 0.410026 0.268283 0.054 Uiso 1 1 calc R . . . .
C03R C 0.4985(2) 0.9212(2) 0.29313(18) 0.0471(9) Uani 1 1 d . U . . .
C03S C 0.8093(2) 0.3503(2) 0.26144(18) 0.0467(8) Uani 1 1 d . U . . .
H03S H 0.828056 0.301853 0.261272 0.056 Uiso 1 1 calc R . . . .
C03T C 0.4419(2) 0.6714(2) 0.13596(16) 0.0434(8) Uani 1 1 d . U . . .
C03U C 0.9034(2) 0.2061(2) 0.40380(17) 0.0437(7) Uani 1 1 d . U . . .
C03V C 0.9403(2) 0.8815(2) 0.14544(19) 0.0523(9) Uani 1 1 d . U . . .
C03W C 0.3458(2) 0.8087(2) 0.36522(18) 0.0466(9) Uani 1 1 d . U . . .
C03X C 0.1681(2) 0.8448(2) 0.28645(17) 0.0448(9) Uani 1 1 d . U . . .
H03X H 0.128596 0.852872 0.269266 0.054 Uiso 1 1 calc R . . . .
C03Y C 0.8251(2) 0.3692(2) 0.29881(17) 0.0435(7) Uani 1 1 d . U . . .
C03Z C 0.9287(2) 0.2502(2) 0.41802(18) 0.0454(8) Uani 1 1 d . U . . .
C040 C 0.7792(2) 0.2546(2) 0.46956(18) 0.0451(8) Uani 1 1 d . U . . .
H040 H 0.765590 0.267358 0.438041 0.054 Uiso 1 1 calc R . . . .
C041 C 0.2635(2) 0.7081(2) 0.17433(17) 0.0448(8) Uani 1 1 d . U . . .
C042 C 0.8262(2) 0.1830(2) 0.49507(18) 0.0471(8) Uani 1 1 d . U . . .
C043 C 0.7383(2) 0.4751(2) 0.22592(18) 0.0480(8) Uani 1 1 d . U . . .
H043 H 0.707607 0.511868 0.202162 0.058 Uiso 1 1 calc R . . . .
C044 C 0.0668(2) 0.5895(2) 0.17904(18) 0.0467(9) Uani 1 1 d . U . . .
H04A H 0.093222 0.619346 0.157970 0.056 Uiso 1 1 calc R . . . .
H04B H 0.025718 0.620742 0.192711 0.056 Uiso 1 1 calc R . . . .
C045 C 0.7062(3) 0.9096(2) 0.38416(19) 0.0505(9) Uani 1 1 d . U . . .
H04C H 0.662978 0.910578 0.404002 0.061 Uiso 1 1 calc R . . . .
H04D H 0.694430 0.953642 0.356879 0.061 Uiso 1 1 calc R . . . .
C046 C 0.4981(3) 0.1938(2) 0.36335(18) 0.0491(9) Uani 1 1 d . U . . .
H04E H 0.524376 0.201387 0.333006 0.059 Uiso 1 1 calc R . . . .
H04F H 0.447603 0.207054 0.356697 0.059 Uiso 1 1 calc R . . . .
C047 C 0.6637(2) 0.4987(2) 0.49495(18) 0.0476(8) Uani 1 1 d . U . . .
H047 H 0.655854 0.527770 0.514763 0.057 Uiso 1 1 calc R . . . .
C048 C 0.6159(2) 0.8853(2) 0.33173(17) 0.0452(9) Uani 1 1 d . U . . .
H048 H 0.600556 0.931334 0.335979 0.054 Uiso 1 1 calc R . . . .
C049 C 0.8604(2) 0.8249(3) 0.25951(18) 0.0518(8) Uani 1 1 d . U . . .
C04A C 0.8723(2) 1.0060(2) 0.14392(19) 0.0499(9) Uani 1 1 d . U . . .
C04B C 0.4608(2) 1.0612(2) 0.14236(18) 0.0463(9) Uani 1 1 d . U . . .
C04C C 0.6932(2) 0.9879(2) 0.09273(18) 0.0479(10) Uani 1 1 d . U . . .
C04D C 0.1792(2) 0.9043(2) 0.29279(17) 0.0450(8) Uani 1 1 d . U . . .
H04G H 0.146872 0.951393 0.279793 0.054 Uiso 1 1 calc R . . . .
C04E C 0.8737(2) 0.9424(2) 0.13525(18) 0.0464(9) Uani 1 1 d . U . . .
C04F C 0.2362(2) 0.8943(2) 0.31750(18) 0.0464(9) Uani 1 1 d . U . . .
H04H H 0.242582 0.934561 0.321350 0.056 Uiso 1 1 calc R . . . .
C04G C 0.2588(2) 0.3812(2) 0.36118(18) 0.0466(8) Uani 1 1 d . U . . .
H04I H 0.284851 0.343311 0.386634 0.056 Uiso 1 1 calc R . . . .
C04H C 0.3418(2) 0.9078(2) 0.06863(18) 0.0484(9) Uani 1 1 d . U . . .
H04J H 0.306892 0.929796 0.045075 0.058 Uiso 1 1 calc R . . . .
C04I C 0.7563(2) 0.3028(2) 0.49635(18) 0.0470(8) Uani 1 1 d . U . . .
C04J C 0.3691(2) 0.8336(2) 0.08690(17) 0.0477(9) Uani 1 1 d . U . . .
H04K H 0.353218 0.804284 0.076117 0.057 Uiso 1 1 calc R . . . .
C04K C 0.2933(2) 1.0367(2) 0.2173(2) 0.0538(11) Uani 1 1 d . U . . .
H04L H 0.265928 1.086021 0.212093 0.065 Uiso 1 1 calc R . . . .
C04L C 0.7567(2) 0.9942(2) 0.11130(17) 0.0454(9) Uani 1 1 d . U . . .
C04M C 0.3682(2) 1.0654(2) 0.09031(17) 0.0454(8) Uani 1 1 d . U . . .
H04M H 0.350210 1.116149 0.082387 0.054 Uiso 1 1 calc R . . . .
C04N C 0.8080(2) 0.9018(3) 0.24967(19) 0.0537(10) Uani 1 1 d . U . . .
C04O C 0.6728(2) 0.8145(2) 0.09830(19) 0.0502(9) Uani 1 1 d . U . . .
C04P C 0.5317(2) 0.3664(2) 0.46244(17) 0.0450(8) Uani 1 1 d . U . . .
H04P H 0.557639 0.345322 0.490687 0.054 Uiso 1 1 calc R . . . .
C04Q C 0.2313(2) 0.3645(2) 0.32735(18) 0.0496(9) Uani 1 1 d . U . . .
H04Q H 0.239977 0.316081 0.329686 0.059 Uiso 1 1 calc R . . . .
C04R C 0.2835(2) 0.5686(2) 0.17743(17) 0.0455(8) Uani 1 1 d . U . . .
H04R H 0.291598 0.520570 0.178942 0.055 Uiso 1 1 calc R . . . .
C04S C 0.8688(2) 0.2430(2) 0.35876(17) 0.0446(8) Uani 1 1 d . U . . .
H04S H 0.850764 0.220694 0.343148 0.054 Uiso 1 1 calc R . . . .
C04T C 0.7483(2) 1.0609(2) 0.11759(19) 0.0519(10) Uani 1 1 d . U . . .
H04T H 0.704800 1.099905 0.110784 0.062 Uiso 1 1 calc R . . . .
C04U C 0.8352(2) 0.1778(3) 0.54137(18) 0.0503(8) Uani 1 1 d . U . . .
C04V C 0.3563(2) 1.0073(2) 0.24119(19) 0.0501(10) Uani 1 1 d . U . . .
H04V H 0.373199 1.035391 0.252468 0.060 Uiso 1 1 calc R . . . .
C04W C 0.5990(3) 0.9358(3) 0.0518(2) 0.0557(11) Uani 1 1 d . U . . .
H04W H 0.586203 0.986459 0.042440 0.067 Uiso 1 1 calc R . . . .
C04X C 0.2413(2) 0.6276(3) 0.14214(18) 0.0497(9) Uani 1 1 d . U . . .
H04X H 0.220556 0.619037 0.119380 0.060 Uiso 1 1 calc R . . . .
C04Y C 0.4746(3) 0.4042(3) 0.15022(19) 0.0515(9) Uani 1 1 d . U . . .
H04N H 0.490155 0.426188 0.118072 0.062 Uiso 1 1 calc R . . . .
H04O H 0.424623 0.432860 0.154763 0.062 Uiso 1 1 calc R . . . .
C04Z C 0.2295(2) 0.6987(3) 0.13993(18) 0.0506(9) Uani 1 1 d . U . . .
H04Z H 0.200265 0.738383 0.116733 0.061 Uiso 1 1 calc R . . . .
C050 C 0.8905(2) 0.7073(3) 0.2567(2) 0.0558(9) Uani 1 1 d . U . . .
C051 C 0.9388(3) 0.0732(2) 0.40862(19) 0.0506(9) Uani 1 1 d . U . . .
H05A H 0.990317 0.055388 0.413861 0.061 Uiso 1 1 calc R . . . .
H05B H 0.931307 0.093949 0.374291 0.061 Uiso 1 1 calc R . . . .
C052 C 0.8049(2) 0.6540(2) 0.1779(2) 0.0562(9) Uani 1 1 d . U . . .
C053 C 0.7644(3) 0.9064(3) 0.4125(2) 0.0598(10) Uani 1 1 d . U . . .
H053 H 0.781516 0.857812 0.436153 0.072 Uiso 1 1 calc R . . . .
C054 C 0.2495(3) 1.1399(2) 0.02756(19) 0.0545(10) Uani 1 1 d . U . . .
H05C H 0.285141 1.162340 0.012231 0.065 Uiso 1 1 calc R . . . .
H05D H 0.229987 1.155812 0.055600 0.065 Uiso 1 1 calc R . . . .
C055 C 0.7659(2) 0.4033(2) 0.22486(19) 0.0514(9) Uani 1 1 d . U . . .
H055 H 0.755139 0.391219 0.199735 0.062 Uiso 1 1 calc R . . . .
C056 C 0.8063(2) 1.0677(2) 0.1342(2) 0.0532(10) Uani 1 1 d . U . . .
C057 C 0.5277(3) 0.1147(2) 0.39316(19) 0.0545(10) Uani 1 1 d . U . . .
H057 H 0.577846 0.103311 0.400841 0.065 Uiso 1 1 calc R . . . .
C058 C 0.5570(3) 1.0925(2) 0.1982(2) 0.0532(11) Uani 1 1 d . U . . .
H058 H 0.514725 1.132218 0.188391 0.064 Uiso 1 1 calc R . . . .
C059 C 0.9983(3) 0.8830(3) 0.1647(2) 0.0560(10) Uani 1 1 d . U . . .
H059 H 1.039951 0.841732 0.172062 0.067 Uiso 1 1 calc R . . . .
C05A C 0.4677(3) 0.2863(3) 0.20805(19) 0.0548(10) Uani 1 1 d . U . . .
H05E H 0.503757 0.282537 0.228186 0.082 Uiso 1 1 calc GR . . . .
H05F H 0.469679 0.238184 0.210376 0.082 Uiso 1 1 calc GR . . . .
H05G H 0.420825 0.313166 0.218251 0.082 Uiso 1 1 calc GR . . . .
C05B C 0.6339(3) 0.7838(3) 0.0801(2) 0.0560(10) Uani 1 1 d . U . . .
C05C C 0.7455(3) 0.7018(2) 0.1428(2) 0.0537(9) Uani 1 1 d . U . . .
C05D C 0.6091(3) 1.0961(3) 0.2223(2) 0.0567(11) Uani 1 1 d . U . . .
H05H H 0.601167 1.138611 0.229973 0.068 Uiso 1 1 calc R . . . .
C05E C 0.6731(3) 1.0377(2) 0.23545(19) 0.0525(10) Uani 1 1 d . U . . .
H05I H 0.708581 1.040207 0.251509 0.063 Uiso 1 1 calc R . . . .
C05F C 0.4819(3) 0.3258(3) 0.1566(2) 0.0558(9) Uani 1 1 d . U . . .
H05J H 0.531304 0.299807 0.147539 0.067 Uiso 1 1 calc R . . . .
C05G C 0.9193(2) 0.8038(3) 0.28925(19) 0.0586(10) Uani 1 1 d . U . . .
H05K H 0.929901 0.838622 0.297483 0.070 Uiso 1 1 calc R . . . .
C05H C 0.8778(2) 0.6576(3) 0.2380(2) 0.0572(9) Uani 1 1 d . U . . .
C05I C 0.9330(3) 1.0085(3) 0.1621(2) 0.0561(11) Uani 1 1 d . U . . .
H05L H 0.931768 1.051458 0.166583 0.067 Uiso 1 1 calc R . . . .
C05J C 0.1859(2) 0.9719(2) 0.1599(2) 0.0534(10) Uani 1 1 d . U . . .
H05M H 0.144263 0.987565 0.142600 0.064 Uiso 1 1 calc R . . . .
C05K C 0.2033(2) 1.0195(2) 0.1749(2) 0.0544(10) Uani 1 1 d . U . . .
C05L C 0.9673(3) 0.2319(3) 0.4631(2) 0.0556(11) Uani 1 1 d . U . . .
H05N H 1.007055 0.249433 0.455622 0.083 Uiso 1 1 calc GR . . . .
H05O H 0.985001 0.179786 0.477732 0.083 Uiso 1 1 calc GR . . . .
H05P H 0.934477 0.254696 0.484985 0.083 Uiso 1 1 calc GR . . . .
C05M C 0.6562(3) 0.7057(3) 0.0954(2) 0.0597(10) Uani 1 1 d . U . . .
C05N C 0.9080(3) -0.0131(2) 0.4810(2) 0.0544(9) Uani 1 1 d . U . . .
H05Q H 0.955585 -0.027265 0.493432 0.065 Uiso 1 1 calc R . . . .
H05R H 0.892582 -0.055205 0.492860 0.065 Uiso 1 1 calc R . . . .
C05O C 0.7389(3) 1.1869(3) 0.1403(2) 0.0594(12) Uani 1 1 d . U . . .
H05S H 0.704071 1.170139 0.162762 0.071 Uiso 1 1 calc R . . . .
H05T H 0.719820 1.205500 0.108258 0.071 Uiso 1 1 calc R . . . .
C05P C 0.1895(3) 1.1628(3) -0.0070(2) 0.0606(11) Uani 1 1 d . U . . .
H05U H 0.209993 1.143870 -0.034187 0.073 Uiso 1 1 calc R . . . .
C05Q C 0.9166(3) 0.5832(3) 0.2555(2) 0.0644(11) Uani 1 1 d . U . . .
H05V H 0.908120 0.550165 0.244039 0.077 Uiso 1 1 calc R . . . .
C05R C 0.8551(3) 0.0493(2) 0.4990(2) 0.0563(10) Uani 1 1 d . U . . .
H05W H 0.806149 0.053399 0.494797 0.068 Uiso 1 1 calc R . . . .
H05X H 0.862076 0.037380 0.533028 0.068 Uiso 1 1 calc R . . . .
C05S C 0.4056(3) 0.8573(3) 0.4033(2) 0.0598(11) Uani 1 1 d . U . . .
H05Y H 0.453707 0.839769 0.389866 0.072 Uiso 1 1 calc R . . . .
H H 0.401829 0.821104 0.433490 0.072 Uiso 1 1 calc R . . . .
C05T C 0.9458(2) 0.6808(3) 0.2904(2) 0.0597(9) Uani 1 1 d . U . . .
C05U C 0.7355(3) 0.9633(3) 0.4390(2) 0.0584(11) Uani 1 1 d . U . . .
H05Z H 0.772857 0.958947 0.458222 0.088 Uiso 1 1 calc GR . . . .
HA H 0.695382 0.955652 0.459233 0.088 Uiso 1 1 calc GR . . . .
HB H 0.719858 1.011368 0.416146 0.088 Uiso 1 1 calc GR . . . .
C05V C 0.7520(3) 1.2466(3) 0.1527(2) 0.0592(11) Uani 1 1 d . U . . .
H05 H 0.779186 1.225049 0.182453 0.071 Uiso 1 1 calc R . . . .
C05W C 0.9121(3) 0.0092(2) 0.4273(2) 0.0561(9) Uani 1 1 d . U . . .
H0AA H 0.864782 0.023031 0.414671 0.067 Uiso 1 1 calc R . . . .
HC H 0.944826 -0.031606 0.416845 0.067 Uiso 1 1 calc R . . . .
C05X C 0.0417(3) 0.5541(3) 0.1513(2) 0.0569(10) Uani 1 1 d . U . . .
H1AA H 0.015643 0.524244 0.173692 0.068 Uiso 1 1 calc R . . . .
C05Y C 0.9843(3) 0.6039(3) 0.3075(2) 0.0675(11) Uani 1 1 d . U . . .
H2AA H 1.020051 0.585494 0.330133 0.081 Uiso 1 1 calc R . . . .
C05Z C 0.5600(3) 0.9038(3) 0.0345(2) 0.0581(11) Uani 1 1 d . U . . .
H3AA H 0.522137 0.933934 0.013578 0.070 Uiso 1 1 calc R . . . .
C060 C 0.5768(3) 0.8303(3) 0.0479(2) 0.0596(11) Uani 1 1 d . U . . .
H060 H 0.550893 0.810435 0.035945 0.071 Uiso 1 1 calc R . . . .
C061 C 0.7119(3) 0.6651(3) 0.1259(2) 0.0613(11) Uani 1 1 d . U . . .
H061 H 0.727617 0.614290 0.135435 0.074 Uiso 1 1 calc R . . . .
C062 C 0.9688(3) 0.5582(3) 0.2908(2) 0.0706(11) Uani 1 1 d . U . . .
H062 H 0.993373 0.508186 0.303021 0.085 Uiso 1 1 calc R . . . .
C063 C 0.9600(3) 0.7320(3) 0.3056(2) 0.0622(9) Uani 1 1 d . U . . .
C064 C 0.9942(3) 0.9467(3) 0.1731(2) 0.0600(11) Uani 1 1 d . U . . .
H064 H 1.033287 0.947701 0.186357 0.072 Uiso 1 1 calc R . . . .
C065 C -0.0119(3) 0.6138(3) 0.1133(2) 0.0610(12) Uani 1 1 d . U . . .
H06A H 0.012726 0.642645 0.090048 0.091 Uiso 1 1 calc GR . . . .
H06B H -0.050028 0.644676 0.128510 0.091 Uiso 1 1 calc GR . . . .
H06C H -0.031967 0.591331 0.097588 0.091 Uiso 1 1 calc GR . . . .
C066 C 0.8828(3) 0.1149(3) 0.5797(2) 0.0614(12) Uani 1 1 d . U . . .
H06D H 0.896340 0.133542 0.601484 0.092 Uiso 1 1 calc GR . . . .
H06E H 0.925457 0.088267 0.565068 0.092 Uiso 1 1 calc GR . . . .
H06F H 0.856980 0.082856 0.597077 0.092 Uiso 1 1 calc GR . . . .
C067 C 0.0917(3) 1.1166(3) 0.1521(3) 0.0722(16) Uani 1 1 d . U . . .
H06G H 0.064893 1.086980 0.172979 0.087 Uiso 1 1 calc R . . . .
H06H H 0.092039 1.114134 0.119851 0.087 Uiso 1 1 calc R . . . .
C068 C 0.5271(3) 0.0673(3) 0.3634(2) 0.0641(13) Uani 1 1 d . U . . .
H06I H 0.544868 0.016717 0.382214 0.096 Uiso 1 1 calc GR . . . .
H06J H 0.557361 0.075267 0.335401 0.096 Uiso 1 1 calc GR . . . .
H06K H 0.478611 0.080027 0.353838 0.096 Uiso 1 1 calc GR . . . .
C069 C 0.6795(3) 1.3020(3) 0.1603(2) 0.0641(12) Uani 1 1 d . U . . .
H06L H 0.652231 1.322695 0.131428 0.096 Uiso 1 1 calc GR . . . .
H06M H 0.687034 1.340099 0.168398 0.096 Uiso 1 1 calc GR . . . .
H06N H 0.653443 1.278119 0.185999 0.096 Uiso 1 1 calc GR . . . .
C06A C 1.0269(3) 0.7499(4) 0.3609(2) 0.0756(11) Uani 1 1 d . U . . .
H06O H 0.983104 0.792190 0.358725 0.091 Uiso 0.75 1 calc R . P A 1
H06P H 1.064455 0.767628 0.343002 0.091 Uiso 0.75 1 calc R . P A 1
H06Q H 1.073373 0.727239 0.376347 0.091 Uiso 0.25 1 calc R . P B 2
H06R H 1.023421 0.797558 0.338544 0.091 Uiso 0.25 1 calc R . P B 2
C06B C 0.1593(3) 1.2465(3) -0.0259(2) 0.0713(14) Uani 1 1 d . U . . .
H06S H 0.135599 1.265709 -0.000070 0.107 Uiso 1 1 calc GR . . . .
H06T H 0.125231 1.261724 -0.050624 0.107 Uiso 1 1 calc GR . . . .
H06U H 0.198046 1.264664 -0.038722 0.107 Uiso 1 1 calc GR . . . .
C06C C 0.7949(3) 1.2830(3) 0.1129(2) 0.0724(14) Uani 1 1 d . U . . .
H06V H 0.839190 1.246720 0.107168 0.109 Uiso 1 1 calc GR . . . .
H06W H 0.805647 1.318432 0.122236 0.109 Uiso 1 1 calc GR . . . .
H06X H 0.767218 1.307019 0.084131 0.109 Uiso 1 1 calc GR . . . .
C06D C 0.3921(3) 0.9298(3) 0.4115(3) 0.0721(13) Uani 1 1 d . U . . .
H06Y H 0.395843 0.965805 0.380675 0.087 Uiso 1 1 calc R . . . .
C06E C 0.1305(3) 1.1318(4) 0.0170(2) 0.0779(16) Uani 1 1 d . U . . .
H06Z H 0.151795 1.080062 0.031947 0.117 Uiso 1 1 calc GR . . . .
HD H 0.096930 1.140988 -0.006712 0.117 Uiso 1 1 calc GR . . . .
HE H 0.105553 1.155000 0.040838 0.117 Uiso 1 1 calc GR . . . .
C06F C 0.4302(4) 0.3274(3) 0.1225(2) 0.0761(15) Uani 1 1 d . U . . .
H06 H 0.381361 0.348313 0.132849 0.114 Uiso 1 1 calc GR . . . .
HF H 0.438967 0.278481 0.122523 0.114 Uiso 1 1 calc GR . . . .
HG H 0.437710 0.356540 0.090673 0.114 Uiso 1 1 calc GR . . . .
C06G C 0.4854(4) 0.0994(3) 0.4397(2) 0.0728(14) Uani 1 1 d . U . . .
H4AA H 0.437287 0.105805 0.432839 0.109 Uiso 1 1 calc GR . . . .
HH H 0.483382 0.132752 0.456491 0.109 Uiso 1 1 calc GR . . . .
HI H 0.508704 0.050078 0.459209 0.109 Uiso 1 1 calc GR . . . .
C06H C -0.0924(3) 1.0405(3) 0.2830(2) 0.0660(14) Uani 1 1 d . U . . .
H5CA H -0.119346 1.031683 0.262163 0.079 Uiso 1 1 calc R . . . .
HJ H -0.123256 1.050033 0.310198 0.079 Uiso 1 1 calc R . . . .
C06I C 0.6389(4) 0.5991(3) 0.0915(2) 0.0789(14) Uani 1 1 d . U . . .
H5AA H 0.691117 0.577817 0.089464 0.095 Uiso 1 1 calc R . . . .
HK H 0.624237 0.581669 0.124702 0.095 Uiso 1 1 calc R . . . .
C06J C 0.8473(3) 0.4791(4) 0.4418(3) 0.0838(15) Uani 1 1 d . U . . .
H4BA H 0.891719 0.471796 0.423531 0.126 Uiso 1 1 calc GR . . . .
HL H 0.807463 0.498624 0.420456 0.126 Uiso 1 1 calc GR . . . .
HM H 0.847320 0.433157 0.464163 0.126 Uiso 1 1 calc GR . . . .
O06K O 0.6682(3) 0.8231(3) 0.2093(3) 0.1196(19) Uani 1 1 d . U . . .
H6CA H 0.666736 0.867228 0.198489 0.179 Uiso 1 1 d G . . . .
HN H 0.625395 0.825742 0.206360 0.179 Uiso 1 1 d G . . . .
C06L C 0.1037(4) 0.5043(4) 0.1298(3) 0.0811(17) Uani 1 1 d . U . . .
H6AA H 0.085457 0.481910 0.112913 0.122 Uiso 1 1 calc GR . . . .
HO H 0.134839 0.466973 0.154840 0.122 Uiso 1 1 calc GR . . . .
HP H 0.130474 0.532169 0.107826 0.122 Uiso 1 1 calc GR . . . .
C06M C 0.6069(4) 0.5750(3) 0.0617(2) 0.0817(14) Uani 1 1 d . U . . .
H7AA H 0.554195 0.597045 0.063583 0.098 Uiso 1 1 calc R . . . .
C06N C 0.8904(4) 0.5594(5) 0.5317(3) 0.0967(18) Uani 1 1 d . U . . .
H5BA H 0.898593 0.602275 0.509205 0.116 Uiso 1 1 calc R . . . .
HQ H 0.841509 0.575909 0.544213 0.116 Uiso 1 1 calc R . . . .
C06O C 0.2893(4) 1.2505(4) 0.2455(3) 0.0988(17) Uani 1 1 d D U . . .
H8BA H 0.239205 1.264241 0.256246 0.119 Uiso 1 1 calc R . . . .
HR H 0.304319 1.292171 0.239855 0.119 Uiso 1 1 calc R . . . .
C06P C 0.8399(4) 0.5314(4) 0.4684(3) 0.0941(18) Uani 1 1 d . U . . .
H6BA H 0.840230 0.577123 0.444998 0.113 Uiso 1 1 calc R . . . .
HS H 0.792817 0.541122 0.484177 0.113 Uiso 1 1 calc R . . . .
C06Q C 0.2941(4) 1.2349(4) 0.2002(3) 0.0976(17) Uani 1 1 d D U . . .
H9BA H 0.281232 1.191738 0.206422 0.117 Uiso 1 1 calc R . . . .
HT H 0.344075 1.222678 0.189181 0.117 Uiso 1 1 calc R . . . .
C06R C 0.8262(4) 0.9175(5) 0.3799(3) 0.098(2) Uani 1 1 d . U . . .
H8AA H 0.813211 0.968005 0.360848 0.146 Uiso 1 1 calc GR . . . .
HU H 0.837599 0.887423 0.359121 0.146 Uiso 1 1 calc GR . . . .
HV H 0.867565 0.904282 0.398650 0.146 Uiso 1 1 calc GR . . . .
C06S C 0.0563(4) 1.1957(3) 0.1527(4) 0.123(3) Uani 1 1 d D U . . .
H9AA H 0.048897 1.194099 0.186479 0.148 Uiso 1 1 calc R . . . .
C06T C 0.6280(5) 0.4924(3) 0.0788(3) 0.0913(19) Uani 1 1 d . U . . .
H0BA H 0.679627 0.470342 0.077584 0.137 Uiso 1 1 calc GR . . . .
HW H 0.606894 0.477528 0.058450 0.137 Uiso 1 1 calc GR . . . .
HX H 0.610886 0.477118 0.111196 0.137 Uiso 1 1 calc GR . . . .
C06U C 0.3355(4) 1.1860(4) 0.2859(3) 0.110(2) Uani 1 1 d D U . . .
H0CA H 0.384790 1.170010 0.274968 0.165 Uiso 1 1 calc GR . . . .
HY H 0.317516 1.146293 0.294334 0.165 Uiso 1 1 calc GR . . . .
HZ H 0.332894 1.201632 0.313512 0.165 Uiso 1 1 calc GR . . . .
C06V C 0.9405(4) 0.5878(6) 0.5925(3) 0.112(2) Uani 1 1 d . U . . .
H7BA H 0.958664 0.622752 0.569233 0.167 Uiso 1 1 calc GR . . . .
H7CA H 0.971784 0.563038 0.619622 0.167 Uiso 1 1 calc GR . . . .
H8CA H 0.892846 0.612707 0.602860 0.167 Uiso 1 1 calc GR . . . .
C06W C 0.6323(5) 0.6006(4) 0.0086(3) 0.104(2) Uani 1 1 d . U . . .
H1BA H 0.621784 0.652495 -0.001372 0.156 Uiso 1 1 calc GR . . . .
H9CA H 0.607445 0.588983 -0.011587 0.156 Uiso 1 1 calc GR . . . .
H0DA H 0.683381 0.576046 0.005914 0.156 Uiso 1 1 calc GR . . . .
C06X C 0.2469(5) 1.2962(4) 0.1589(3) 0.115(2) Uani 1 1 d D U . . .
H1CA H 0.196510 1.304785 0.168181 0.138 Uiso 1 1 calc R . . . .
H1DA H 0.255984 1.340906 0.154510 0.138 Uiso 1 1 calc R . . . .
C06Y C 0.3203(4) 0.9569(4) 0.4327(3) 0.103(2) Uani 1 1 d . U . . .
H2BA H 0.284198 0.964464 0.411312 0.155 Uiso 1 1 calc GR . . . .
H2DA H 0.313637 1.002274 0.438093 0.155 Uiso 1 1 calc GR . . . .
H3DA H 0.316133 0.921550 0.462763 0.155 Uiso 1 1 calc GR . . . .
C06Z C 0.4503(4) 0.9186(4) 0.4444(3) 0.100(2) Uani 1 1 d . U . . .
H3BA H 0.444714 0.886187 0.475444 0.150 Uiso 1 1 calc GR . . . .
H4DA H 0.445826 0.964880 0.447479 0.150 Uiso 1 1 calc GR . . . .
H5DA H 0.496971 0.897683 0.431102 0.150 Uiso 1 1 calc GR . . . .
C070 C 0.6237(6) 0.7187(5) 0.4598(4) 0.156(3) Uani 1 1 d D U . . .
H07T H 0.618559 0.672666 0.477906 0.234 Uiso 1 1 calc GR . . . .
H07U H 0.627359 0.723263 0.426240 0.234 Uiso 1 1 calc GR . . . .
H07V H 0.582300 0.757874 0.465654 0.234 Uiso 1 1 calc GR . . . .
C071 C 0.4063(6) 0.7570(7) -0.0373(5) 0.173(3) Uani 1 1 d . U . . .
H07Z H 0.399328 0.765720 -0.070915 0.208 Uiso 1 1 calc R . . . .
H6DA H 0.362195 0.786804 -0.025020 0.208 Uiso 1 1 calc R . . . .
C072 C -0.0205(4) 1.2252(4) 0.1309(5) 0.138(4) Uani 1 1 d . U . . .
H07A H -0.016151 1.235668 0.096699 0.207 Uiso 1 1 calc GR . . . .
H07B H -0.049505 1.269099 0.138731 0.207 Uiso 1 1 calc GR . . . .
H07C H -0.042973 1.188912 0.144063 0.207 Uiso 1 1 calc GR . . . .
C073 C 0.2604(5) 1.2793(5) 0.1107(4) 0.129(3) Uani 1 1 d D U . . .
H07O H 0.310383 1.271742 0.100676 0.155 Uiso 1 1 calc R . . . .
H07P H 0.251413 1.234659 0.114656 0.155 Uiso 1 1 calc R . . . .
C074 C 0.6819(8) 0.7637(5) 0.5085(4) 0.175(4) Uani 1 1 d D U . . .
H07W H 0.654155 0.743043 0.535216 0.210 Uiso 1 1 calc R . . . .
H07X H 0.650316 0.812754 0.492458 0.210 Uiso 1 1 calc R . . . .
C075 C 0.9886(5) 0.6932(5) 0.4429(4) 0.074(2) Uani 0.6666 1 d . U P C 1
H07D H 0.946427 0.735928 0.441456 0.111 Uiso 0.6666 1 calc GR . P C 1
H07E H 1.003775 0.668987 0.475548 0.111 Uiso 0.6666 1 calc GR . P C 1
H07F H 0.977388 0.660523 0.430914 0.111 Uiso 0.6666 1 calc GR . P C 1
C076 C 0.8923(5) 0.5110(6) 0.5036(4) 0.125(3) Uani 1 1 d . U . . .
H07M H 0.939132 0.500273 0.487436 0.150 Uiso 1 1 calc R . . . .
H07N H 0.891436 0.465228 0.526604 0.150 Uiso 1 1 calc R . . . .
C077 C 0.3649(8) 0.5742(9) 0.0321(5) 0.185(4) Uani 1 1 d . U . . .
H07 H 0.379670 0.569798 0.063252 0.222 Uiso 1 1 calc R . . . .
H7DA H 0.403801 0.539818 0.019198 0.222 Uiso 1 1 calc R . . . .
C078 C 1.0482(5) 0.7154(5) 0.4128(3) 0.0704(14) Uani 0.6666 1 d . U P C 1
H078 H 1.058682 0.750013 0.424186 0.084 Uiso 0.6666 1 calc R . P C 1
C079 C 0.6947(6) 0.7227(5) 0.4759(4) 0.162(3) Uani 1 1 d D U . . .
H07Y H 0.726836 0.673309 0.490683 0.195 Uiso 1 1 calc R . . . .
H8DA H 0.719118 0.744354 0.447517 0.195 Uiso 1 1 calc R . . . .
C07A C 0.4186(7) 0.6733(8) -0.0094(5) 0.175(3) Uani 1 1 d . U . . .
H2CA H 0.463781 0.639472 0.001241 0.211 Uiso 1 1 calc R . . . .
C07B C 0.4687(6) 0.7828(8) -0.0333(5) 0.179(4) Uani 1 1 d . U . . .
H3CA H 0.477451 0.813918 -0.064067 0.268 Uiso 1 1 calc GR . . . .
H9DA H 0.511633 0.740981 -0.023105 0.268 Uiso 1 1 calc GR . . . .
H0EA H 0.455385 0.809440 -0.010358 0.268 Uiso 1 1 calc GR . . . .
C07C C 0.0934(5) 1.2431(4) 0.1314(6) 0.170(5) Uani 1 1 d D U . . .
H07G H 0.137857 1.226399 0.147818 0.256 Uiso 1 1 calc GR . . . .
H07H H 0.064480 1.291175 0.133232 0.256 Uiso 1 1 calc GR . . . .
H07I H 0.103613 1.244891 0.098375 0.256 Uiso 1 1 calc GR . . . .
C07E C 1.1185(5) 0.6477(5) 0.4135(4) 0.077(2) Uani 0.6666 1 d . U P C 1
H07J H 1.106157 0.609379 0.409225 0.116 Uiso 0.6666 1 calc GR . P C 1
H07K H 1.141766 0.630464 0.443754 0.116 Uiso 0.6666 1 calc GR . P C 1
H07L H 1.150626 0.661724 0.388023 0.116 Uiso 0.6666 1 calc GR . P C 1
C07F C 0.2120(6) 1.3410(6) 0.0728(4) 0.152(4) Uani 1 1 d D U . . .
H07Q H 0.219986 1.328808 0.043402 0.229 Uiso 1 1 calc GR . . . .
H07R H 0.222436 1.384678 0.067845 0.229 Uiso 1 1 calc GR . . . .
H07S H 0.162473 1.349093 0.083037 0.229 Uiso 1 1 calc GR . . . .
C7G C 0.8015(8) 0.8166(6) 0.5759(5) 0.190(4) Uani 1 1 d D U . . .
H7GA H 0.823893 0.838913 0.547184 0.284 Uiso 1 1 calc GR . . . .
H7GB H 0.832255 0.766818 0.589693 0.284 Uiso 1 1 calc GR . . . .
H7GC H 0.794169 0.843129 0.598521 0.284 Uiso 1 1 calc GR . . . .
C7H C 0.7451(9) 0.7728(6) 0.5316(4) 0.189(4) Uani 1 1 d D U . . .
H7HA H 0.775610 0.723824 0.548921 0.227 Uiso 1 1 calc R . . . .
H7HB H 0.774077 0.791598 0.505046 0.227 Uiso 1 1 calc R . . . .
C07I C 0.3550(8) 0.6536(10) -0.0018(6) 0.199(4) Uani 1 1 d . U . . .
H4CA H 0.311256 0.685643 -0.016031 0.238 Uiso 1 1 calc R . . . .
C9 C 0.9377(6) 0.5342(7) 0.5709(4) 0.157(4) Uani 1 1 d . U . . .
H9A H 0.986244 0.510846 0.560072 0.188 Uiso 1 1 calc R . . . .
H9B H 0.924434 0.496643 0.596064 0.188 Uiso 1 1 calc R . . . .
C12 C 0.7306(9) 0.8179(8) 0.5642(6) 0.203(5) Uani 1 1 d D U . . .
H12A H 0.706207 0.798112 0.593297 0.243 Uiso 1 1 calc R . . . .
H12B H 0.700054 0.867751 0.548694 0.243 Uiso 1 1 calc R . . . .
C26 C 0.2954(9) 0.5510(10) 0.0396(6) 0.218(5) Uani 1 1 d . U . . .
H26A H 0.252799 0.594062 0.032497 0.327 Uiso 1 1 calc GR . . . .
H26B H 0.292733 0.521853 0.072295 0.327 Uiso 1 1 calc GR . . . .
H26C H 0.298688 0.523050 0.018550 0.327 Uiso 1 1 calc GR . . . .
C1 C 0.9673(7) 0.7549(9) 0.3959(6) 0.0607(19) Uani 0.3333 1 d . U P C 2
H1 H 0.923022 0.788716 0.378623 0.073 Uiso 0.3333 1 calc R . P C 2
C2 C 0.9892(9) 0.7949(10) 0.4219(6) 0.070(3) Uani 0.3333 1 d . U P C 2
H2A H 1.028722 0.761323 0.442531 0.105 Uiso 0.3333 1 calc GR . P C 2
H2B H 0.949043 0.816065 0.440810 0.105 Uiso 0.3333 1 calc GR . P C 2
H2C H 1.003744 0.832931 0.399056 0.105 Uiso 0.3333 1 calc GR . P C 2
C8 C 0.9513(9) 0.6868(10) 0.4292(7) 0.068(3) Uani 0.3333 1 d . U P C 2
H8A H 0.930004 0.668740 0.410981 0.103 Uiso 0.3333 1 calc GR . P C 2
H8B H 0.918422 0.699807 0.454356 0.103 Uiso 0.3333 1 calc GR . P C 2
H8C H 0.995443 0.649556 0.442879 0.103 Uiso 0.3333 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S001 C03F 1.730(5) . ?
S001 C03Z 1.712(5) . ?
S002 C04I 1.717(5) . ?
S002 C04U 1.718(5) . ?
P3 F007 1.600(3) . ?
P3 F008 1.607(3) . ?
P3 F00C 1.590(3) . ?
P3 F00E 1.588(3) . ?
P3 F0H 1.599(3) . ?
P3 F00M 1.592(3) . ?
Cl04 C06H 1.774(6) . ?
Cl05 C06H 1.750(6) . ?
Mg6 O0A 2.393(4) . ?
Mg6 O00B 2.412(4) . ?
Mg6 Cl0P 2.400(3) . ?
Mg6 N00V 2.686(3) . ?
Mg6 Cl1A 2.361(3) . ?
Mg6 N01F 2.743(4) . ?
O009 C034 1.341(5) . ?
O009 C04Y 1.438(5) . ?
O0A C02I 1.213(5) . ?
O00B C02F 1.215(5) . ?
O00D C02N 1.348(5) . ?
O00D C046 1.433(5) . ?
O00F C038 1.226(5) . ?
O00G C02L 1.351(5) . ?
O00G C044 1.441(5) . ?
O00I C03B 1.356(5) . ?
O00I C054 1.434(5) . ?
O00J C031 1.227(5) . ?
O00K C03O 1.349(5) . ?
O00K C045 1.441(5) . ?
O00L C02Q 1.232(5) . ?
O00N C032 1.222(5) . ?
O00O N01G 1.233(5) . ?
O00Q C03R 1.217(5) . ?
O00R C03W 1.354(5) . ?
O00R C05S 1.437(6) . ?
O00S C03T 1.222(5) . ?
O00T C04B 1.217(5) . ?
O00U C056 1.339(5) . ?
O00U C05O 1.447(6) . ?
N00V C021 1.327(5) . ?
N00V C026 1.367(5) . ?
N00W H00W 0.8600 . ?
N00W C02B 1.402(5) . ?
N00W C038 1.362(5) . ?
N00X C02P 1.371(5) . ?
N00X C03A 1.310(5) . ?
O00Y C04N 1.223(6) . ?
O00Z C052 1.229(5) . ?
N010 C022 1.361(5) . ?
N010 C02K 1.321(5) . ?
O011 C04C 1.222(5) . ?
N012 C027 1.352(5) . ?
N012 C02H 1.341(6) . ?
N013 C02T 1.333(5) . ?
N013 C041 1.333(6) . ?
N014 H014 0.8600 . ?
N014 C021 1.380(5) . ?
N014 C02F 1.377(5) . ?
N015 C026 1.368(5) . ?
N015 C02M 1.327(5) . ?
N016 C02P 1.354(6) . ?
N016 C02U 1.326(6) . ?
N017 C023 1.381(5) . ?
N017 C039 1.318(5) . ?
N018 H018 0.8600 . ?
N018 C02C 1.399(5) . ?
N018 C02I 1.371(6) . ?
N019 C02R 1.329(5) . ?
N019 C03D 1.361(5) . ?
N01B H01B 0.8600 . ?
N01B C02Q 1.365(5) . ?
N01B C02Y 1.394(5) . ?
N01C H01C 0.8600 . ?
N01C C02T 1.408(5) . ?
N01C C031 1.344(5) . ?
N01D H01D 0.8600 . ?
N01D C02R 1.390(5) . ?
N01D C03T 1.358(5) . ?
N01E C029 1.318(5) . ?
N01E C02D 1.366(5) . ?
N01F C02C 1.322(5) . ?
N01F C02S 1.367(5) . ?
N01G O01Z 1.206(5) . ?
N01G C02V 1.463(6) . ?
O1H C05K 1.339(6) . ?
O1H C067 1.427(6) . ?
N01I H01I 0.8600 . ?
N01I C03A 1.403(6) . ?
N01I C03R 1.372(6) . ?
N01J C03M 1.348(6) . ?
N01J C03Y 1.347(5) . ?
N01K C037 1.335(6) . ?
N01K C03J 1.341(5) . ?
O1L C063 1.362(6) . ?
O1L C06A 1.460(8) . ?
N01M H01M 0.8600 . ?
N01M C032 1.360(6) . ?
N01M C041 1.382(6) . ?
O01N C05M 1.358(6) . ?
O01N C06I 1.460(7) . ?
N01O H01O 0.8600 . ?
N01O C03H 1.395(6) . ?
N01O C04C 1.358(5) . ?
N01P C04E 1.367(6) . ?
N01P C04L 1.315(5) . ?
N01Q C02S 1.365(5) . ?
N01Q C03I 1.326(5) . ?
N01R H01R 0.8600 . ?
N01R C037 1.397(6) . ?
N01R C04N 1.354(6) . ?
O01S N01U 1.236(5) . ?
N01T C049 1.339(6) . ?
N01T C050 1.362(6) . ?
N01U O020 1.201(6) . ?
N01U C03V 1.466(6) . ?
N01V C033 1.325(5) . ?
N01V C03D 1.357(5) . ?
N01W C04O 1.375(6) . ?
N01W C05C 1.312(6) . ?
N01X H01X 0.8600 . ?
N01X C03J 1.401(6) . ?
N01X C04B 1.353(5) . ?
N01Y H01Y 0.8600 . ?
N01Y C052 1.347(7) . ?
N01Y C05H 1.409(7) . ?
C021 C025 1.419(6) . ?
C022 C02B 1.428(6) . ?
C022 C02G 1.421(6) . ?
C023 C02X 1.425(5) . ?
C023 C02Y 1.422(6) . ?
C024 C02D 1.414(6) . ?
C024 C02L 1.432(6) . ?
C024 C03Q 1.406(6) . ?
C025 H025 0.9300 . ?
C025 C02O 1.338(6) . ?
C026 C028 1.414(5) . ?
C027 C02F 1.493(6) . ?
C027 C02J 1.387(6) . ?
C028 C02O 1.417(6) . ?
C028 C034 1.418(6) . ?
C029 C02A 1.392(6) . ?
C029 C02Q 1.506(5) . ?
C02A H02A 0.9300 . ?
C02A C02L 1.363(6) . ?
C02B C036 1.377(6) . ?
C02C C02W 1.418(6) . ?
C02D C02V 1.431(6) . ?
C02E C02S 1.404(6) . ?
C02E C03L 1.419(6) . ?
C02E C03O 1.428(6) . ?
C02G C02N 1.431(6) . ?
C02G C03C 1.411(6) . ?
C02H C02Z 1.400(6) . ?
C02H C04I 1.477(6) . ?
C02I C03M 1.497(6) . ?
C02J H02J 0.9300 . ?
C02J C047 1.382(7) . ?
C02K C031 1.507(6) . ?
C02K C03N 1.400(6) . ?
C02M C035 1.395(6) . ?
C02M C03T 1.514(6) . ?
C02N C03N 1.365(6) . ?
C02O H02O 0.9300 . ?
C02P C030 1.399(6) . ?
C02R C04J 1.418(6) . ?
C02T C04R 1.387(6) . ?
C02U C032 1.505(6) . ?
C02U C05J 1.407(6) . ?
C02V C04G 1.362(6) . ?
C02W H02W 0.9300 . ?
C02W C03L 1.354(6) . ?
C02X C03W 1.410(6) . ?
C02X C04F 1.425(6) . ?
C02Y C03X 1.378(6) . ?
C02Z H02Z 0.9300 . ?
C02Z C047 1.374(6) . ?
C030 C04K 1.408(7) . ?
C030 C05K 1.438(6) . ?
C033 C04B 1.516(6) . ?
C033 C04M 1.404(6) . ?
C034 C035 1.373(6) . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C036 C04P 1.409(6) . ?
C037 C05E 1.398(6) . ?
C038 C039 1.513(6) . ?
C039 C03P 1.408(5) . ?
C03A C04V 1.424(6) . ?
C03B C03E 1.423(6) . ?
C03B C04M 1.367(6) . ?
C03C H03C 0.9300 . ?
C03C C04P 1.361(6) . ?
C03D C03E 1.410(6) . ?
C03E C04H 1.425(6) . ?
C03F C03Y 1.454(6) . ?
C03F C04S 1.360(6) . ?
C03G H03G 0.9800 . ?
C03G C03K 1.326(7) . ?
C03G C03U 1.481(6) . ?
C03G C051 1.512(6) . ?
C03H C04O 1.433(6) . ?
C03H C04W 1.370(7) . ?
C03I C03R 1.506(6) . ?
C03I C048 1.396(6) . ?
C03J C058 1.381(6) . ?
C03K H03K 0.9800 . ?
C03K C042 1.497(6) . ?
C03K C05R 1.525(6) . ?
C03L H03L 0.9300 . ?
C03M C043 1.381(7) . ?
C03N H03N 0.9300 . ?
C03O C048 1.366(6) . ?
C03P H03P 0.9300 . ?
C03P C03W 1.368(6) . ?
C03Q H03Q 0.9300 . ?
C03Q C04Q 1.373(6) . ?
C03S H03S 0.9300 . ?
C03S C03Y 1.395(7) . ?
C03S C055 1.374(7) . ?
C03U C03Z 1.384(6) . ?
C03U C04S 1.421(6) . ?
C03V C04E 1.434(6) . ?
C03V C059 1.372(7) . ?
C03X H03X 0.9300 . ?
C03X C04D 1.399(6) . ?
C03Z C05L 1.498(7) . ?
C040 H040 0.9300 . ?
C040 C042 1.436(6) . ?
C040 C04I 1.382(6) . ?
C041 C04Z 1.397(6) . ?
C042 C04U 1.368(7) . ?
C043 H043 0.9300 . ?
C043 C055 1.386(6) . ?
C044 H04A 0.9700 . ?
C044 H04B 0.9700 . ?
C044 C05X 1.495(6) . ?
C045 H04C 0.9700 . ?
C045 H04D 0.9700 . ?
C045 C053 1.493(7) . ?
C046 H04E 0.9700 . ?
C046 H04F 0.9700 . ?
C046 C057 1.507(6) . ?
C047 H047 0.9300 . ?
C048 H048 0.9300 . ?
C049 C04N 1.499(7) . ?
C049 C05G 1.411(7) . ?
C04A C04E 1.410(6) . ?
C04A C056 1.434(6) . ?
C04A C05I 1.416(7) . ?
C04C C04L 1.510(6) . ?
C04D H04G 0.9300 . ?
C04D C04F 1.350(6) . ?
C04F H04H 0.9300 . ?
C04G H04I 0.9300 . ?
C04G C04Q 1.391(7) . ?
C04H H04J 0.9300 . ?
C04H C04J 1.361(6) . ?
C04J H04K 0.9300 . ?
C04K H04L 0.9300 . ?
C04K C04V 1.357(6) . ?
C04L C04T 1.397(6) . ?
C04M H04M 0.9300 . ?
C04O C05B 1.414(7) . ?
C04P H04P 0.9300 . ?
C04Q H04Q 0.9300 . ?
C04R H04R 0.9300 . ?
C04R C04X 1.386(6) . ?
C04S H04S 0.9300 . ?
C04T H04T 0.9300 . ?
C04T C056 1.385(6) . ?
C04U C066 1.511(7) . ?
C04V H04V 0.9300 . ?
C04W H04W 0.9300 . ?
C04W C05Z 1.421(7) . ?
C04X H04X 0.9300 . ?
C04X C04Z 1.378(7) . ?
C04Y H04N 0.9700 . ?
C04Y H04O 0.9700 . ?
C04Y C05F 1.520(6) . ?
C04Z H04Z 0.9300 . ?
C050 C05H 1.425(8) . ?
C050 C05T 1.415(7) . ?
C051 H05A 0.9700 . ?
C051 H05B 0.9700 . ?
C051 C05W 1.513(6) . ?
C052 C05C 1.500(7) . ?
C053 H053 0.9800 . ?
C053 C05U 1.518(7) . ?
C053 C06R 1.496(9) . ?
C054 H05C 0.9700 . ?
C054 H05D 0.9700 . ?
C054 C05P 1.516(7) . ?
C055 H055 0.9300 . ?
C057 H057 0.9800 . ?
C057 C068 1.520(7) . ?
C057 C06G 1.512(8) . ?
C058 H058 0.9300 . ?
C058 C05D 1.375(7) . ?
C059 H059 0.9300 . ?
C059 C064 1.390(7) . ?
C05A H05E 0.9600 . ?
C05A H05F 0.9600 . ?
C05A H05G 0.9600 . ?
C05A C05F 1.512(8) . ?
C05B C05M 1.429(7) . ?
C05B C060 1.417(7) . ?
C05C C061 1.411(7) . ?
C05D H05H 0.9300 . ?
C05D C05E 1.386(7) . ?
C05E H05I 0.9300 . ?
C05F H05J 0.9800 . ?
C05F C06F 1.521(7) . ?
C05G H05K 0.9300 . ?
C05G C063 1.354(7) . ?
C05H C05Q 1.389(7) . ?
C05I H05L 0.9300 . ?
C05I C064 1.379(7) . ?
C05J H05M 0.9300 . ?
C05J C05K 1.367(7) . ?
C05L H05N 0.9600 . ?
C05L H05O 0.9600 . ?
C05L H05P 0.9600 . ?
C05M C061 1.354(8) . ?
C05N H05Q 0.9700 . ?
C05N H05R 0.9700 . ?
C05N C05R 1.532(7) . ?
C05N C05W 1.495(8) . ?
C05O H05S 0.9700 . ?
C05O H05T 0.9700 . ?
C05O C05V 1.510(6) . ?
C05P H05U 0.9800 . ?
C05P C06B 1.532(8) . ?
C05P C06E 1.526(8) . ?
C05Q H05V 0.9300 . ?
C05Q C062 1.408(8) . ?
C05R H05W 0.9700 . ?
C05R H05X 0.9700 . ?
C05S H05Y 0.9700 . ?
C05S H 0.9700 . ?
C05S C06D 1.516(7) . ?
C05T C05Y 1.429(7) . ?
C05T C063 1.403(8) . ?
C05U H05Z 0.9600 . ?
C05U HA 0.9600 . ?
C05U HB 0.9600 . ?
C05V H05 0.9800 . ?
C05V C069 1.517(7) . ?
C05V C06C 1.515(8) . ?
C05W H0AA 0.9700 . ?
C05W HC 0.9700 . ?
C05X H1AA 0.9800 . ?
C05X C065 1.536(7) . ?
C05X C06L 1.505(8) . ?
C05Y H2AA 0.9300 . ?
C05Y C062 1.338(9) . ?
C05Z H3AA 0.9300 . ?
C05Z C060 1.354(7) . ?
C060 H060 0.9300 . ?
C061 H061 0.9300 . ?
C062 H062 0.9300 . ?
C064 H064 0.9300 . ?
C065 H06A 0.9600 . ?
C065 H06B 0.9600 . ?
C065 H06C 0.9600 . ?
C066 H06D 0.9600 . ?
C066 H06E 0.9600 . ?
C066 H06F 0.9600 . ?
C067 H06G 0.9700 . ?
C067 H06H 0.9700 . ?
C067 C06S 1.525(9) . ?
C068 H06I 0.9600 . ?
C068 H06J 0.9600 . ?
C068 H06K 0.9600 . ?
C069 H06L 0.9600 . ?
C069 H06M 0.9600 . ?
C069 H06N 0.9600 . ?
C06A H06O 0.9700 . ?
C06A H06P 0.9700 . ?
C06A H06Q 0.9700 . ?
C06A H06R 0.9700 . ?
C06A C078 1.505(11) . ?
C06A C1 1.459(17) . ?
C06B H06S 0.9600 . ?
C06B H06T 0.9600 . ?
C06B H06U 0.9600 . ?
C06C H06V 0.9600 . ?
C06C H06W 0.9600 . ?
C06C H06X 0.9600 . ?
C06D H06Y 0.9800 . ?
C06D C06Y 1.465(10) . ?
C06D C06Z 1.518(9) . ?
C06E H06Z 0.9600 . ?
C06E HD 0.9600 . ?
C06E HE 0.9600 . ?
C06F H06 0.9600 . ?
C06F HF 0.9600 . ?
C06F HG 0.9600 . ?
C06G H4AA 0.9600 . ?
C06G HH 0.9600 . ?
C06G HI 0.9600 . ?
C06H H5CA 0.9700 . ?
C06H HJ 0.9700 . ?
C06I H5AA 0.9700 . ?
C06I HK 0.9700 . ?
C06I C06M 1.455(9) . ?
C06J H4BA 0.9600 . ?
C06J HL 0.9600 . ?
C06J HM 0.9600 . ?
C06J C06P 1.490(11) . ?
O06K H6CA 0.8502 . ?
O06K HN 0.8502 . ?
C06L H6AA 0.9600 . ?
C06L HO 0.9600 . ?
C06L HP 0.9600 . ?
C06M H7AA 0.9800 . ?
C06M C06T 1.515(9) . ?
C06M C06W 1.558(10) . ?
C06N H5BA 0.9700 . ?
C06N HQ 0.9700 . ?
C06N C076 1.484(12) . ?
C06N C9 1.429(12) . ?
C06O H8BA 0.9700 . ?
C06O HR 0.9700 . ?
C06O C06Q 1.460(10) . ?
C06O C06U 1.546(10) . ?
C06P H6BA 0.9700 . ?
C06P HS 0.9700 . ?
C06P C076 1.426(11) . ?
C06Q H9BA 0.9700 . ?
C06Q HT 0.9700 . ?
C06Q C06X 1.544(10) . ?
C06R H8AA 0.9600 . ?
C06R HU 0.9600 . ?
C06R HV 0.9600 . ?
C06S H9AA 0.9800 . ?
C06S C072 1.566(9) . ?
C06S C07C 1.379(11) . ?
C06T H0BA 0.9600 . ?
C06T HW 0.9600 . ?
C06T HX 0.9600 . ?
C06U H0CA 0.9600 . ?
C06U HY 0.9600 . ?
C06U HZ 0.9600 . ?
C06V H7BA 0.9600 . ?
C06V H7CA 0.9600 . ?
C06V H8CA 0.9600 . ?
C06V C9 1.470(14) . ?
C06W H1BA 0.9600 . ?
C06W H9CA 0.9600 . ?
C06W H0DA 0.9600 . ?
C06X H1CA 0.9700 . ?
C06X H1DA 0.9700 . ?
C06X C073 1.541(11) . ?
C06Y H2BA 0.9600 . ?
C06Y H2DA 0.9600 . ?
C06Y H3DA 0.9600 . ?
C06Z H3BA 0.9600 . ?
C06Z H4DA 0.9600 . ?
C06Z H5DA 0.9600 . ?
C070 H07T 0.9600 . ?
C070 H07U 0.9600 . ?
C070 H07V 0.9600 . ?
C070 C079 1.592(13) . ?
C071 H07Z 0.9700 . ?
C071 H6DA 0.9700 . ?
C071 C07A 1.59(2) . ?
C071 C07B 1.555(19) . ?
C072 H07A 0.9600 . ?
C072 H07B 0.9600 . ?
C072 H07C 0.9600 . ?
C073 H07O 0.9700 . ?
C073 H07P 0.9700 . ?
C073 C07F 1.500(11) . ?
C074 H07W 0.9700 . ?
C074 H07X 0.9700 . ?
C074 C079 1.421(13) . ?
C074 C7H 1.608(14) . ?
C075 H07D 0.9600 . ?
C075 H07E 0.9600 . ?
C075 H07F 0.9600 . ?
C075 C078 1.502(14) . ?
C076 H07M 0.9700 . ?
C076 H07N 0.9700 . ?
C077 H07 0.9700 . ?
C077 H7DA 0.9700 . ?
C077 C07I 1.57(2) . ?
C077 C26 1.59(2) . ?
C078 H078 0.9800 . ?
C078 C07E 1.567(12) . ?
C079 H07Y 0.9700 . ?
C079 H8DA 0.9700 . ?
C07A H2CA 0.9300 . ?
C07A C07I 1.44(2) . ?
C07B H3CA 0.9600 . ?
C07B H9DA 0.9600 . ?
C07B H0EA 0.9600 . ?
C07C H07G 0.9600 . ?
C07C H07H 0.9600 . ?
C07C H07I 0.9600 . ?
C07E H07J 0.9600 . ?
C07E H07K 0.9600 . ?
C07E H07L 0.9600 . ?
C07F H07Q 0.9600 . ?
C07F H07R 0.9600 . ?
C07F H07S 0.9600 . ?
C7G H7GA 0.9600 . ?
C7G H7GB 0.9600 . ?
C7G H7GC 0.9600 . ?
C7G C12 1.491(15) . ?
C7H H7HA 0.9700 . ?
C7H H7HB 0.9700 . ?
C7H C12 1.482(14) . ?
C07I H4CA 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C1 H1 0.9800 . ?
C1 C2 1.50(2) . ?
C1 C8 1.54(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
C03Z S001 C03F 92.3(2) . . ?
C04I S002 C04U 92.9(2) . . ?
F007 P3 F008 89.58(16) . . ?
F00C P3 F007 89.26(16) . . ?
F00C P3 F008 89.61(15) . . ?
F00C P3 F0H 90.39(17) . . ?
F00C P3 F00M 90.65(18) . . ?
F00E P3 F007 89.98(17) . . ?
F00E P3 F008 89.65(16) . . ?
F00E P3 F00C 178.9(2) . . ?
F00E P3 F0H 90.34(17) . . ?
F00E P3 F00M 90.10(18) . . ?
F0H P3 F007 90.31(16) . . ?
F0H P3 F008 179.9(2) . . ?
F00M P3 F007 179.42(17) . . ?
F00M P3 F008 89.85(17) . . ?
F00M P3 F0H 90.26(18) . . ?
O0A Mg6 O00B 96.20(12) . . ?
O0A Mg6 Cl0P 148.36(14) . . ?
O0A Mg6 N00V 77.51(11) . . ?
O0A Mg6 N01F 65.70(11) . . ?
O00B Mg6 N00V 67.77(11) . . ?
O00B Mg6 N01F 73.98(11) . . ?
Cl0P Mg6 O00B 111.87(13) . . ?
Cl0P Mg6 N00V 99.25(11) . . ?
Cl0P Mg6 N01F 134.78(12) . . ?
N00V Mg6 N01F 122.58(11) . . ?
Cl1A Mg6 O0A 87.12(14) . . ?
Cl1A Mg6 O00B 153.46(14) . . ?
Cl1A Mg6 Cl0P 74.39(13) . . ?
Cl1A Mg6 N00V 138.20(15) . . ?
Cl1A Mg6 N01F 83.62(13) . . ?
C034 O009 C04Y 118.6(3) . . ?
C02I O0A Mg6 116.5(3) . . ?
C02F O00B Mg6 137.7(3) . . ?
C02N O00D C046 117.1(3) . . ?
C02L O00G C044 118.0(3) . . ?
C03B O00I C054 118.5(3) . . ?
C03O O00K C045 116.6(3) . . ?
C03W O00R C05S 117.6(4) . . ?
C056 O00U C05O 117.5(3) . . ?
C021 N00V Mg6 130.9(3) . . ?
C021 N00V C026 116.8(3) . . ?
C026 N00V Mg6 111.7(2) . . ?
C02B N00W H00W 116.3 . . ?
C038 N00W H00W 116.3 . . ?
C038 N00W C02B 127.3(4) . . ?
C03A N00X C02P 116.7(3) . . ?
C02K N010 C022 117.2(3) . . ?
C02H N012 C027 117.8(4) . . ?
C02T N013 C041 118.0(4) . . ?
C021 N014 H014 114.9 . . ?
C02F N014 H014 114.9 . . ?
C02F N014 C021 130.3(3) . . ?
C02M N015 C026 116.0(3) . . ?
C02U N016 C02P 117.3(4) . . ?
C039 N017 C023 116.7(3) . . ?
C02C N018 H018 116.4 . . ?
C02I N018 H018 116.4 . . ?
C02I N018 C02C 127.2(4) . . ?
C02R N019 C03D 118.4(4) . . ?
C02Q N01B H01B 116.1 . . ?
C02Q N01B C02Y 127.8(4) . . ?
C02Y N01B H01B 116.1 . . ?
C02T N01C H01C 115.3 . . ?
C031 N01C H01C 115.3 . . ?
C031 N01C C02T 129.5(3) . . ?
C02R N01D H01D 115.8 . . ?
C03T N01D H01D 115.8 . . ?
C03T N01D C02R 128.5(4) . . ?
C029 N01E C02D 116.8(3) . . ?
C02C N01F Mg6 123.0(3) . . ?
C02C N01F C02S 116.8(4) . . ?
C02S N01F Mg6 119.9(3) . . ?
O00O N01G C02V 117.1(3) . . ?
O01Z N01G O00O 122.6(4) . . ?
O01Z N01G C02V 120.3(4) . . ?
C05K O1H C067 118.4(4) . . ?
C03A N01I H01I 115.5 . . ?
C03R N01I H01I 115.5 . . ?
C03R N01I C03A 128.9(3) . . ?
C03Y N01J C03M 117.8(4) . . ?
C037 N01K C03J 118.4(4) . . ?
C063 O1L C06A 119.7(4) . . ?
C032 N01M H01M 114.5 . . ?
C032 N01M C041 131.0(4) . . ?
C041 N01M H01M 114.5 . . ?
C05M O01N C06I 116.1(5) . . ?
C03H N01O H01O 115.8 . . ?
C04C N01O H01O 115.8 . . ?
C04C N01O C03H 128.4(4) . . ?
C04L N01P C04E 116.4(4) . . ?
C03I N01Q C02S 116.2(4) . . ?
C037 N01R H01R 115.6 . . ?
C04N N01R H01R 115.6 . . ?
C04N N01R C037 128.8(4) . . ?
C049 N01T C050 117.0(4) . . ?
O01S N01U C03V 116.2(4) . . ?
O020 N01U O01S 124.9(4) . . ?
O020 N01U C03V 118.9(4) . . ?
C033 N01V C03D 116.9(4) . . ?
C05C N01W C04O 116.9(4) . . ?
C03J N01X H01X 115.1 . . ?
C04B N01X H01X 115.1 . . ?
C04B N01X C03J 129.7(3) . . ?
C052 N01Y H01Y 115.9 . . ?
C052 N01Y C05H 128.1(4) . . ?
C05H N01Y H01Y 115.9 . . ?
N00V C021 N014 119.6(3) . . ?
N00V C021 C025 123.9(4) . . ?
N014 C021 C025 116.5(4) . . ?
N010 C022 C02B 118.6(3) . . ?
N010 C022 C02G 122.9(4) . . ?
C02G C022 C02B 118.5(4) . . ?
N017 C023 C02X 122.1(4) . . ?
N017 C023 C02Y 118.9(3) . . ?
C02Y C023 C02X 118.9(4) . . ?
C02D C024 C02L 117.3(3) . . ?
C03Q C024 C02D 120.9(4) . . ?
C03Q C024 C02L 121.9(4) . . ?
C021 C025 H025 120.2 . . ?
C02O C025 C021 119.5(4) . . ?
C02O C025 H025 120.2 . . ?
N00V C026 N015 114.8(3) . . ?
N00V C026 C028 122.6(4) . . ?
N015 C026 C028 122.6(4) . . ?
N012 C027 C02F 116.8(4) . . ?
N012 C027 C02J 123.7(4) . . ?
C02J C027 C02F 119.4(4) . . ?
C026 C028 C02O 118.1(4) . . ?
C026 C028 C034 118.3(4) . . ?
C02O C028 C034 123.6(4) . . ?
N01E C029 C02A 126.2(4) . . ?
N01E C029 C02Q 115.8(3) . . ?
C02A C029 C02Q 118.0(4) . . ?
C029 C02A H02A 121.3 . . ?
C02L C02A C029 117.4(4) . . ?
C02L C02A H02A 121.3 . . ?
N00W C02B C022 116.3(4) . . ?
C036 C02B N00W 124.1(4) . . ?
C036 C02B C022 119.5(4) . . ?
N018 C02C C02W 118.6(4) . . ?
N01F C02C N018 117.5(4) . . ?
N01F C02C C02W 123.9(4) . . ?
N01E C02D C024 122.2(4) . . ?
N01E C02D C02V 121.3(4) . . ?
C024 C02D C02V 116.4(4) . . ?
C02S C02E C03L 117.6(4) . . ?
C02S C02E C03O 118.1(4) . . ?
C03L C02E C03O 124.3(4) . . ?
O00B C02F N014 125.3(4) . . ?
O00B C02F C027 122.8(4) . . ?
N014 C02F C027 111.9(3) . . ?
C022 C02G C02N 117.0(4) . . ?
C03C C02G C022 120.4(4) . . ?
C03C C02G C02N 122.6(4) . . ?
N012 C02H C02Z 121.6(4) . . ?
N012 C02H C04I 117.0(4) . . ?
C02Z C02H C04I 121.4(4) . . ?
O0A C02I N018 125.4(4) . . ?
O0A C02I C03M 121.4(4) . . ?
N018 C02I C03M 113.2(4) . . ?
C027 C02J H02J 121.2 . . ?
C047 C02J C027 117.7(4) . . ?
C047 C02J H02J 121.2 . . ?
N010 C02K C031 117.6(3) . . ?
N010 C02K C03N 125.0(4) . . ?
C03N C02K C031 117.4(4) . . ?
O00G C02L C024 114.4(3) . . ?
O00G C02L C02A 125.8(4) . . ?
C02A C02L C024 119.8(4) . . ?
N015 C02M C035 126.1(4) . . ?
N015 C02M C03T 116.2(3) . . ?
C035 C02M C03T 117.7(4) . . ?
O00D C02N C02G 115.4(4) . . ?
O00D C02N C03N 125.2(4) . . ?
C03N C02N C02G 119.4(4) . . ?
C025 C02O C028 119.0(4) . . ?
C025 C02O H02O 120.5 . . ?
C028 C02O H02O 120.5 . . ?
N00X C02P C030 122.6(4) . . ?
N016 C02P N00X 114.4(3) . . ?
N016 C02P C030 123.0(4) . . ?
O00L C02Q N01B 124.9(4) . . ?
O00L C02Q C029 121.9(4) . . ?
N01B C02Q C029 113.2(3) . . ?
N019 C02R N01D 113.3(4) . . ?
N019 C02R C04J 123.2(4) . . ?
N01D C02R C04J 123.5(4) . . ?
N01F C02S C02E 123.3(4) . . ?
N01Q C02S N01F 113.7(4) . . ?
N01Q C02S C02E 122.9(4) . . ?
N013 C02T N01C 111.3(3) . . ?
N013 C02T C04R 123.8(4) . . ?
C04R C02T N01C 124.9(4) . . ?
N016 C02U C032 115.1(4) . . ?
N016 C02U C05J 124.8(4) . . ?
C05J C02U C032 120.1(4) . . ?
C02D C02V N01G 121.6(3) . . ?
C04G C02V N01G 117.2(4) . . ?
C04G C02V C02D 121.2(4) . . ?
C02C C02W H02W 120.4 . . ?
C03L C02W C02C 119.1(4) . . ?
C03L C02W H02W 120.4 . . ?
C03W C02X C023 117.9(4) . . ?
C03W C02X C04F 123.3(4) . . ?
C04F C02X C023 118.8(4) . . ?
N01B C02Y C023 116.5(3) . . ?
C03X C02Y N01B 123.7(4) . . ?
C03X C02Y C023 119.8(4) . . ?
C02H C02Z H02Z 120.2 . . ?
C047 C02Z C02H 119.7(4) . . ?
C047 C02Z H02Z 120.2 . . ?
C02P C030 C04K 118.1(4) . . ?
C02P C030 C05K 117.9(4) . . ?
C04K C030 C05K 124.0(4) . . ?
O00J C031 N01C 124.6(4) . . ?
O00J C031 C02K 121.8(4) . . ?
N01C C031 C02K 113.6(3) . . ?
O00N C032 N01M 126.1(4) . . ?
O00N C032 C02U 123.2(4) . . ?
N01M C032 C02U 110.7(4) . . ?
N01V C033 C04B 115.4(4) . . ?
N01V C033 C04M 125.2(4) . . ?
C04M C033 C04B 119.4(4) . . ?
O009 C034 C028 115.2(4) . . ?
O009 C034 C035 126.0(4) . . ?
C035 C034 C028 118.8(4) . . ?
C02M C035 H035 121.0 . . ?
C034 C035 C02M 118.1(4) . . ?
C034 C035 H035 121.0 . . ?
C02B C036 H036 119.6 . . ?
C02B C036 C04P 120.8(4) . . ?
C04P C036 H036 119.6 . . ?
N01K C037 N01R 113.3(4) . . ?
N01K C037 C05E 122.6(4) . . ?
N01R C037 C05E 124.0(4) . . ?
O00F C038 N00W 124.3(4) . . ?
O00F C038 C039 119.8(3) . . ?
N00W C038 C039 115.8(4) . . ?
N017 C039 C038 119.5(3) . . ?
N017 C039 C03P 125.4(4) . . ?
C03P C039 C038 115.1(4) . . ?
N00X C03A N01I 112.3(3) . . ?
N00X C03A C04V 125.2(4) . . ?
N01I C03A C04V 122.4(4) . . ?
O00I C03B C03E 115.3(4) . . ?
O00I C03B C04M 125.3(4) . . ?
C04M C03B C03E 119.4(4) . . ?
C02G C03C H03C 120.2 . . ?
C04P C03C C02G 119.6(4) . . ?
C04P C03C H03C 120.2 . . ?
N019 C03D C03E 122.3(4) . . ?
N01V C03D N019 114.8(4) . . ?
N01V C03D C03E 122.9(4) . . ?
C03B C03E C04H 124.9(4) . . ?
C03D C03E C03B 117.7(4) . . ?
C03D C03E C04H 117.5(4) . . ?
C03Y C03F S001 121.3(3) . . ?
C04S C03F S001 110.7(4) . . ?
C04S C03F C03Y 127.6(4) . . ?
C03K C03G H03G 91.7 . . ?
C03K C03G C03U 121.0(4) . . ?
C03K C03G C051 123.5(4) . . ?
C03U C03G H03G 91.7 . . ?
C03U C03G C051 115.3(4) . . ?
C051 C03G H03G 91.7 . . ?
N01O C03H C04O 115.5(4) . . ?
C04W C03H N01O 124.8(4) . . ?
C04W C03H C04O 119.7(4) . . ?
N01Q C03I C03R 115.8(4) . . ?
N01Q C03I C048 125.6(4) . . ?
C048 C03I C03R 118.6(4) . . ?
N01K C03J N01X 112.4(3) . . ?
N01K C03J C058 123.4(4) . . ?
C058 C03J N01X 124.2(4) . . ?
C03G C03K H03K 90.7 . . ?
C03G C03K C042 122.7(4) . . ?
C03G C03K C05R 120.9(4) . . ?
C042 C03K H03K 90.7 . . ?
C042 C03K C05R 116.3(4) . . ?
C05R C03K H03K 90.7 . . ?
C02E C03L H03L 120.5 . . ?
C02W C03L C02E 119.1(4) . . ?
C02W C03L H03L 120.5 . . ?
N01J C03M C02I 116.5(4) . . ?
N01J C03M C043 123.7(4) . . ?
C043 C03M C02I 119.6(4) . . ?
C02K C03N H03N 120.7 . . ?
C02N C03N C02K 118.5(4) . . ?
C02N C03N H03N 120.7 . . ?
O00K C03O C02E 116.0(4) . . ?
O00K C03O C048 125.4(4) . . ?
C048 C03O C02E 118.7(4) . . ?
C039 C03P H03P 120.9 . . ?
C03W C03P C039 118.1(4) . . ?
C03W C03P H03P 120.9 . . ?
C024 C03Q H03Q 119.6 . . ?
C04Q C03Q C024 120.7(4) . . ?
C04Q C03Q H03Q 119.6 . . ?
O00Q C03R N01I 125.6(4) . . ?
O00Q C03R C03I 122.6(4) . . ?
N01I C03R C03I 111.8(3) . . ?
C03Y C03S H03S 120.1 . . ?
C055 C03S H03S 120.1 . . ?
C055 C03S C03Y 119.8(4) . . ?
O00S C03T N01D 124.9(4) . . ?
O00S C03T C02M 120.9(4) . . ?
N01D C03T C02M 114.2(4) . . ?
C03Z C03U C03G 127.5(4) . . ?
C03Z C03U C04S 111.8(4) . . ?
C04S C03U C03G 120.3(4) . . ?
C04E C03V N01U 119.8(4) . . ?
C059 C03V N01U 117.5(4) . . ?
C059 C03V C04E 122.8(4) . . ?
O00R C03W C02X 115.1(4) . . ?
O00R C03W C03P 125.1(4) . . ?
C03P C03W C02X 119.8(4) . . ?
C02Y C03X H03X 119.6 . . ?
C02Y C03X C04D 120.8(4) . . ?
C04D C03X H03X 119.6 . . ?
N01J C03Y C03F 116.8(4) . . ?
N01J C03Y C03S 121.4(4) . . ?
C03S C03Y C03F 121.7(4) . . ?
C03U C03Z S001 111.3(3) . . ?
C03U C03Z C05L 128.1(4) . . ?
C05L C03Z S001 120.4(3) . . ?
C042 C040 H040 123.2 . . ?
C04I C040 H040 123.2 . . ?
C04I C040 C042 113.6(4) . . ?
N013 C041 N01M 111.7(4) . . ?
N013 C041 C04Z 123.4(4) . . ?
N01M C041 C04Z 124.9(4) . . ?
C040 C042 C03K 124.3(4) . . ?
C04U C042 C03K 124.1(4) . . ?
C04U C042 C040 111.5(4) . . ?
C03M C043 H043 121.0 . . ?
C03M C043 C055 118.0(4) . . ?
C055 C043 H043 121.0 . . ?
O00G C044 H04A 110.0 . . ?
O00G C044 H04B 110.0 . . ?
O00G C044 C05X 108.5(3) . . ?
H04A C044 H04B 108.4 . . ?
C05X C044 H04A 110.0 . . ?
C05X C044 H04B 110.0 . . ?
O00K C045 H04C 110.0 . . ?
O00K C045 H04D 110.0 . . ?
O00K C045 C053 108.5(4) . . ?
H04C C045 H04D 108.4 . . ?
C053 C045 H04C 110.0 . . ?
C053 C045 H04D 110.0 . . ?
O00D C046 H04E 109.9 . . ?
O00D C046 H04F 109.9 . . ?
O00D C046 C057 109.0(4) . . ?
H04E C046 H04F 108.3 . . ?
C057 C046 H04E 109.9 . . ?
C057 C046 H04F 109.9 . . ?
C02J C047 H047 120.2 . . ?
C02Z C047 C02J 119.5(4) . . ?
C02Z C047 H047 120.2 . . ?
C03I C048 H048 120.8 . . ?
C03O C048 C03I 118.4(4) . . ?
C03O C048 H048 120.8 . . ?
N01T C049 C04N 118.6(4) . . ?
N01T C049 C05G 123.5(4) . . ?
C05G C049 C04N 117.8(5) . . ?
C04E C04A C056 117.0(4) . . ?
C04E C04A C05I 121.4(4) . . ?
C05I C04A C056 121.6(4) . . ?
O00T C04B N01X 126.1(4) . . ?
O00T C04B C033 122.0(4) . . ?
N01X C04B C033 111.9(3) . . ?
O011 C04C N01O 125.4(4) . . ?
O011 C04C C04L 121.5(4) . . ?
N01O C04C C04L 113.1(4) . . ?
C03X C04D H04G 119.5 . . ?
C04F C04D C03X 120.9(4) . . ?
C04F C04D H04G 119.5 . . ?
N01P C04E C03V 120.3(4) . . ?
N01P C04E C04A 123.9(4) . . ?
C04A C04E C03V 115.8(4) . . ?
C02X C04F H04H 119.6 . . ?
C04D C04F C02X 120.8(4) . . ?
C04D C04F H04H 119.6 . . ?
C02V C04G H04I 119.2 . . ?
C02V C04G C04Q 121.7(4) . . ?
C04Q C04G H04I 119.2 . . ?
C03E C04H H04J 120.1 . . ?
C04J C04H C03E 119.8(4) . . ?
C04J C04H H04J 120.1 . . ?
C02H C04I S002 121.1(3) . . ?
C040 C04I S002 110.1(3) . . ?
C040 C04I C02H 128.7(4) . . ?
C02R C04J H04K 120.7 . . ?
C04H C04J C02R 118.6(4) . . ?
C04H C04J H04K 120.7 . . ?
C030 C04K H04L 119.9 . . ?
C04V C04K C030 120.2(4) . . ?
C04V C04K H04L 119.9 . . ?
N01P C04L C04C 116.5(4) . . ?
N01P C04L C04T 125.6(4) . . ?
C04T C04L C04C 117.9(4) . . ?
C033 C04M H04M 121.1 . . ?
C03B C04M C033 117.9(4) . . ?
C03B C04M H04M 121.1 . . ?
O00Y C04N N01R 124.8(4) . . ?
O00Y C04N C049 121.2(4) . . ?
N01R C04N C049 114.0(4) . . ?
N01W C04O C03H 117.8(4) . . ?
N01W C04O C05B 123.1(4) . . ?
C05B C04O C03H 119.1(4) . . ?
C036 C04P H04P 119.4 . . ?
C03C C04P C036 121.1(4) . . ?
C03C C04P H04P 119.4 . . ?
C03Q C04Q C04G 119.1(4) . . ?
C03Q C04Q H04Q 120.5 . . ?
C04G C04Q H04Q 120.5 . . ?
C02T C04R H04R 121.7 . . ?
C04X C04R C02T 116.5(4) . . ?
C04X C04R H04R 121.7 . . ?
C03F C04S C03U 113.7(4) . . ?
C03F C04S H04S 123.2 . . ?
C03U C04S H04S 123.2 . . ?
C04L C04T H04T 120.7 . . ?
C056 C04T C04L 118.5(4) . . ?
C056 C04T H04T 120.7 . . ?
C042 C04U S002 111.8(3) . . ?
C042 C04U C066 129.5(4) . . ?
C066 C04U S002 118.4(4) . . ?
C03A C04V H04V 121.4 . . ?
C04K C04V C03A 117.1(4) . . ?
C04K C04V H04V 121.4 . . ?
C03H C04W H04W 120.0 . . ?
C03H C04W C05Z 120.1(5) . . ?
C05Z C04W H04W 120.0 . . ?
C04R C04X H04X 119.2 . . ?
C04Z C04X C04R 121.6(4) . . ?
C04Z C04X H04X 119.2 . . ?
O009 C04Y H04N 110.0 . . ?
O009 C04Y H04O 110.0 . . ?
O009 C04Y C05F 108.5(4) . . ?
H04N C04Y H04O 108.4 . . ?
C05F C04Y H04N 110.0 . . ?
C05F C04Y H04O 110.0 . . ?
C041 C04Z H04Z 121.7 . . ?
C04X C04Z C041 116.6(4) . . ?
C04X C04Z H04Z 121.7 . . ?
N01T C050 C05H 117.9(4) . . ?
N01T C050 C05T 122.5(5) . . ?
C05T C050 C05H 119.6(4) . . ?
C03G C051 H05A 108.9 . . ?
C03G C051 H05B 108.9 . . ?
C03G C051 C05W 113.5(4) . . ?
H05A C051 H05B 107.7 . . ?
C05W C051 H05A 108.9 . . ?
C05W C051 H05B 108.9 . . ?
O00Z C052 N01Y 124.0(5) . . ?
O00Z C052 C05C 120.4(5) . . ?
N01Y C052 C05C 115.6(4) . . ?
C045 C053 H053 108.5 . . ?
C045 C053 C05U 110.5(4) . . ?
C045 C053 C06R 109.7(5) . . ?
C05U C053 H053 108.5 . . ?
C06R C053 H053 108.5 . . ?
C06R C053 C05U 110.9(4) . . ?
O00I C054 H05C 110.0 . . ?
O00I C054 H05D 110.0 . . ?
O00I C054 C05P 108.6(4) . . ?
H05C C054 H05D 108.4 . . ?
C05P C054 H05C 110.0 . . ?
C05P C054 H05D 110.0 . . ?
C03S C055 C043 119.1(5) . . ?
C03S C055 H055 120.4 . . ?
C043 C055 H055 120.4 . . ?
O00U C056 C04A 115.4(4) . . ?
O00U C056 C04T 126.1(4) . . ?
C04T C056 C04A 118.6(4) . . ?
C046 C057 H057 108.4 . . ?
C046 C057 C068 108.5(4) . . ?
C046 C057 C06G 111.7(4) . . ?
C068 C057 H057 108.4 . . ?
C06G C057 H057 108.4 . . ?
C06G C057 C068 111.2(4) . . ?
C03J C058 H058 121.4 . . ?
C05D C058 C03J 117.2(4) . . ?
C05D C058 H058 121.4 . . ?
C03V C059 H059 120.4 . . ?
C03V C059 C064 119.3(4) . . ?
C064 C059 H059 120.4 . . ?
H05E C05A H05F 109.5 . . ?
H05E C05A H05G 109.5 . . ?
H05F C05A H05G 109.5 . . ?
C05F C05A H05E 109.5 . . ?
C05F C05A H05F 109.5 . . ?
C05F C05A H05G 109.5 . . ?
C04O C05B C05M 116.6(5) . . ?
C04O C05B C060 119.6(4) . . ?
C060 C05B C05M 123.8(4) . . ?
N01W C05C C052 119.2(4) . . ?
N01W C05C C061 124.8(5) . . ?
C061 C05C C052 116.0(4) . . ?
C058 C05D H05H 119.3 . . ?
C058 C05D C05E 121.3(4) . . ?
C05E C05D H05H 119.3 . . ?
C037 C05E H05I 121.5 . . ?
C05D C05E C037 117.0(4) . . ?
C05D C05E H05I 121.5 . . ?
C04Y C05F H05J 108.4 . . ?
C04Y C05F C06F 108.2(4) . . ?
C05A C05F C04Y 111.7(4) . . ?
C05A C05F H05J 108.4 . . ?
C05A C05F C06F 111.6(4) . . ?
C06F C05F H05J 108.4 . . ?
C049 C05G H05K 120.5 . . ?
C063 C05G C049 118.9(5) . . ?
C063 C05G H05K 120.5 . . ?
N01Y C05H C050 116.5(4) . . ?
C05Q C05H N01Y 124.1(5) . . ?
C05Q C05H C050 119.4(5) . . ?
C04A C05I H05L 120.3 . . ?
C064 C05I C04A 119.4(4) . . ?
C064 C05I H05L 120.3 . . ?
C02U C05J H05M 120.9 . . ?
C05K C05J C02U 118.2(4) . . ?
C05K C05J H05M 120.9 . . ?
O1H C05K C030 115.4(4) . . ?
O1H C05K C05J 125.9(4) . . ?
C05J C05K C030 118.7(4) . . ?
C03Z C05L H05N 109.5 . . ?
C03Z C05L H05O 109.5 . . ?
C03Z C05L H05P 109.5 . . ?
H05N C05L H05O 109.5 . . ?
H05N C05L H05P 109.5 . . ?
H05O C05L H05P 109.5 . . ?
O01N C05M C05B 114.5(5) . . ?
C061 C05M O01N 125.4(5) . . ?
C061 C05M C05B 120.1(4) . . ?
H05Q C05N H05R 108.0 . . ?
C05R C05N H05Q 109.4 . . ?
C05R C05N H05R 109.4 . . ?
C05W C05N H05Q 109.4 . . ?
C05W C05N H05R 109.4 . . ?
C05W C05N C05R 111.3(4) . . ?
O00U C05O H05S 110.0 . . ?
O00U C05O H05T 110.0 . . ?
O00U C05O C05V 108.4(4) . . ?
H05S C05O H05T 108.4 . . ?
C05V C05O H05S 110.0 . . ?
C05V C05O H05T 110.0 . . ?
C054 C05P H05U 108.6 . . ?
C054 C05P C06B 108.6(5) . . ?
C054 C05P C06E 111.2(5) . . ?
C06B C05P H05U 108.6 . . ?
C06E C05P H05U 108.6 . . ?
C06E C05P C06B 111.2(5) . . ?
C05H C05Q H05V 120.2 . . ?
C05H C05Q C062 119.6(6) . . ?
C062 C05Q H05V 120.2 . . ?
C03K C05R C05N 113.1(4) . . ?
C03K C05R H05W 109.0 . . ?
C03K C05R H05X 109.0 . . ?
C05N C05R H05W 109.0 . . ?
C05N C05R H05X 109.0 . . ?
H05W C05R H05X 107.8 . . ?
O00R C05S H05Y 110.1 . . ?
O00R C05S H 110.1 . . ?
O00R C05S C06D 107.8(4) . . ?
H05Y C05S H 108.5 . . ?
C06D C05S H05Y 110.1 . . ?
C06D C05S H 110.1 . . ?
C050 C05T C05Y 118.9(5) . . ?
C063 C05T C050 117.9(5) . . ?
C063 C05T C05Y 123.1(5) . . ?
C053 C05U H05Z 109.5 . . ?
C053 C05U HA 109.5 . . ?
C053 C05U HB 109.5 . . ?
H05Z C05U HA 109.5 . . ?
H05Z C05U HB 109.5 . . ?
HA C05U HB 109.5 . . ?
C05O C05V H05 109.0 . . ?
C05O C05V C069 108.6(4) . . ?
C05O C05V C06C 110.5(5) . . ?
C069 C05V H05 109.0 . . ?
C06C C05V H05 109.0 . . ?
C06C C05V C069 110.6(4) . . ?
C051 C05W H0AA 109.7 . . ?
C051 C05W HC 109.7 . . ?
C05N C05W C051 109.6(4) . . ?
C05N C05W H0AA 109.7 . . ?
C05N C05W HC 109.7 . . ?
H0AA C05W HC 108.2 . . ?
C044 C05X H1AA 107.7 . . ?
C044 C05X C065 109.1(4) . . ?
C044 C05X C06L 112.0(4) . . ?
C065 C05X H1AA 107.7 . . ?
C06L C05X H1AA 107.7 . . ?
C06L C05X C065 112.3(5) . . ?
C05T C05Y H2AA 120.0 . . ?
C062 C05Y C05T 120.0(5) . . ?
C062 C05Y H2AA 120.0 . . ?
C04W C05Z H3AA 119.3 . . ?
C060 C05Z C04W 121.3(5) . . ?
C060 C05Z H3AA 119.3 . . ?
C05B C060 H060 120.0 . . ?
C05Z C060 C05B 120.0(5) . . ?
C05Z C060 H060 120.0 . . ?
C05C C061 H061 120.8 . . ?
C05M C061 C05C 118.4(4) . . ?
C05M C061 H061 120.8 . . ?
C05Q C062 H062 118.8 . . ?
C05Y C062 C05Q 122.4(5) . . ?
C05Y C062 H062 118.8 . . ?
O1L C063 C05T 115.2(5) . . ?
C05G C063 O1L 125.1(6) . . ?
C05G C063 C05T 119.6(5) . . ?
C059 C064 H064 119.4 . . ?
C05I C064 C059 121.2(5) . . ?
C05I C064 H064 119.4 . . ?
C05X C065 H06A 109.5 . . ?
C05X C065 H06B 109.5 . . ?
C05X C065 H06C 109.5 . . ?
H06A C065 H06B 109.5 . . ?
H06A C065 H06C 109.5 . . ?
H06B C065 H06C 109.5 . . ?
C04U C066 H06D 109.5 . . ?
C04U C066 H06E 109.5 . . ?
C04U C066 H06F 109.5 . . ?
H06D C066 H06E 109.5 . . ?
H06D C066 H06F 109.5 . . ?
H06E C066 H06F 109.5 . . ?
O1H C067 H06G 110.1 . . ?
O1H C067 H06H 110.1 . . ?
O1H C067 C06S 107.9(5) . . ?
H06G C067 H06H 108.4 . . ?
C06S C067 H06G 110.1 . . ?
C06S C067 H06H 110.1 . . ?
C057 C068 H06I 109.5 . . ?
C057 C068 H06J 109.5 . . ?
C057 C068 H06K 109.5 . . ?
H06I C068 H06J 109.5 . . ?
H06I C068 H06K 109.5 . . ?
H06J C068 H06K 109.5 . . ?
C05V C069 H06L 109.5 . . ?
C05V C069 H06M 109.5 . . ?
C05V C069 H06N 109.5 . . ?
H06L C069 H06M 109.5 . . ?
H06L C069 H06N 109.5 . . ?
H06M C069 H06N 109.5 . . ?
O1L C06A H06O 108.2 . . ?
O1L C06A H06P 108.2 . . ?
O1L C06A H06Q 111.7 . . ?
O1L C06A H06R 111.7 . . ?
O1L C06A C078 116.5(6) . . ?
H06O C06A H06P 107.3 . . ?
H06Q C06A H06R 109.5 . . ?
C078 C06A H06O 108.2 . . ?
C078 C06A H06P 108.2 . . ?
C1 C06A O1L 100.2(8) . . ?
C1 C06A H06Q 111.7 . . ?
C1 C06A H06R 111.7 . . ?
C05P C06B H06S 109.5 . . ?
C05P C06B H06T 109.5 . . ?
C05P C06B H06U 109.5 . . ?
H06S C06B H06T 109.5 . . ?
H06S C06B H06U 109.5 . . ?
H06T C06B H06U 109.5 . . ?
C05V C06C H06V 109.5 . . ?
C05V C06C H06W 109.5 . . ?
C05V C06C H06X 109.5 . . ?
H06V C06C H06W 109.5 . . ?
H06V C06C H06X 109.5 . . ?
H06W C06C H06X 109.5 . . ?
C05S C06D H06Y 109.0 . . ?
C05S C06D C06Z 107.9(5) . . ?
C06Y C06D C05S 111.3(5) . . ?
C06Y C06D H06Y 109.0 . . ?
C06Y C06D C06Z 110.4(6) . . ?
C06Z C06D H06Y 109.0 . . ?
C05P C06E H06Z 109.5 . . ?
C05P C06E HD 109.5 . . ?
C05P C06E HE 109.5 . . ?
H06Z C06E HD 109.5 . . ?
H06Z C06E HE 109.5 . . ?
HD C06E HE 109.5 . . ?
C05F C06F H06 109.5 . . ?
C05F C06F HF 109.5 . . ?
C05F C06F HG 109.5 . . ?
H06 C06F HF 109.5 . . ?
H06 C06F HG 109.5 . . ?
HF C06F HG 109.5 . . ?
C057 C06G H4AA 109.5 . . ?
C057 C06G HH 109.5 . . ?
C057 C06G HI 109.5 . . ?
H4AA C06G HH 109.5 . . ?
H4AA C06G HI 109.5 . . ?
HH C06G HI 109.5 . . ?
Cl04 C06H H5CA 109.5 . . ?
Cl04 C06H HJ 109.5 . . ?
Cl05 C06H Cl04 110.9(3) . . ?
Cl05 C06H H5CA 109.5 . . ?
Cl05 C06H HJ 109.5 . . ?
H5CA C06H HJ 108.1 . . ?
O01N C06I H5AA 109.2 . . ?
O01N C06I HK 109.2 . . ?
H5AA C06I HK 107.9 . . ?
C06M C06I O01N 112.0(6) . . ?
C06M C06I H5AA 109.2 . . ?
C06M C06I HK 109.2 . . ?
H4BA C06J HL 109.5 . . ?
H4BA C06J HM 109.5 . . ?
HL C06J HM 109.5 . . ?
C06P C06J H4BA 109.5 . . ?
C06P C06J HL 109.5 . . ?
C06P C06J HM 109.5 . . ?
H6CA O06K HN 104.5 . . ?
C05X C06L H6AA 109.5 . . ?
C05X C06L HO 109.5 . . ?
C05X C06L HP 109.5 . . ?
H6AA C06L HO 109.5 . . ?
H6AA C06L HP 109.5 . . ?
HO C06L HP 109.5 . . ?
C06I C06M H7AA 108.9 . . ?
C06I C06M C06T 110.7(6) . . ?
C06I C06M C06W 109.5(6) . . ?
C06T C06M H7AA 108.9 . . ?
C06T C06M C06W 109.9(6) . . ?
C06W C06M H7AA 108.9 . . ?
H5BA C06N HQ 106.7 . . ?
C076 C06N H5BA 107.0 . . ?
C076 C06N HQ 107.0 . . ?
C9 C06N H5BA 107.0 . . ?
C9 C06N HQ 107.0 . . ?
C9 C06N C076 121.4(8) . . ?
H8BA C06O HR 107.6 . . ?
C06Q C06O H8BA 108.7 . . ?
C06Q C06O HR 108.7 . . ?
C06Q C06O C06U 114.3(6) . . ?
C06U C06O H8BA 108.7 . . ?
C06U C06O HR 108.7 . . ?
C06J C06P H6BA 107.7 . . ?
C06J C06P HS 107.7 . . ?
H6BA C06P HS 107.1 . . ?
C076 C06P C06J 118.3(7) . . ?
C076 C06P H6BA 107.7 . . ?
C076 C06P HS 107.7 . . ?
C06O C06Q H9BA 108.1 . . ?
C06O C06Q HT 108.1 . . ?
C06O C06Q C06X 116.8(6) . . ?
H9BA C06Q HT 107.3 . . ?
C06X C06Q H9BA 108.1 . . ?
C06X C06Q HT 108.1 . . ?
C053 C06R H8AA 109.5 . . ?
C053 C06R HU 109.5 . . ?
C053 C06R HV 109.5 . . ?
H8AA C06R HU 109.5 . . ?
H8AA C06R HV 109.5 . . ?
HU C06R HV 109.5 . . ?
C067 C06S H9AA 106.6 . . ?
C067 C06S C072 106.8(6) . . ?
C072 C06S H9AA 106.6 . . ?
C07C C06S C067 118.1(8) . . ?
C07C C06S H9AA 106.6 . . ?
C07C C06S C072 111.5(8) . . ?
C06M C06T H0BA 109.5 . . ?
C06M C06T HW 109.5 . . ?
C06M C06T HX 109.5 . . ?
H0BA C06T HW 109.5 . . ?
H0BA C06T HX 109.5 . . ?
HW C06T HX 109.5 . . ?
C06O C06U H0CA 109.5 . . ?
C06O C06U HY 109.5 . . ?
C06O C06U HZ 109.5 . . ?
H0CA C06U HY 109.5 . . ?
H0CA C06U HZ 109.5 . . ?
HY C06U HZ 109.5 . . ?
H7BA C06V H7CA 109.5 . . ?
H7BA C06V H8CA 109.5 . . ?
H7CA C06V H8CA 109.5 . . ?
C9 C06V H7BA 109.5 . . ?
C9 C06V H7CA 109.5 . . ?
C9 C06V H8CA 109.5 . . ?
C06M C06W H1BA 109.5 . . ?
C06M C06W H9CA 109.5 . . ?
C06M C06W H0DA 109.5 . . ?
H1BA C06W H9CA 109.5 . . ?
H1BA C06W H0DA 109.5 . . ?
H9CA C06W H0DA 109.5 . . ?
C06Q C06X H1CA 108.7 . . ?
C06Q C06X H1DA 108.7 . . ?
H1CA C06X H1DA 107.6 . . ?
C073 C06X C06Q 114.1(6) . . ?
C073 C06X H1CA 108.7 . . ?
C073 C06X H1DA 108.7 . . ?
C06D C06Y H2BA 109.5 . . ?
C06D C06Y H2DA 109.5 . . ?
C06D C06Y H3DA 109.5 . . ?
H2BA C06Y H2DA 109.5 . . ?
H2BA C06Y H3DA 109.5 . . ?
H2DA C06Y H3DA 109.5 . . ?
C06D C06Z H3BA 109.5 . . ?
C06D C06Z H4DA 109.5 . . ?
C06D C06Z H5DA 109.5 . . ?
H3BA C06Z H4DA 109.5 . . ?
H3BA C06Z H5DA 109.5 . . ?
H4DA C06Z H5DA 109.5 . . ?
H07T C070 H07U 109.5 . . ?
H07T C070 H07V 109.5 . . ?
H07U C070 H07V 109.5 . . ?
C079 C070 H07T 109.5 . . ?
C079 C070 H07U 109.5 . . ?
C079 C070 H07V 109.5 . . ?
H07Z C071 H6DA 107.5 . . ?
C07A C071 H07Z 108.5 . . ?
C07A C071 H6DA 108.5 . . ?
C07B C071 H07Z 108.5 . . ?
C07B C071 H6DA 108.5 . . ?
C07B C071 C07A 115.0(9) . . ?
C06S C072 H07A 109.5 . . ?
C06S C072 H07B 109.5 . . ?
C06S C072 H07C 109.5 . . ?
H07A C072 H07B 109.5 . . ?
H07A C072 H07C 109.5 . . ?
H07B C072 H07C 109.5 . . ?
C06X C073 H07O 109.5 . . ?
C06X C073 H07P 109.5 . . ?
H07O C073 H07P 108.1 . . ?
C07F C073 C06X 110.7(8) . . ?
C07F C073 H07O 109.5 . . ?
C07F C073 H07P 109.5 . . ?
H07W C074 H07X 106.5 . . ?
C079 C074 H07W 106.4 . . ?
C079 C074 H07X 106.4 . . ?
C079 C074 C7H 123.7(12) . . ?
C7H C074 H07W 106.4 . . ?
C7H C074 H07X 106.4 . . ?
H07D C075 H07E 109.5 . . ?
H07D C075 H07F 109.5 . . ?
H07E C075 H07F 109.5 . . ?
C078 C075 H07D 109.5 . . ?
C078 C075 H07E 109.5 . . ?
C078 C075 H07F 109.5 . . ?
C06N C076 H07M 106.7 . . ?
C06N C076 H07N 106.7 . . ?
C06P C076 C06N 122.6(8) . . ?
C06P C076 H07M 106.7 . . ?
C06P C076 H07N 106.7 . . ?
H07M C076 H07N 106.6 . . ?
H07 C077 H7DA 107.4 . . ?
C07I C077 H07 108.4 . . ?
C07I C077 H7DA 108.4 . . ?
C07I C077 C26 115.6(12) . . ?
C26 C077 H07 108.4 . . ?
C26 C077 H7DA 108.4 . . ?
C06A C078 H078 109.8 . . ?
C06A C078 C07E 105.3(7) . . ?
C075 C078 C06A 110.3(7) . . ?
C075 C078 H078 109.8 . . ?
C075 C078 C07E 111.8(8) . . ?
C07E C078 H078 109.8 . . ?
C070 C079 H07Y 108.7 . . ?
C070 C079 H8DA 108.7 . . ?
C074 C079 C070 114.4(11) . . ?
C074 C079 H07Y 108.7 . . ?
C074 C079 H8DA 108.7 . . ?
H07Y C079 H8DA 107.6 . . ?
C071 C07A H2CA 122.3 . . ?
C07I C07A C071 115.3(10) . . ?
C07I C07A H2CA 122.3 . . ?
C071 C07B H3CA 109.5 . . ?
C071 C07B H9DA 109.5 . . ?
C071 C07B H0EA 109.5 . . ?
H3CA C07B H9DA 109.5 . . ?
H3CA C07B H0EA 109.5 . . ?
H9DA C07B H0EA 109.5 . . ?
C06S C07C H07G 109.5 . . ?
C06S C07C H07H 109.5 . . ?
C06S C07C H07I 109.5 . . ?
H07G C07C H07H 109.5 . . ?
H07G C07C H07I 109.5 . . ?
H07H C07C H07I 109.5 . . ?
C078 C07E H07J 109.5 . . ?
C078 C07E H07K 109.5 . . ?
C078 C07E H07L 109.5 . . ?
H07J C07E H07K 109.5 . . ?
H07J C07E H07L 109.5 . . ?
H07K C07E H07L 109.5 . . ?
C073 C07F H07Q 109.5 . . ?
C073 C07F H07R 109.5 . . ?
C073 C07F H07S 109.5 . . ?
H07Q C07F H07R 109.5 . . ?
H07Q C07F H07S 109.5 . . ?
H07R C07F H07S 109.5 . . ?
H7GA C7G H7GB 109.5 . . ?
H7GA C7G H7GC 109.5 . . ?
H7GB C7G H7GC 109.5 . . ?
C12 C7G H7GA 109.5 . . ?
C12 C7G H7GB 109.5 . . ?
C12 C7G H7GC 109.5 . . ?
C074 C7H H7HA 106.6 . . ?
C074 C7H H7HB 106.6 . . ?
H7HA C7H H7HB 106.6 . . ?
C12 C7H C074 122.9(14) . . ?
C12 C7H H7HA 106.6 . . ?
C12 C7H H7HB 106.6 . . ?
C077 C07I H4CA 122.4 . . ?
C07A C07I C077 115.2(11) . . ?
C07A C07I H4CA 122.4 . . ?
C06N C9 C06V 118.4(10) . . ?
C06N C9 H9A 107.7 . . ?
C06N C9 H9B 107.7 . . ?
C06V C9 H9A 107.7 . . ?
C06V C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C7G C12 H12A 110.2 . . ?
C7G C12 H12B 110.2 . . ?
C7H C12 C7G 107.5(14) . . ?
C7H C12 H12A 110.2 . . ?
C7H C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C077 C26 H26A 109.5 . . ?
C077 C26 H26B 109.5 . . ?
C077 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C06A C1 H1 107.6 . . ?
C06A C1 C2 96.8(11) . . ?
C06A C1 C8 122.4(14) . . ?
C2 C1 H1 107.6 . . ?
C2 C1 C8 113.9(14) . . ?
C8 C1 H1 107.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
S001 C03F C03Y N01J -21.7(5) . . . . ?
S001 C03F C03Y C03S 161.6(3) . . . . ?
S001 C03F C04S C03U 1.8(5) . . . . ?
Mg6 O0A C02I N018 -64.3(5) . . . . ?
Mg6 O0A C02I C03M 115.5(4) . . . . ?
Mg6 O00B C02F N014 -24.7(6) . . . . ?
Mg6 O00B C02F C027 155.9(3) . . . . ?
Mg6 N00V C021 N014 11.7(6) . . . . ?
Mg6 N00V C021 C025 -169.4(3) . . . . ?
Mg6 N00V C026 N015 -8.0(4) . . . . ?
Mg6 N00V C026 C028 173.1(3) . . . . ?
Mg6 N01F C02C N018 10.7(6) . . . . ?
Mg6 N01F C02C C02W -169.4(3) . . . . ?
Mg6 N01F C02S N01Q -7.1(5) . . . . ?
Mg6 N01F C02S C02E 172.5(3) . . . . ?
O009 C034 C035 C02M -179.2(4) . . . . ?
O009 C04Y C05F C05A 52.1(5) . . . . ?
O009 C04Y C05F C06F 175.3(4) . . . . ?
O0A C02I C03M N01J -172.7(4) . . . . ?
O0A C02I C03M C043 3.2(6) . . . . ?
O00D C02N C03N C02K 177.4(4) . . . . ?
O00D C046 C057 C068 -174.2(4) . . . . ?
O00D C046 C057 C06G 62.8(5) . . . . ?
O00F C038 C039 N017 -162.5(4) . . . . ?
O00F C038 C039 C03P 15.7(6) . . . . ?
O00G C044 C05X C065 175.9(4) . . . . ?
O00G C044 C05X C06L -59.0(6) . . . . ?
O00I C03B C03E C03D -177.2(4) . . . . ?
O00I C03B C03E C04H 2.4(7) . . . . ?
O00I C03B C04M C033 179.8(4) . . . . ?
O00I C054 C05P C06B -174.4(4) . . . . ?
O00I C054 C05P C06E 62.9(6) . . . . ?
O00K C03O C048 C03I -179.0(4) . . . . ?
O00K C045 C053 C05U -168.3(4) . . . . ?
O00K C045 C053 C06R 69.1(6) . . . . ?
O00O N01G C02V C02D -165.6(4) . . . . ?
O00O N01G C02V C04G 16.9(6) . . . . ?
O00R C05S C06D C06Y 60.9(7) . . . . ?
O00R C05S C06D C06Z -177.7(5) . . . . ?
O00U C05O C05V C069 -168.2(5) . . . . ?
O00U C05O C05V C06C 70.3(6) . . . . ?
N00V C021 C025 C02O -1.0(6) . . . . ?
N00V C026 C028 C02O -2.6(6) . . . . ?
N00V C026 C028 C034 175.6(4) . . . . ?
N00W C02B C036 C04P 177.2(4) . . . . ?
N00W C038 C039 N017 16.6(6) . . . . ?
N00W C038 C039 C03P -165.2(4) . . . . ?
N00X C02P C030 C04K -1.2(7) . . . . ?
N00X C02P C030 C05K -179.7(4) . . . . ?
N00X C03A C04V C04K -2.0(8) . . . . ?
O00Z C052 C05C N01W -165.2(5) . . . . ?
O00Z C052 C05C C061 15.2(7) . . . . ?
N010 C022 C02B N00W 2.9(5) . . . . ?
N010 C022 C02B C036 -179.9(4) . . . . ?
N010 C022 C02G C02N -2.8(6) . . . . ?
N010 C022 C02G C03C 178.6(4) . . . . ?
N010 C02K C031 O00J -171.5(4) . . . . ?
N010 C02K C031 N01C 9.4(5) . . . . ?
N010 C02K C03N C02N -0.7(6) . . . . ?
O011 C04C C04L N01P -165.4(5) . . . . ?
O011 C04C C04L C04T 14.3(7) . . . . ?
N012 C027 C02F O00B -175.4(4) . . . . ?
N012 C027 C02F N014 5.1(5) . . . . ?
N012 C027 C02J C047 -0.9(6) . . . . ?
N012 C02H C02Z C047 -0.6(7) . . . . ?
N012 C02H C04I S002 -177.6(3) . . . . ?
N012 C02H C04I C040 5.8(7) . . . . ?
N013 C02T C04R C04X -2.1(6) . . . . ?
N013 C041 C04Z C04X -1.4(7) . . . . ?
N014 C021 C025 C02O 178.0(4) . . . . ?
N015 C026 C028 C02O 178.5(4) . . . . ?
N015 C026 C028 C034 -3.2(6) . . . . ?
N015 C02M C035 C034 -1.3(7) . . . . ?
N015 C02M C03T O00S -176.7(4) . . . . ?
N015 C02M C03T N01D 3.9(6) . . . . ?
N016 C02P C030 C04K 179.6(4) . . . . ?
N016 C02P C030 C05K 1.0(7) . . . . ?
N016 C02U C032 O00N -173.1(4) . . . . ?
N016 C02U C032 N01M 7.3(6) . . . . ?
N016 C02U C05J C05K 0.4(8) . . . . ?
N017 C023 C02X C03W -0.1(7) . . . . ?
N017 C023 C02X C04F -178.7(4) . . . . ?
N017 C023 C02Y N01B -0.5(6) . . . . ?
N017 C023 C02Y C03X 178.9(4) . . . . ?
N017 C039 C03P C03W 0.8(7) . . . . ?
N018 C02C C02W C03L 176.6(4) . . . . ?
N018 C02I C03M N01J 7.2(5) . . . . ?
N018 C02I C03M C043 -176.9(4) . . . . ?
N019 C02R C04J C04H -3.9(7) . . . . ?
N019 C03D C03E C03B 174.5(4) . . . . ?
N019 C03D C03E C04H -5.1(6) . . . . ?
N01B C02Y C03X C04D 178.5(4) . . . . ?
N01C C02T C04R C04X 177.3(4) . . . . ?
N01D C02R C04J C04H 173.9(4) . . . . ?
N01E C029 C02A C02L -4.1(6) . . . . ?
N01E C029 C02Q O00L -169.2(4) . . . . ?
N01E C029 C02Q N01B 9.2(5) . . . . ?
N01E C02D C02V N01G 7.8(6) . . . . ?
N01E C02D C02V C04G -174.7(4) . . . . ?
N01F C02C C02W C03L -3.3(7) . . . . ?
N01G C02V C04G C04Q 176.6(4) . . . . ?
O1H C067 C06S C072 175.8(8) . . . . ?
O1H C067 C06S C07C 49.3(12) . . . . ?
N01I C03A C04V C04K 177.0(5) . . . . ?
N01J C03M C043 C055 -0.7(7) . . . . ?
N01K C037 C05E C05D -1.4(8) . . . . ?
N01K C03J C058 C05D -2.3(8) . . . . ?
O1L C06A C078 C075 -63.2(8) . . . . ?
O1L C06A C078 C07E 57.6(8) . . . . ?
O1L C06A C1 C2 173.4(8) . . . . ?
O1L C06A C1 C8 49.5(14) . . . . ?
N01M C041 C04Z C04X 176.4(4) . . . . ?
O01N C05M C061 C05C -178.5(5) . . . . ?
O01N C06I C06M C06T -178.0(6) . . . . ?
O01N C06I C06M C06W 60.8(8) . . . . ?
N01O C03H C04O N01W 3.8(7) . . . . ?
N01O C03H C04O C05B -174.7(4) . . . . ?
N01O C03H C04W C05Z 175.5(5) . . . . ?
N01O C04C C04L N01P 15.1(6) . . . . ?
N01O C04C C04L C04T -165.3(5) . . . . ?
N01P C04L C04T C056 0.2(8) . . . . ?
N01Q C03I C03R O00Q 176.6(5) . . . . ?
N01Q C03I C03R N01I -3.2(6) . . . . ?
N01Q C03I C048 C03O 0.9(8) . . . . ?
N01R C037 C05E C05D 179.7(5) . . . . ?
O01S N01U C03V C04E -140.0(5) . . . . ?
O01S N01U C03V C059 40.0(6) . . . . ?
N01T C049 C04N O00Y -167.6(5) . . . . ?
N01T C049 C04N N01R 14.7(7) . . . . ?
N01T C049 C05G C063 -6.8(8) . . . . ?
N01T C050 C05H N01Y 5.9(7) . . . . ?
N01T C050 C05H C05Q -173.1(5) . . . . ?
N01T C050 C05T C05Y 173.0(5) . . . . ?
N01T C050 C05T C063 -6.9(7) . . . . ?
N01U C03V C04E N01P 5.5(7) . . . . ?
N01U C03V C04E C04A -176.9(4) . . . . ?
N01U C03V C059 C064 177.4(5) . . . . ?
N01V C033 C04B O00T -171.5(5) . . . . ?
N01V C033 C04B N01X 9.9(6) . . . . ?
N01V C033 C04M C03B -2.8(7) . . . . ?
N01V C03D C03E C03B -3.2(7) . . . . ?
N01V C03D C03E C04H 177.2(4) . . . . ?
N01W C04O C05B C05M -1.8(7) . . . . ?
N01W C04O C05B C060 178.9(5) . . . . ?
N01W C05C C061 C05M -1.9(8) . . . . ?
N01X C03J C058 C05D 177.6(5) . . . . ?
N01Y C052 C05C N01W 15.0(7) . . . . ?
N01Y C052 C05C C061 -164.6(5) . . . . ?
N01Y C05H C05Q C062 179.8(5) . . . . ?
O01Z N01G C02V C02D 15.8(6) . . . . ?
O01Z N01G C02V C04G -161.8(5) . . . . ?
O020 N01U C03V C04E 41.6(7) . . . . ?
O020 N01U C03V C059 -138.5(5) . . . . ?
C021 N00V C026 N015 179.9(3) . . . . ?
C021 N00V C026 C028 1.0(6) . . . . ?
C021 N014 C02F O00B -8.8(7) . . . . ?
C021 N014 C02F C027 170.7(4) . . . . ?
C021 C025 C02O C028 -0.7(6) . . . . ?
C022 N010 C02K C031 179.6(3) . . . . ?
C022 N010 C02K C03N 1.1(6) . . . . ?
C022 C02B C036 C04P 0.2(6) . . . . ?
C022 C02G C02N O00D -176.0(4) . . . . ?
C022 C02G C02N C03N 3.1(6) . . . . ?
C022 C02G C03C C04P 2.6(6) . . . . ?
C023 N017 C039 C038 175.9(4) . . . . ?
C023 N017 C039 C03P -2.1(7) . . . . ?
C023 C02X C03W O00R -179.4(4) . . . . ?
C023 C02X C03W C03P -1.2(7) . . . . ?
C023 C02X C04F C04D 0.6(7) . . . . ?
C023 C02Y C03X C04D -0.9(7) . . . . ?
C024 C02D C02V N01G -174.7(4) . . . . ?
C024 C02D C02V C04G 2.7(6) . . . . ?
C024 C03Q C04Q C04G 2.2(7) . . . . ?
C026 N00V C021 N014 -178.2(3) . . . . ?
C026 N00V C021 C025 0.8(6) . . . . ?
C026 N015 C02M C035 -0.3(6) . . . . ?
C026 N015 C02M C03T -180.0(4) . . . . ?
C026 C028 C02O C025 2.4(6) . . . . ?
C026 C028 C034 O009 -178.7(4) . . . . ?
C026 C028 C034 C035 1.5(6) . . . . ?
C027 N012 C02H C02Z 0.3(6) . . . . ?
C027 N012 C02H C04I -177.7(4) . . . . ?
C027 C02J C047 C02Z 0.6(6) . . . . ?
C028 C034 C035 C02M 0.6(6) . . . . ?
C029 N01E C02D C024 4.7(6) . . . . ?
C029 N01E C02D C02V -178.0(4) . . . . ?
C029 C02A C02L O00G -175.9(4) . . . . ?
C029 C02A C02L C024 4.3(6) . . . . ?
C02A C029 C02Q O00L 11.8(6) . . . . ?
C02A C029 C02Q N01B -169.8(4) . . . . ?
C02B N00W C038 O00F 1.4(7) . . . . ?
C02B N00W C038 C039 -177.7(4) . . . . ?
C02B C022 C02G C02N 174.8(4) . . . . ?
C02B C022 C02G C03C -3.8(6) . . . . ?
C02B C036 C04P C03C -1.5(7) . . . . ?
C02C N018 C02I O0A -1.6(7) . . . . ?
C02C N018 C02I C03M 178.6(4) . . . . ?
C02C N01F C02S N01Q 179.6(4) . . . . ?
C02C N01F C02S C02E -0.7(7) . . . . ?
C02C C02W C03L C02E -0.1(7) . . . . ?
C02D N01E C029 C02A -0.4(6) . . . . ?
C02D N01E C029 C02Q -179.3(4) . . . . ?
C02D C024 C02L O00G 179.7(4) . . . . ?
C02D C024 C02L C02A -0.4(6) . . . . ?
C02D C024 C03Q C04Q -0.3(7) . . . . ?
C02D C02V C04G C04Q -0.9(7) . . . . ?
C02E C03O C048 C03I 1.0(7) . . . . ?
C02F N014 C021 N00V 12.2(6) . . . . ?
C02F N014 C021 C025 -166.9(4) . . . . ?
C02F C027 C02J C047 177.6(4) . . . . ?
C02G C022 C02B N00W -174.8(4) . . . . ?
C02G C022 C02B C036 2.4(6) . . . . ?
C02G C02N C03N C02K -1.5(6) . . . . ?
C02G C03C C04P C036 0.1(7) . . . . ?
C02H N012 C027 C02F -178.0(3) . . . . ?
C02H N012 C027 C02J 0.5(6) . . . . ?
C02H C02Z C047 C02J 0.1(7) . . . . ?
C02I N018 C02C N01F 27.2(7) . . . . ?
C02I N018 C02C C02W -152.8(4) . . . . ?
C02I C03M C043 C055 -176.3(4) . . . . ?
C02J C027 C02F O00B 6.0(6) . . . . ?
C02J C027 C02F N014 -173.5(4) . . . . ?
C02K N010 C022 C02B -176.9(4) . . . . ?
C02K N010 C022 C02G 0.7(6) . . . . ?
C02L O00G C044 C05X -177.4(4) . . . . ?
C02L C024 C02D N01E -4.3(6) . . . . ?
C02L C024 C02D C02V 178.3(4) . . . . ?
C02L C024 C03Q C04Q 179.3(4) . . . . ?
C02M N015 C026 N00V -176.3(3) . . . . ?
C02M N015 C026 C028 2.6(6) . . . . ?
C02N O00D C046 C057 -176.5(4) . . . . ?
C02N C02G C03C C04P -176.0(4) . . . . ?
C02O C028 C034 O009 -0.5(6) . . . . ?
C02O C028 C034 C035 179.6(4) . . . . ?
C02P N00X C03A N01I -176.6(4) . . . . ?
C02P N00X C03A C04V 2.5(7) . . . . ?
C02P N016 C02U C032 179.5(4) . . . . ?
C02P N016 C02U C05J -1.7(7) . . . . ?
C02P C030 C04K C04V 1.7(8) . . . . ?
C02P C030 C05K O1H 177.0(5) . . . . ?
C02P C030 C05K C05J -2.2(7) . . . . ?
C02Q N01B C02Y C023 -167.5(4) . . . . ?
C02Q N01B C02Y C03X 13.0(7) . . . . ?
C02Q C029 C02A C02L 174.8(4) . . . . ?
C02R N019 C03D N01V 179.3(4) . . . . ?
C02R N019 C03D C03E 1.4(6) . . . . ?
C02R N01D C03T O00S -0.1(7) . . . . ?
C02R N01D C03T C02M 179.4(4) . . . . ?
C02S N01F C02C N018 -176.3(4) . . . . ?
C02S N01F C02C C02W 3.6(7) . . . . ?
C02S N01Q C03I C03R 176.3(4) . . . . ?
C02S N01Q C03I C048 -2.9(7) . . . . ?
C02S C02E C03L C02W 2.7(7) . . . . ?
C02S C02E C03O O00K 179.3(4) . . . . ?
C02S C02E C03O C048 -0.7(7) . . . . ?
C02T N013 C041 N01M -178.5(4) . . . . ?
C02T N013 C041 C04Z -0.5(6) . . . . ?
C02T N01C C031 O00J 5.3(7) . . . . ?
C02T N01C C031 C02K -175.6(4) . . . . ?
C02T C04R C04X C04Z 0.1(7) . . . . ?
C02U N016 C02P N00X -178.4(4) . . . . ?
C02U N016 C02P C030 0.9(7) . . . . ?
C02U C05J C05K O1H -177.6(5) . . . . ?
C02U C05J C05K C030 1.6(8) . . . . ?
C02V C04G C04Q C03Q -1.6(7) . . . . ?
C02X C023 C02Y N01B -177.9(4) . . . . ?
C02X C023 C02Y C03X 1.6(7) . . . . ?
C02Y N01B C02Q O00L -1.2(7) . . . . ?
C02Y N01B C02Q C029 -179.5(4) . . . . ?
C02Y C023 C02X C03W 177.1(4) . . . . ?
C02Y C023 C02X C04F -1.4(6) . . . . ?
C02Y C03X C04D C04F 0.1(7) . . . . ?
C02Z C02H C04I S002 4.4(6) . . . . ?
C02Z C02H C04I C040 -172.3(4) . . . . ?
C030 C04K C04V C03A -0.2(8) . . . . ?
C031 N01C C02T N013 175.8(4) . . . . ?
C031 N01C C02T C04R -3.6(7) . . . . ?
C031 C02K C03N C02N -179.2(4) . . . . ?
C032 N01M C041 N013 -163.4(5) . . . . ?
C032 N01M C041 C04Z 18.6(8) . . . . ?
C032 C02U C05J C05K 179.2(4) . . . . ?
C033 N01V C03D N019 -175.9(4) . . . . ?
C033 N01V C03D C03E 1.9(6) . . . . ?
C034 O009 C04Y C05F -171.5(4) . . . . ?
C034 C028 C02O C025 -175.7(4) . . . . ?
C035 C02M C03T O00S 3.6(6) . . . . ?
C035 C02M C03T N01D -175.8(4) . . . . ?
C037 N01K C03J N01X -179.5(4) . . . . ?
C037 N01K C03J C058 0.4(7) . . . . ?
C037 N01R C04N O00Y -0.5(9) . . . . ?
C037 N01R C04N C049 177.1(5) . . . . ?
C038 N00W C02B C022 -172.2(4) . . . . ?
C038 N00W C02B C036 10.7(7) . . . . ?
C038 C039 C03P C03W -177.3(4) . . . . ?
C039 N017 C023 C02X 1.7(6) . . . . ?
C039 N017 C023 C02Y -175.5(4) . . . . ?
C039 C03P C03W O00R 178.9(4) . . . . ?
C039 C03P C03W C02X 0.9(7) . . . . ?
C03A N00X C02P N016 178.5(4) . . . . ?
C03A N00X C02P C030 -0.8(7) . . . . ?
C03A N01I C03R O00Q 2.3(8) . . . . ?
C03A N01I C03R C03I -177.9(4) . . . . ?
C03B O00I C054 C05P 178.8(4) . . . . ?
C03B C03E C04H C04J -175.3(5) . . . . ?
C03C C02G C02N O00D 2.7(6) . . . . ?
C03C C02G C02N C03N -178.3(4) . . . . ?
C03D N019 C02R N01D -174.8(4) . . . . ?
C03D N019 C02R C04J 3.2(6) . . . . ?
C03D N01V C033 C04B 178.9(4) . . . . ?
C03D N01V C033 C04M 1.2(7) . . . . ?
C03D C03E C04H C04J 4.3(7) . . . . ?
C03E C03B C04M C033 1.3(7) . . . . ?
C03E C04H C04J C02R -0.1(7) . . . . ?
C03F S001 C03Z C03U -1.9(4) . . . . ?
C03F S001 C03Z C05L -178.4(4) . . . . ?
C03G C03K C042 C040 49.1(6) . . . . ?
C03G C03K C042 C04U -126.9(5) . . . . ?
C03G C03K C05R C05N 15.1(6) . . . . ?
C03G C03U C03Z S001 -169.3(4) . . . . ?
C03G C03U C03Z C05L 6.8(8) . . . . ?
C03G C03U C04S C03F 169.9(4) . . . . ?
C03G C051 C05W C05N -46.2(5) . . . . ?
C03H N01O C04C O011 6.5(9) . . . . ?
C03H N01O C04C C04L -174.0(5) . . . . ?
C03H C04O C05B C05M 176.6(5) . . . . ?
C03H C04O C05B C060 -2.7(7) . . . . ?
C03H C04W C05Z C060 0.8(8) . . . . ?
C03I N01Q C02S N01F -177.2(4) . . . . ?
C03I N01Q C02S C02E 3.1(7) . . . . ?
C03J N01K C037 N01R -179.5(4) . . . . ?
C03J N01K C037 C05E 1.5(7) . . . . ?
C03J N01X C04B O00T -1.5(9) . . . . ?
C03J N01X C04B C033 177.0(4) . . . . ?
C03J C058 C05D C05E 2.3(8) . . . . ?
C03K C03G C03U C03Z 61.0(6) . . . . ?
C03K C03G C03U C04S -111.0(5) . . . . ?
C03K C03G C051 C05W 16.9(6) . . . . ?
C03K C042 C04U S002 174.9(3) . . . . ?
C03K C042 C04U C066 0.4(8) . . . . ?
C03L C02E C02S N01F -2.4(7) . . . . ?
C03L C02E C02S N01Q 177.3(4) . . . . ?
C03L C02E C03O O00K 0.7(7) . . . . ?
C03L C02E C03O C048 -179.3(5) . . . . ?
C03M N01J C03Y C03F -172.6(4) . . . . ?
C03M N01J C03Y C03S 4.1(6) . . . . ?
C03M C043 C055 C03S 1.9(7) . . . . ?
C03N C02K C031 O00J 7.2(6) . . . . ?
C03N C02K C031 N01C -172.0(4) . . . . ?
C03O O00K C045 C053 172.7(4) . . . . ?
C03O C02E C02S N01F 178.9(4) . . . . ?
C03O C02E C02S N01Q -1.4(7) . . . . ?
C03O C02E C03L C02W -178.7(5) . . . . ?
C03Q C024 C02D N01E 175.3(4) . . . . ?
C03Q C024 C02D C02V -2.1(6) . . . . ?
C03Q C024 C02L O00G 0.1(6) . . . . ?
C03Q C024 C02L C02A -180.0(4) . . . . ?
C03R N01I C03A N00X -172.8(5) . . . . ?
C03R N01I C03A C04V 8.1(8) . . . . ?
C03R C03I C048 C03O -178.3(4) . . . . ?
C03T N01D C02R N019 -168.1(4) . . . . ?
C03T N01D C02R C04J 13.9(7) . . . . ?
C03T C02M C035 C034 178.4(4) . . . . ?
C03U C03G C03K C042 -4.7(7) . . . . ?
C03U C03G C03K C05R 172.7(4) . . . . ?
C03U C03G C051 C05W -157.1(4) . . . . ?
C03V C059 C064 C05I -0.5(8) . . . . ?
C03W O00R C05S C06D -168.0(4) . . . . ?
C03W C02X C04F C04D -177.9(5) . . . . ?
C03X C04D C04F C02X 0.1(7) . . . . ?
C03Y N01J C03M C02I 173.4(4) . . . . ?
C03Y N01J C03M C043 -2.3(6) . . . . ?
C03Y C03F C04S C03U -171.7(4) . . . . ?
C03Y C03S C055 C043 -0.2(7) . . . . ?
C03Z S001 C03F C03Y 174.0(4) . . . . ?
C03Z S001 C03F C04S 0.0(4) . . . . ?
C03Z C03U C04S C03F -3.3(6) . . . . ?
C040 C042 C04U S002 -1.5(5) . . . . ?
C040 C042 C04U C066 -176.0(5) . . . . ?
C041 N013 C02T N01C -177.1(4) . . . . ?
C041 N013 C02T C04R 2.3(6) . . . . ?
C041 N01M C032 O00N -3.0(8) . . . . ?
C041 N01M C032 C02U 176.6(4) . . . . ?
C042 C03K C05R C05N -167.3(4) . . . . ?
C042 C040 C04I S002 -2.4(5) . . . . ?
C042 C040 C04I C02H 174.5(4) . . . . ?
C044 O00G C02L C024 175.5(4) . . . . ?
C044 O00G C02L C02A -4.3(6) . . . . ?
C045 O00K C03O C02E -169.0(4) . . . . ?
C045 O00K C03O C048 11.1(7) . . . . ?
C046 O00D C02N C02G -177.8(4) . . . . ?
C046 O00D C02N C03N 3.2(6) . . . . ?
C048 C03I C03R O00Q -4.1(7) . . . . ?
C048 C03I C03R N01I 176.1(4) . . . . ?
C049 N01T C050 C05H -178.3(4) . . . . ?
C049 N01T C050 C05T 4.3(7) . . . . ?
C049 C05G C063 O1L -174.5(5) . . . . ?
C049 C05G C063 C05T 3.8(8) . . . . ?
C04A C05I C064 C059 2.8(8) . . . . ?
C04B N01X C03J N01K -167.5(5) . . . . ?
C04B N01X C03J C058 12.6(8) . . . . ?
C04B C033 C04M C03B 179.6(4) . . . . ?
C04C N01O C03H C04O -173.6(5) . . . . ?
C04C N01O C03H C04W 7.6(8) . . . . ?
C04C C04L C04T C056 -179.4(5) . . . . ?
C04E N01P C04L C04C 178.0(4) . . . . ?
C04E N01P C04L C04T -1.6(7) . . . . ?
C04E C03V C059 C064 -2.7(8) . . . . ?
C04E C04A C056 O00U 179.8(4) . . . . ?
C04E C04A C056 C04T 0.7(7) . . . . ?
C04E C04A C05I C064 -2.2(8) . . . . ?
C04F C02X C03W O00R -0.9(7) . . . . ?
C04F C02X C03W C03P 177.2(5) . . . . ?
C04I S002 C04U C042 0.1(4) . . . . ?
C04I S002 C04U C066 175.3(4) . . . . ?
C04I C02H C02Z C047 177.4(4) . . . . ?
C04I C040 C042 C03K -173.8(4) . . . . ?
C04I C040 C042 C04U 2.6(6) . . . . ?
C04K C030 C05K O1H -1.4(8) . . . . ?
C04K C030 C05K C05J 179.3(5) . . . . ?
C04L N01P C04E C03V -179.9(5) . . . . ?
C04L N01P C04E C04A 2.7(7) . . . . ?
C04L C04T C056 O00U -178.7(5) . . . . ?
C04L C04T C056 C04A 0.3(8) . . . . ?
C04M C033 C04B O00T 6.4(7) . . . . ?
C04M C033 C04B N01X -172.2(4) . . . . ?
C04M C03B C03E C03D 1.4(7) . . . . ?
C04M C03B C03E C04H -179.0(4) . . . . ?
C04N N01R C037 N01K 169.6(5) . . . . ?
C04N N01R C037 C05E -11.4(8) . . . . ?
C04N C049 C05G C063 168.5(5) . . . . ?
C04O N01W C05C C052 -179.4(4) . . . . ?
C04O N01W C05C C061 0.1(7) . . . . ?
C04O C03H C04W C05Z -3.2(8) . . . . ?
C04O C05B C05M O01N -179.8(5) . . . . ?
C04O C05B C05M C061 -0.1(8) . . . . ?
C04O C05B C060 C05Z 0.4(8) . . . . ?
C04R C04X C04Z C041 1.6(7) . . . . ?
C04S C03F C03Y N01J 151.2(4) . . . . ?
C04S C03F C03Y C03S -25.5(7) . . . . ?
C04S C03U C03Z S001 3.2(5) . . . . ?
C04S C03U C03Z C05L 179.3(4) . . . . ?
C04U S002 C04I C02H -175.9(4) . . . . ?
C04U S002 C04I C040 1.3(4) . . . . ?
C04W C03H C04O N01W -177.4(5) . . . . ?
C04W C03H C04O C05B 4.1(7) . . . . ?
C04W C05Z C060 C05B 0.6(8) . . . . ?
C04Y O009 C034 C028 168.7(4) . . . . ?
C04Y O009 C034 C035 -11.5(6) . . . . ?
C050 N01T C049 C04N -172.6(4) . . . . ?
C050 N01T C049 C05G 2.6(7) . . . . ?
C050 C05H C05Q C062 -1.2(7) . . . . ?
C050 C05T C05Y C062 1.3(8) . . . . ?
C050 C05T C063 O1L -179.0(4) . . . . ?
C050 C05T C063 C05G 2.6(7) . . . . ?
C051 C03G C03K C042 -178.4(4) . . . . ?
C051 C03G C03K C05R -1.0(7) . . . . ?
C051 C03G C03U C03Z -124.8(5) . . . . ?
C051 C03G C03U C04S 63.2(5) . . . . ?
C052 N01Y C05H C050 176.8(5) . . . . ?
C052 N01Y C05H C05Q -4.2(8) . . . . ?
C052 C05C C061 C05M 177.7(5) . . . . ?
C054 O00I C03B C03E 177.6(4) . . . . ?
C054 O00I C03B C04M -1.0(7) . . . . ?
C055 C03S C03Y N01J -2.9(6) . . . . ?
C055 C03S C03Y C03F 173.6(4) . . . . ?
C056 O00U C05O C05V 178.6(5) . . . . ?
C056 C04A C04E N01P -2.3(7) . . . . ?
C056 C04A C04E C03V -179.8(5) . . . . ?
C056 C04A C05I C064 176.9(5) . . . . ?
C058 C05D C05E C037 -0.6(8) . . . . ?
C059 C03V C04E N01P -174.4(5) . . . . ?
C059 C03V C04E C04A 3.2(7) . . . . ?
C05B C05M C061 C05C 1.8(8) . . . . ?
C05C N01W C04O C03H -176.7(4) . . . . ?
C05C N01W C04O C05B 1.8(7) . . . . ?
C05G C049 C04N O00Y 16.9(7) . . . . ?
C05G C049 C04N N01R -160.8(4) . . . . ?
C05H N01Y C052 O00Z -0.5(8) . . . . ?
C05H N01Y C052 C05C 179.2(4) . . . . ?
C05H C050 C05T C05Y -4.3(7) . . . . ?
C05H C050 C05T C063 175.7(5) . . . . ?
C05H C05Q C062 C05Y -1.9(8) . . . . ?
C05I C04A C04E N01P 176.8(5) . . . . ?
C05I C04A C04E C03V -0.7(7) . . . . ?
C05I C04A C056 O00U 0.7(8) . . . . ?
C05I C04A C056 C04T -178.4(5) . . . . ?
C05J C02U C032 O00N 8.0(7) . . . . ?
C05J C02U C032 N01M -171.6(4) . . . . ?
C05K O1H C067 C06S 174.4(7) . . . . ?
C05K C030 C04K C04V -179.9(5) . . . . ?
C05M O01N C06I C06M -166.3(5) . . . . ?
C05M C05B C060 C05Z -178.9(5) . . . . ?
C05O O00U C056 C04A -171.4(5) . . . . ?
C05O O00U C056 C04T 7.6(8) . . . . ?
C05R C03K C042 C040 -128.4(5) . . . . ?
C05R C03K C042 C04U 55.6(6) . . . . ?
C05R C05N C05W C051 61.1(5) . . . . ?
C05S O00R C03W C02X 172.0(4) . . . . ?
C05S O00R C03W C03P -6.0(7) . . . . ?
C05T C050 C05H N01Y -176.7(4) . . . . ?
C05T C050 C05H C05Q 4.3(7) . . . . ?
C05T C05Y C062 C05Q 1.9(8) . . . . ?
C05W C05N C05R C03K -45.4(6) . . . . ?
C05Y C05T C063 O1L 1.1(7) . . . . ?
C05Y C05T C063 C05G -177.4(5) . . . . ?
C060 C05B C05M O01N -0.5(8) . . . . ?
C060 C05B C05M C061 179.2(5) . . . . ?
C063 O1L C06A C078 141.9(6) . . . . ?
C063 O1L C06A C1 75.6(7) . . . . ?
C063 C05T C05Y C062 -178.8(5) . . . . ?
C067 O1H C05K C030 -167.7(5) . . . . ?
C067 O1H C05K C05J 11.4(9) . . . . ?
C06A O1L C063 C05G 7.3(8) . . . . ?
C06A O1L C063 C05T -171.1(4) . . . . ?
C06I O01N C05M C05B 179.6(5) . . . . ?
C06I O01N C05M C061 -0.2(8) . . . . ?
C06J C06P C076 C06N 179.4(8) . . . . ?
C06O C06Q C06X C073 174.0(8) . . . . ?
C06Q C06X C073 C07F 179.3(9) . . . . ?
C06U C06O C06Q C06X 177.8(7) . . . . ?
C071 C07A C07I C077 -171.3(10) . . . . ?
C074 C7H C12 C7G -176.8(9) . . . . ?
C076 C06N C9 C06V 171.0(10) . . . . ?
C079 C074 C7H C12 177.7(11) . . . . ?
C07B C071 C07A C07I 164.0(11) . . . . ?
C7H C074 C079 C070 177.3(8) . . . . ?
C9 C06N C076 C06P 171.8(11) . . . . ?
C26 C077 C07I C07A -178.4(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.263 0.000 1380.6 269.2 ?
2 0.324 0.854 0.550 34.7 0.6 ?
3 0.356 0.235 0.031 12.7 0.0 ?
4 0.676 0.146 0.450 34.7 0.0 ?
5 0.644 0.765 0.969 12.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id mol1-MgCl2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ref_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2032750'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C210 H213 N40 O34 S2), 5(C2 H6 O S), H2 O'
_chemical_formula_sum            'C430 H458 N80 O74 S9'
_chemical_formula_weight         8219.28
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   39.9797(6)
_cell_length_b                   39.0226(4)
_cell_length_c                   35.4973(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.728(2)
_cell_angle_gamma                90
_cell_volume                     51795.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    259363
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      55.572
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45205
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             17336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            259363
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        55.572
_diffrn_reflns_theta_max         55.572
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Pilatus 200K  detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku FRX rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                38239
_reflns_number_total             65674
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5382
_refine_ls_number_reflns         65674
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1189
_refine_ls_restrained_S_all      1.396
_refine_ls_shift/su_max          6.245
_refine_ls_shift/su_mean         0.046
_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          0.3485
_refine_ls_wR_factor_ref         0.3867
_refine_special_details          SQUEEZE
_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, All O(H,H) groups
2. Restrained distances
 C600-C433
 1.54 with sigma of 0.02
 C29-C27
 2.8 with sigma of 0.02
 O589-C9
 1.45 with sigma of 0.02
 O589-C22
 1.45 with sigma of 0.02
 C27-C26
 1.54 with sigma of 0.02
 C26-C22
 1.54 with sigma of 0.02
 C29-C26
 1.54 with sigma of 0.02
 C507-C23
 1.54 with sigma of 0.02
 C7-C190
 1.54 with sigma of 0.02
 C507-C478
 1.54 with sigma of 0.02
 C7-C538
 1.54 with sigma of 0.02
 C507-C79
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C29) = Uanis(C26) = Uanis(C22) = Uanis(O589) = Uanis(C9)
4. Rigid body (RIGU) restrains
 O262, C45, C494, C569, C570
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O333, C24, C73, C345, C532, C577
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O051, C12, C433, C600
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O180, C23, C79, C478, C507
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O094, C11, C34, C158, C490, C603
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O589, C9, C22, C26, C27, C29
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C29, C27, C26, C22, O589, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C29, C26, C22, O589, C9
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 H56C, C44, C56, C568, C573, O434, C457
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
5.a Free rotating group:
 O486(H48F,H48G)
5.b Ternary CH refined with riding coordinates:
 C7(H7), C25(H25), C26(H26), C281(H281), C346(H346), C371(H371), C379(H379),
 C381(H381), C393(H393), C430(H430), C452(H452), C482(H482), C498(H498),
 C499(H499), C502(H502), C507(H507), C508(H508), C513(H513), C514(H514),
 C516(H516), C517(H517), C534(H534), C539(H539), C545(H545), C551(H551),
 C557(H557), C568(H568), C570(H570), C577(H577), C593(H593), C600(H600),
 C603(H603)
5.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C42(H42I,H42J), C272(H27D,H27E), C298(H29D,H29E), C305(H30A,
 H30B), C315(H31A,H31B), C328(H32A,H32B), C355(H35A,H35B), C368(H36A,H36B),
 C373(H37C,H37D), C378(H37A,H37B), C392(H39D,H39E), C400(H40A,H40B), C423(H42K,
 H42L), C425(H42G,H42H), C433(H43D,H43E), C459(H45A,H45B), C466(H46C,H46D),
 C468(H46A,H46B), C472(H47D,H47E), C478(H47F,H47G), C481(H48A,H48B), C490(H49A,
 H49B), C494(H49F,H49G), C504(H50D,H50E), C510(H51F,H51G), C512(H51D,H51E),
 C519(H51H,H51I), C523(H52D,H52E), C532(H53F,H53G), C538(H53D,H53E), C548(H54M,
 H54N), C553(H55D,H55E), C565(H56A,H56B), C573(H57A,H57B), C574(H57C,H57D)
5.d Aromatic/amide H refined with riding coordinates:
 N09(H09), N019(H019), N020(H020), N026(H026), N035(H035), N052(H052),
 N060(H060), N063(H063), N068(H068), N070(H070), N081(H081), N088(H088),
 N098(H098), N110(H110), N116(H116), N121(H121), N122(H122), N125(H125),
 N129(H129), N140(H140), N144(H144), N151(H151), N153(H153), N155(H155),
 N171(H171), N173(H173), N198(H198), N204(H204), N236(H236), N245(H245),
 N279(H279), N299(H299), N404(H404), C16(H16), C065(H065), C111(H111),
 C135(H135), C136(H136), C137(H137), C145(H145), C183(H183), C186(H186),
 C191(H191), C193(H193), C200(H200), C202(H202), C203(H203), C208(H208),
 C213(H213), C216(H216), C217(H217), C234(H234), C241(H241), C242(H242),
 C249(H249), C253(H253), C254(H254), C263(H263), C265(H265), C270(H270),
 C271(H271), C280(H280), C285(H285), C286(H286), C288(H288), C289(H289),
 C291(H291), C293(H293), C300(H300), C301(H301), C302(H302), C304(H304),
 C309(H309), C311(H311), C314(H314), C317(H317), C324(H324), C326(H326),
 C327(H327), C329(H329), C330(H330), C334(H334), C336(H336), C338(H338),
 C339(H339), C340(H340), C341(H341), C342(H342), C348(H348), C349(H349),
 C360(H360), C361(H361), C369(H369), C370(H370), C372(H372), C376(H376),
 C377(H377), C380(H380), C384(H384), C385(H385), C387(H387), C389(H389),
 C394(H394), C399(H399), C402(H402), C406(H406), C408(H408), C410(H410),
 C411(H411), C414(H414), C420(H420), C429(H429), C436(H436), C438(H438),
 C441(H441), C442(H442), C445(H445), C446(H446), C447(H447), C448(H448),
 C450(H450), C451(H451), C455(H455), C456(H456), C461(H461), C462(H462),
 C463(H463), C467(H467), C471(H471), C476(H476), C506(H506), C515(H515),
 C526(H526), C530(H530), C542(H542), C563(H563), C566(H566), C567(H567),
 C575(H575), C581(H581), C584(H584)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C44(H44A,
 H44B,H44C), C45(H45C,H45D,H45E), C50(H50A,H50B,H50C), C56(H56C,H56D,H56E),
 C62(H62A,H62B,H62C), C73(H73A,H73B,H73C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C190(H19A,H19B,H19C), C358(H35C,H35D,H35E), C421(H42A,H42B,H42C),
 C422(H42D,H42E,H42F), C427(H42M,H42N,H42O), C432(H43A,H43B,H43C), C435(H43F,
 H43G,H43H), C477(H47A,H47B,H47C), C487(H48C,H48D,H48E), C491(H49C,H49D,H49E),
 C505(H50F,H50G,H50H), C511(H51A,H51B,H51C), C522(H52A,H52B,H52C), C525(H52F,
 H52G,H52H), C527(H52I,H52J,H52K), C531(H53A,H53B,H53C), C535(H53H,H53I,H53J),
 C537(H53K,H53L,H53M), C544(H54D,H54E,H54F), C546(H54G,H54H,H54I), C547(H54J,
 H54K,H54L), C549(H54A,H54B,H54C), C550(H55A,H55B,H55C), C554(H55I,H55J,H55K),
 C556(H55F,H55G,H55H), C558(H55L,H55M,H55N), C562(H56F,H56G,H56H), C564(H56I,
 H56J,H56K), C569(H56L,H56M,H56N), C579(H57E,H57F,H57G), C583(H58A,H58B,H58C),
 C590(H59A,H59B,H59C), C594(H59G,H59H,H59I), C599(H59D,H59E,H59F), C602(H60A,
 H60B,H60C), C405(H40C,H40D,H40E), C473(H47H,H47I,H47J), C475(H47K,H47L,H47M),
 C497(H49H,H49I,H49J), C391(H39F,H39G,H39H), C576(H57H,H57I,H57J), C536(H53N,
 H53O,H53P), C560(H56O,H56P,H56Q)
5.f Idealised tetrahedral OH refined as rotating group:
 O488(H488)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S01 S 0.83625(5) 0.81901(5) 0.21710(5) 0.1047(5) Uani 1 1 d . . . . .
S02 S 0.69403(5) 0.85027(5) 0.06031(6) 0.1131(6) Uani 1 1 d . . . . .
S03 S 1.13633(5) 0.83437(5) 0.25379(5) 0.1129(5) Uani 1 1 d . . . . .
S06 S 1.28801(5) 0.84770(5) 0.41042(6) 0.1160(6) Uani 1 1 d . . . . .
S08 S 0.95611(7) 0.74053(7) 0.29413(12) 0.1767(12) Uani 1 1 d . . . . .
O10 O 1.02403(16) 0.97703(10) 0.46540(12) 0.1099(14) Uani 1 1 d . . . . .
O013 O 0.98869(13) 0.91480(11) 0.09677(13) 0.1045(12) Uani 1 1 d . . . . .
O014 O 1.00006(12) 0.93280(11) 0.37858(11) 0.0955(11) Uani 1 1 d . . . . .
O016 O 1.02547(11) 0.86281(11) 0.20305(12) 0.0963(11) Uani 1 1 d . . . . .
O017 O 1.05694(13) 0.85055(10) 0.50247(13) 0.0977(12) Uani 1 1 d . . . . .
O022 O 1.01409(12) 0.93974(12) 0.29569(12) 0.1037(12) Uani 1 1 d . . . . .
O023 O 0.96445(12) 0.94965(11) 0.16809(11) 0.0986(11) Uani 1 1 d . . . . .
O024 O 0.83691(12) 0.90821(12) 0.11450(12) 0.1059(12) Uani 1 1 d . . . . .
O031 O 0.35361(14) 0.96479(11) -0.02960(15) 0.1167(14) Uani 1 1 d . . . . .
O039 O 0.54339(12) 0.72600(11) 0.12213(14) 0.1124(13) Uani 1 1 d . . . . .
O046 O 1.47517(13) 0.72744(13) 0.34250(13) 0.1177(14) Uani 1 1 d . . . . .
O049 O 0.94024(15) 0.71060(11) 0.30221(15) 0.1270(15) Uani 1 1 d . . . . .
O051 O 1.12265(13) 0.93647(12) 0.16568(17) 0.1300(15) Uani 1 1 d . U . . .
O053 O 1.36857(11) 0.73120(12) 0.39070(14) 0.1109(13) Uani 1 1 d . . . . .
O056 O 1.43297(11) 0.73360(11) 0.49366(14) 0.1079(13) Uani 1 1 d . . . . .
O057 O 1.14077(13) 0.89595(11) 0.36299(14) 0.1133(13) Uani 1 1 d . . . . .
O058 O 0.84894(14) 0.76020(11) 0.02165(15) 0.1098(13) Uani 1 1 d . . . . .
O061 O 1.57694(14) 0.87285(12) 0.54083(15) 0.1232(15) Uani 1 1 d . . . . .
O066 O 1.12569(13) 0.76841(11) 0.45663(16) 0.1169(14) Uani 1 1 d . . . . .
O067 O 1.01676(13) 0.65244(10) 0.07311(14) 0.1128(13) Uani 1 1 d . . . . .
O069 O 0.41897(13) 0.85782(11) 0.04607(14) 0.1074(13) Uani 1 1 d . . . . .
O072 O 0.55272(13) 0.76755(14) -0.06946(15) 0.1199(14) Uani 1 1 d . . . . .
O078 O 1.00898(14) 0.58193(10) 0.18785(15) 0.1291(16) Uani 1 1 d . . . . .
O082 O 0.82149(13) 0.77576(13) 0.11213(14) 0.1130(14) Uani 1 1 d . . . . .
O085 O 0.93715(16) 0.94339(12) -0.01087(15) 0.1241(15) Uani 1 1 d . . . . .
O094 O 0.85227(14) 0.62697(11) 0.02514(15) 0.1238(14) Uani 1 1 d . U . . .
O095 O 1.50588(15) 0.91596(12) 0.62285(15) 0.1289(16) Uani 1 1 d . . . . .
O096 O 1.34664(14) 0.91384(12) 0.51136(16) 0.1238(15) Uani 1 1 d . . . . .
O097 O 0.92085(15) 0.81553(11) -0.02504(14) 0.1063(12) Uani 1 1 d . . . . .
O099 O 0.86943(17) 0.87836(13) 0.41532(17) 0.1264(16) Uani 1 1 d . . . . .
O105 O 0.86550(14) 0.96176(15) 0.31383(13) 0.1253(16) Uani 1 1 d . . . . .
O106 O 0.97017(15) 0.68112(11) 0.40749(15) 0.1275(16) Uani 1 1 d . . . . .
O107 O 1.06726(13) 0.97511(12) 0.23468(16) 0.1220(15) Uani 1 1 d . . . . .
O108 O 0.95317(13) 0.85120(13) 0.26802(12) 0.1154(14) Uani 1 1 d . . . . .
O128 O 0.90513(14) 0.87179(13) 0.47640(16) 0.1221(15) Uani 1 1 d . . . . .
O138 O 0.58634(15) 1.09127(12) -0.12710(17) 0.1357(16) Uani 1 1 d . . . . .
O141 O 1.63669(15) 0.97755(13) 0.4899(2) 0.154(2) Uani 1 1 d . . . . .
O143 O 1.11588(16) 0.74229(12) 0.13076(18) 0.1450(19) Uani 1 1 d . . . . .
O147 O 0.97748(16) 0.59245(11) 0.27343(17) 0.1454(19) Uani 1 1 d . . . . .
O156 O 1.15598(19) 0.76417(14) 0.36105(19) 0.1351(18) Uani 1 1 d . . . . .
O157 O 1.31076(16) 0.80905(14) 0.56346(16) 0.1310(16) Uani 1 1 d . . . . .
O161 O 1.12103(15) 0.58860(13) 0.31664(18) 0.1410(18) Uani 1 1 d . . . . .
O174 O 0.68720(17) 1.00563(13) -0.08400(18) 0.1360(17) Uani 1 1 d . . . . .
O179 O 0.62736(14) 0.72750(15) 0.04218(18) 0.1413(18) Uani 1 1 d . . . . .
O180 O 1.12376(14) 0.63760(13) 0.4457(2) 0.160(2) Uani 1 1 d . U . . .
O190 O 1.25668(15) 0.88586(14) 0.56238(18) 0.1408(19) Uani 1 1 d . . . . .
O220 O 1.07064(14) 0.84697(14) 0.00276(19) 0.1340(17) Uani 1 1 d . . . . .
O232 O 0.75495(14) 0.91890(15) -0.05818(17) 0.1319(16) Uani 1 1 d . . . . .
O243 O 0.90784(15) 0.96387(15) 0.23556(15) 0.1286(17) Uani 1 1 d . . . . .
O244 O 0.47354(15) 1.05772(13) -0.09451(17) 0.1396(18) Uani 1 1 d . . . . .
O246 O 1.33523(17) 0.95169(15) 0.61467(17) 0.1392(18) Uani 1 1 d . . . . .
O255 O 0.86623(16) 0.76809(15) 0.35123(17) 0.1400(17) Uani 1 1 d . . . . .
O262 O 1.33632(15) 0.69702(15) 0.5504(2) 0.1520(19) Uani 1 1 d . U . . .
O266 O 1.10642(17) 0.86666(14) 0.05884(18) 0.1275(16) Uani 1 1 d . . . . .
O278 O 1.53613(16) 1.02681(15) 0.6074(2) 0.160(2) Uani 1 1 d . . . . .
O333 O 0.8591(2) 0.60102(15) 0.14764(18) 0.179(2) Uani 1 1 d . U . . .
O353 O 1.4498(2) 0.81876(18) 0.67592(19) 0.170(2) Uani 1 1 d . . . . .
O359 O 1.56994(17) 0.87996(17) 0.3971(2) 0.154(2) Uani 1 1 d . . . . .
O366 O 1.35158(19) 0.87671(18) 0.69429(18) 0.163(2) Uani 1 1 d . . . . .
O382 O 0.4279(2) 0.92121(18) -0.1155(2) 0.184(3) Uani 1 1 d . . . . .
O403 O 0.69769(19) 0.8310(3) -0.1033(2) 0.195(3) Uani 1 1 d . . . . .
O417 O 0.65453(17) 0.93211(17) -0.0204(2) 0.165(2) Uani 1 1 d . . . . .
O428 O 0.6006(2) 0.8741(2) -0.21301(18) 0.183(3) Uani 1 1 d . . . . .
O434 O 1.4464(2) 1.0197(2) 0.6826(2) 0.207(3) Uani 1 1 d . U . . .
O449 O 0.5588(2) 0.8485(2) -0.20188(19) 0.175(3) Uani 1 1 d . . . . .
O453 O 0.64674(18) 0.7148(3) -0.1165(2) 0.172(3) Uani 1 1 d . . . . .
O454 O 1.4728(2) 0.7762(2) 0.6598(2) 0.171(2) Uani 1 1 d . . . . .
O488 O 0.5245(3) 0.9684(3) -0.1581(3) 0.247(5) Uani 1 1 d . . . . .
H488 H 0.514767 0.977947 -0.144174 0.370 Uiso 1 1 calc GR . . . .
O589 O 0.7055(5) 0.9427(4) -0.1727(5) 0.385(7) Uani 1 1 d D U . . .
N09 N 0.99879(14) 0.87408(11) 0.37666(13) 0.0855(12) Uani 1 1 d . . . . .
H09 H 0.983851 0.857479 0.368209 0.103 Uiso 1 1 calc R . . . .
N12 N 1.03886(13) 0.83057(11) 0.39244(13) 0.0820(12) Uani 1 1 d . . . . .
N015 N 1.05731(15) 0.85284(12) 0.12093(14) 0.0838(12) Uani 1 1 d . . . . .
N018 N 0.97012(17) 0.88505(11) 0.46161(13) 0.0887(13) Uani 1 1 d . . . . .
N019 N 0.98663(14) 0.85627(12) 0.09875(14) 0.0871(13) Uani 1 1 d . . . . .
H019 H 1.000065 0.838534 0.106708 0.105 Uiso 1 1 calc R . . . .
N020 N 1.06165(15) 0.91833(13) 0.22680(14) 0.0938(14) Uani 1 1 d . . . . .
H020 H 1.072427 0.898860 0.231101 0.113 Uiso 1 1 calc R . . . .
N021 N 0.94289(15) 0.81645(12) 0.08167(14) 0.0848(12) Uani 1 1 d . . . . .
N026 N 1.07437(13) 0.78279(12) 0.40560(15) 0.0887(13) Uani 1 1 d . . . . .
H026 H 1.057272 0.773873 0.385885 0.106 Uiso 1 1 calc R . . . .
N027 N 1.43306(15) 0.79557(14) 0.40364(15) 0.0964(14) Uani 1 1 d . . . . .
N029 N 1.06348(15) 0.71875(12) 0.38176(17) 0.0906(13) Uani 1 1 d . . . . .
N030 N 0.90449(15) 0.71251(13) 0.18550(17) 0.0955(14) Uani 1 1 d . . . . .
N032 N 0.91514(15) 0.70841(12) 0.08793(16) 0.0913(13) Uani 1 1 d . . . . .
N034 N 0.92797(16) 0.87523(13) 0.35423(13) 0.0880(13) Uani 1 1 d . . . . .
N035 N 0.97544(14) 0.79583(12) 0.01323(14) 0.0884(13) Uani 1 1 d . . . . .
H035 H 0.997085 0.802477 0.025581 0.106 Uiso 1 1 calc R . . . .
N036 N 0.90140(15) 0.82238(14) 0.15513(14) 0.0898(13) Uani 1 1 d . . . . .
N040 N 1.36378(14) 0.79729(12) 0.48153(18) 0.0957(14) Uani 1 1 d . . . . .
N041 N 0.95411(15) 0.67081(12) 0.13132(18) 0.0952(14) Uani 1 1 d . . . . .
N042 N 0.95474(16) 0.78543(13) 0.41210(15) 0.0913(13) Uani 1 1 d . . . . .
N047 N 0.56441(15) 0.79102(14) 0.03963(16) 0.0995(14) Uani 1 1 d . . . . .
N048 N 1.02743(16) 0.68218(12) 0.33499(18) 0.0967(14) Uani 1 1 d . . . . .
N050 N 1.02778(16) 0.75784(12) 0.06608(16) 0.0951(14) Uani 1 1 d . . . . .
N052 N 0.90415(15) 0.77117(13) 0.06554(15) 0.0922(13) Uani 1 1 d . . . . .
H052 H 0.922464 0.760631 0.081818 0.111 Uiso 1 1 calc R . . . .
N055 N 1.48484(14) 0.84211(13) 0.56037(16) 0.0960(14) Uani 1 1 d . . . . .
N059 N 1.04991(16) 0.65719(12) 0.24024(17) 0.1000(15) Uani 1 1 d . . . . .
N060 N 1.45574(15) 0.78108(12) 0.53313(15) 0.0944(14) Uani 1 1 d . . . . .
H060 H 1.452246 0.794062 0.550974 0.113 Uiso 1 1 calc R . . . .
N062 N 1.07781(19) 0.81121(16) 0.31631(17) 0.1085(17) Uani 1 1 d . . . . .
N063 N 1.02542(14) 0.91930(13) 0.20857(14) 0.0905(13) Uani 1 1 d . . . . .
H063 H 1.013960 0.938401 0.204327 0.109 Uiso 1 1 calc R . . . .
N068 N 1.00414(14) 0.82586(11) 0.46261(13) 0.0865(13) Uani 1 1 d . . . . .
H068 H 0.982137 0.830819 0.449340 0.104 Uiso 1 1 calc R . . . .
N070 N 1.08355(14) 0.79113(12) 0.11708(14) 0.0948(14) Uani 1 1 d . . . . .
H070 H 1.062204 0.798625 0.104888 0.114 Uiso 1 1 calc R . . . .
N071 N 1.47732(16) 0.83476(14) 0.40731(15) 0.0986(14) Uani 1 1 d . . . . .
N075 N 1.00354(17) 0.85777(12) 0.01019(15) 0.0893(13) Uani 1 1 d . . . . .
N076 N 1.12925(14) 0.90720(14) 0.25926(15) 0.0991(15) Uani 1 1 d . . . . .
N077 N 0.93512(16) 0.66740(12) 0.22247(17) 0.0967(14) Uani 1 1 d . . . . .
N081 N 1.37939(14) 0.77984(13) 0.42861(16) 0.1013(15) Uani 1 1 d . . . . .
H081 H 1.391519 0.798541 0.432351 0.122 Uiso 1 1 calc R . . . .
N088 N 1.10168(16) 0.74985(15) 0.31246(18) 0.1135(17) Uani 1 1 d . . . . .
H088 H 1.082440 0.759514 0.296849 0.136 Uiso 1 1 calc R . . . .
N098 N 0.87811(15) 0.75996(15) 0.15207(15) 0.1016(15) Uani 1 1 d . . . . .
H098 H 0.898513 0.769171 0.164935 0.122 Uiso 1 1 calc R . . . .
N104 N 1.0786(2) 0.86754(15) 0.0299(2) 0.1070(16) Uani 1 1 d . . . . .
N110 N 0.95129(19) 0.90867(16) 0.26259(16) 0.1064(16) Uani 1 1 d . . . . .
H110 H 0.962166 0.928063 0.265705 0.128 Uiso 1 1 calc R . . . .
N116 N 0.98894(17) 0.64996(12) 0.28649(19) 0.1049(16) Uani 1 1 d . . . . .
H116 H 0.981442 0.669895 0.276841 0.126 Uiso 1 1 calc R . . . .
N118 N 1.07800(17) 0.70238(13) 0.27779(19) 0.1048(16) Uani 1 1 d . . . . .
N121 N 1.52141(16) 0.87386(15) 0.41602(18) 0.1167(17) Uani 1 1 d . . . . .
H121 H 1.509394 0.885117 0.427766 0.140 Uiso 1 1 calc R . . . .
N122 N 0.89918(16) 0.81651(15) 0.35897(15) 0.1017(15) Uani 1 1 d . . . . .
H122 H 0.920875 0.823589 0.369685 0.122 Uiso 1 1 calc R . . . .
N125 N 1.35372(14) 0.81880(13) 0.53603(17) 0.0973(14) Uani 1 1 d . . . . .
H125 H 1.372541 0.830602 0.538457 0.117 Uiso 1 1 calc R . . . .
N129 N 0.47240(15) 0.86201(13) 0.03446(16) 0.1043(15) Uani 1 1 d . . . . .
H129 H 0.483677 0.875742 0.024183 0.125 Uiso 1 1 calc R . . . .
N130 N 0.84646(18) 0.89361(16) 0.21689(14) 0.1038(16) Uani 1 1 d . . . . .
N131 N 0.95180(19) 0.85823(16) 0.17641(16) 0.1150(18) Uani 1 1 d . . . . .
N140 N 0.71105(17) 0.91444(16) -0.03209(16) 0.1084(16) Uani 1 1 d . . . . .
H140 H 0.701986 0.902463 -0.017748 0.130 Uiso 1 1 calc R . . . .
N142 N 0.45311(15) 0.92041(14) -0.00258(18) 0.1083(16) Uani 1 1 d . . . . .
N144 N 0.54614(17) 0.82230(17) -0.09483(17) 0.1136(17) Uani 1 1 d . . . . .
H144 H 0.556574 0.836899 -0.105116 0.136 Uiso 1 1 calc R . . . .
N151 N 1.29124(17) 0.89118(14) 0.52397(17) 0.1099(16) Uani 1 1 d . . . . .
H151 H 1.294585 0.885697 0.502107 0.132 Uiso 1 1 calc R . . . .
N153 N 1.45763(17) 0.88049(12) 0.60815(16) 0.0999(15) Uani 1 1 d . . . . .
H153 H 1.445564 0.865559 0.590849 0.120 Uiso 1 1 calc R . . . .
N155 N 0.99468(17) 0.63880(12) 0.1779(2) 0.1091(16) Uani 1 1 d . . . . .
H155 H 1.002218 0.658493 0.188392 0.131 Uiso 1 1 calc R . . . .
N162 N 1.25422(14) 0.84827(13) 0.47008(19) 0.1020(15) Uani 1 1 d . . . . .
N171 N 1.39068(18) 0.85769(14) 0.60210(17) 0.1053(16) Uani 1 1 d . . . . .
H171 H 1.399210 0.853136 0.583567 0.126 Uiso 1 1 calc R . . . .
N173 N 0.69455(19) 0.94472(16) -0.04891(18) 0.1166(17) Uani 1 1 d . . . . .
H173 H 0.702802 0.957916 -0.062973 0.140 Uiso 1 1 calc R . . . .
N175 N 0.51713(16) 0.82611(13) 0.03976(16) 0.0997(15) Uani 1 1 d . . . . .
N176 N 1.52804(17) 0.95854(15) 0.5123(2) 0.1152(17) Uani 1 1 d . . . . .
N178 N 1.42262(16) 0.76360(13) 0.58275(19) 0.1049(16) Uani 1 1 d . . . . .
N181 N 0.73723(14) 0.86134(16) 0.01124(19) 0.1067(16) Uani 1 1 d . . . . .
N184 N 0.89541(19) 0.88618(15) 0.4445(2) 0.1024(16) Uani 1 1 d . . . . .
N189 N 1.54051(17) 0.92704(16) 0.4646(2) 0.1138(17) Uani 1 1 d . . . . .
N198 N 0.91444(19) 0.90650(18) 0.24716(15) 0.1091(17) Uani 1 1 d . . . . .
H198 H 0.903959 0.887064 0.245957 0.131 Uiso 1 1 calc R . . . .
N204 N 0.61692(16) 0.78053(17) 0.01273(19) 0.1077(16) Uani 1 1 d . . . . .
H204 H 0.603514 0.798304 0.009819 0.129 Uiso 1 1 calc R . . . .
N230 N 1.0265(2) 0.84763(19) 0.29405(17) 0.123(2) Uani 1 1 d . . . . .
N231 N 1.45491(19) 0.98135(13) 0.57775(17) 0.1121(17) Uani 1 1 d . . . . .
N235 N 0.47144(17) 0.96531(15) -0.03269(19) 0.1204(18) Uani 1 1 d . . . . .
N236 N 1.51206(18) 0.98677(15) 0.5593(2) 0.123(2) Uani 1 1 d . . . . .
H236 H 1.493035 0.974655 0.548906 0.148 Uiso 1 1 calc R . . . .
N238 N 0.63847(17) 0.8079(2) -0.0309(2) 0.1179(19) Uani 1 1 d . . . . .
N239 N 0.58562(16) 0.80427(19) -0.1387(2) 0.1205(19) Uani 1 1 d . . . . .
N245 N 1.31354(19) 0.91361(15) 0.5495(2) 0.1253(19) Uani 1 1 d . . . . .
H245 H 1.309588 0.920859 0.570390 0.150 Uiso 1 1 calc R . . . .
N250 N 0.55494(19) 1.01189(15) -0.06897(18) 0.1181(18) Uani 1 1 d . . . . .
N279 N 0.49254(18) 1.00695(15) -0.0614(2) 0.127(2) Uani 1 1 d . . . . .
H279 H 0.510924 0.993701 -0.053987 0.153 Uiso 1 1 calc R . . . .
N295 N 1.3990(2) 0.95482(16) 0.5623(2) 0.138(2) Uani 1 1 d . . . . .
N299 N 0.65575(18) 0.8398(3) -0.0737(3) 0.143(3) Uani 1 1 d . . . . .
H299 H 0.638830 0.853285 -0.073257 0.172 Uiso 1 1 calc R . . . .
N343 N 0.52640(18) 0.8874(2) -0.1143(2) 0.129(2) Uani 1 1 d . . . . .
N356 N 1.4466(3) 0.7909(2) 0.6597(2) 0.142(3) Uani 1 1 d . . . . .
N364 N 0.6114(3) 0.98491(18) -0.0565(2) 0.158(3) Uani 1 1 d . . . . .
N388 N 0.6360(3) 0.8969(3) -0.1243(2) 0.144(3) Uani 1 1 d . . . . .
N404 N 0.5708(3) 0.9290(2) -0.1385(2) 0.149(3) Uani 1 1 d . . . . .
H404 H 0.577884 0.909653 -0.126842 0.179 Uiso 1 1 calc R . . . .
N444 N 0.5897(3) 0.8487(3) -0.2005(2) 0.152(3) Uani 1 1 d . . . . .
C1 C 0.8319(3) 1.0197(3) 0.3370(4) 0.213(6) Uani 1 1 d . . . . .
H1A H 0.824534 0.996603 0.339370 0.319 Uiso 1 1 calc GR . . . .
H1B H 0.811496 1.034614 0.330201 0.319 Uiso 1 1 calc GR . . . .
H1C H 0.849373 1.026770 0.362158 0.319 Uiso 1 1 calc GR . . . .
C2 C 0.8415(4) 0.9676(3) -0.0340(4) 0.220(5) Uani 1 1 d . . . . .
H2A H 0.835325 0.944619 -0.029326 0.330 Uiso 1 1 calc GR . . . .
H2B H 0.833198 0.971950 -0.062464 0.330 Uiso 1 1 calc GR . . . .
H2C H 0.830504 0.983493 -0.021333 0.330 Uiso 1 1 calc GR . . . .
C3 C 0.8953(4) 0.9810(4) 0.0273(4) 0.264(8) Uani 1 1 d . . . . .
H3A H 0.897547 0.960510 0.043052 0.397 Uiso 1 1 calc GR . . . .
H3B H 0.878343 0.996112 0.032316 0.397 Uiso 1 1 calc GR . . . .
H3C H 0.918081 0.992167 0.034761 0.397 Uiso 1 1 calc GR . . . .
C5 C 1.7192(3) 0.9840(3) 0.4629(5) 0.230(6) Uani 1 1 d . . . . .
H5A H 1.719453 0.960472 0.455220 0.346 Uiso 1 1 calc GR . . . .
H5B H 1.743155 0.991474 0.477533 0.346 Uiso 1 1 calc GR . . . .
H5C H 1.709013 0.997875 0.439277 0.346 Uiso 1 1 calc GR . . . .
C6 C 1.1118(5) 1.0274(3) 0.1366(6) 0.313(11) Uani 1 1 d . . . . .
H6A H 1.109711 1.028138 0.108853 0.469 Uiso 1 1 calc GR . . . .
H6B H 1.122146 1.048450 0.149590 0.469 Uiso 1 1 calc GR . . . .
H6C H 1.088448 1.024623 0.138242 0.469 Uiso 1 1 calc GR . . . .
C7 C 0.6707(4) 0.6608(5) -0.0819(7) 0.258(8) Uani 1 1 d D . . . .
H7 H 0.693321 0.672535 -0.067849 0.309 Uiso 1 1 calc R . . . .
C8 C 0.9304(4) 0.6052(3) 0.3417(4) 0.243(7) Uani 1 1 d . . . . .
H8A H 0.912744 0.599350 0.353226 0.364 Uiso 1 1 calc GR . . . .
H8B H 0.940702 0.584587 0.335742 0.364 Uiso 1 1 calc GR . . . .
H8C H 0.919279 0.617919 0.317279 0.364 Uiso 1 1 calc GR . . . .
C9 C 0.6851(10) 0.9216(9) -0.1571(10) 0.385(7) Uani 1 1 d D U . . .
C10 C 0.2613(2) 0.9459(3) -0.0327(4) 0.213(6) Uani 1 1 d . . . . .
H10A H 0.239304 0.958519 -0.042767 0.319 Uiso 1 1 calc GR . . . .
H10B H 0.267777 0.942422 -0.004257 0.319 Uiso 1 1 calc GR . . . .
H10C H 0.258321 0.924108 -0.046051 0.319 Uiso 1 1 calc GR . . . .
C11 C 0.7761(6) 0.6052(5) -0.0675(5) 0.382(10) Uani 1 1 d . U . . .
H11A H 0.763295 0.623343 -0.060390 0.573 Uiso 1 1 calc GR . . . .
H11B H 0.760593 0.585842 -0.077048 0.573 Uiso 1 1 calc GR . . . .
H11C H 0.784381 0.612952 -0.088406 0.573 Uiso 1 1 calc GR . . . .
C12 C 1.1526(3) 0.9824(3) 0.1250(4) 0.206(5) Uani 1 1 d . U . . .
H12A H 1.176585 0.990768 0.131510 0.309 Uiso 1 1 calc GR . . . .
H12B H 1.138007 0.990517 0.098840 0.309 Uiso 1 1 calc GR . . . .
H12C H 1.152786 0.957814 0.125118 0.309 Uiso 1 1 calc GR . . . .
C14 C 1.3528(4) 0.8317(4) 0.7601(4) 0.242(6) Uani 1 1 d . . . . .
H14A H 1.356886 0.815036 0.742305 0.363 Uiso 1 1 calc GR . . . .
H14B H 1.347793 0.820302 0.781401 0.363 Uiso 1 1 calc GR . . . .
H14C H 1.373803 0.845719 0.771300 0.363 Uiso 1 1 calc GR . . . .
C15 C 1.6616(3) 0.9214(3) 0.5852(5) 0.242(7) Uani 1 1 d . . . . .
H15A H 1.649906 0.943125 0.577713 0.363 Uiso 1 1 calc GR . . . .
H15B H 1.683021 0.921077 0.578825 0.363 Uiso 1 1 calc GR . . . .
H15C H 1.667660 0.917917 0.613647 0.363 Uiso 1 1 calc GR . . . .
C16 C 0.6591(4) 0.7861(6) -0.1978(4) 0.203(6) Uani 1 1 d . . . . .
H16 H 0.676270 0.783149 -0.209646 0.243 Uiso 1 1 calc R . . . .
C17 C 0.7612(3) 1.0190(3) -0.0676(5) 0.216(6) Uani 1 1 d . . . . .
H17A H 0.770681 1.041673 -0.060492 0.324 Uiso 1 1 calc GR . . . .
H17B H 0.780068 1.003650 -0.067016 0.324 Uiso 1 1 calc GR . . . .
H17C H 0.750560 1.011441 -0.048597 0.324 Uiso 1 1 calc GR . . . .
C20 C 0.7447(4) 0.9395(3) 0.0760(4) 0.244(7) Uani 1 1 d . . . . .
H20A H 0.734194 0.928059 0.050573 0.366 Uiso 1 1 calc GR . . . .
H20B H 0.733571 0.961443 0.074883 0.366 Uiso 1 1 calc GR . . . .
H20C H 0.741139 0.925879 0.096828 0.366 Uiso 1 1 calc GR . . . .
C22 C 0.7405(5) 0.9247(5) -0.1637(7) 0.385(7) Uani 1 1 d D U . . .
H22A H 0.736284 0.904493 -0.180648 0.462 Uiso 1 1 calc R . . . .
H22B H 0.748274 0.916790 -0.135994 0.462 Uiso 1 1 calc R . . . .
C23 C 1.1473(3) 0.5840(3) 0.4988(5) 0.231(5) Uani 1 1 d D U . . .
H23A H 1.149997 0.583213 0.526774 0.346 Uiso 1 1 calc GR . . . .
H23B H 1.151067 0.561564 0.490015 0.346 Uiso 1 1 calc GR . . . .
H23C H 1.123605 0.591683 0.483226 0.346 Uiso 1 1 calc GR . . . .
C24 C 0.8284(7) 0.5531(5) 0.0840(5) 0.351(9) Uani 1 1 d . U . . .
H24A H 0.826171 0.576966 0.077062 0.526 Uiso 1 1 calc GR . . . .
H24B H 0.810076 0.540377 0.063931 0.526 Uiso 1 1 calc GR . . . .
H24C H 0.851456 0.544958 0.085433 0.526 Uiso 1 1 calc GR . . . .
C025 C 0.9433(2) 0.90531(18) 0.35477(17) 0.0966(19) Uani 1 1 d . . . . .
C25 C 1.3195(5) 0.8555(4) 0.7354(4) 0.220(6) Uani 1 1 d . . . . .
H25 H 1.321040 0.878566 0.746745 0.264 Uiso 1 1 calc R . . . .
C26 C 0.7717(5) 0.9445(6) -0.1690(6) 0.385(7) Uani 1 1 d D U . . .
H26 H 0.776533 0.965178 -0.152289 0.462 Uiso 1 1 calc R . . . .
C27 C 0.7500(5) 0.9544(5) -0.2141(6) 0.385(7) Uani 1 1 d D U . . .
H27A H 0.742325 0.977836 -0.215360 0.577 Uiso 1 1 calc GR . . . .
H27B H 0.729404 0.939786 -0.224446 0.577 Uiso 1 1 calc GR . . . .
H27C H 0.764861 0.951620 -0.229963 0.577 Uiso 1 1 calc GR . . . .
C028 C 0.9838(2) 0.90644(17) 0.37138(16) 0.0866(16) Uani 1 1 d . . . . .
C29 C 0.8086(5) 0.9229(5) -0.1595(6) 0.385(7) Uani 1 1 d D U . . .
H29A H 0.807925 0.910712 -0.183295 0.577 Uiso 1 1 calc GR . . . .
H29B H 0.811032 0.906842 -0.138221 0.577 Uiso 1 1 calc GR . . . .
H29C H 0.828567 0.938334 -0.151497 0.577 Uiso 1 1 calc GR . . . .
C033 C 0.90892(18) 0.80688(14) 0.06489(17) 0.0794(14) Uani 1 1 d . . . . .
C34 C 0.7983(5) 0.5743(4) 0.0008(5) 0.293(6) Uani 1 1 d . U . . .
H34A H 0.787029 0.589404 0.014016 0.440 Uiso 1 1 calc GR . . . .
H34B H 0.819126 0.564231 0.020373 0.440 Uiso 1 1 calc GR . . . .
H34C H 0.781884 0.556595 -0.012938 0.440 Uiso 1 1 calc GR . . . .
C037 C 1.04399(19) 0.88355(16) 0.12099(17) 0.0887(16) Uani 1 1 d . . . . .
C39 C 0.6674(5) 0.6346(5) -0.0507(7) 0.297(11) Uani 1 1 d . . . . .
H39A H 0.649692 0.642389 -0.040093 0.445 Uiso 1 1 calc GR . . . .
H39B H 0.690025 0.632461 -0.029138 0.445 Uiso 1 1 calc GR . . . .
H39C H 0.660376 0.612751 -0.063442 0.445 Uiso 1 1 calc GR . . . .
C42 C 1.2605(5) 0.7480(6) 0.2474(4) 0.351(15) Uani 1 1 d . . . . .
H42I H 1.253064 0.725895 0.234791 0.422 Uiso 1 1 calc R . . . .
H42J H 1.271592 0.760037 0.230954 0.422 Uiso 1 1 calc R . . . .
C043 C 1.03440(18) 0.86444(15) 0.39360(16) 0.0824(15) Uani 1 1 d . . . . .
C044 C 1.0252(2) 0.85245(14) 0.48174(19) 0.0887(17) Uani 1 1 d . . . . .
C44 C 1.4547(5) 1.0073(5) 0.7666(5) 0.295(7) Uani 1 1 d . U . . .
H44A H 1.464526 1.006489 0.795485 0.443 Uiso 1 1 calc GR . . . .
H44B H 1.461954 0.987268 0.755774 0.443 Uiso 1 1 calc GR . . . .
H44C H 1.429078 1.008034 0.757834 0.443 Uiso 1 1 calc GR . . . .
C045 C 1.00826(19) 0.8893(2) 0.19746(17) 0.0929(17) Uani 1 1 d . . . . .
C45 C 1.2655(3) 0.6706(4) 0.5050(6) 0.292(8) Uani 1 1 d . U . . .
H45C H 1.270608 0.691387 0.520457 0.437 Uiso 1 1 calc GR . . . .
H45D H 1.247993 0.657559 0.511638 0.437 Uiso 1 1 calc GR . . . .
H45E H 1.256418 0.676060 0.476813 0.437 Uiso 1 1 calc GR . . . .
C50 C 0.3747(5) 0.9127(4) -0.1961(5) 0.315(11) Uani 1 1 d . . . . .
H50A H 0.389661 0.894282 -0.198693 0.472 Uiso 1 1 calc GR . . . .
H50B H 0.356473 0.917130 -0.221788 0.472 Uiso 1 1 calc GR . . . .
H50C H 0.363645 0.906334 -0.177067 0.472 Uiso 1 1 calc GR . . . .
C054 C 0.9711(2) 0.94759(16) 0.45349(17) 0.0968(18) Uani 1 1 d . . . . .
C56 C 1.5043(6) 1.0561(6) 0.7830(5) 0.396(12) Uani 1 1 d . U . . .
H56C H 1.510125 1.044516 0.808427 0.593 Uiso 1 1 calc GR U . . .
H56D H 1.500539 1.080009 0.786551 0.593 Uiso 1 1 calc GR . . . .
H56E H 1.523528 1.053453 0.773094 0.593 Uiso 1 1 calc GR . . . .
C62 C 0.3775(5) 0.9790(4) -0.1992(7) 0.395(17) Uani 1 1 d . . . . .
H62A H 0.392930 0.997750 -0.199588 0.592 Uiso 1 1 calc GR . . . .
H62B H 0.362722 0.985431 -0.184161 0.592 Uiso 1 1 calc GR . . . .
H62C H 0.362699 0.973305 -0.226274 0.592 Uiso 1 1 calc GR . . . .
C064 C 1.0083(2) 0.94670(17) 0.46627(17) 0.0940(18) Uani 1 1 d . . . . .
C065 C 1.02660(19) 0.91616(14) 0.47764(16) 0.0903(17) Uani 1 1 d . . . . .
H065 H 1.051450 0.915256 0.487617 0.108 Uiso 1 1 calc R . . . .
C73 C 0.8273(7) 0.5158(4) 0.1268(6) 0.377(9) Uani 1 1 d . U . . .
H73A H 0.819012 0.504342 0.101200 0.565 Uiso 1 1 calc GR . . . .
H73B H 0.813099 0.508878 0.142279 0.565 Uiso 1 1 calc GR . . . .
H73C H 0.851895 0.509829 0.141033 0.565 Uiso 1 1 calc GR . . . .
C073 C 0.99703(18) 0.74108(15) 0.04335(18) 0.0869(16) Uani 1 1 d . . . . .
C074 C 1.0998(2) 0.91044(16) 0.1511(2) 0.1021(19) Uani 1 1 d . . . . .
C78 C 1.2844(5) 0.8370(7) 0.7318(8) 0.44(2) Uani 1 1 d . . . . .
H78A H 1.273890 0.847880 0.749268 0.666 Uiso 1 1 calc GR . . . .
H78B H 1.289351 0.813446 0.739550 0.666 Uiso 1 1 calc GR . . . .
H78C H 1.268025 0.838216 0.704511 0.666 Uiso 1 1 calc GR . . . .
C79 C 1.1941(5) 0.6159(3) 0.5411(5) 0.334(8) Uani 1 1 d D U . . .
H79A H 1.210791 0.634122 0.543392 0.502 Uiso 1 1 calc GR . . . .
H79B H 1.206730 0.595846 0.554484 0.502 Uiso 1 1 calc GR . . . .
H79C H 1.177221 0.622711 0.553303 0.502 Uiso 1 1 calc GR . . . .
C079 C 0.92460(19) 0.67477(15) 0.0994(2) 0.0916(17) Uani 1 1 d . . . . .
C080 C 0.95048(19) 0.84984(16) 0.08228(16) 0.0839(15) Uani 1 1 d . . . . .
C083 C 1.0055(2) 0.88640(14) 0.47327(16) 0.0860(16) Uani 1 1 d . . . . .
C084 C 0.9689(2) 0.76000(16) 0.01694(19) 0.0930(17) Uani 1 1 d . . . . .
C086 C 1.1169(2) 0.87782(17) 0.15288(19) 0.0989(18) Uani 1 1 d . . . . .
C087 C 0.9923(2) 0.73439(16) 0.4339(2) 0.0981(19) Uani 1 1 d . . . . .
C089 C 0.96883(17) 0.89010(16) 0.17930(16) 0.0864(16) Uani 1 1 d . . . . .
C090 C 0.49020(18) 0.83221(16) 0.0506(2) 0.0921(17) Uani 1 1 d . . . . .
C091 C 1.0039(2) 0.88665(19) 0.10410(18) 0.0967(18) Uani 1 1 d . . . . .
C092 C 1.0934(2) 0.84980(15) 0.13699(18) 0.0917(17) Uani 1 1 d . . . . .
C093 C 0.8920(2) 0.87396(19) 0.33903(18) 0.0969(18) Uani 1 1 d . . . . .
C100 C 0.9522(2) 0.91616(14) 0.45321(16) 0.0862(16) Uani 1 1 d . . . . .
C101 C 0.90331(19) 0.64703(16) 0.0779(2) 0.0989(18) Uani 1 1 d . . . . .
C102 C 0.89397(19) 0.8839(2) 0.14557(17) 0.0970(19) Uani 1 1 d . . . . .
C103 C 1.05580(19) 0.68581(16) 0.3694(2) 0.0967(18) Uani 1 1 d . . . . .
C109 C 1.07165(19) 0.81845(16) 0.40957(18) 0.0888(16) Uani 1 1 d . . . . .
C111 C 0.92412(19) 0.87474(16) 0.06718(17) 0.0906(16) Uani 1 1 d . . . . .
H111 H 0.929915 0.897895 0.068477 0.109 Uiso 1 1 calc R . . . .
C112 C 0.8671(2) 0.81931(18) 0.13785(17) 0.0927(17) Uani 1 1 d . . . . .
C113 C 0.4293(2) 0.90642(16) 0.0090(2) 0.1027(19) Uani 1 1 d . . . . .
C114 C 1.41735(18) 0.76541(16) 0.39234(18) 0.0922(17) Uani 1 1 d . . . . .
C115 C 0.8755(2) 0.8413(2) 0.33896(19) 0.1017(19) Uani 1 1 d . . . . .
C117 C 1.4614(2) 0.80280(18) 0.39464(18) 0.0964(18) Uani 1 1 d . . . . .
C119 C 0.9154(2) 0.91702(15) 0.44183(16) 0.0883(17) Uani 1 1 d . . . . .
C120 C 0.91465(17) 0.85460(18) 0.15879(16) 0.0830(15) Uani 1 1 d . . . . .
C123 C 0.5379(2) 0.79730(17) 0.0542(2) 0.1012(19) Uani 1 1 d . . . . .
C124 C 0.9467(2) 0.91932(18) 0.16471(17) 0.0954(18) Uani 1 1 d . . . . .
C126 C 1.0622(2) 0.84418(18) 0.3113(2) 0.0974(18) Uani 1 1 d . . . . .
C127 C 0.9531(2) 0.81977(17) -0.00631(19) 0.0933(17) Uani 1 1 d . . . . .
C132 C 1.0310(2) 0.9087(2) 0.30287(19) 0.109(2) Uani 1 1 d . . . . .
C133 C 1.01362(19) 0.79139(15) 0.46174(18) 0.0869(16) Uani 1 1 d . . . . .
C134 C 1.10924(19) 0.81637(17) 0.13702(19) 0.0962(17) Uani 1 1 d . . . . .
C135 C 0.88018(17) 0.82918(17) 0.04815(17) 0.0916(16) Uani 1 1 d . . . . .
H135 H 0.856781 0.821398 0.036481 0.110 Uiso 1 1 calc R . . . .
C136 C 1.0621(2) 0.88673(16) 0.41132(18) 0.0945(17) Uani 1 1 d . . . . .
H136 H 1.057902 0.910199 0.410841 0.113 Uiso 1 1 calc R . . . .
C137 C 1.0641(2) 0.91280(15) 0.13480(19) 0.0924(17) Uani 1 1 d . . . . .
H137 H 1.052884 0.933977 0.132793 0.111 Uiso 1 1 calc R . . . .
C145 C 1.0452(2) 0.77738(15) 0.48451(19) 0.0966(18) Uani 1 1 d . . . . .
H145 H 1.063083 0.791117 0.501887 0.116 Uiso 1 1 calc R . . . .
C146 C 1.43430(18) 0.75328(17) 0.5230(2) 0.0994(19) Uani 1 1 d . . . . .
C148 C 0.98643(19) 0.77012(14) 0.43503(18) 0.0871(16) Uani 1 1 d . . . . .
C149 C 1.48244(18) 0.79221(16) 0.5196(2) 0.0949(17) Uani 1 1 d . . . . .
C150 C 1.0466(2) 0.62251(16) 0.2337(2) 0.108(2) Uani 1 1 d . . . . .
C152 C 0.8519(2) 0.78262(19) 0.13153(19) 0.0946(18) Uani 1 1 d . . . . .
C154 C 1.0806(2) 0.9468(2) 0.2380(2) 0.1032(19) Uani 1 1 d . . . . .
C158 C 0.8717(2) 0.65476(18) 0.0442(2) 0.1079(19) Uani 1 1 d . U . . .
C159 C 1.09123(19) 0.72346(15) 0.4142(2) 0.0938(17) Uani 1 1 d . . . . .
C160 C 1.0164(2) 0.89044(17) 0.01430(18) 0.0965(17) Uani 1 1 d . . . . .
C163 C 1.1633(2) 0.89869(17) 0.2751(2) 0.111(2) Uani 1 1 d . . . . .
C164 C 1.50211(19) 0.87049(16) 0.5769(2) 0.0983(18) Uani 1 1 d . . . . .
C165 C 1.0992(2) 0.76024(17) 0.4274(2) 0.0992(18) Uani 1 1 d . . . . .
C166 C 0.9688(2) 0.85542(16) -0.00275(17) 0.0902(17) Uani 1 1 d . . . . .
C167 C 1.0084(2) 0.88008(19) 0.28923(19) 0.102(2) Uani 1 1 d . . . . .
C168 C 0.85606(19) 0.8788(2) 0.12655(18) 0.0999(19) Uani 1 1 d . . . . .
C169 C 0.9945(2) 0.91996(17) 0.0083(2) 0.107(2) Uani 1 1 d . . . . .
C170 C 1.38628(17) 0.75697(17) 0.4037(2) 0.0943(17) Uani 1 1 d . . . . .
C172 C 1.11974(19) 0.93937(18) 0.2583(2) 0.107(2) Uani 1 1 d . . . . .
C177 C 1.24389(19) 0.85121(17) 0.5024(2) 0.107(2) Uani 1 1 d . . . . .
C182 C 1.0148(2) 0.61161(19) 0.1976(2) 0.1074(19) Uani 1 1 d . . . . .
C183 C 1.53246(19) 0.88274(17) 0.5714(2) 0.0999(18) Uani 1 1 d . . . . .
H183 H 1.543037 0.902902 0.584095 0.120 Uiso 1 1 calc R . . . .
C186 C 0.5008(2) 0.78329(16) 0.09381(19) 0.0999(18) Uani 1 1 d . . . . .
H186 H 0.495231 0.769042 0.111758 0.120 Uiso 1 1 calc R . . . .
C187 C 0.8878(3) 0.9342(2) 0.32698(19) 0.110(2) Uani 1 1 d . . . . .
C188 C 0.9930(2) 0.70490(17) 0.0468(2) 0.0992(18) Uani 1 1 d . . . . .
C190 C 0.6719(7) 0.6531(7) -0.1231(9) 0.53(3) Uani 1 1 d D . . . .
H19A H 0.650123 0.660595 -0.143405 0.801 Uiso 1 1 calc GR . . . .
H19B H 0.674655 0.628822 -0.125713 0.801 Uiso 1 1 calc GR . . . .
H19C H 0.691811 0.664845 -0.126335 0.801 Uiso 1 1 calc GR . . . .
C191 C 1.49471(19) 0.77486(18) 0.4938(2) 0.1014(18) Uani 1 1 d . . . . .
H191 H 1.483121 0.754840 0.481885 0.122 Uiso 1 1 calc R . . . .
C192 C 1.0844(2) 0.87306(19) 0.32654(19) 0.1012(19) Uani 1 1 d . . . . .
C193 C 0.9502(3) 0.97786(15) 0.44153(19) 0.102(2) Uani 1 1 d . . . . .
H193 H 0.961656 0.998742 0.442300 0.122 Uiso 1 1 calc R . . . .
C194 C 1.1121(2) 0.80790(17) 0.3350(2) 0.1016(19) Uani 1 1 d . . . . .
C195 C 0.4447(2) 0.95104(17) -0.0216(2) 0.111(2) Uani 1 1 d . . . . .
C196 C 0.8777(2) 0.75075(18) 0.0466(2) 0.0932(17) Uani 1 1 d . . . . .
C197 C 0.9287(2) 0.76552(17) 0.3907(2) 0.0997(19) Uani 1 1 d . . . . .
C199 C 1.0773(2) 0.66747(16) 0.2723(2) 0.0996(18) Uani 1 1 d . . . . .
C200 C 0.48037(18) 0.81192(16) 0.0787(2) 0.1022(19) Uani 1 1 d . . . . .
H200 H 0.461131 0.817807 0.086288 0.123 Uiso 1 1 calc R . . . .
C202 C 0.9106(2) 0.91618(17) 0.14863(18) 0.0944(17) Uani 1 1 d . . . . .
H202 H 0.896658 0.935610 0.139462 0.113 Uiso 1 1 calc R . . . .
C203 C 0.93713(19) 0.74481(16) -0.00623(18) 0.0921(17) Uani 1 1 d . . . . .
H203 H 0.918588 0.757738 -0.023772 0.111 Uiso 1 1 calc R . . . .
C205 C 1.49902(18) 0.82448(18) 0.5365(2) 0.0975(18) Uani 1 1 d . . . . .
C206 C 1.47690(19) 0.78000(19) 0.37418(19) 0.0996(18) Uani 1 1 d . . . . .
C207 C 0.73006(18) 0.82635(18) 0.0613(2) 0.106(2) Uani 1 1 d . . . . .
C208 C 0.9605(2) 0.68995(17) 0.0227(2) 0.0983(18) Uani 1 1 d . . . . .
H208 H 0.957474 0.666420 0.024216 0.118 Uiso 1 1 calc R . . . .
C209 C 0.9065(2) 0.67766(17) 0.1913(2) 0.0976(18) Uani 1 1 d . . . . .
C210 C 1.0540(2) 0.89610(17) 0.0262(2) 0.105(2) Uani 1 1 d . . . . .
C211 C 1.0548(2) 0.73965(17) 0.0889(2) 0.109(2) Uani 1 1 d . . . . .
C212 C 0.71207(19) 0.80167(19) 0.1112(2) 0.109(2) Uani 1 1 d . . . . .
C213 C 1.10113(19) 0.83832(17) 0.4297(2) 0.1058(19) Uani 1 1 d . . . . .
H213 H 1.123529 0.828647 0.442733 0.127 Uiso 1 1 calc R . . . .
C214 C 1.3592(2) 0.84507(18) 0.5999(2) 0.108(2) Uani 1 1 d . . . . .
C215 C 0.9690(2) 0.8795(2) 0.27232(17) 0.0977(19) Uani 1 1 d . . . . .
C216 C 0.9145(3) 0.97698(18) 0.42918(19) 0.108(2) Uani 1 1 d . . . . .
H216 H 0.901795 0.997207 0.420433 0.130 Uiso 1 1 calc R . . . .
C217 C 0.84201(18) 0.8461(2) 0.12195(17) 0.0989(18) Uani 1 1 d . . . . .
H217 H 0.817694 0.841869 0.109256 0.119 Uiso 1 1 calc R . . . .
C218 C 1.0878(2) 0.75785(18) 0.1146(2) 0.1051(19) Uani 1 1 d . . . . .
C221 C 1.35534(18) 0.77753(16) 0.4492(2) 0.0915(16) Uani 1 1 d . . . . .
C222 C 0.8069(2) 0.78514(19) 0.20609(18) 0.105(2) Uani 1 1 d . . . . .
C223 C 1.0221(2) 0.68670(16) 0.0725(2) 0.0975(18) Uani 1 1 d . . . . .
C224 C 1.3412(2) 0.79726(17) 0.5023(2) 0.1010(18) Uani 1 1 d . . . . .
C225 C 0.4389(2) 0.87285(17) 0.0325(2) 0.1030(19) Uani 1 1 d . . . . .
C227 C 0.58250(18) 0.76278(19) 0.0528(2) 0.1030(19) Uani 1 1 d . . . . .
C228 C 0.5512(2) 0.74575(17) 0.0962(2) 0.1026(19) Uani 1 1 d . . . . .
C229 C 0.9638(2) 0.63973(15) 0.1435(2) 0.0972(18) Uani 1 1 d . . . . .
C233 C 0.5292(2) 0.77585(16) 0.0825(2) 0.1003(19) Uani 1 1 d . . . . .
C234 C 0.86246(18) 0.68796(17) 0.0338(2) 0.1004(18) Uani 1 1 d . . . . .
H234 H 0.841882 0.693589 0.012267 0.120 Uiso 1 1 calc R . . . .
C237 C 1.3686(2) 0.94754(17) 0.5725(3) 0.119(2) Uani 1 1 d . . . . .
C240 C 0.8772(2) 0.72385(18) 0.1557(2) 0.0975(18) Uani 1 1 d . . . . .
C241 C 0.9241(2) 0.93573(17) 0.34237(17) 0.101(2) Uani 1 1 d . . . . .
H241 H 0.935917 0.956582 0.344605 0.121 Uiso 1 1 calc R . . . .
C242 C 0.88881(19) 0.86374(16) 0.05006(17) 0.0925(17) Uani 1 1 d . . . . .
H242 H 0.870697 0.879833 0.039736 0.111 Uiso 1 1 calc R . . . .
C247 C 1.41312(18) 0.74680(16) 0.5488(2) 0.0987(18) Uani 1 1 d . . . . .
C248 C 1.0768(2) 0.65817(17) 0.3906(3) 0.113(2) Uani 1 1 d . . . . .
C249 C 0.8956(2) 0.94716(16) 0.42891(17) 0.0980(18) Uani 1 1 d . . . . .
H249 H 0.870783 0.947130 0.420504 0.118 Uiso 1 1 calc R . . . .
C251 C 1.5285(2) 0.83464(18) 0.5274(2) 0.1022(19) Uani 1 1 d . . . . .
C252 C 1.1033(3) 0.7144(2) 0.3082(3) 0.114(2) Uani 1 1 d . . . . .
C253 C 1.32475(19) 0.75675(16) 0.4364(2) 0.104(2) Uani 1 1 d . . . . .
H253 H 1.319257 0.743294 0.413367 0.125 Uiso 1 1 calc R . . . .
C254 C 1.0512(2) 0.74215(16) 0.4820(2) 0.1027(19) Uani 1 1 d . . . . .
H254 H 1.073324 0.733025 0.497394 0.123 Uiso 1 1 calc R . . . .
C256 C 1.1267(3) 0.7715(2) 0.3383(3) 0.122(2) Uani 1 1 d . . . . .
C257 C 0.9376(2) 0.63387(18) 0.2288(2) 0.109(2) Uani 1 1 d . . . . .
C258 C 0.3852(2) 0.95011(18) -0.0189(2) 0.108(2) Uani 1 1 d . . . . .
C259 C 1.1214(2) 0.86730(18) 0.3476(2) 0.107(2) Uani 1 1 d . . . . .
C260 C 1.4590(2) 0.74808(17) 0.36252(18) 0.0973(18) Uani 1 1 d . . . . .
C261 C 0.8948(2) 0.7824(2) 0.3651(2) 0.105(2) Uani 1 1 d . . . . .
C263 C 0.4995(2) 0.8159(2) -0.0649(2) 0.116(2) Uani 1 1 d . . . . .
H263 H 0.507673 0.794432 -0.054181 0.139 Uiso 1 1 calc R . . . .
C264 C 0.68779(18) 0.82726(19) 0.0976(2) 0.111(2) Uani 1 1 d . . . . .
C265 C 0.9445(2) 0.88266(19) -0.01253(18) 0.1033(19) Uani 1 1 d . . . . .
H265 H 0.920020 0.878447 -0.023607 0.124 Uiso 1 1 calc R . . . .
C267 C 0.80272(19) 0.8482(2) 0.20200(18) 0.1010(18) Uani 1 1 d . . . . .
C268 C 0.88577(19) 0.71368(16) 0.0575(2) 0.0946(17) Uani 1 1 d . . . . .
C269 C 0.5178(2) 0.83411(19) -0.0847(2) 0.108(2) Uani 1 1 d . . . . .
C270 C 1.0258(2) 0.72108(17) 0.4578(2) 0.105(2) Uani 1 1 d . . . . .
H270 H 1.030448 0.697790 0.457051 0.126 Uiso 1 1 calc R . . . .
C271 C 0.9335(2) 0.70894(18) -0.0026(2) 0.0997(19) Uani 1 1 d . . . . .
H271 H 0.912257 0.698248 -0.017821 0.120 Uiso 1 1 calc R . . . .
C272 C 1.0349(2) 0.96903(19) 0.3134(2) 0.117(2) Uani 1 1 d . . . . .
H27D H 1.054999 0.971302 0.304237 0.140 Uiso 1 1 calc R . . . .
H27E H 1.044076 0.967140 0.342524 0.140 Uiso 1 1 calc R . . . .
C273 C 0.8705(2) 0.9029(2) 0.32400(18) 0.0989(18) Uani 1 1 d . . . . .
C274 C 1.2634(2) 0.87695(19) 0.5322(3) 0.122(2) Uani 1 1 d . . . . .
C275 C 0.5323(2) 1.03749(19) -0.0854(2) 0.118(2) Uani 1 1 d . . . . .
C276 C 0.9568(2) 0.91497(18) -0.00575(19) 0.1011(19) Uani 1 1 d . . . . .
C277 C 0.7710(2) 0.7968(2) 0.19006(19) 0.109(2) Uani 1 1 d . . . . .
C280 C 1.42991(19) 0.74131(16) 0.37156(18) 0.0948(17) Uani 1 1 d . . . . .
H280 H 1.418058 0.720513 0.363983 0.114 Uiso 1 1 calc R . . . .
C281 C 0.71244(19) 0.77654(19) 0.1432(2) 0.110(2) Uani 1 1 d . . . . .
H281 H 0.700482 0.793283 0.154686 0.132 Uiso 1 1 calc R . . . .
C282 C 0.4117(2) 0.96666(17) -0.0303(2) 0.111(2) Uani 1 1 d . . . . .
C284 C 1.0965(2) 0.60833(18) 0.2883(3) 0.118(2) Uani 1 1 d . . . . .
C285 C 1.0695(2) 0.9279(2) 0.0347(2) 0.120(2) Uani 1 1 d . . . . .
H285 H 1.094250 0.930414 0.043918 0.145 Uiso 1 1 calc R . . . .
C286 C 1.52295(19) 0.82122(19) 0.3792(2) 0.110(2) Uani 1 1 d . . . . .
H286 H 1.543263 0.828417 0.374458 0.132 Uiso 1 1 calc R . . . .
C287 C 1.5617(2) 0.91897(19) 0.4451(3) 0.118(2) Uani 1 1 d . . . . .
C288 C 0.8499(2) 0.7045(2) 0.1293(2) 0.111(2) Uani 1 1 d . . . . .
H288 H 0.830976 0.714925 0.109234 0.133 Uiso 1 1 calc R . . . .
C289 C 0.77028(19) 0.8327(2) 0.18847(19) 0.1049(19) Uani 1 1 d . . . . .
H289 H 0.749039 0.845066 0.178806 0.126 Uiso 1 1 calc R . . . .
C290 C 0.5833(2) 0.7807(3) -0.1125(2) 0.117(2) Uani 1 1 d . . . . .
C291 C 0.9153(3) 0.61434(17) 0.0924(3) 0.119(2) Uani 1 1 d . . . . .
H291 H 0.902121 0.595328 0.079505 0.143 Uiso 1 1 calc R . . . .
C292 C 1.2381(2) 0.82548(18) 0.4416(2) 0.1029(19) Uani 1 1 d . . . . .
C293 C 1.1357(2) 0.8346(2) 0.3516(2) 0.114(2) Uani 1 1 d . . . . .
H293 H 1.159971 0.830724 0.364843 0.136 Uiso 1 1 calc R . . . .
C294 C 1.4432(2) 0.89065(16) 0.6368(2) 0.108(2) Uani 1 1 d . . . . .
C296 C 1.1712(2) 0.86192(19) 0.2736(2) 0.115(2) Uani 1 1 d . . . . .
C297 C 1.3412(2) 0.92400(18) 0.5416(2) 0.109(2) Uani 1 1 d . . . . .
C298 C 1.0625(2) 0.97674(16) 0.4756(2) 0.106(2) Uani 1 1 d . . . . .
H29D H 1.069127 0.958523 0.461041 0.127 Uiso 1 1 calc R . . . .
H29E H 1.074174 0.972524 0.504230 0.127 Uiso 1 1 calc R . . . .
C300 C 1.31105(18) 0.77706(18) 0.4916(2) 0.1034(19) Uani 1 1 d . . . . .
H300 H 1.296265 0.777322 0.506759 0.124 Uiso 1 1 calc R . . . .
C301 C 0.39427(19) 0.91890(17) 0.0014(2) 0.1060(19) Uani 1 1 d . . . . .
H301 H 0.377971 0.906833 0.009618 0.127 Uiso 1 1 calc R . . . .
C302 C 0.77249(19) 0.81089(19) 0.0261(2) 0.111(2) Uani 1 1 d . . . . .
H302 H 0.779342 0.790945 0.041206 0.133 Uiso 1 1 calc R . . . .
C303 C 1.1021(2) 0.64498(19) 0.2985(3) 0.117(2) Uani 1 1 d . . . . .
C304 C 1.5076(2) 0.7907(2) 0.36653(19) 0.110(2) Uani 1 1 d . . . . .
H304 H 1.517490 0.776254 0.352374 0.131 Uiso 1 1 calc R . . . .
C305 C 0.5654(2) 0.69652(17) 0.1381(2) 0.122(2) Uani 1 1 d . . . . .
H30A H 0.590247 0.703215 0.150417 0.146 Uiso 1 1 calc R . . . .
H30B H 0.563295 0.680131 0.116869 0.146 Uiso 1 1 calc R . . . .
C306 C 1.5467(2) 0.86586(17) 0.5482(2) 0.0996(18) Uani 1 1 d . . . . .
C307 C 1.5363(2) 0.98230(19) 0.5407(3) 0.117(2) Uani 1 1 d . . . . .
C308 C 0.4648(2) 0.99551(18) -0.0506(2) 0.119(2) Uani 1 1 d . . . . .
C309 C 0.73621(19) 0.80130(19) 0.0908(2) 0.111(2) Uani 1 1 d . . . . .
H309 H 0.754846 0.785605 0.096546 0.134 Uiso 1 1 calc R . . . .
C310 C 0.55907(19) 0.7895(3) -0.0900(2) 0.109(2) Uani 1 1 d . . . . .
C311 C 1.1450(2) 0.81173(18) 0.1531(2) 0.1060(19) Uani 1 1 d . . . . .
H311 H 1.155101 0.790251 0.153242 0.127 Uiso 1 1 calc R . . . .
C312 C 0.8112(2) 0.8850(2) 0.20462(19) 0.113(2) Uani 1 1 d . . . . .
C313 C 0.9695(2) 0.62307(19) 0.2648(3) 0.118(2) Uani 1 1 d . . . . .
C314 C 1.30336(18) 0.75703(17) 0.4590(3) 0.106(2) Uani 1 1 d . . . . .
H314 H 1.283172 0.743133 0.451638 0.128 Uiso 1 1 calc R . . . .
C315 C 0.9455(2) 0.97880(16) 0.1446(2) 0.119(2) Uani 1 1 d . . . . .
H31A H 0.928180 0.987428 0.155687 0.143 Uiso 1 1 calc R . . . .
H31B H 0.932715 0.971763 0.116972 0.143 Uiso 1 1 calc R . . . .
C316 C 1.4093(2) 0.87782(17) 0.6337(2) 0.1037(19) Uani 1 1 d . . . . .
C317 C 0.9139(3) 0.6095(2) 0.2050(3) 0.142(3) Uani 1 1 d . . . . .
H317 H 0.917561 0.586217 0.210494 0.170 Uiso 1 1 calc R . . . .
C318 C 0.74746(18) 0.83242(18) 0.0321(2) 0.1004(19) Uani 1 1 d . . . . .
C319 C 1.4262(2) 0.97524(17) 0.5884(2) 0.1038(19) Uani 1 1 d . . . . .
C320 C 0.7519(2) 0.86965(19) -0.0157(2) 0.1046(19) Uani 1 1 d . . . . .
C321 C 1.5065(2) 0.84162(19) 0.4002(2) 0.114(2) Uani 1 1 d . . . . .
C322 C 1.3398(2) 0.82317(19) 0.5649(3) 0.113(2) Uani 1 1 d . . . . .
C323 C 1.5503(2) 0.95197(18) 0.4921(3) 0.107(2) Uani 1 1 d . . . . .
C324 C 1.54178(19) 0.81538(19) 0.5016(2) 0.107(2) Uani 1 1 d . . . . .
H324 H 1.561973 0.822598 0.496547 0.128 Uiso 1 1 calc R . . . .
C326 C 0.9320(3) 0.72929(19) 0.3892(2) 0.112(2) Uani 1 1 d . . . . .
H326 H 0.912346 0.715989 0.374619 0.135 Uiso 1 1 calc R . . . .
C327 C 1.0528(2) 0.70307(16) 0.0929(2) 0.118(2) Uani 1 1 d . . . . .
H327 H 1.072544 0.690882 0.109419 0.142 Uiso 1 1 calc R . . . .
C328 C 0.32527(19) 0.94635(18) -0.0216(3) 0.123(2) Uani 1 1 d . . . . .
H32A H 0.330668 0.944473 0.007220 0.148 Uiso 1 1 calc R . . . .
H32B H 0.322886 0.923435 -0.032831 0.148 Uiso 1 1 calc R . . . .
C329 C 0.6324(2) 1.0375(2) -0.0967(2) 0.116(2) Uani 1 1 d . . . . .
H329 H 0.640313 1.055244 -0.109007 0.140 Uiso 1 1 calc R . . . .
C330 C 1.1535(2) 0.87226(19) 0.1703(2) 0.111(2) Uani 1 1 d . . . . .
H330 H 1.168942 0.890239 0.182059 0.133 Uiso 1 1 calc R . . . .
C331 C 1.25131(18) 0.82314(16) 0.4098(2) 0.109(2) Uani 1 1 d . . . . .
C332 C 1.4878(2) 0.89117(19) 0.6045(2) 0.107(2) Uani 1 1 d . . . . .
C334 C 1.0676(2) 0.90508(18) 0.3219(2) 0.1022(19) Uani 1 1 d . . . . .
H334 H 1.081396 0.924468 0.331924 0.123 Uiso 1 1 calc R . . . .
C335 C 0.5862(2) 1.01173(18) -0.0732(2) 0.115(2) Uani 1 1 d . . . . .
C336 C 1.0956(2) 0.87422(17) 0.4295(2) 0.1015(18) Uani 1 1 d . . . . .
H336 H 1.114636 0.888950 0.441718 0.122 Uiso 1 1 calc R . . . .
C337 C 1.4224(2) 0.98875(19) 0.6229(3) 0.124(2) Uani 1 1 d . . . . .
C338 C 0.9453(2) 0.60968(16) 0.1245(3) 0.107(2) Uani 1 1 d . . . . .
H338 H 0.953618 0.587884 0.133784 0.129 Uiso 1 1 calc R . . . .
C339 C 0.5775(2) 0.73991(18) 0.0806(2) 0.107(2) Uani 1 1 d . . . . .
H339 H 0.592045 0.720663 0.088455 0.129 Uiso 1 1 calc R . . . .
C340 C 1.5243(2) 0.78617(19) 0.4844(2) 0.1051(19) Uani 1 1 d . . . . .
H340 H 1.531909 0.773725 0.466622 0.126 Uiso 1 1 calc R . . . .
C341 C 1.0683(2) 0.59780(17) 0.2559(2) 0.107(2) Uani 1 1 d . . . . .
H341 H 1.064131 0.574723 0.249343 0.129 Uiso 1 1 calc R . . . .
C342 C 1.3850(2) 0.72212(18) 0.5362(3) 0.121(2) Uani 1 1 d . . . . .
H342 H 1.380789 0.709144 0.512987 0.145 Uiso 1 1 calc R . . . .
C344 C 0.8809(2) 0.65587(19) 0.1669(3) 0.115(2) Uani 1 1 d . . . . .
C345 C 0.8854(3) 0.6208(2) 0.1736(3) 0.146(3) Uani 1 1 d . U . . .
C346 C 0.7393(2) 0.7742(2) 0.1785(3) 0.124(2) Uani 1 1 d . . . . .
H346 H 0.751371 0.757244 0.167365 0.149 Uiso 1 1 calc R . . . .
C347 C 1.0182(2) 0.65013(16) 0.3208(2) 0.1012(19) Uani 1 1 d . . . . .
C348 C 0.7786(2) 0.8505(2) -0.0245(2) 0.131(3) Uani 1 1 d . . . . .
H348 H 0.789192 0.857589 -0.042591 0.157 Uiso 1 1 calc R . . . .
C349 C 1.1663(2) 0.8403(2) 0.1697(2) 0.127(2) Uani 1 1 d . . . . .
H349 H 1.190923 0.837109 0.181059 0.152 Uiso 1 1 calc R . . . .
C350 C 0.5061(2) 0.8685(2) -0.0992(2) 0.123(2) Uani 1 1 d . . . . .
C351 C 0.8547(2) 0.9267(3) 0.2191(2) 0.117(2) Uani 1 1 d . . . . .
C352 C 1.6054(2) 0.9613(2) 0.4797(3) 0.129(3) Uani 1 1 d . . . . .
C354 C 0.9634(3) 0.71465(18) 0.4088(2) 0.111(2) Uani 1 1 d . . . . .
C355 C 1.0460(2) 0.63186(17) 0.0990(2) 0.122(2) Uani 1 1 d . . . . .
H35A H 1.052853 0.639880 0.126561 0.146 Uiso 1 1 calc R . . . .
H35B H 1.066473 0.633931 0.090606 0.146 Uiso 1 1 calc R . . . .
C357 C 0.4729(2) 0.8802(2) -0.0965(3) 0.128(2) Uani 1 1 d . . . . .
C358 C 0.9793(2) 1.00041(16) 0.3145(2) 0.123(2) Uani 1 1 d . . . . .
H35C H 0.965535 1.021075 0.306554 0.185 Uiso 1 1 calc GR . . . .
H35D H 0.988528 0.998763 0.343326 0.185 Uiso 1 1 calc GR . . . .
H35E H 0.964283 0.980993 0.303387 0.185 Uiso 1 1 calc GR . . . .
C360 C 1.0652(3) 0.62555(18) 0.3737(3) 0.136(3) Uani 1 1 d . . . . .
H360 H 1.077667 0.606208 0.386554 0.163 Uiso 1 1 calc R . . . .
C361 C 1.3917(3) 0.9810(2) 0.6318(3) 0.136(3) Uani 1 1 d . . . . .
H361 H 1.389511 0.990237 0.654888 0.163 Uiso 1 1 calc R . . . .
C362 C 0.8948(3) 0.9356(3) 0.2338(2) 0.125(3) Uani 1 1 d . . . . .
C363 C 1.1060(2) 0.6656(2) 0.4261(3) 0.127(3) Uani 1 1 d . . . . .
C365 C 1.5828(2) 0.9702(2) 0.5010(3) 0.121(2) Uani 1 1 d . . . . .
C367 C 0.7399(3) 0.9035(2) -0.0372(2) 0.121(2) Uani 1 1 d . . . . .
C368 C 1.4569(2) 0.6957(2) 0.3259(2) 0.131(3) Uani 1 1 d . . . . .
H36A H 1.432710 0.700289 0.307809 0.158 Uiso 1 1 calc R . . . .
H36B H 1.455952 0.680673 0.347244 0.158 Uiso 1 1 calc R . . . .
C369 C 0.4068(2) 0.99958(19) -0.0508(2) 0.125(2) Uani 1 1 d . . . . .
H369 H 0.384898 1.010706 -0.057638 0.150 Uiso 1 1 calc R . . . .
C370 C 0.8334(3) 0.8995(3) 0.3072(2) 0.125(2) Uani 1 1 d . . . . .
H370 H 0.819054 0.918562 0.297412 0.150 Uiso 1 1 calc R . . . .
C371 C 1.1924(2) 0.92765(18) 0.4024(3) 0.118(2) Uani 1 1 d . . . . .
H371 H 1.183150 0.944408 0.380576 0.142 Uiso 1 1 calc R . . . .
C372 C 1.0107(3) 0.95329(17) 0.0151(2) 0.121(2) Uani 1 1 d . . . . .
H372 H 0.996208 0.972635 0.010015 0.145 Uiso 1 1 calc R . . . .
C373 C 0.7994(2) 0.90453(19) 0.0946(2) 0.124(2) Uani 1 1 d . . . . .
H37C H 0.788553 0.893254 0.111711 0.148 Uiso 1 1 calc R . . . .
H37D H 0.794034 0.891589 0.069780 0.148 Uiso 1 1 calc R . . . .
C374 C 1.4027(2) 0.75851(18) 0.6061(3) 0.109(2) Uani 1 1 d . . . . .
C375 C 1.3960(2) 0.8855(2) 0.6663(2) 0.119(2) Uani 1 1 d . . . . .
C376 C 1.1903(2) 0.9243(2) 0.2917(3) 0.141(3) Uani 1 1 d . . . . .
H376 H 1.214373 0.918558 0.302568 0.169 Uiso 1 1 calc R . . . .
C377 C 0.5412(3) 1.06523(18) -0.1060(2) 0.116(2) Uani 1 1 d . . . . .
H377 H 0.524982 1.082759 -0.117127 0.139 Uiso 1 1 calc R . . . .
C378 C 0.5633(2) 1.12119(18) -0.1431(2) 0.130(3) Uani 1 1 d . . . . .
H37A H 0.553185 1.129393 -0.123722 0.156 Uiso 1 1 calc R . . . .
H37B H 0.543954 1.115192 -0.167794 0.156 Uiso 1 1 calc R . . . .
C379 C 1.0744(2) 1.01061(17) 0.4648(2) 0.117(2) Uani 1 1 d . . . . .
H379 H 1.065183 1.028672 0.477719 0.141 Uiso 1 1 calc R . . . .
C380 C 1.11431(18) 0.69843(18) 0.4380(2) 0.107(2) Uani 1 1 d . . . . .
H380 H 1.134038 0.704042 0.460593 0.129 Uiso 1 1 calc R . . . .
C381 C 1.2593(3) 0.7861(2) 0.3146(3) 0.145(3) Uani 1 1 d . . . . .
H381 H 1.248154 0.767303 0.324233 0.175 Uiso 1 1 calc R . . . .
C383 C 0.6118(2) 0.7551(2) 0.0349(3) 0.116(2) Uani 1 1 d . . . . .
C384 C 1.1445(2) 0.9657(2) 0.2737(3) 0.134(3) Uani 1 1 d . . . . .
H384 H 1.137168 0.988486 0.272031 0.161 Uiso 1 1 calc R . . . .
C385 C 0.8513(2) 0.6711(3) 0.1334(3) 0.125(3) Uani 1 1 d . . . . .
H385 H 0.833941 0.657223 0.115432 0.150 Uiso 1 1 calc R . . . .
C386 C 0.4964(3) 1.0361(2) -0.0820(2) 0.126(2) Uani 1 1 d . . . . .
C387 C 0.4325(2) 1.0137(2) -0.0597(2) 0.122(2) Uani 1 1 d . . . . .
H387 H 0.429610 1.035193 -0.071665 0.146 Uiso 1 1 calc R . . . .
C389 C 0.8388(2) 0.8378(2) 0.3216(2) 0.123(2) Uani 1 1 d . . . . .
H389 H 0.827824 0.816683 0.320634 0.147 Uiso 1 1 calc R . . . .
C390 C 0.6547(2) 1.00937(19) -0.0811(2) 0.113(2) Uani 1 1 d . . . . .
C392 C 1.6017(2) 0.89658(19) 0.5684(3) 0.135(3) Uani 1 1 d . . . . .
H39D H 1.604452 0.891115 0.595992 0.162 Uiso 1 1 calc R . . . .
H39E H 1.592880 0.919875 0.562738 0.162 Uiso 1 1 calc R . . . .
C393 C 0.9721(3) 1.00664(18) 0.1455(3) 0.136(3) Uani 1 1 d . . . . .
H393 H 0.985032 1.013456 0.173426 0.163 Uiso 1 1 calc R . . . .
C394 C 1.2009(2) 0.8082(2) 0.4788(3) 0.125(2) Uani 1 1 d . . . . .
H394 H 1.182984 0.794411 0.481594 0.150 Uiso 1 1 calc R . . . .
C395 C 1.2632(3) 0.8062(2) 0.3517(3) 0.126(3) Uani 1 1 d . . . . .
C396 C 1.5516(3) 0.8900(2) 0.4157(3) 0.137(3) Uani 1 1 d . . . . .
C397 C 0.5985(3) 1.03934(19) -0.0941(2) 0.117(2) Uani 1 1 d . . . . .
C398 C 1.3717(3) 0.7372(2) 0.5949(3) 0.127(2) Uani 1 1 d . . . . .
C399 C 1.2109(2) 0.8048(2) 0.4452(3) 0.126(3) Uani 1 1 d . . . . .
H399 H 1.199576 0.788849 0.425296 0.151 Uiso 1 1 calc R . . . .
C400 C 1.1780(2) 0.89315(17) 0.3852(2) 0.121(2) Uani 1 1 d . . . . .
H40A H 1.190285 0.885131 0.367760 0.145 Uiso 1 1 calc R . . . .
H40B H 1.181982 0.876700 0.406861 0.145 Uiso 1 1 calc R . . . .
C401 C 1.4122(3) 0.7746(2) 0.6453(3) 0.128(3) Uani 1 1 d . . . . .
C402 C 1.0467(3) 0.95716(19) 0.0289(3) 0.128(3) Uani 1 1 d . . . . .
H402 H 1.056564 0.978958 0.034660 0.153 Uiso 1 1 calc R . . . .
C406 C 1.2173(2) 0.8317(2) 0.5071(3) 0.121(2) Uani 1 1 d . . . . .
H406 H 1.210631 0.834491 0.529488 0.145 Uiso 1 1 calc R . . . .
C408 C 0.7872(2) 0.8190(2) -0.0024(3) 0.120(2) Uani 1 1 d . . . . .
H408 H 0.803142 0.803859 -0.007311 0.144 Uiso 1 1 calc R . . . .
C409 C 0.5737(3) 1.06547(17) -0.1090(2) 0.114(2) Uani 1 1 d . . . . .
C410 C 1.2414(2) 0.8021(2) 0.3755(3) 0.127(2) Uani 1 1 d . . . . .
H410 H 1.222305 0.786815 0.368966 0.152 Uiso 1 1 calc R . . . .
C411 C 0.4548(2) 0.8601(3) -0.0763(3) 0.129(3) Uani 1 1 d . . . . .
H411 H 0.433792 0.868062 -0.073723 0.155 Uiso 1 1 calc R . . . .
C412 C 1.3649(3) 0.9603(2) 0.6079(2) 0.118(2) Uani 1 1 d . . . . .
C413 C 1.5115(3) 1.0058(2) 0.5901(3) 0.127(3) Uani 1 1 d . . . . .
C414 C 1.4625(2) 0.91299(19) 0.6691(2) 0.124(2) Uani 1 1 d . . . . .
H414 H 1.484038 0.922880 0.670286 0.149 Uiso 1 1 calc R . . . .
C415 C 0.6438(2) 0.9831(2) -0.0606(3) 0.122(2) Uani 1 1 d . . . . .
C416 C 0.6643(3) 0.9519(2) -0.0415(3) 0.130(3) Uani 1 1 d . . . . .
C418 C 0.6128(3) 0.8190(4) -0.1874(3) 0.147(3) Uani 1 1 d . . . . .
C419 C 1.4803(2) 1.0005(2) 0.6020(3) 0.122(2) Uani 1 1 d . . . . .
C420 C 1.5687(2) 1.00188(19) 0.5506(3) 0.129(3) Uani 1 1 d . . . . .
H420 H 1.574179 1.018650 0.570504 0.155 Uiso 1 1 calc R . . . .
C421 C 1.1776(3) 0.9373(2) 0.4347(3) 0.179(4) Uani 1 1 d . . . . .
H42A H 1.152781 0.943130 0.422378 0.268 Uiso 1 1 calc GR . . . .
H42B H 1.190562 0.956658 0.449496 0.268 Uiso 1 1 calc GR . . . .
H42C H 1.180162 0.918307 0.452629 0.268 Uiso 1 1 calc GR . . . .
C422 C 0.6577(2) 0.8376(2) 0.1131(3) 0.137(3) Uani 1 1 d . . . . .
H42D H 0.652046 0.861371 0.107458 0.206 Uiso 1 1 calc GR . . . .
H42E H 0.665535 0.833846 0.141694 0.206 Uiso 1 1 calc GR . . . .
H42F H 0.636858 0.823950 0.099939 0.206 Uiso 1 1 calc GR . . . .
C423 C 0.8808(3) 0.9957(2) 0.3140(2) 0.145(3) Uani 1 1 d . . . . .
H42K H 0.892574 0.996834 0.294374 0.174 Uiso 1 1 calc R . . . .
H42L H 0.898096 1.000914 0.340368 0.174 Uiso 1 1 calc R . . . .
C424 C 0.6411(2) 0.7810(3) -0.0056(3) 0.127(3) Uani 1 1 d . . . . .
C425 C 0.8989(3) 0.9399(2) -0.0218(3) 0.137(3) Uani 1 1 d . . . . .
H42G H 0.893804 0.922184 -0.005444 0.165 Uiso 1 1 calc R . . . .
H42H H 0.888460 0.932933 -0.049805 0.165 Uiso 1 1 calc R . . . .
C426 C 1.1992(3) 0.8088(2) 0.2750(2) 0.123(2) Uani 1 1 d . . . . .
C427 C 1.0581(3) 1.01581(18) 0.4192(2) 0.138(3) Uani 1 1 d . . . . .
H42M H 1.067275 1.036579 0.412059 0.207 Uiso 1 1 calc GR . . . .
H42N H 1.032566 1.017348 0.411134 0.207 Uiso 1 1 calc GR . . . .
H42O H 1.064292 0.996769 0.405845 0.207 Uiso 1 1 calc GR . . . .
C429 C 1.4802(3) 1.0147(2) 0.6375(3) 0.149(3) Uani 1 1 d . . . . .
H429 H 1.499425 1.027834 0.653386 0.179 Uiso 1 1 calc R . . . .
C430 C 0.5518(3) 0.68060(19) 0.1700(3) 0.140(3) Uani 1 1 d . . . . .
H430 H 0.526213 0.675638 0.157323 0.168 Uiso 1 1 calc R . . . .
C431 C 1.2889(2) 0.8296(2) 0.3671(3) 0.122(2) Uani 1 1 d . . . . .
C432 C 0.8200(2) 0.7494(2) 0.2105(2) 0.126(2) Uani 1 1 d . . . . .
H43A H 0.844849 0.749134 0.213676 0.189 Uiso 1 1 calc GR . . . .
H43B H 0.806554 0.736498 0.186999 0.189 Uiso 1 1 calc GR . . . .
H43C H 0.817054 0.739271 0.233832 0.189 Uiso 1 1 calc GR . . . .
C433 C 1.1098(3) 0.97126(18) 0.1563(3) 0.163(3) Uani 1 1 d D U . . .
H43D H 1.091987 0.971588 0.129372 0.196 Uiso 1 1 calc R . . . .
H43E H 1.098000 0.977959 0.174807 0.196 Uiso 1 1 calc R . . . .
C435 C 0.9956(2) 1.0093(2) 0.2552(3) 0.141(3) Uani 1 1 d . . . . .
H43F H 1.015301 1.009863 0.245797 0.211 Uiso 1 1 calc GR . . . .
H43G H 0.984005 1.031308 0.250865 0.211 Uiso 1 1 calc GR . . . .
H43H H 0.978765 0.992134 0.240692 0.211 Uiso 1 1 calc GR . . . .
C436 C 0.6016(2) 0.7507(3) -0.1045(3) 0.130(3) Uani 1 1 d . . . . .
H436 H 0.597820 0.735141 -0.086460 0.156 Uiso 1 1 calc R . . . .
C437 C 1.1642(2) 0.80016(19) 0.2585(2) 0.119(2) Uani 1 1 d . . . . .
C438 C 1.2029(2) 0.8458(2) 0.2836(2) 0.130(3) Uani 1 1 d . . . . .
H438 H 1.224793 0.856807 0.294692 0.156 Uiso 1 1 calc R . . . .
C439 C 0.6611(3) 0.8110(3) -0.0492(3) 0.128(3) Uani 1 1 d . . . . .
C440 C 1.3639(2) 0.7182(2) 0.5601(3) 0.124(2) Uani 1 1 d . . . . .
C441 C 1.3435(2) 0.8509(2) 0.6292(3) 0.132(3) Uani 1 1 d . . . . .
H441 H 1.321233 0.841894 0.626491 0.158 Uiso 1 1 calc R . . . .
C442 C 0.8184(2) 0.8678(3) 0.3053(2) 0.132(3) Uani 1 1 d . . . . .
H442 H 0.793776 0.865624 0.292776 0.158 Uiso 1 1 calc R . . . .
C443 C 0.6082(3) 0.7972(3) -0.1592(3) 0.138(3) Uani 1 1 d . . . . .
C445 C 1.1294(2) 0.6937(3) 0.3369(3) 0.135(3) Uani 1 1 d . . . . .
H445 H 1.147000 0.703350 0.359122 0.162 Uiso 1 1 calc R . . . .
C446 C 0.8310(3) 0.9538(2) 0.2097(2) 0.142(3) Uani 1 1 d . . . . .
H446 H 0.837771 0.976681 0.211740 0.171 Uiso 1 1 calc R . . . .
C447 C 0.7948(3) 0.9424(3) 0.1966(2) 0.135(3) Uani 1 1 d . . . . .
H447 H 0.776837 0.958890 0.189361 0.162 Uiso 1 1 calc R . . . .
C448 C 0.4684(2) 0.8297(2) -0.0611(2) 0.121(2) Uani 1 1 d . . . . .
H448 H 0.456686 0.817100 -0.047232 0.146 Uiso 1 1 calc R . . . .
C450 C 1.1276(2) 0.6581(2) 0.3305(3) 0.127(2) Uani 1 1 d . . . . .
H450 H 1.144261 0.643765 0.348579 0.152 Uiso 1 1 calc R . . . .
C451 C 1.0370(2) 0.62166(17) 0.3398(3) 0.123(2) Uani 1 1 d . . . . .
H451 H 1.030130 0.599930 0.329087 0.147 Uiso 1 1 calc R . . . .
C452 C 0.2911(2) 0.9662(2) -0.0409(3) 0.141(3) Uani 1 1 d . . . . .
H452 H 0.293010 0.989593 -0.030203 0.169 Uiso 1 1 calc R . . . .
C455 C 0.6695(2) 0.7566(2) 0.0000(3) 0.130(3) Uani 1 1 d . . . . .
H455 H 0.671800 0.737772 0.016768 0.156 Uiso 1 1 calc R . . . .
C456 C 0.7855(2) 0.9110(3) 0.1942(2) 0.122(2) Uani 1 1 d . . . . .
H456 H 0.761354 0.905301 0.185485 0.147 Uiso 1 1 calc R . . . .
C457 C 1.4513(3) 1.0093(3) 0.6492(3) 0.161(3) Uani 1 1 d . U . . .
C459 C 0.6996(2) 1.0323(2) -0.1041(3) 0.132(3) Uani 1 1 d . . . . .
H45A H 0.703467 1.053479 -0.088812 0.159 Uiso 1 1 calc R . . . .
H45B H 0.682180 1.036534 -0.130787 0.159 Uiso 1 1 calc R . . . .
C460 C 1.3630(3) 0.8708(2) 0.6623(3) 0.130(2) Uani 1 1 d . . . . .
C461 C 1.1792(3) 0.9571(2) 0.2910(3) 0.159(3) Uani 1 1 d . . . . .
H461 H 1.195929 0.974154 0.302660 0.190 Uiso 1 1 calc R . . . .
C462 C 1.4160(3) 0.9063(2) 0.6977(2) 0.131(3) Uani 1 1 d . . . . .
H462 H 1.407446 0.911300 0.718311 0.157 Uiso 1 1 calc R . . . .
C463 C 1.5952(2) 0.9353(2) 0.4494(3) 0.131(3) Uani 1 1 d . . . . .
H463 H 1.608857 0.929536 0.433856 0.157 Uiso 1 1 calc R . . . .
C464 C 0.6731(4) 0.8495(4) -0.0974(4) 0.158(4) Uani 1 1 d . . . . .
C465 C 0.4610(3) 0.9123(3) -0.1141(3) 0.154(3) Uani 1 1 d . . . . .
C466 C 0.9426(3) 0.65941(18) 0.3810(3) 0.143(3) Uani 1 1 d . . . . .
H46C H 0.929920 0.671338 0.356003 0.172 Uiso 1 1 calc R . . . .
H46D H 0.925594 0.653088 0.393578 0.172 Uiso 1 1 calc R . . . .
C467 C 1.4479(3) 0.9195(2) 0.6993(3) 0.137(3) Uani 1 1 d . . . . .
H467 H 1.460527 0.933388 0.720939 0.165 Uiso 1 1 calc R . . . .
C468 C 1.1145(3) 0.5506(2) 0.3103(3) 0.151(3) Uani 1 1 d . . . . .
H46A H 1.114913 0.543650 0.284222 0.182 Uiso 1 1 calc R . . . .
H46B H 1.091630 0.544300 0.312053 0.182 Uiso 1 1 calc R . . . .
C471 C 0.6903(3) 0.7880(4) -0.0440(4) 0.156(4) Uani 1 1 d . . . . .
H471 H 0.706818 0.791057 -0.056748 0.188 Uiso 1 1 calc R . . . .
C472 C 1.6603(2) 0.9690(2) 0.4692(3) 0.143(3) Uani 1 1 d . . . . .
H47D H 1.649913 0.975912 0.441199 0.172 Uiso 1 1 calc R . . . .
H47E H 1.664049 0.944364 0.470011 0.172 Uiso 1 1 calc R . . . .
C476 C 1.5911(2) 0.99546(18) 0.5305(3) 0.124(3) Uani 1 1 d . . . . .
H476 H 1.612067 1.008010 0.536339 0.149 Uiso 1 1 calc R . . . .
C477 C 0.5620(3) 1.1797(2) -0.1677(3) 0.157(3) Uani 1 1 d . . . . .
H47A H 0.542216 1.173131 -0.191206 0.235 Uiso 1 1 calc GR . . . .
H47B H 0.575357 1.197552 -0.174677 0.235 Uiso 1 1 calc GR . . . .
H47C H 0.553289 1.187953 -0.147436 0.235 Uiso 1 1 calc GR . . . .
C478 C 1.1526(3) 0.6431(2) 0.4840(4) 0.200(4) Uani 1 1 d D U . . .
H47F H 1.143177 0.649130 0.504889 0.239 Uiso 1 1 calc R . . . .
H47G H 1.168480 0.661179 0.481918 0.239 Uiso 1 1 calc R . . . .
C481 C 1.2283(3) 0.7665(2) 0.2434(3) 0.150(3) Uani 1 1 d . . . . .
H48A H 1.208816 0.750213 0.238076 0.181 Uiso 1 1 calc R . . . .
H48B H 1.222657 0.781602 0.220292 0.181 Uiso 1 1 calc R . . . .
C482 C 1.6967(3) 0.9876(2) 0.4897(4) 0.172(4) Uani 1 1 d . . . . .
H482 H 1.691820 1.011954 0.491795 0.206 Uiso 1 1 calc R . . . .
C484 C 0.6300(2) 0.7664(4) -0.1509(3) 0.140(3) Uani 1 1 d . . . . .
C485 C 0.6274(5) 0.9284(5) -0.1466(3) 0.191(6) Uani 1 1 d . . . . .
C487 C 0.9235(2) 0.7707(2) 0.2701(3) 0.144(3) Uani 1 1 d . . . . .
H48C H 0.907663 0.761400 0.245152 0.216 Uiso 1 1 calc GR . . . .
H48D H 0.934723 0.790978 0.264919 0.216 Uiso 1 1 calc GR . . . .
H48E H 0.910189 0.776276 0.287096 0.216 Uiso 1 1 calc GR . . . .
C490 C 0.8212(3) 0.6338(3) -0.0121(3) 0.175(3) Uani 1 1 d . U . . .
H49A H 0.828009 0.647427 -0.031111 0.210 Uiso 1 1 calc R . . . .
H49B H 0.802142 0.645404 -0.006221 0.210 Uiso 1 1 calc R . . . .
C491 C 1.1464(3) 0.76509(17) 0.2468(2) 0.136(3) Uani 1 1 d . . . . .
H49C H 1.122889 0.765721 0.248207 0.204 Uiso 1 1 calc GR . . . .
H49D H 1.160474 0.747995 0.264985 0.204 Uiso 1 1 calc GR . . . .
H49E H 1.144710 0.759569 0.219807 0.204 Uiso 1 1 calc GR . . . .
C494 C 1.3286(3) 0.6742(2) 0.5170(3) 0.166(3) Uani 1 1 d . U . . .
H49F H 1.350250 0.661851 0.518986 0.200 Uiso 1 1 calc R . . . .
H49G H 1.321313 0.687430 0.492304 0.200 Uiso 1 1 calc R . . . .
C495 C 0.6658(3) 0.8818(5) -0.1205(4) 0.173(6) Uani 1 1 d . . . . .
C496 C 0.6257(3) 0.7432(4) -0.1230(3) 0.147(3) Uani 1 1 d . . . . .
C498 C 1.2306(3) 0.7877(2) 0.2804(3) 0.141(3) Uani 1 1 d . . . . .
H498 H 1.241653 0.806567 0.270774 0.169 Uiso 1 1 calc R . . . .
C499 C 0.9608(3) 0.6278(2) 0.3727(3) 0.170(4) Uani 1 1 d . . . . .
H499 H 0.977193 0.635104 0.359244 0.204 Uiso 1 1 calc R . . . .
C500 C 0.5149(3) 0.9177(3) -0.1269(3) 0.149(3) Uani 1 1 d . . . . .
C502 C 1.4792(2) 0.6795(2) 0.3030(2) 0.131(3) Uani 1 1 d . . . . .
H502 H 1.502936 0.674566 0.322837 0.157 Uiso 1 1 calc R . . . .
C503 C 0.5930(4) 0.9472(4) -0.1520(3) 0.179(5) Uani 1 1 d . . . . .
C504 C 0.4107(3) 0.9504(3) -0.1388(4) 0.206(6) Uani 1 1 d . . . . .
H50D H 0.389860 0.955757 -0.131843 0.247 Uiso 1 1 calc R . . . .
H50E H 0.426920 0.969722 -0.130218 0.247 Uiso 1 1 calc R . . . .
C505 C 1.7147(3) 0.9745(3) 0.5295(4) 0.199(5) Uani 1 1 d . . . . .
H50F H 1.700405 0.978799 0.545805 0.298 Uiso 1 1 calc GR . . . .
H50G H 1.737407 0.985761 0.541250 0.298 Uiso 1 1 calc GR . . . .
H50H H 1.718373 0.950307 0.528246 0.298 Uiso 1 1 calc GR . . . .
C506 C 1.3511(3) 0.7366(3) 0.6213(5) 0.157(3) Uani 1 1 d . . . . .
H506 H 1.330818 0.722866 0.614374 0.188 Uiso 1 1 calc R . . . .
C507 C 1.1729(3) 0.6072(3) 0.4935(4) 0.231(4) Uani 1 1 d D U . . .
H507 H 1.186731 0.599958 0.477022 0.277 Uiso 1 1 calc R . . . .
C508 C 1.6368(3) 0.8930(2) 0.5624(4) 0.198(5) Uani 1 1 d . . . . .
H508 H 1.633164 0.894545 0.533623 0.237 Uiso 1 1 calc R . . . .
C510 C 1.3323(3) 0.9626(2) 0.6528(3) 0.153(3) Uani 1 1 d . . . . .
H51F H 1.332093 0.987402 0.654359 0.184 Uiso 1 1 calc R . . . .
H51G H 1.352436 0.954040 0.675319 0.184 Uiso 1 1 calc R . . . .
C511 C 1.2318(2) 0.9292(2) 0.4162(4) 0.182(4) Uani 1 1 d . . . . .
H51A H 1.241726 0.909074 0.431651 0.272 Uiso 1 1 calc GR . . . .
H51B H 1.240071 0.949187 0.432668 0.272 Uiso 1 1 calc GR . . . .
H51C H 1.239201 0.930387 0.393303 0.272 Uiso 1 1 calc GR . . . .
C512 C 0.7385(2) 0.7486(3) 0.2117(3) 0.153(3) Uani 1 1 d . . . . .
H51D H 0.756165 0.730748 0.214603 0.183 Uiso 1 1 calc R . . . .
H51E H 0.744729 0.760542 0.237225 0.183 Uiso 1 1 calc R . . . .
C513 C 1.0347(4) 0.5960(2) 0.0966(5) 0.295(11) Uani 1 1 d . . . . .
H513 H 1.020543 0.598845 0.114016 0.354 Uiso 1 1 calc R . . . .
C514 C 0.5867(3) 1.1483(2) -0.1513(3) 0.170(4) Uani 1 1 d . . . . .
H514 H 0.605218 1.154696 -0.125704 0.204 Uiso 1 1 calc R . . . .
C515 C 0.5868(4) 0.9775(3) -0.1717(3) 0.203(6) Uani 1 1 d . . . . .
H515 H 0.566147 0.989824 -0.174582 0.243 Uiso 1 1 calc R . . . .
C516 C 1.2970(4) 0.9477(3) 0.6540(4) 0.171(4) Uani 1 1 d . . . . .
H516 H 1.296503 0.923199 0.647720 0.205 Uiso 1 1 calc R . . . .
C517 C 1.1456(3) 0.5343(3) 0.3447(4) 0.175(4) Uani 1 1 d . . . . .
H517 H 1.143009 0.509387 0.341450 0.210 Uiso 1 1 calc R . . . .
C519 C 1.2921(3) 0.7629(3) 0.3187(3) 0.194(5) Uani 1 1 d . . . . .
H51H H 1.312920 0.777347 0.323324 0.233 Uiso 1 1 calc R . . . .
H51I H 1.296730 0.748227 0.342008 0.233 Uiso 1 1 calc R . . . .
C522 C 0.5720(3) 0.6469(2) 0.1834(3) 0.184(4) Uani 1 1 d . . . . .
H52A H 0.596775 0.650182 0.187226 0.276 Uiso 1 1 calc GR . . . .
H52B H 0.562025 0.629723 0.163144 0.276 Uiso 1 1 calc GR . . . .
H52C H 0.569856 0.639570 0.208279 0.276 Uiso 1 1 calc GR . . . .
C523 C 0.6804(2) 0.7531(2) 0.1331(3) 0.150(3) Uani 1 1 d . . . . .
H52D H 0.659581 0.766829 0.131129 0.180 Uiso 1 1 calc R . . . .
H52E H 0.676146 0.743055 0.106829 0.180 Uiso 1 1 calc R . . . .
C525 C 1.4846(3) 0.7042(3) 0.2707(3) 0.177(4) Uani 1 1 d . . . . .
H52F H 1.495648 0.691910 0.254775 0.265 Uiso 1 1 calc GR . . . .
H52G H 1.499747 0.722985 0.284062 0.265 Uiso 1 1 calc GR . . . .
H52H H 1.461871 0.712919 0.253599 0.265 Uiso 1 1 calc GR . . . .
C526 C 0.4830(4) 0.9317(3) -0.1281(3) 0.169(4) Uani 1 1 d . . . . .
H526 H 0.476468 0.953649 -0.138050 0.202 Uiso 1 1 calc R . . . .
C527 C 0.9829(3) 0.7611(2) 0.3288(3) 0.155(3) Uani 1 1 d . . . . .
H52I H 0.970149 0.775642 0.340845 0.232 Uiso 1 1 calc GR . . . .
H52J H 0.997550 0.774981 0.318350 0.232 Uiso 1 1 calc GR . . . .
H52K H 0.997857 0.745639 0.348635 0.232 Uiso 1 1 calc GR . . . .
C530 C 1.3911(4) 0.7733(2) 0.6683(3) 0.141(3) Uani 1 1 d . . . . .
H530 H 1.397608 0.784749 0.692808 0.169 Uiso 1 1 calc R . . . .
C531 C 0.5572(3) 0.7052(2) 0.2045(3) 0.162(3) Uani 1 1 d . . . . .
H53A H 0.550875 0.694160 0.225207 0.243 Uiso 1 1 calc GR . . . .
H53B H 0.542282 0.725014 0.194985 0.243 Uiso 1 1 calc GR . . . .
H53C H 0.581786 0.712200 0.215239 0.243 Uiso 1 1 calc GR . . . .
C532 C 0.8614(5) 0.5643(3) 0.1543(4) 0.249(5) Uani 1 1 d . U . . .
H53F H 0.862770 0.558932 0.181470 0.299 Uiso 1 1 calc R . . . .
H53G H 0.882338 0.555014 0.150134 0.299 Uiso 1 1 calc R . . . .
C534 C 0.8487(3) 1.0214(3) 0.3028(4) 0.187(4) Uani 1 1 d . . . . .
H534 H 0.830460 1.012399 0.278323 0.224 Uiso 1 1 calc R . . . .
C535 C 1.1146(2) 1.01308(19) 0.4805(2) 0.133(3) Uani 1 1 d . . . . .
H53H H 1.123916 0.999819 0.463572 0.200 Uiso 1 1 calc GR . . . .
H53I H 1.124023 1.004383 0.507491 0.200 Uiso 1 1 calc GR . . . .
H53J H 1.121625 1.036596 0.480268 0.200 Uiso 1 1 calc GR . . . .
C537 C 0.9805(4) 0.6099(2) 0.4071(3) 0.190(5) Uani 1 1 d . . . . .
H53K H 0.994257 0.625785 0.427355 0.286 Uiso 1 1 calc GR . . . .
H53L H 0.996312 0.594234 0.400922 0.286 Uiso 1 1 calc GR . . . .
H53M H 0.964598 0.597420 0.416952 0.286 Uiso 1 1 calc GR . . . .
C538 C 0.6421(3) 0.6886(3) -0.0874(4) 0.179(4) Uani 1 1 d D . . . .
H53D H 0.618381 0.678661 -0.097951 0.215 Uiso 1 1 calc R . . . .
H53E H 0.645164 0.699380 -0.061726 0.215 Uiso 1 1 calc R . . . .
C539 C 0.3998(4) 0.9485(4) -0.1797(6) 0.250(7) Uani 1 1 d . . . . .
H539 H 0.420827 0.947379 -0.187735 0.300 Uiso 1 1 calc R . . . .
C542 C 0.6373(4) 0.8139(4) -0.2063(3) 0.163(4) Uani 1 1 d . . . . .
H542 H 0.638812 0.829836 -0.225181 0.196 Uiso 1 1 calc R . . . .
C544 C 0.7985(3) 0.9554(3) 0.0501(3) 0.208(5) Uani 1 1 d . . . . .
H54D H 0.822566 0.963848 0.061060 0.313 Uiso 1 1 calc GR . . . .
H54E H 0.783067 0.973051 0.034503 0.313 Uiso 1 1 calc GR . . . .
H54F H 0.797644 0.935938 0.033242 0.313 Uiso 1 1 calc GR . . . .
C545 C 0.7347(3) 1.0195(3) -0.1070(4) 0.180(4) Uani 1 1 d . . . . .
H545 H 0.732003 0.997154 -0.120420 0.216 Uiso 1 1 calc R . . . .
C546 C 0.9980(3) 0.9953(2) 0.1268(3) 0.170(4) Uani 1 1 d . . . . .
H54G H 0.991159 0.973133 0.114775 0.255 Uiso 1 1 calc GR . . . .
H54H H 1.021453 0.993976 0.147027 0.255 Uiso 1 1 calc GR . . . .
H54I H 0.998167 1.011422 0.106426 0.255 Uiso 1 1 calc GR . . . .
C547 C 1.6528(3) 0.8564(3) 0.5795(6) 0.296(10) Uani 1 1 d . . . . .
H54J H 1.654075 0.854321 0.606910 0.444 Uiso 1 1 calc GR . . . .
H54K H 1.676275 0.854104 0.578297 0.444 Uiso 1 1 calc GR . . . .
H54L H 1.637530 0.838767 0.563514 0.444 Uiso 1 1 calc GR . . . .
C548 C 1.3210(3) 0.8555(4) 0.6957(3) 0.219(6) Uani 1 1 d . . . . .
H54M H 1.298774 0.864676 0.676892 0.263 Uiso 1 1 calc R . . . .
H54N H 1.323585 0.832226 0.687731 0.263 Uiso 1 1 calc R . . . .
C549 C 1.0099(4) 0.5808(2) 0.0682(3) 0.191(5) Uani 1 1 d . . . . .
H54A H 1.009505 0.589150 0.042668 0.286 Uiso 1 1 calc GR . . . .
H54B H 0.987223 0.585128 0.070932 0.286 Uiso 1 1 calc GR . . . .
H54C H 1.014430 0.556538 0.069894 0.286 Uiso 1 1 calc GR . . . .
C550 C 1.1805(3) 0.5437(3) 0.3410(4) 0.217(6) Uani 1 1 d . . . . .
H55A H 1.187331 0.526361 0.325984 0.325 Uiso 1 1 calc GR . . . .
H55B H 1.198441 0.545592 0.367379 0.325 Uiso 1 1 calc GR . . . .
H55C H 1.178136 0.565295 0.327288 0.325 Uiso 1 1 calc GR . . . .
C551 C 0.8826(3) 0.9720(3) -0.0162(4) 0.175(4) Uani 1 1 d . . . . .
H551 H 0.889613 0.990195 -0.030863 0.210 Uiso 1 1 calc R . . . .
C553 C 0.7030(3) 0.7331(3) 0.2015(4) 0.179(4) Uani 1 1 d . . . . .
H55D H 0.705772 0.711811 0.216461 0.215 Uiso 1 1 calc R . . . .
H55E H 0.688630 0.748226 0.211300 0.215 Uiso 1 1 calc R . . . .
C554 C 1.2958(4) 0.9512(3) 0.6969(4) 0.243(7) Uani 1 1 d . . . . .
H55I H 1.294624 0.928811 0.707667 0.364 Uiso 1 1 calc GR . . . .
H55J H 1.274999 0.964119 0.695785 0.364 Uiso 1 1 calc GR . . . .
H55K H 1.316879 0.962776 0.713938 0.364 Uiso 1 1 calc GR . . . .
C555 C 0.5368(4) 0.9406(3) -0.1428(3) 0.179(4) Uani 1 1 d . . . . .
C556 C 0.2811(3) 0.9662(4) -0.0871(5) 0.242(7) Uani 1 1 d . . . . .
H55F H 0.257534 0.975518 -0.099685 0.363 Uiso 1 1 calc GR . . . .
H55G H 0.281691 0.943187 -0.096354 0.363 Uiso 1 1 calc GR . . . .
H55H H 0.297978 0.980004 -0.094105 0.363 Uiso 1 1 calc GR . . . .
C557 C 0.7858(2) 0.9444(3) 0.0854(5) 0.226(7) Uani 1 1 d . . . . .
H557 H 0.796532 0.958918 0.109182 0.272 Uiso 1 1 calc R . . . .
C558 C 0.9527(3) 1.0375(2) 0.1216(4) 0.193(4) Uani 1 1 d . . . . .
H55L H 0.941538 1.050033 0.137200 0.290 Uiso 1 1 calc GR . . . .
H55M H 0.934854 1.029922 0.096959 0.290 Uiso 1 1 calc GR . . . .
H55N H 0.969580 1.052002 0.115618 0.290 Uiso 1 1 calc GR . . . .
C562 C 1.4619(3) 0.6448(3) 0.2858(3) 0.194(5) Uani 1 1 d . . . . .
H56F H 1.439576 0.648839 0.264208 0.291 Uiso 1 1 calc GR . . . .
H56G H 1.457670 0.631851 0.306611 0.291 Uiso 1 1 calc GR . . . .
H56H H 1.477622 0.632290 0.275725 0.291 Uiso 1 1 calc GR . . . .
C563 C 0.6918(3) 0.7610(4) -0.0187(4) 0.157(4) Uani 1 1 d . . . . .
H563 H 0.709936 0.744985 -0.014560 0.188 Uiso 1 1 calc R . . . .
C564 C 1.3170(3) 0.8424(2) 0.3503(3) 0.170(4) Uani 1 1 d . . . . .
H56I H 1.320550 0.866521 0.355086 0.255 Uiso 1 1 calc GR . . . .
H56J H 1.308924 0.838028 0.321828 0.255 Uiso 1 1 calc GR . . . .
H56K H 1.339111 0.830508 0.363373 0.255 Uiso 1 1 calc GR . . . .
C565 C 0.6835(3) 0.7259(3) 0.1615(4) 0.193(5) Uani 1 1 d . . . . .
H56A H 0.659574 0.719099 0.159546 0.232 Uiso 1 1 calc R . . . .
H56B H 0.694384 0.706314 0.153515 0.232 Uiso 1 1 calc R . . . .
C566 C 0.6548(3) 0.7621(4) -0.1707(4) 0.181(4) Uani 1 1 d . . . . .
H566 H 0.668795 0.742482 -0.165509 0.218 Uiso 1 1 calc R . . . .
C567 C 1.3599(4) 0.7545(4) 0.6542(5) 0.165(4) Uani 1 1 d . . . . .
H567 H 1.344670 0.754610 0.668781 0.198 Uiso 1 1 calc R . . . .
C568 C 1.4686(4) 1.0400(4) 0.7515(4) 0.254(6) Uani 1 1 d . U . . .
H568 H 1.449874 1.057400 0.746455 0.304 Uiso 1 1 calc R . . . .
C569 C 1.3111(3) 0.6272(3) 0.5524(4) 0.212(4) Uani 1 1 d . U . . .
H56L H 1.334796 0.618508 0.557986 0.317 Uiso 1 1 calc GR . . . .
H56M H 1.294669 0.608369 0.548281 0.317 Uiso 1 1 calc GR . . . .
H56N H 1.310529 0.640700 0.574804 0.317 Uiso 1 1 calc GR . . . .
C570 C 1.3003(3) 0.6492(3) 0.5149(4) 0.200(3) Uani 1 1 d . U . . .
H570 H 1.297387 0.634098 0.491893 0.241 Uiso 1 1 calc R . . . .
C573 C 1.4768(4) 1.0372(4) 0.7150(4) 0.234(5) Uani 1 1 d . U . . .
H57A H 1.498638 1.024086 0.720335 0.281 Uiso 1 1 calc R . . . .
H57B H 1.480535 1.059838 0.705946 0.281 Uiso 1 1 calc R . . . .
C574 C 1.2872(3) 0.7416(4) 0.2834(4) 0.233(7) Uani 1 1 d . . . . .
H57C H 1.309606 0.742118 0.278504 0.280 Uiso 1 1 calc R . . . .
H57D H 1.284044 0.718249 0.290899 0.280 Uiso 1 1 calc R . . . .
C575 C 0.6889(3) 0.8961(4) -0.1374(3) 0.200(6) Uani 1 1 d . . . . .
H575 H 0.710238 0.884367 -0.132830 0.240 Uiso 1 1 calc R . . . .
C577 C 0.8247(6) 0.5487(4) 0.1212(5) 0.318(7) Uani 1 1 d . U . . .
H577 H 0.802714 0.558592 0.122796 0.382 Uiso 1 1 calc R . . . .
C579 C 1.2650(3) 0.9651(3) 0.6205(4) 0.182(4) Uani 1 1 d . . . . .
H57E H 1.269800 0.989130 0.619468 0.273 Uiso 1 1 calc GR . . . .
H57F H 1.243565 0.962164 0.626559 0.273 Uiso 1 1 calc GR . . . .
H57G H 1.261885 0.954784 0.594975 0.273 Uiso 1 1 calc GR . . . .
C581 C 0.6130(7) 0.9911(7) -0.1886(6) 0.290(16) Uani 1 1 d . . . . .
H581 H 0.607728 1.009951 -0.205716 0.348 Uiso 1 1 calc R . . . .
C583 C 1.0640(3) 0.5754(2) 0.1267(4) 0.219(6) Uani 1 1 d . . . . .
H58A H 1.069413 0.584981 0.153064 0.329 Uiso 1 1 calc GR . . . .
H58B H 1.085024 0.576060 0.119489 0.329 Uiso 1 1 calc GR . . . .
H58C H 1.056301 0.552112 0.126530 0.329 Uiso 1 1 calc GR . . . .
C584 C 0.6435(8) 0.9758(6) -0.1789(4) 0.281(15) Uani 1 1 d . . . . .
H584 H 0.660913 0.987765 -0.185258 0.337 Uiso 1 1 calc R . . . .
C588 C 0.6550(5) 0.9432(4) -0.1598(3) 0.234(9) Uani 1 1 d . . . . .
C590 C 1.1464(4) 0.5426(3) 0.3856(4) 0.216(6) Uani 1 1 d . . . . .
H59A H 1.147524 0.567026 0.389193 0.324 Uiso 1 1 calc GR . . . .
H59B H 1.167047 0.532259 0.405144 0.324 Uiso 1 1 calc GR . . . .
H59C H 1.125163 0.533976 0.388969 0.324 Uiso 1 1 calc GR . . . .
C593 C 1.0090(3) 1.00104(18) 0.2995(2) 0.131(3) Uani 1 1 d . . . . .
H593 H 1.023546 1.020840 0.312614 0.157 Uiso 1 1 calc R . . . .
C594 C 0.8602(5) 1.0536(3) 0.2915(5) 0.291(9) Uani 1 1 d . . . . .
H59G H 0.866419 1.069162 0.313914 0.437 Uiso 1 1 calc GR . . . .
H59H H 0.841248 1.063301 0.269155 0.437 Uiso 1 1 calc GR . . . .
H59I H 0.880757 1.049886 0.283947 0.437 Uiso 1 1 calc GR . . . .
C599 C 0.7474(4) 1.0483(4) -0.1300(5) 0.259(7) Uani 1 1 d . . . . .
H59D H 0.741510 1.041767 -0.157699 0.388 Uiso 1 1 calc GR . . . .
H59E H 0.772857 1.051150 -0.117750 0.388 Uiso 1 1 calc GR . . . .
H59F H 0.735732 1.069466 -0.128599 0.388 Uiso 1 1 calc GR . . . .
C600 C 1.1365(3) 0.9962(2) 0.1584(4) 0.200(4) Uani 1 1 d D U . . .
H600 H 1.153962 1.000864 0.185235 0.240 Uiso 1 1 calc R . . . .
C602 C 0.6042(5) 1.1362(4) -0.1792(5) 0.266(8) Uani 1 1 d . . . . .
H60A H 0.629703 1.136470 -0.165716 0.399 Uiso 1 1 calc GR . . . .
H60B H 0.597848 1.150994 -0.202279 0.399 Uiso 1 1 calc GR . . . .
H60C H 0.596520 1.113254 -0.187734 0.399 Uiso 1 1 calc GR . . . .
C603 C 0.8092(4) 0.5944(3) -0.0294(3) 0.244(5) Uani 1 1 d . U . . .
H603 H 0.827823 0.582745 -0.036605 0.293 Uiso 1 1 calc R . . . .
S04 S 0.41583(6) 0.58856(5) -0.03025(7) 0.1245(6) Uani 1 1 d . . . . .
O139 O 0.39202(13) 0.57726(13) -0.07166(18) 0.1443(18) Uani 1 1 d . . . . .
C405 C 0.45653(17) 0.59979(18) -0.0339(2) 0.120(2) Uani 1 1 d . . . . .
H40C H 0.467800 0.579735 -0.039661 0.180 Uiso 1 1 calc GR . . . .
H40D H 0.471668 0.609667 -0.008947 0.180 Uiso 1 1 calc GR . . . .
H40E H 0.452651 0.616177 -0.055230 0.180 Uiso 1 1 calc GR . . . .
C473 C 0.4028(3) 0.62990(18) -0.0246(3) 0.156(3) Uani 1 1 d . . . . .
H47H H 0.400147 0.642884 -0.048462 0.234 Uiso 1 1 calc GR . . . .
H47I H 0.420549 0.640449 -0.001841 0.234 Uiso 1 1 calc GR . . . .
H47J H 0.380334 0.629328 -0.020405 0.234 Uiso 1 1 calc GR . . . .
S05 S 0.58684(6) 0.91445(5) 0.01369(7) 0.1265(6) Uani 1 1 d . . . . .
O219 O 0.60717(14) 0.91068(13) 0.05861(16) 0.1414(17) Uani 1 1 d . . . . .
C475 C 0.54164(18) 0.9041(2) 0.0047(2) 0.128(2) Uani 1 1 d . . . . .
H47K H 0.540486 0.883495 0.018985 0.192 Uiso 1 1 calc GR . . . .
H47L H 0.529316 0.900681 -0.023612 0.192 Uiso 1 1 calc GR . . . .
H47M H 0.530558 0.922513 0.013933 0.192 Uiso 1 1 calc GR . . . .
C497 C 0.5963(2) 0.8771(2) -0.0087(3) 0.139(3) Uani 1 1 d . . . . .
H49H H 0.620974 0.877328 -0.006471 0.209 Uiso 1 1 calc GR . . . .
H49I H 0.581339 0.876417 -0.036632 0.209 Uiso 1 1 calc GR . . . .
H49J H 0.591839 0.857271 0.004770 0.209 Uiso 1 1 calc GR . . . .
S07 S 0.99866(9) 0.75699(7) 0.13853(10) 0.1803(10) Uani 1 1 d . . . . .
O283 O 1.0224(2) 0.78905(17) 0.1448(3) 0.195(3) Uani 1 1 d . . . . .
O486 O 1.0567(3) 0.7937(3) 0.2236(4) 0.240(4) Uani 1 1 d . . . . .
H48F H 1.072721 0.778584 0.233329 0.360 Uiso 1 1 d G . . . .
H48G H 1.060805 0.801583 0.203346 0.360 Uiso 1 1 d G . . . .
C391 C 1.02586(19) 0.73101(16) 0.1794(2) 0.122(2) Uani 1 1 d . . . . .
H39F H 1.049023 0.741338 0.191265 0.184 Uiso 1 1 calc GR . . . .
H39G H 1.028380 0.708601 0.169531 0.184 Uiso 1 1 calc GR . . . .
H39H H 1.014778 0.729125 0.199267 0.184 Uiso 1 1 calc GR . . . .
C576 C 0.9733(3) 0.7618(3) 0.1683(3) 0.184(4) Uani 1 1 d . . . . .
H57H H 0.988662 0.764441 0.195836 0.276 Uiso 1 1 calc GR . . . .
H57I H 0.958517 0.741861 0.165766 0.276 Uiso 1 1 calc GR . . . .
H57J H 0.958360 0.781678 0.159830 0.276 Uiso 1 1 calc GR . . . .
S11 S 1.14260(11) 0.66222(10) 0.16833(12) 0.2098(13) Uani 1 1 d . . . . .
O469 O 1.1571(3) 0.6286(2) 0.1793(4) 0.271(5) Uani 1 1 d . . . . .
C536 C 1.1791(3) 0.6892(3) 0.1833(4) 0.206(5) Uani 1 1 d . . . . .
H53N H 1.190646 0.687927 0.211985 0.308 Uiso 1 1 calc GR . . . .
H53O H 1.171298 0.712291 0.175678 0.308 Uiso 1 1 calc GR . . . .
H53P H 1.195530 0.682419 0.170489 0.308 Uiso 1 1 calc GR . . . .
C560 C 1.1299(4) 0.6699(4) 0.2072(4) 0.273(8) Uani 1 1 d . . . . .
H56O H 1.112161 0.653454 0.207491 0.409 Uiso 1 1 calc GR . . . .
H56P H 1.119969 0.692571 0.204808 0.409 Uiso 1 1 calc GR . . . .
H56Q H 1.150186 0.668227 0.231721 0.409 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S01 C222 1.717(7) . ?
S01 C267 1.694(7) . ?
S02 C207 1.706(7) . ?
S02 C264 1.691(8) . ?
S03 C296 1.702(8) . ?
S03 C437 1.710(8) . ?
S06 C331 1.747(8) . ?
S06 C431 1.704(9) . ?
S08 O049 1.406(5) . ?
S08 C487 1.738(8) . ?
S08 C527 1.541(10) . ?
O10 C064 1.345(7) . ?
O10 C298 1.450(8) . ?
O013 C091 1.237(7) . ?
O014 C028 1.195(7) . ?
O016 C045 1.219(7) . ?
O017 C044 1.222(7) . ?
O022 C132 1.367(9) . ?
O022 C272 1.423(7) . ?
O023 C124 1.364(8) . ?
O023 C315 1.455(7) . ?
O024 C168 1.363(8) . ?
O024 C373 1.420(8) . ?
O031 C258 1.315(8) . ?
O031 C328 1.453(8) . ?
O039 C228 1.320(8) . ?
O039 C305 1.437(7) . ?
O046 C260 1.376(8) . ?
O046 C368 1.451(8) . ?
O051 C074 1.342(7) . ?
O051 C433 1.448(9) . ?
O053 C170 1.222(7) . ?
O056 C146 1.280(8) . ?
O057 C259 1.360(7) . ?
O057 C400 1.419(8) . ?
O058 C196 1.234(7) . ?
O061 C306 1.352(8) . ?
O061 C392 1.452(9) . ?
O066 C165 1.235(8) . ?
O067 C223 1.355(7) . ?
O067 C355 1.446(8) . ?
O069 C225 1.219(8) . ?
O072 C310 1.208(8) . ?
O078 C182 1.208(7) . ?
O082 C152 1.195(7) . ?
O085 C276 1.334(8) . ?
O085 C425 1.446(9) . ?
O094 C158 1.365(7) . ?
O094 C490 1.484(10) . ?
O095 C332 1.245(8) . ?
O096 C297 1.234(8) . ?
O097 C127 1.235(7) . ?
O099 N184 1.219(7) . ?
O105 C187 1.370(8) . ?
O105 C423 1.456(10) . ?
O106 C354 1.340(8) . ?
O106 C466 1.444(9) . ?
O107 C154 1.215(7) . ?
O108 C215 1.255(8) . ?
O128 N184 1.197(6) . ?
O138 C378 1.470(8) . ?
O138 C409 1.383(8) . ?
O141 C352 1.335(9) . ?
O141 C472 1.427(10) . ?
O143 C218 1.227(7) . ?
O147 C313 1.246(8) . ?
O156 C256 1.199(9) . ?
O157 C322 1.270(8) . ?
O161 C284 1.367(9) . ?
O161 C468 1.507(9) . ?
O174 C390 1.346(9) . ?
O174 C459 1.447(9) . ?
O179 C383 1.225(8) . ?
O180 C363 1.353(8) . ?
O180 C478 1.456(11) . ?
O190 C274 1.243(9) . ?
O220 N104 1.208(7) . ?
O232 C367 1.264(9) . ?
O243 C362 1.211(10) . ?
O244 C386 1.208(8) . ?
O246 C412 1.336(9) . ?
O246 C510 1.463(9) . ?
O255 C261 1.208(8) . ?
O262 C440 1.323(9) . ?
O262 C494 1.426(11) . ?
O266 N104 1.219(7) . ?
O278 C413 1.259(9) . ?
O333 C345 1.365(11) . ?
O333 C532 1.449(12) . ?
O353 N356 1.215(8) . ?
O359 C396 1.214(10) . ?
O366 C460 1.386(9) . ?
O366 C548 1.493(11) . ?
O382 C465 1.352(11) . ?
O382 C504 1.434(11) . ?
O403 C464 1.297(14) . ?
O417 C416 1.232(9) . ?
O428 N444 1.225(9) . ?
O434 C457 1.333(12) . ?
O434 C573 1.507(12) . ?
O449 N444 1.218(10) . ?
O453 C496 1.362(12) . ?
O453 C538 1.509(12) . ?
O454 N356 1.195(9) . ?
O488 H488 0.8203 . ?
O488 C555 1.234(12) . ?
O589 C9 1.405(16) . ?
O589 C22 1.495(17) . ?
N09 H09 0.8600 . ?
N09 C028 1.382(7) . ?
N09 C043 1.387(7) . ?
N12 C043 1.336(7) . ?
N12 C109 1.322(7) . ?
N015 C037 1.312(7) . ?
N015 C092 1.357(8) . ?
N018 C083 1.326(7) . ?
N018 C100 1.387(7) . ?
N019 H019 0.8600 . ?
N019 C080 1.377(7) . ?
N019 C091 1.350(8) . ?
N020 H020 0.8600 . ?
N020 N063 1.362(6) . ?
N020 C154 1.323(8) . ?
N021 C033 1.329(7) . ?
N021 C080 1.336(7) . ?
N026 H026 0.8600 . ?
N026 C109 1.406(7) . ?
N026 C165 1.346(8) . ?
N027 C114 1.328(7) . ?
N027 C117 1.314(8) . ?
N029 C103 1.358(8) . ?
N029 C159 1.298(8) . ?
N030 C209 1.374(8) . ?
N030 C240 1.299(8) . ?
N032 C079 1.387(7) . ?
N032 C268 1.300(8) . ?
N034 C025 1.320(8) . ?
N034 C093 1.346(8) . ?
N035 H035 0.8600 . ?
N035 C084 1.437(7) . ?
N035 C127 1.309(7) . ?
N036 C112 1.296(8) . ?
N036 C120 1.353(7) . ?
N040 C221 1.324(8) . ?
N040 C224 1.351(8) . ?
N041 C079 1.325(8) . ?
N041 C229 1.300(7) . ?
N042 C148 1.377(8) . ?
N042 C197 1.305(8) . ?
N047 C123 1.356(8) . ?
N047 C227 1.310(8) . ?
N048 C103 1.348(8) . ?
N048 C347 1.350(8) . ?
N050 C073 1.374(8) . ?
N050 C211 1.307(8) . ?
N052 H052 0.8600 . ?
N052 C033 1.408(7) . ?
N052 C196 1.304(8) . ?
N055 C164 1.327(8) . ?
N055 C205 1.361(8) . ?
N059 C150 1.371(7) . ?
N059 C199 1.332(8) . ?
N060 H060 0.8600 . ?
N060 C146 1.350(8) . ?
N060 C149 1.387(8) . ?
N062 C126 1.413(9) . ?
N062 C194 1.302(8) . ?
N063 H063 0.8600 . ?
N063 C045 1.342(8) . ?
N068 H068 0.8600 . ?
N068 C044 1.358(8) . ?
N068 C133 1.401(7) . ?
N070 H070 0.8600 . ?
N070 C134 1.418(8) . ?
N070 C218 1.317(8) . ?
N071 C117 1.400(8) . ?
N071 C321 1.304(9) . ?
N075 C160 1.363(8) . ?
N075 C166 1.301(8) . ?
N076 C163 1.318(8) . ?
N076 C172 1.309(8) . ?
N077 C209 1.341(8) . ?
N077 C257 1.325(8) . ?
N081 H081 0.8600 . ?
N081 C170 1.351(8) . ?
N081 C221 1.401(8) . ?
N088 H088 0.8600 . ?
N088 C252 1.397(9) . ?
N088 C256 1.380(10) . ?
N098 H098 0.8600 . ?
N098 C152 1.369(8) . ?
N098 C240 1.416(8) . ?
N104 C210 1.459(9) . ?
N110 H110 0.8600 . ?
N110 N198 1.381(8) . ?
N110 C215 1.321(9) . ?
N116 H116 0.8600 . ?
N116 C313 1.368(9) . ?
N116 C347 1.358(8) . ?
N118 C199 1.375(8) . ?
N118 C252 1.279(9) . ?
N121 H121 0.8600 . ?
N121 C321 1.420(9) . ?
N121 C396 1.363(10) . ?
N122 H122 0.8600 . ?
N122 C115 1.364(8) . ?
N122 C261 1.369(8) . ?
N125 H125 0.8600 . ?
N125 C224 1.403(8) . ?
N125 C322 1.339(9) . ?
N129 H129 0.8600 . ?
N129 C090 1.378(8) . ?
N129 C225 1.381(8) . ?
N130 C312 1.362(9) . ?
N130 C351 1.327(9) . ?
N131 C089 1.404(8) . ?
N131 C120 1.400(8) . ?
N140 H140 0.8600 . ?
N140 N173 1.382(7) . ?
N140 C367 1.300(9) . ?
N142 C113 1.285(8) . ?
N142 C195 1.356(8) . ?
N144 H144 0.8600 . ?
N144 C269 1.386(9) . ?
N144 C310 1.369(10) . ?
N151 H151 0.8600 . ?
N151 N245 1.345(7) . ?
N151 C274 1.365(9) . ?
N153 H153 0.8600 . ?
N153 C294 1.392(9) . ?
N153 C332 1.327(8) . ?
N155 H155 0.8600 . ?
N155 C182 1.365(8) . ?
N155 C229 1.396(8) . ?
N162 C177 1.354(9) . ?
N162 C292 1.329(8) . ?
N171 H171 0.8600 . ?
N171 C214 1.327(8) . ?
N171 C316 1.355(8) . ?
N173 H173 0.8600 . ?
N173 C416 1.357(9) . ?
N175 C090 1.288(8) . ?
N175 C123 1.384(8) . ?
N176 C307 1.324(10) . ?
N176 C323 1.351(9) . ?
N178 C247 1.304(8) . ?
N178 C374 1.350(9) . ?
N181 C318 1.332(8) . ?
N181 C320 1.324(8) . ?
N184 C119 1.468(8) . ?
N189 C287 1.307(10) . ?
N189 C323 1.335(9) . ?
N198 H198 0.8600 . ?
N198 C362 1.366(9) . ?
N204 H204 0.8600 . ?
N204 C383 1.325(10) . ?
N204 C424 1.342(10) . ?
N230 C126 1.346(9) . ?
N230 C167 1.438(9) . ?
N231 C319 1.348(9) . ?
N231 C419 1.309(9) . ?
N235 C195 1.379(8) . ?
N235 C308 1.321(8) . ?
N236 H236 0.8600 . ?
N236 C307 1.362(10) . ?
N236 C413 1.329(10) . ?
N238 C424 1.362(11) . ?
N238 C439 1.291(11) . ?
N239 C290 1.333(10) . ?
N239 C443 1.374(11) . ?
N245 H245 0.8600 . ?
N245 C297 1.296(9) . ?
N250 C275 1.336(9) . ?
N250 C335 1.310(9) . ?
N279 H279 0.8600 . ?
N279 C308 1.370(9) . ?
N279 C386 1.391(9) . ?
N295 C237 1.414(10) . ?
N295 C319 1.402(9) . ?
N299 H299 0.8600 . ?
N299 C439 1.392(12) . ?
N299 C464 1.321(15) . ?
N343 C350 1.340(10) . ?
N343 C500 1.287(11) . ?
N356 C401 1.435(12) . ?
N364 C335 1.428(10) . ?
N364 C415 1.354(10) . ?
N388 C485 1.435(17) . ?
N388 C495 1.294(14) . ?
N404 H404 0.8600 . ?
N404 C503 1.351(13) . ?
N404 C555 1.387(14) . ?
N444 C418 1.454(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C534 1.585(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C551 1.547(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C551 1.488(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C482 1.527(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9601 . ?
C6 H6C 0.9600 . ?
C6 C600 1.586(16) . ?
C7 H7 0.9800 . ?
C7 C39 1.54(2) . ?
C7 C190 1.512(18) . ?
C7 C538 1.538(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C499 1.587(15) . ?
C9 C575 1.19(4) . ?
C9 C588 1.44(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C452 1.540(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C603 1.580(19) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C600 1.627(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C25 1.606(16) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C508 1.516(14) . ?
C16 H16 0.9300 . ?
C16 C542 1.358(17) . ?
C16 C566 1.396(17) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C545 1.426(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C557 1.568(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C26 1.535(15) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C507 1.426(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C577 1.39(2) . ?
C025 C028 1.517(9) . ?
C025 C241 1.397(9) . ?
C25 H25 0.9800 . ?
C25 C78 1.543(19) . ?
C25 C548 1.428(14) . ?
C26 H26 0.9800 . ?
C26 C27 1.575(16) . ?
C26 C29 1.626(17) . ?
C27 H27A 0.9938 . ?
C27 H27B 0.9948 . ?
C27 H27C 0.9952 . ?
C29 H29A 0.9736 . ?
C29 H29B 0.9736 . ?
C29 H29C 0.9735 . ?
C033 C135 1.395(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C603 1.509(17) . ?
C037 C091 1.506(9) . ?
C037 C137 1.382(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C42 H42I 0.9700 . ?
C42 H42J 0.9700 . ?
C42 C481 1.439(14) . ?
C42 C574 1.367(14) . ?
C043 C136 1.373(8) . ?
C044 C083 1.518(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C568 1.56(2) . ?
C045 C089 1.477(9) . ?
C45 H45C 0.9600 . ?
C45 H45D 0.9600 . ?
C45 H45E 0.9600 . ?
C45 C570 1.551(17) . ?
C50 H50A 0.9662 . ?
C50 H50B 0.9663 . ?
C50 H50C 0.9665 . ?
C50 C539 1.699(19) . ?
C054 C064 1.393(9) . ?
C054 C100 1.439(9) . ?
C054 C193 1.422(9) . ?
C56 H56C 1.1312 . ?
C56 H56D 1.1310 . ?
C56 H56E 1.1294 . ?
C56 C568 1.598(18) . ?
C62 H62A 0.9702 . ?
C62 H62B 0.9698 . ?
C62 H62C 0.9699 . ?
C62 C539 1.502(18) . ?
C064 C065 1.381(8) . ?
C065 H065 0.9300 . ?
C065 C083 1.412(8) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 C577 1.299(19) . ?
C073 C084 1.394(8) . ?
C073 C188 1.431(8) . ?
C074 C086 1.436(9) . ?
C074 C137 1.341(9) . ?
C78 H78A 0.9620 . ?
C78 H78B 0.9620 . ?
C78 H78C 0.9620 . ?
C79 H79A 0.9603 . ?
C79 H79B 0.9603 . ?
C79 H79C 0.9603 . ?
C79 C507 1.634(15) . ?
C079 C101 1.420(8) . ?
C080 C111 1.394(8) . ?
C084 C203 1.379(8) . ?
C086 C092 1.422(8) . ?
C086 C330 1.389(9) . ?
C087 C148 1.416(8) . ?
C087 C270 1.408(9) . ?
C087 C354 1.411(10) . ?
C089 C124 1.424(8) . ?
C090 C200 1.432(9) . ?
C092 C134 1.450(9) . ?
C093 C115 1.435(10) . ?
C093 C273 1.407(9) . ?
C100 C119 1.379(8) . ?
C101 C158 1.434(10) . ?
C101 C291 1.395(10) . ?
C102 C120 1.390(8) . ?
C102 C168 1.438(9) . ?
C102 C202 1.412(9) . ?
C103 C248 1.410(9) . ?
C109 C213 1.381(9) . ?
C111 H111 0.9300 . ?
C111 C242 1.393(8) . ?
C112 C152 1.541(9) . ?
C112 C217 1.418(9) . ?
C113 C225 1.527(9) . ?
C113 C301 1.416(9) . ?
C114 C170 1.473(9) . ?
C114 C280 1.394(9) . ?
C115 C389 1.381(10) . ?
C117 C206 1.421(9) . ?
C119 C249 1.402(8) . ?
C123 C233 1.441(10) . ?
C124 C202 1.354(9) . ?
C126 C192 1.417(9) . ?
C127 C166 1.513(9) . ?
C132 C167 1.409(9) . ?
C132 C334 1.385(10) . ?
C133 C145 1.352(8) . ?
C133 C148 1.428(8) . ?
C134 C311 1.350(9) . ?
C135 H135 0.9300 . ?
C135 C242 1.388(8) . ?
C136 H136 0.9300 . ?
C136 C336 1.355(9) . ?
C137 H137 0.9300 . ?
C145 H145 0.9300 . ?
C145 C254 1.404(8) . ?
C146 C247 1.473(10) . ?
C149 C191 1.363(9) . ?
C149 C205 1.450(9) . ?
C150 C182 1.512(10) . ?
C150 C341 1.349(9) . ?
C154 C172 1.502(9) . ?
C158 C234 1.361(9) . ?
C159 C165 1.508(9) . ?
C159 C380 1.403(9) . ?
C160 C169 1.417(9) . ?
C160 C210 1.427(10) . ?
C163 C296 1.474(9) . ?
C163 C376 1.435(10) . ?
C164 C183 1.380(9) . ?
C164 C332 1.526(10) . ?
C166 C265 1.400(9) . ?
C167 C215 1.475(10) . ?
C168 C217 1.380(9) . ?
C169 C276 1.425(10) . ?
C169 C372 1.435(10) . ?
C172 C384 1.397(10) . ?
C177 C274 1.467(10) . ?
C177 C406 1.367(10) . ?
C183 H183 0.9300 . ?
C183 C306 1.331(9) . ?
C186 H186 0.9300 . ?
C186 C200 1.376(8) . ?
C186 C233 1.362(9) . ?
C187 C241 1.359(10) . ?
C187 C273 1.388(10) . ?
C188 C208 1.404(9) . ?
C188 C223 1.392(9) . ?
C190 H19A 0.9988 . ?
C190 H19B 0.9990 . ?
C190 H19C 0.9990 . ?
C191 H191 0.9300 . ?
C191 C340 1.407(9) . ?
C192 C259 1.421(10) . ?
C192 C334 1.400(9) . ?
C193 H193 0.9300 . ?
C193 C216 1.339(9) . ?
C194 C256 1.522(11) . ?
C194 C293 1.388(9) . ?
C195 C282 1.385(9) . ?
C196 C268 1.503(9) . ?
C197 C261 1.494(10) . ?
C197 C326 1.422(9) . ?
C199 C303 1.401(10) . ?
C200 H200 0.9300 . ?
C202 H202 0.9300 . ?
C203 H203 0.9300 . ?
C203 C271 1.418(8) . ?
C205 C251 1.385(9) . ?
C206 C260 1.423(9) . ?
C206 C304 1.412(9) . ?
C207 C309 1.389(10) . ?
C207 C318 1.460(10) . ?
C208 H208 0.9300 . ?
C208 C271 1.354(9) . ?
C209 C344 1.377(9) . ?
C210 C285 1.372(9) . ?
C211 C218 1.491(9) . ?
C211 C327 1.439(9) . ?
C212 C264 1.357(9) . ?
C212 C281 1.496(10) . ?
C212 C309 1.396(10) . ?
C213 H213 0.9300 . ?
C213 C336 1.418(9) . ?
C214 C322 1.482(10) . ?
C214 C441 1.408(10) . ?
C216 H216 0.9300 . ?
C216 C249 1.385(9) . ?
C217 H217 0.9300 . ?
C221 C253 1.402(9) . ?
C222 C277 1.421(9) . ?
C222 C432 1.479(9) . ?
C223 C327 1.345(9) . ?
C224 C300 1.377(9) . ?
C227 C339 1.395(10) . ?
C227 C383 1.549(11) . ?
C228 C233 1.445(9) . ?
C228 C339 1.372(10) . ?
C229 C338 1.423(9) . ?
C234 H234 0.9300 . ?
C234 C268 1.424(9) . ?
C237 C297 1.550(10) . ?
C237 C412 1.405(10) . ?
C240 C288 1.385(9) . ?
C241 H241 0.9300 . ?
C242 H242 0.9300 . ?
C247 C342 1.428(10) . ?
C248 C360 1.413(11) . ?
C248 C363 1.412(11) . ?
C249 H249 0.9300 . ?
C251 C306 1.476(9) . ?
C251 C324 1.425(9) . ?
C252 C445 1.423(11) . ?
C253 H253 0.9300 . ?
C253 C314 1.364(9) . ?
C254 H254 0.9300 . ?
C254 C270 1.352(9) . ?
C257 C313 1.514(10) . ?
C257 C317 1.396(10) . ?
C258 C282 1.417(10) . ?
C258 C301 1.396(9) . ?
C259 C293 1.384(10) . ?
C260 C280 1.339(9) . ?
C263 H263 0.9300 . ?
C263 C269 1.376(10) . ?
C263 C448 1.406(10) . ?
C264 C422 1.542(10) . ?
C265 H265 0.9300 . ?
C265 C276 1.344(9) . ?
C267 C289 1.354(9) . ?
C267 C312 1.473(10) . ?
C269 C350 1.455(10) . ?
C270 H270 0.9300 . ?
C271 H271 0.9300 . ?
C272 H27D 0.9700 . ?
C272 H27E 0.9700 . ?
C272 C593 1.586(10) . ?
C273 C370 1.394(10) . ?
C275 C377 1.421(10) . ?
C275 C386 1.482(11) . ?
C277 C289 1.402(10) . ?
C277 C346 1.480(10) . ?
C280 H280 0.9300 . ?
C281 H281 0.9800 . ?
C281 C346 1.332(10) . ?
C281 C523 1.511(10) . ?
C282 C369 1.455(10) . ?
C284 C303 1.473(10) . ?
C284 C341 1.359(10) . ?
C285 H285 0.9300 . ?
C285 C402 1.431(10) . ?
C286 H286 0.9300 . ?
C286 C304 1.343(9) . ?
C286 C321 1.403(10) . ?
C287 C396 1.493(12) . ?
C287 C463 1.443(11) . ?
C288 H288 0.9300 . ?
C288 C385 1.311(10) . ?
C289 H289 0.9300 . ?
C290 C310 1.499(11) . ?
C290 C436 1.358(11) . ?
C291 H291 0.9300 . ?
C291 C338 1.344(10) . ?
C292 C331 1.409(10) . ?
C292 C399 1.394(10) . ?
C293 H293 0.9300 . ?
C294 C316 1.414(10) . ?
C294 C414 1.431(10) . ?
C296 C438 1.346(9) . ?
C298 H29D 0.9700 . ?
C298 H29E 0.9700 . ?
C298 C379 1.499(9) . ?
C300 H300 0.9300 . ?
C300 C314 1.339(9) . ?
C301 H301 0.9300 . ?
C302 H302 0.9300 . ?
C302 C318 1.379(9) . ?
C302 C408 1.375(10) . ?
C303 C450 1.334(10) . ?
C304 H304 0.9300 . ?
C305 H30A 0.9700 . ?
C305 H30B 0.9700 . ?
C305 C430 1.547(11) . ?
C307 C420 1.437(10) . ?
C308 C387 1.407(10) . ?
C309 H309 0.9300 . ?
C311 H311 0.9300 . ?
C311 C349 1.402(10) . ?
C312 C456 1.397(10) . ?
C314 H314 0.9300 . ?
C315 H31A 0.9700 . ?
C315 H31B 0.9700 . ?
C315 C393 1.513(10) . ?
C316 C375 1.465(10) . ?
C317 H317 0.9300 . ?
C317 C345 1.356(12) . ?
C319 C337 1.393(11) . ?
C320 C348 1.427(10) . ?
C320 C367 1.516(11) . ?
C323 C365 1.416(10) . ?
C324 H324 0.9300 . ?
C324 C340 1.363(9) . ?
C326 H326 0.9300 . ?
C326 C354 1.331(10) . ?
C327 H327 0.9300 . ?
C328 H32A 0.9700 . ?
C328 H32B 0.9700 . ?
C328 C452 1.510(9) . ?
C329 H329 0.9300 . ?
C329 C390 1.400(10) . ?
C329 C397 1.393(10) . ?
C330 H330 0.9300 . ?
C330 C349 1.350(10) . ?
C331 C410 1.406(10) . ?
C334 H334 0.9300 . ?
C335 C397 1.488(10) . ?
C336 H336 0.9300 . ?
C337 C361 1.401(11) . ?
C337 C457 1.445(12) . ?
C338 H338 0.9300 . ?
C339 H339 0.9300 . ?
C340 H340 0.9300 . ?
C341 H341 0.9300 . ?
C342 H342 0.9300 . ?
C342 C440 1.401(11) . ?
C344 C345 1.389(12) . ?
C344 C385 1.474(11) . ?
C346 H346 0.9800 . ?
C346 C512 1.553(11) . ?
C347 C451 1.376(10) . ?
C348 H348 0.9300 . ?
C348 C408 1.431(11) . ?
C349 H349 0.9300 . ?
C350 C357 1.439(11) . ?
C351 C362 1.540(12) . ?
C351 C446 1.381(11) . ?
C352 C365 1.411(11) . ?
C352 C463 1.428(12) . ?
C355 H35A 0.9700 . ?
C355 H35B 0.9700 . ?
C355 C513 1.463(11) . ?
C357 C411 1.421(11) . ?
C357 C465 1.403(12) . ?
C358 H35C 0.9600 . ?
C358 H35D 0.9600 . ?
C358 H35E 0.9600 . ?
C358 C593 1.465(11) . ?
C360 H360 0.9300 . ?
C360 C451 1.335(11) . ?
C361 H361 0.9300 . ?
C361 C412 1.369(11) . ?
C363 C380 1.353(10) . ?
C365 C476 1.388(11) . ?
C368 H36A 0.9700 . ?
C368 H36B 0.9700 . ?
C368 C502 1.539(10) . ?
C369 H369 0.9300 . ?
C369 C387 1.298(10) . ?
C370 H370 0.9300 . ?
C370 C442 1.366(11) . ?
C371 H371 0.9800 . ?
C371 C400 1.506(9) . ?
C371 C421 1.510(12) . ?
C371 C511 1.477(10) . ?
C372 H372 0.9300 . ?
C372 C402 1.352(10) . ?
C373 H37C 0.9700 . ?
C373 H37D 0.9700 . ?
C373 C557 1.644(14) . ?
C374 C398 1.426(11) . ?
C374 C401 1.450(11) . ?
C375 C460 1.398(11) . ?
C375 C462 1.382(11) . ?
C376 H376 0.9300 . ?
C376 C461 1.353(11) . ?
C377 H377 0.9300 . ?
C377 C409 1.338(10) . ?
C378 H37A 0.9700 . ?
C378 H37B 0.9700 . ?
C378 C514 1.504(11) . ?
C379 H379 0.9800 . ?
C379 C427 1.530(9) . ?
C379 C535 1.509(10) . ?
C380 H380 0.9300 . ?
C381 H381 0.9800 . ?
C381 C395 1.493(11) . ?
C381 C498 1.343(10) . ?
C381 C519 1.558(11) . ?
C384 H384 0.9300 . ?
C384 C461 1.347(11) . ?
C385 H385 0.9300 . ?
C387 H387 0.9300 . ?
C389 H389 0.9300 . ?
C389 C442 1.425(11) . ?
C390 C415 1.414(10) . ?
C392 H39D 0.9700 . ?
C392 H39E 0.9700 . ?
C392 C508 1.499(13) . ?
C393 H393 0.9800 . ?
C393 C546 1.482(12) . ?
C393 C558 1.516(12) . ?
C394 H394 0.9300 . ?
C394 C399 1.391(11) . ?
C394 C406 1.345(10) . ?
C395 C410 1.421(12) . ?
C395 C431 1.338(11) . ?
C397 C409 1.391(10) . ?
C398 C440 1.377(11) . ?
C398 C506 1.452(14) . ?
C399 H399 0.9300 . ?
C400 H40A 0.9700 . ?
C400 H40B 0.9700 . ?
C401 C530 1.368(12) . ?
C402 H402 0.9300 . ?
C406 H406 0.9300 . ?
C408 H408 0.9300 . ?
C410 H410 0.9300 . ?
C411 H411 0.9300 . ?
C411 C448 1.338(10) . ?
C413 C419 1.470(12) . ?
C414 H414 0.9300 . ?
C414 C467 1.413(11) . ?
C415 C416 1.488(11) . ?
C418 C443 1.376(14) . ?
C418 C542 1.382(14) . ?
C419 C429 1.376(12) . ?
C420 H420 0.9300 . ?
C420 C476 1.352(11) . ?
C421 H42A 0.9600 . ?
C421 H42B 0.9600 . ?
C421 H42C 0.9600 . ?
C422 H42D 0.9600 . ?
C422 H42E 0.9600 . ?
C422 H42F 0.9600 . ?
C423 H42K 0.9700 . ?
C423 H42L 0.9700 . ?
C423 C534 1.567(12) . ?
C424 C455 1.442(11) . ?
C425 H42G 0.9700 . ?
C425 H42H 0.9700 . ?
C425 C551 1.456(12) . ?
C426 C437 1.354(10) . ?
C426 C438 1.470(10) . ?
C426 C498 1.455(11) . ?
C427 H42M 0.9600 . ?
C427 H42N 0.9600 . ?
C427 H42O 0.9600 . ?
C429 H429 0.9300 . ?
C429 C457 1.374(13) . ?
C430 H430 0.9800 . ?
C430 C522 1.529(11) . ?
C430 C531 1.512(11) . ?
C431 C564 1.530(12) . ?
C432 H43A 0.9600 . ?
C432 H43B 0.9600 . ?
C432 H43C 0.9600 . ?
C433 H43D 0.9700 . ?
C433 H43E 0.9700 . ?
C433 C600 1.426(10) . ?
C435 H43F 0.9600 . ?
C435 H43G 0.9600 . ?
C435 H43H 0.9600 . ?
C435 C593 1.505(10) . ?
C436 H436 0.9300 . ?
C436 C496 1.378(12) . ?
C437 C491 1.530(10) . ?
C438 H438 0.9300 . ?
C439 C471 1.433(14) . ?
C441 H441 0.9300 . ?
C441 C460 1.394(11) . ?
C442 H442 0.9300 . ?
C443 C484 1.449(14) . ?
C445 H445 0.9300 . ?
C445 C450 1.403(11) . ?
C446 H446 0.9300 . ?
C446 C447 1.425(12) . ?
C447 H447 0.9300 . ?
C447 C456 1.275(11) . ?
C448 H448 0.9300 . ?
C450 H450 0.9300 . ?
C451 H451 0.9300 . ?
C452 H452 0.9800 . ?
C452 C556 1.546(15) . ?
C455 H455 0.9300 . ?
C455 C563 1.295(13) . ?
C456 H456 0.9300 . ?
C459 H45A 0.9700 . ?
C459 H45B 0.9700 . ?
C459 C545 1.525(13) . ?
C461 H461 0.9300 . ?
C462 H462 0.9300 . ?
C462 C467 1.359(11) . ?
C463 H463 0.9300 . ?
C464 C495 1.474(17) . ?
C465 C526 1.380(13) . ?
C466 H46C 0.9700 . ?
C466 H46D 0.9700 . ?
C466 C499 1.513(12) . ?
C467 H467 0.9300 . ?
C468 H46A 0.9700 . ?
C468 H46B 0.9700 . ?
C468 C517 1.538(12) . ?
C471 H471 0.9300 . ?
C471 C563 1.372(14) . ?
C472 H47D 0.9700 . ?
C472 H47E 0.9700 . ?
C472 C482 1.555(12) . ?
C476 H476 0.9300 . ?
C477 H47A 0.9600 . ?
C477 H47B 0.9600 . ?
C477 H47C 0.9600 . ?
C477 C514 1.552(12) . ?
C478 H47F 0.9700 . ?
C478 H47G 0.9700 . ?
C478 C507 1.594(12) . ?
C481 H48A 0.9700 . ?
C481 H48B 0.9700 . ?
C481 C498 1.529(11) . ?
C482 H482 0.9800 . ?
C482 C505 1.435(14) . ?
C484 C496 1.396(14) . ?
C484 C566 1.413(14) . ?
C485 C503 1.507(18) . ?
C485 C588 1.466(17) . ?
C487 H48C 0.9600 . ?
C487 H48D 0.9600 . ?
C487 H48E 0.9600 . ?
C490 H49A 0.9700 . ?
C490 H49B 0.9700 . ?
C490 C603 1.662(14) . ?
C491 H49C 0.9600 . ?
C491 H49D 0.9600 . ?
C491 H49E 0.9600 . ?
C494 H49F 0.9700 . ?
C494 H49G 0.9700 . ?
C494 C570 1.475(12) . ?
C495 C575 1.386(16) . ?
C498 H498 0.9800 . ?
C499 H499 0.9800 . ?
C499 C537 1.386(13) . ?
C500 C526 1.374(14) . ?
C500 C555 1.496(15) . ?
C502 H502 0.9800 . ?
C502 C525 1.571(13) . ?
C502 C562 1.545(12) . ?
C503 C515 1.354(15) . ?
C504 H50D 0.9700 . ?
C504 H50E 0.9700 . ?
C504 C539 1.363(18) . ?
C505 H50F 0.9600 . ?
C505 H50G 0.9600 . ?
C505 H50H 0.9600 . ?
C506 H506 0.9300 . ?
C506 C567 1.297(14) . ?
C507 H507 0.9800 . ?
C508 H508 0.9800 . ?
C508 C547 1.595(15) . ?
C510 H51F 0.9700 . ?
C510 H51G 0.9700 . ?
C510 C516 1.542(13) . ?
C511 H51A 0.9600 . ?
C511 H51B 0.9600 . ?
C511 H51C 0.9600 . ?
C512 H51D 0.9700 . ?
C512 H51E 0.9700 . ?
C512 C553 1.469(12) . ?
C513 H513 0.9800 . ?
C513 C549 1.281(12) . ?
C513 C583 1.509(13) . ?
C514 H514 0.9800 . ?
C514 C602 1.480(15) . ?
C515 H515 0.9300 . ?
C515 C581 1.48(3) . ?
C516 H516 0.9800 . ?
C516 C554 1.547(14) . ?
C516 C579 1.561(15) . ?
C517 H517 0.9800 . ?
C517 C550 1.493(14) . ?
C517 C590 1.477(15) . ?
C519 H51H 0.9700 . ?
C519 H51I 0.9700 . ?
C519 C574 1.457(13) . ?
C522 H52A 0.9600 . ?
C522 H52B 0.9600 . ?
C522 H52C 0.9600 . ?
C523 H52D 0.9700 . ?
C523 H52E 0.9700 . ?
C523 C565 1.441(12) . ?
C525 H52F 0.9600 . ?
C525 H52G 0.9600 . ?
C525 H52H 0.9600 . ?
C526 H526 0.9300 . ?
C527 H52I 0.9600 . ?
C527 H52J 0.9600 . ?
C527 H52K 0.9600 . ?
C530 H530 0.9300 . ?
C530 C567 1.379(14) . ?
C531 H53A 0.9600 . ?
C531 H53B 0.9600 . ?
C531 H53C 0.9600 . ?
C532 H53F 0.9700 . ?
C532 H53G 0.9700 . ?
C532 C577 1.638(19) . ?
C534 H534 0.9800 . ?
C534 C594 1.443(18) . ?
C535 H53H 0.9600 . ?
C535 H53I 0.9600 . ?
C535 H53J 0.9600 . ?
C537 H53K 0.9600 . ?
C537 H53L 0.9600 . ?
C537 H53M 0.9600 . ?
C538 H53D 0.9700 . ?
C538 H53E 0.9700 . ?
C539 H539 0.9800 . ?
C542 H542 0.9300 . ?
C544 H54D 0.9600 . ?
C544 H54E 0.9600 . ?
C544 H54F 0.9600 . ?
C544 C557 1.569(16) . ?
C545 H545 0.9800 . ?
C545 C599 1.577(15) . ?
C546 H54G 0.9600 . ?
C546 H54H 0.9600 . ?
C546 H54I 0.9600 . ?
C547 H54J 0.9602 . ?
C547 H54K 0.9602 . ?
C547 H54L 0.9601 . ?
C548 H54M 0.9700 . ?
C548 H54N 0.9700 . ?
C549 H54A 0.9600 . ?
C549 H54B 0.9600 . ?
C549 H54C 0.9600 . ?
C550 H55A 0.9600 . ?
C550 H55B 0.9600 . ?
C550 H55C 0.9600 . ?
C551 H551 0.9800 . ?
C553 H55D 0.9700 . ?
C553 H55E 0.9700 . ?
C553 C565 1.384(14) . ?
C554 H55I 0.9600 . ?
C554 H55J 0.9600 . ?
C554 H55K 0.9600 . ?
C556 H55F 0.9600 . ?
C556 H55G 0.9600 . ?
C556 H55H 0.9600 . ?
C557 H557 0.9800 . ?
C558 H55L 0.9600 . ?
C558 H55M 0.9600 . ?
C558 H55N 0.9600 . ?
C562 H56F 0.9600 . ?
C562 H56G 0.9600 . ?
C562 H56H 0.9600 . ?
C563 H563 0.9300 . ?
C564 H56I 0.9600 . ?
C564 H56J 0.9600 . ?
C564 H56K 0.9600 . ?
C565 H56A 0.9700 . ?
C565 H56B 0.9700 . ?
C566 H566 0.9300 . ?
C567 H567 0.9300 . ?
C568 H568 0.9800 . ?
C568 C573 1.450(19) . ?
C569 H56L 0.9600 . ?
C569 H56M 0.9600 . ?
C569 H56N 0.9600 . ?
C569 C570 1.515(15) . ?
C570 H570 0.9800 . ?
C573 H57A 0.9700 . ?
C573 H57B 0.9700 . ?
C574 H57C 0.9700 . ?
C574 H57D 0.9700 . ?
C575 H575 0.9300 . ?
C577 H577 0.9800 . ?
C579 H57E 0.9600 . ?
C579 H57F 0.9600 . ?
C579 H57G 0.9600 . ?
C581 H581 0.9300 . ?
C581 C584 1.29(4) . ?
C583 H58A 0.9600 . ?
C583 H58B 0.9600 . ?
C583 H58C 0.9600 . ?
C584 H584 0.9300 . ?
C584 C588 1.43(3) . ?
C590 H59A 0.9600 . ?
C590 H59B 0.9600 . ?
C590 H59C 0.9600 . ?
C593 H593 0.9800 . ?
C594 H59G 0.9600 . ?
C594 H59H 0.9600 . ?
C594 H59I 0.9600 . ?
C599 H59D 0.9600 . ?
C599 H59E 0.9600 . ?
C599 H59F 0.9600 . ?
C600 H600 0.9800 . ?
C602 H60A 0.9600 . ?
C602 H60B 0.9600 . ?
C602 H60C 0.9600 . ?
C603 H603 0.9800 . ?
S04 O139 1.507(5) . ?
S04 C405 1.734(7) . ?
S04 C473 1.729(7) . ?
C405 H40C 0.9600 . ?
C405 H40D 0.9600 . ?
C405 H40E 0.9600 . ?
C473 H47H 0.9600 . ?
C473 H47I 0.9600 . ?
C473 H47J 0.9600 . ?
S05 O219 1.519(5) . ?
S05 C475 1.767(7) . ?
S05 C497 1.765(8) . ?
C475 H47K 0.9600 . ?
C475 H47L 0.9600 . ?
C475 H47M 0.9600 . ?
C497 H49H 0.9600 . ?
C497 H49I 0.9600 . ?
C497 H49J 0.9600 . ?
S07 O283 1.537(7) . ?
S07 C391 1.788(7) . ?
S07 C576 1.715(10) . ?
O486 H48F 0.8502 . ?
O486 H48G 0.8506 . ?
C391 H39F 0.9600 . ?
C391 H39G 0.9600 . ?
C391 H39H 0.9600 . ?
C576 H57H 0.9600 . ?
C576 H57I 0.9600 . ?
C576 H57J 0.9600 . ?
S11 O469 1.429(8) . ?
S11 C536 1.722(10) . ?
S11 C560 1.657(10) . ?
C536 H53N 0.9600 . ?
C536 H53O 0.9600 . ?
C536 H53P 0.9600 . ?
C560 H56O 0.9760 . ?
C560 H56P 0.9757 . ?
C560 H56Q 0.9763 . ?

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
C267 S01 C222 92.6(4) . . ?
C264 S02 C207 92.9(4) . . ?
C296 S03 C437 92.4(4) . . ?
C431 S06 C331 92.7(5) . . ?
O049 S08 C487 110.4(4) . . ?
O049 S08 C527 120.5(5) . . ?
C527 S08 C487 103.1(5) . . ?
C064 O10 C298 116.7(5) . . ?
C132 O022 C272 117.1(6) . . ?
C124 O023 C315 118.6(5) . . ?
C168 O024 C373 116.6(6) . . ?
C258 O031 C328 117.6(5) . . ?
C228 O039 C305 118.7(6) . . ?
C260 O046 C368 116.6(6) . . ?
C074 O051 C433 118.9(6) . . ?
C259 O057 C400 119.7(6) . . ?
C306 O061 C392 116.2(6) . . ?
C223 O067 C355 117.5(5) . . ?
C276 O085 C425 118.3(6) . . ?
C158 O094 C490 116.6(6) . . ?
C187 O105 C423 119.4(7) . . ?
C354 O106 C466 118.6(7) . . ?
C409 O138 C378 118.4(6) . . ?
C352 O141 C472 118.5(8) . . ?
C284 O161 C468 113.7(6) . . ?
C390 O174 C459 117.9(6) . . ?
C363 O180 C478 117.3(7) . . ?
C412 O246 C510 117.5(7) . . ?
C440 O262 C494 121.5(8) . . ?
C345 O333 C532 117.4(9) . . ?
C460 O366 C548 116.6(7) . . ?
C465 O382 C504 119.5(10) . . ?
C457 O434 C573 119.0(10) . . ?
C496 O453 C538 116.7(9) . . ?
C555 O488 H488 109.6 . . ?
C9 O589 C22 106(2) . . ?
C028 N09 H09 115.3 . . ?
C028 N09 C043 129.5(5) . . ?
C043 N09 H09 115.3 . . ?
C109 N12 C043 117.5(5) . . ?
C037 N015 C092 116.8(5) . . ?
C083 N018 C100 116.4(5) . . ?
C080 N019 H019 115.6 . . ?
C091 N019 H019 115.6 . . ?
C091 N019 C080 128.8(6) . . ?
N063 N020 H020 119.4 . . ?
C154 N020 H020 119.4 . . ?
C154 N020 N063 121.2(5) . . ?
C033 N021 C080 118.1(5) . . ?
C109 N026 H026 114.5 . . ?
C165 N026 H026 114.5 . . ?
C165 N026 C109 131.0(6) . . ?
C117 N027 C114 118.3(6) . . ?
C159 N029 C103 116.4(6) . . ?
C240 N030 C209 116.6(6) . . ?
C268 N032 C079 117.7(5) . . ?
C025 N034 C093 117.5(6) . . ?
C084 N035 H035 115.4 . . ?
C127 N035 H035 115.4 . . ?
C127 N035 C084 129.1(6) . . ?
C112 N036 C120 116.4(6) . . ?
C221 N040 C224 117.3(6) . . ?
C229 N041 C079 117.7(6) . . ?
C197 N042 C148 117.6(6) . . ?
C227 N047 C123 115.0(6) . . ?
C103 N048 C347 117.8(6) . . ?
C211 N050 C073 118.5(5) . . ?
C033 N052 H052 113.4 . . ?
C196 N052 H052 113.3 . . ?
C196 N052 C033 133.3(6) . . ?
C164 N055 C205 115.5(6) . . ?
C199 N059 C150 116.3(6) . . ?
C146 N060 H060 114.6 . . ?
C146 N060 C149 130.8(6) . . ?
C149 N060 H060 114.6 . . ?
C194 N062 C126 119.5(6) . . ?
N020 N063 H063 121.2 . . ?
C045 N063 N020 117.5(5) . . ?
C045 N063 H063 121.2 . . ?
C044 N068 H068 115.9 . . ?
C044 N068 C133 128.3(6) . . ?
C133 N068 H068 115.9 . . ?
C134 N070 H070 115.4 . . ?
C218 N070 H070 115.4 . . ?
C218 N070 C134 129.2(6) . . ?
C321 N071 C117 117.1(6) . . ?
C166 N075 C160 114.8(6) . . ?
C172 N076 C163 120.0(6) . . ?
C257 N077 C209 115.1(6) . . ?
C170 N081 H081 115.3 . . ?
C170 N081 C221 129.4(6) . . ?
C221 N081 H081 115.3 . . ?
C252 N088 H088 115.5 . . ?
C252 N088 C256 128.9(8) . . ?
C256 N088 H088 115.5 . . ?
C152 N098 H098 114.7 . . ?
C152 N098 C240 130.7(6) . . ?
C240 N098 H098 114.6 . . ?
O220 N104 O266 123.9(7) . . ?
O220 N104 C210 117.2(7) . . ?
O266 N104 C210 118.8(7) . . ?
N198 N110 H110 121.7 . . ?
C215 N110 H110 121.7 . . ?
C215 N110 N198 116.7(6) . . ?
C313 N116 H116 114.9 . . ?
C347 N116 H116 114.9 . . ?
C347 N116 C313 130.2(6) . . ?
C252 N118 C199 116.8(7) . . ?
C321 N121 H121 114.5 . . ?
C396 N121 H121 114.5 . . ?
C396 N121 C321 130.9(8) . . ?
C115 N122 H122 114.1 . . ?
C115 N122 C261 131.8(7) . . ?
C261 N122 H122 114.1 . . ?
C224 N125 H125 116.2 . . ?
C322 N125 H125 116.1 . . ?
C322 N125 C224 127.7(6) . . ?
C090 N129 H129 115.6 . . ?
C225 N129 H129 115.6 . . ?
C225 N129 C090 128.9(6) . . ?
C351 N130 C312 117.8(7) . . ?
C089 N131 C120 122.2(6) . . ?
N173 N140 H140 118.9 . . ?
C367 N140 H140 118.9 . . ?
C367 N140 N173 122.1(7) . . ?
C113 N142 C195 117.0(6) . . ?
C269 N144 H144 117.1 . . ?
C310 N144 H144 117.1 . . ?
C310 N144 C269 125.9(7) . . ?
N245 N151 H151 119.4 . . ?
N245 N151 C274 121.2(6) . . ?
C274 N151 H151 119.4 . . ?
C294 N153 H153 116.2 . . ?
C332 N153 H153 116.2 . . ?
C332 N153 C294 127.5(6) . . ?
C182 N155 H155 114.9 . . ?
C182 N155 C229 130.2(6) . . ?
C229 N155 H155 114.9 . . ?
C292 N162 C177 119.2(6) . . ?
C214 N171 H171 120.2 . . ?
C214 N171 C316 119.5(6) . . ?
C316 N171 H171 120.2 . . ?
N140 N173 H173 122.7 . . ?
C416 N173 N140 114.6(6) . . ?
C416 N173 H173 122.7 . . ?
C090 N175 C123 119.6(6) . . ?
C307 N176 C323 120.4(7) . . ?
C247 N178 C374 116.7(7) . . ?
C320 N181 C318 118.7(7) . . ?
O099 N184 C119 118.0(6) . . ?
O128 N184 O099 125.5(7) . . ?
O128 N184 C119 116.4(7) . . ?
C287 N189 C323 119.0(7) . . ?
N110 N198 H198 120.4 . . ?
C362 N198 N110 119.1(7) . . ?
C362 N198 H198 120.4 . . ?
C383 N204 H204 117.1 . . ?
C383 N204 C424 125.9(8) . . ?
C424 N204 H204 117.1 . . ?
C126 N230 C167 123.3(6) . . ?
C419 N231 C319 117.0(7) . . ?
C308 N235 C195 116.9(6) . . ?
C307 N236 H236 113.1 . . ?
C413 N236 H236 113.1 . . ?
C413 N236 C307 133.7(8) . . ?
C439 N238 C424 120.0(9) . . ?
C290 N239 C443 116.8(9) . . ?
N151 N245 H245 120.9 . . ?
C297 N245 N151 118.1(7) . . ?
C297 N245 H245 121.0 . . ?
C335 N250 C275 118.7(7) . . ?
C308 N279 H279 114.1 . . ?
C308 N279 C386 131.7(7) . . ?
C386 N279 H279 114.1 . . ?
C319 N295 C237 118.8(7) . . ?
C439 N299 H299 115.5 . . ?
C464 N299 H299 115.5 . . ?
C464 N299 C439 129.0(11) . . ?
C500 N343 C350 116.8(8) . . ?
O353 N356 C401 119.5(10) . . ?
O454 N356 O353 119.0(11) . . ?
O454 N356 C401 121.0(9) . . ?
C415 N364 C335 123.9(8) . . ?
C495 N388 C485 118.9(13) . . ?
C503 N404 H404 119.0 . . ?
C503 N404 C555 122.1(11) . . ?
C555 N404 H404 118.9 . . ?
O428 N444 C418 119.6(11) . . ?
O449 N444 O428 118.3(13) . . ?
O449 N444 C418 121.9(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C534 C1 H1A 109.5 . . ?
C534 C1 H1B 109.5 . . ?
C534 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C551 C2 H2A 109.5 . . ?
C551 C2 H2B 109.5 . . ?
C551 C2 H2C 109.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C551 C3 H3A 109.4 . . ?
C551 C3 H3B 109.5 . . ?
C551 C3 H3C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C482 C5 H5A 109.5 . . ?
C482 C5 H5B 109.4 . . ?
C482 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C600 C6 H6A 109.4 . . ?
C600 C6 H6B 109.6 . . ?
C600 C6 H6C 109.4 . . ?
C39 C7 H7 104.1 . . ?
C190 C7 H7 104.0 . . ?
C190 C7 C39 127.1(19) . . ?
C190 C7 C538 107.2(17) . . ?
C538 C7 H7 104.1 . . ?
C538 C7 C39 108.1(16) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C499 C8 H8A 109.5 . . ?
C499 C8 H8B 109.5 . . ?
C499 C8 H8C 109.5 . . ?
O589 C9 C588 103(3) . . ?
C575 C9 O589 138(4) . . ?
C575 C9 C588 117.3(17) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C452 C10 H10A 109.4 . . ?
C452 C10 H10B 109.5 . . ?
C452 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C603 C11 H11A 109.3 . . ?
C603 C11 H11B 109.5 . . ?
C603 C11 H11C 109.6 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C600 C12 H12A 109.6 . . ?
C600 C12 H12B 109.4 . . ?
C600 C12 H12C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C14 H14A 109.5 . . ?
C25 C14 H14B 109.5 . . ?
C25 C14 H14C 109.4 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C508 C15 H15A 109.5 . . ?
C508 C15 H15B 109.5 . . ?
C508 C15 H15C 109.4 . . ?
C542 C16 H16 121.3 . . ?
C542 C16 C566 117.5(13) . . ?
C566 C16 H16 121.2 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C545 C17 H17A 109.5 . . ?
C545 C17 H17B 109.4 . . ?
C545 C17 H17C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C557 C20 H20A 109.5 . . ?
C557 C20 H20B 109.4 . . ?
C557 C20 H20C 109.5 . . ?
O589 C22 H22A 107.7 . . ?
O589 C22 H22B 107.8 . . ?
O589 C22 C26 118.5(17) . . ?
H22A C22 H22B 107.1 . . ?
C26 C22 H22A 107.6 . . ?
C26 C22 H22B 107.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C507 C23 H23A 109.4 . . ?
C507 C23 H23B 109.5 . . ?
C507 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C577 C24 H24A 109.5 . . ?
C577 C24 H24B 109.5 . . ?
C577 C24 H24C 109.4 . . ?
N034 C025 C028 117.2(6) . . ?
N034 C025 C241 123.5(7) . . ?
C241 C025 C028 119.3(7) . . ?
C14 C25 H25 112.7 . . ?
C78 C25 C14 109.3(14) . . ?
C78 C25 H25 112.7 . . ?
C548 C25 C14 102.9(12) . . ?
C548 C25 H25 112.7 . . ?
C548 C25 C78 105.9(15) . . ?
C22 C26 H26 109.3 . . ?
C22 C26 C29 115.4(18) . . ?
C27 C26 C22 93.9(15) . . ?
C27 C26 H26 109.6 . . ?
C27 C26 C29 118.2(13) . . ?
C29 C26 H26 109.4 . . ?
C26 C27 H27A 112.5 . . ?
C26 C27 H27B 112.8 . . ?
C26 C27 H27C 112.9 . . ?
H27A C27 H27B 106.1 . . ?
H27A C27 H27C 106.0 . . ?
H27B C27 H27C 106.0 . . ?
O014 C028 N09 125.5(6) . . ?
O014 C028 C025 122.2(6) . . ?
N09 C028 C025 112.3(6) . . ?
C26 C29 H29A 110.7 . . ?
C26 C29 H29B 110.7 . . ?
C26 C29 H29C 110.6 . . ?
H29A C29 H29B 108.2 . . ?
H29A C29 H29C 108.2 . . ?
H29B C29 H29C 108.2 . . ?
N021 C033 N052 113.2(5) . . ?
N021 C033 C135 124.9(5) . . ?
C135 C033 N052 121.9(6) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C603 C34 H34A 109.5 . . ?
C603 C34 H34B 109.4 . . ?
C603 C34 H34C 109.6 . . ?
N015 C037 C091 116.7(6) . . ?
N015 C037 C137 124.8(7) . . ?
C137 C037 C091 118.6(6) . . ?
C7 C39 H39A 109.5 . . ?
C7 C39 H39B 109.4 . . ?
C7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H42I C42 H42J 106.4 . . ?
C481 C42 H42I 106.3 . . ?
C481 C42 H42J 106.3 . . ?
C574 C42 H42I 106.2 . . ?
C574 C42 H42J 106.4 . . ?
C574 C42 C481 124.1(11) . . ?
N12 C043 N09 112.5(5) . . ?
N12 C043 C136 123.1(6) . . ?
C136 C043 N09 124.4(6) . . ?
O017 C044 N068 125.7(6) . . ?
O017 C044 C083 121.9(6) . . ?
N068 C044 C083 112.3(6) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C568 C44 H44A 109.5 . . ?
C568 C44 H44B 109.6 . . ?
C568 C44 H44C 109.4 . . ?
O016 C045 N063 119.4(6) . . ?
O016 C045 C089 122.8(7) . . ?
N063 C045 C089 117.8(6) . . ?
H45C C45 H45D 109.5 . . ?
H45C C45 H45E 109.5 . . ?
H45D C45 H45E 109.5 . . ?
C570 C45 H45C 109.5 . . ?
C570 C45 H45D 109.4 . . ?
C570 C45 H45E 109.5 . . ?
H50A C50 H50B 108.9 . . ?
H50A C50 H50C 108.9 . . ?
H50B C50 H50C 108.9 . . ?
C539 C50 H50A 109.9 . . ?
C539 C50 H50B 110.0 . . ?
C539 C50 H50C 110.2 . . ?
C064 C054 C100 118.6(6) . . ?
C064 C054 C193 124.4(7) . . ?
C193 C054 C100 117.0(7) . . ?
H56C C56 H56D 89.8 . . ?
H56C C56 H56E 89.9 . . ?
H56D C56 H56E 89.8 . . ?
C568 C56 H56C 125.4 . . ?
C568 C56 H56D 125.4 . . ?
C568 C56 H56E 125.4 . . ?
H62A C62 H62B 108.4 . . ?
H62A C62 H62C 108.5 . . ?
H62B C62 H62C 108.5 . . ?
C539 C62 H62A 110.7 . . ?
C539 C62 H62B 110.2 . . ?
C539 C62 H62C 110.5 . . ?
O10 C064 C054 115.1(6) . . ?
O10 C064 C065 124.2(7) . . ?
C065 C064 C054 120.7(6) . . ?
C064 C065 H065 121.8 . . ?
C064 C065 C083 116.3(6) . . ?
C083 C065 H065 121.8 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C577 C73 H73A 109.5 . . ?
C577 C73 H73B 109.4 . . ?
C577 C73 H73C 109.5 . . ?
N050 C073 C084 118.9(6) . . ?
N050 C073 C188 121.6(6) . . ?
C084 C073 C188 119.5(6) . . ?
O051 C074 C086 113.9(7) . . ?
C137 C074 O051 126.2(7) . . ?
C137 C074 C086 119.9(6) . . ?
C25 C78 H78A 109.6 . . ?
C25 C78 H78B 109.6 . . ?
C25 C78 H78C 109.8 . . ?
H78A C78 H78B 109.3 . . ?
H78A C78 H78C 109.3 . . ?
H78B C78 H78C 109.3 . . ?
H79A C79 H79B 109.4 . . ?
H79A C79 H79C 109.4 . . ?
H79B C79 H79C 109.4 . . ?
C507 C79 H79A 109.5 . . ?
C507 C79 H79B 109.5 . . ?
C507 C79 H79C 109.5 . . ?
N032 C079 C101 121.0(7) . . ?
N041 C079 N032 115.4(5) . . ?
N041 C079 C101 123.6(6) . . ?
N019 C080 C111 125.0(6) . . ?
N021 C080 N019 112.5(6) . . ?
N021 C080 C111 122.5(6) . . ?
N018 C083 C044 116.8(6) . . ?
N018 C083 C065 126.7(6) . . ?
C065 C083 C044 116.5(6) . . ?
C073 C084 N035 116.6(6) . . ?
C203 C084 N035 121.5(6) . . ?
C203 C084 C073 121.8(6) . . ?
C092 C086 C074 115.2(7) . . ?
C330 C086 C074 124.7(6) . . ?
C330 C086 C092 120.0(7) . . ?
C148 C087 C270 118.5(7) . . ?
C148 C087 C354 116.7(7) . . ?
C270 C087 C354 124.8(7) . . ?
N131 C089 C045 115.4(6) . . ?
N131 C089 C124 117.4(6) . . ?
C124 C089 C045 127.2(7) . . ?
N129 C090 C200 121.9(7) . . ?
N175 C090 N129 113.2(6) . . ?
N175 C090 C200 124.8(6) . . ?
O013 C091 N019 124.2(7) . . ?
O013 C091 C037 121.9(6) . . ?
N019 C091 C037 113.8(6) . . ?
N015 C092 C086 123.7(6) . . ?
N015 C092 C134 118.6(6) . . ?
C086 C092 C134 117.7(7) . . ?
N034 C093 C115 117.3(6) . . ?
N034 C093 C273 123.1(7) . . ?
C273 C093 C115 119.6(7) . . ?
N018 C100 C054 120.9(7) . . ?
C119 C100 N018 120.0(6) . . ?
C119 C100 C054 118.9(6) . . ?
C079 C101 C158 118.1(6) . . ?
C291 C101 C079 116.0(7) . . ?
C291 C101 C158 125.9(7) . . ?
C120 C102 C168 116.5(7) . . ?
C120 C102 C202 119.9(6) . . ?
C202 C102 C168 123.4(7) . . ?
N029 C103 C248 121.9(7) . . ?
N048 C103 N029 114.4(6) . . ?
N048 C103 C248 123.7(7) . . ?
N12 C109 N026 114.0(5) . . ?
N12 C109 C213 124.3(6) . . ?
C213 C109 N026 121.7(6) . . ?
C080 C111 H111 121.1 . . ?
C080 C111 C242 117.7(6) . . ?
C242 C111 H111 121.2 . . ?
N036 C112 C152 116.8(6) . . ?
N036 C112 C217 126.9(7) . . ?
C217 C112 C152 116.1(7) . . ?
N142 C113 C225 117.8(7) . . ?
N142 C113 C301 126.0(6) . . ?
C301 C113 C225 116.1(7) . . ?
N027 C114 C170 118.0(6) . . ?
N027 C114 C280 122.5(7) . . ?
C280 C114 C170 119.4(6) . . ?
N122 C115 C093 113.2(6) . . ?
N122 C115 C389 126.5(8) . . ?
C389 C115 C093 120.2(7) . . ?
N027 C117 N071 116.5(6) . . ?
N027 C117 C206 124.0(7) . . ?
N071 C117 C206 119.5(7) . . ?
C100 C119 N184 120.7(6) . . ?
C100 C119 C249 122.5(6) . . ?
C249 C119 N184 116.8(7) . . ?
N036 C120 N131 117.0(6) . . ?
N036 C120 C102 124.4(6) . . ?
C102 C120 N131 118.5(6) . . ?
N047 C123 N175 116.9(7) . . ?
N047 C123 C233 125.2(6) . . ?
N175 C123 C233 117.9(7) . . ?
O023 C124 C089 115.2(6) . . ?
C202 C124 O023 124.0(6) . . ?
C202 C124 C089 120.8(7) . . ?
N230 C126 N062 119.9(7) . . ?
N230 C126 C192 120.9(7) . . ?
C192 C126 N062 119.2(7) . . ?
O097 C127 N035 125.2(7) . . ?
O097 C127 C166 119.5(6) . . ?
N035 C127 C166 115.2(7) . . ?
O022 C132 C167 115.1(7) . . ?
O022 C132 C334 123.3(7) . . ?
C334 C132 C167 121.6(8) . . ?
N068 C133 C148 115.1(6) . . ?
C145 C133 N068 125.3(6) . . ?
C145 C133 C148 119.5(6) . . ?
N070 C134 C092 112.7(6) . . ?
C311 C134 N070 126.1(6) . . ?
C311 C134 C092 121.1(6) . . ?
C033 C135 H135 122.2 . . ?
C242 C135 C033 115.6(6) . . ?
C242 C135 H135 122.2 . . ?
C043 C136 H136 120.3 . . ?
C336 C136 C043 119.4(6) . . ?
C336 C136 H136 120.3 . . ?
C037 C137 H137 120.3 . . ?
C074 C137 C037 119.5(6) . . ?
C074 C137 H137 120.2 . . ?
C133 C145 H145 119.9 . . ?
C133 C145 C254 120.1(7) . . ?
C254 C145 H145 119.9 . . ?
O056 C146 N060 122.6(7) . . ?
O056 C146 C247 122.4(6) . . ?
N060 C146 C247 115.0(7) . . ?
N042 C148 C087 122.5(6) . . ?
N042 C148 C133 117.7(5) . . ?
C087 C148 C133 119.8(7) . . ?
N060 C149 C205 115.1(7) . . ?
C191 C149 N060 125.6(6) . . ?
C191 C149 C205 119.3(7) . . ?
N059 C150 C182 115.0(6) . . ?
C341 C150 N059 127.1(7) . . ?
C341 C150 C182 117.9(6) . . ?
O082 C152 N098 126.4(7) . . ?
O082 C152 C112 124.0(7) . . ?
N098 C152 C112 109.6(6) . . ?
O107 C154 N020 123.4(7) . . ?
O107 C154 C172 124.6(7) . . ?
N020 C154 C172 111.8(6) . . ?
O094 C158 C101 115.1(6) . . ?
C234 C158 O094 124.8(7) . . ?
C234 C158 C101 120.0(6) . . ?
N029 C159 C165 115.5(6) . . ?
N029 C159 C380 127.5(6) . . ?
C380 C159 C165 117.0(7) . . ?
N075 C160 C169 123.6(7) . . ?
N075 C160 C210 119.7(6) . . ?
C169 C160 C210 116.7(7) . . ?
N076 C163 C296 115.6(6) . . ?
N076 C163 C376 120.8(6) . . ?
C376 C163 C296 123.6(7) . . ?
N055 C164 C183 125.0(7) . . ?
N055 C164 C332 118.1(7) . . ?
C183 C164 C332 117.0(7) . . ?
O066 C165 N026 123.6(6) . . ?
O066 C165 C159 122.0(6) . . ?
N026 C165 C159 114.3(6) . . ?
N075 C166 C127 117.0(6) . . ?
N075 C166 C265 126.5(6) . . ?
C265 C166 C127 116.4(7) . . ?
N230 C167 C215 117.1(7) . . ?
C132 C167 N230 115.0(7) . . ?
C132 C167 C215 127.9(8) . . ?
O024 C168 C102 114.3(7) . . ?
O024 C168 C217 125.6(7) . . ?
C217 C168 C102 120.1(7) . . ?
C160 C169 C276 117.6(7) . . ?
C160 C169 C372 119.5(8) . . ?
C276 C169 C372 122.8(7) . . ?
O053 C170 N081 124.5(7) . . ?
O053 C170 C114 120.8(6) . . ?
N081 C170 C114 114.7(6) . . ?
N076 C172 C154 116.2(6) . . ?
N076 C172 C384 122.5(6) . . ?
C384 C172 C154 121.3(7) . . ?
N162 C177 C274 115.2(7) . . ?
N162 C177 C406 122.7(7) . . ?
C406 C177 C274 122.1(8) . . ?
O078 C182 N155 125.4(7) . . ?
O078 C182 C150 122.1(7) . . ?
N155 C182 C150 112.4(6) . . ?
C164 C183 H183 119.8 . . ?
C306 C183 C164 120.4(7) . . ?
C306 C183 H183 119.8 . . ?
C200 C186 H186 120.0 . . ?
C233 C186 H186 120.1 . . ?
C233 C186 C200 119.9(7) . . ?
O105 C187 C273 114.7(8) . . ?
C241 C187 O105 125.1(9) . . ?
C241 C187 C273 120.2(7) . . ?
C208 C188 C073 117.8(7) . . ?
C223 C188 C073 117.8(6) . . ?
C223 C188 C208 124.4(6) . . ?
C7 C190 H19A 113.3 . . ?
C7 C190 H19B 113.4 . . ?
C7 C190 H19C 113.4 . . ?
H19A C190 H19B 105.3 . . ?
H19A C190 H19C 105.4 . . ?
H19B C190 H19C 105.3 . . ?
C149 C191 H191 118.8 . . ?
C149 C191 C340 122.4(7) . . ?
C340 C191 H191 118.8 . . ?
C126 C192 C259 118.0(7) . . ?
C334 C192 C126 117.1(7) . . ?
C334 C192 C259 124.8(6) . . ?
C054 C193 H193 119.3 . . ?
C216 C193 C054 121.5(7) . . ?
C216 C193 H193 119.2 . . ?
N062 C194 C256 115.9(7) . . ?
N062 C194 C293 125.1(7) . . ?
C293 C194 C256 119.0(8) . . ?
N142 C195 N235 114.7(6) . . ?
N142 C195 C282 123.1(7) . . ?
N235 C195 C282 122.1(6) . . ?
O058 C196 N052 124.5(7) . . ?
O058 C196 C268 122.2(7) . . ?
N052 C196 C268 113.2(6) . . ?
N042 C197 C261 117.1(6) . . ?
N042 C197 C326 123.3(8) . . ?
C326 C197 C261 119.5(7) . . ?
N059 C199 N118 112.9(7) . . ?
N059 C199 C303 123.5(6) . . ?
N118 C199 C303 123.6(7) . . ?
C090 C200 H200 121.6 . . ?
C186 C200 C090 116.7(7) . . ?
C186 C200 H200 121.7 . . ?
C102 C202 H202 119.5 . . ?
C124 C202 C102 121.1(6) . . ?
C124 C202 H202 119.5 . . ?
C084 C203 H203 120.9 . . ?
C084 C203 C271 118.1(6) . . ?
C271 C203 H203 120.9 . . ?
N055 C205 C149 117.8(7) . . ?
N055 C205 C251 125.2(6) . . ?
C251 C205 C149 117.0(7) . . ?
C117 C206 C260 115.6(7) . . ?
C117 C206 C304 118.6(7) . . ?
C304 C206 C260 125.7(7) . . ?
C309 C207 S02 108.9(6) . . ?
C309 C207 C318 130.5(7) . . ?
C318 C207 S02 120.5(6) . . ?
C188 C208 H208 119.2 . . ?
C271 C208 C188 121.6(6) . . ?
C271 C208 H208 119.2 . . ?
N030 C209 C344 121.7(8) . . ?
N077 C209 N030 114.0(6) . . ?
N077 C209 C344 124.2(7) . . ?
C160 C210 N104 120.8(6) . . ?
C285 C210 N104 115.8(8) . . ?
C285 C210 C160 123.4(7) . . ?
N050 C211 C218 118.6(6) . . ?
N050 C211 C327 122.5(7) . . ?
C327 C211 C218 118.7(7) . . ?
C264 C212 C281 124.4(7) . . ?
C264 C212 C309 111.3(7) . . ?
C309 C212 C281 124.3(7) . . ?
C109 C213 H213 121.6 . . ?
C109 C213 C336 116.7(6) . . ?
C336 C213 H213 121.7 . . ?
N171 C214 C322 117.8(7) . . ?
N171 C214 C441 124.0(7) . . ?
C441 C214 C322 118.3(8) . . ?
O108 C215 N110 121.7(7) . . ?
O108 C215 C167 118.9(8) . . ?
N110 C215 C167 119.3(7) . . ?
C193 C216 H216 118.7 . . ?
C193 C216 C249 122.6(7) . . ?
C249 C216 H216 118.7 . . ?
C112 C217 H217 122.2 . . ?
C168 C217 C112 115.7(6) . . ?
C168 C217 H217 122.2 . . ?
O143 C218 N070 125.1(7) . . ?
O143 C218 C211 121.0(6) . . ?
N070 C218 C211 113.9(6) . . ?
N040 C221 N081 113.8(6) . . ?
N040 C221 C253 122.9(7) . . ?
C253 C221 N081 123.3(7) . . ?
C277 C222 S01 110.9(6) . . ?
C277 C222 C432 127.9(7) . . ?
C432 C222 S01 121.0(6) . . ?
O067 C223 C188 114.4(6) . . ?
C327 C223 O067 125.4(6) . . ?
C327 C223 C188 120.1(6) . . ?
N040 C224 N125 111.1(6) . . ?
N040 C224 C300 122.6(7) . . ?
C300 C224 N125 126.2(7) . . ?
O069 C225 N129 126.2(6) . . ?
O069 C225 C113 123.7(7) . . ?
N129 C225 C113 110.1(7) . . ?
N047 C227 C339 126.3(7) . . ?
N047 C227 C383 114.7(8) . . ?
C339 C227 C383 119.0(7) . . ?
O039 C228 C233 116.3(8) . . ?
O039 C228 C339 126.2(7) . . ?
C339 C228 C233 117.5(7) . . ?
N041 C229 N155 112.5(6) . . ?
N041 C229 C338 124.5(7) . . ?
N155 C229 C338 123.0(6) . . ?
C123 C233 C228 115.9(7) . . ?
C186 C233 C123 120.9(6) . . ?
C186 C233 C228 123.1(7) . . ?
C158 C234 H234 121.5 . . ?
C158 C234 C268 117.0(7) . . ?
C268 C234 H234 121.5 . . ?
N295 C237 C297 113.2(7) . . ?
C412 C237 N295 122.0(8) . . ?
C412 C237 C297 124.8(8) . . ?
N030 C240 N098 111.9(6) . . ?
N030 C240 C288 126.7(7) . . ?
C288 C240 N098 121.4(7) . . ?
C025 C241 H241 120.8 . . ?
C187 C241 C025 118.5(7) . . ?
C187 C241 H241 120.7 . . ?
C111 C242 H242 119.4 . . ?
C135 C242 C111 121.1(6) . . ?
C135 C242 H242 119.5 . . ?
N178 C247 C146 116.4(7) . . ?
N178 C247 C342 124.6(8) . . ?
C342 C247 C146 118.9(7) . . ?
C103 C248 C360 114.7(8) . . ?
C103 C248 C363 117.9(7) . . ?
C363 C248 C360 127.4(7) . . ?
C119 C249 H249 121.3 . . ?
C216 C249 C119 117.3(7) . . ?
C216 C249 H249 121.3 . . ?
C205 C251 C306 115.4(7) . . ?
C205 C251 C324 122.7(7) . . ?
C324 C251 C306 121.8(7) . . ?
N088 C252 C445 122.4(9) . . ?
N118 C252 N088 113.5(8) . . ?
N118 C252 C445 123.9(7) . . ?
C221 C253 H253 121.2 . . ?
C314 C253 C221 117.5(7) . . ?
C314 C253 H253 121.3 . . ?
C145 C254 H254 119.0 . . ?
C270 C254 C145 122.0(7) . . ?
C270 C254 H254 119.0 . . ?
O156 C256 N088 127.3(8) . . ?
O156 C256 C194 122.0(8) . . ?
N088 C256 C194 110.7(9) . . ?
N077 C257 C313 114.0(6) . . ?
N077 C257 C317 125.2(9) . . ?
C317 C257 C313 120.7(8) . . ?
O031 C258 C282 117.3(6) . . ?
O031 C258 C301 125.2(7) . . ?
C301 C258 C282 117.5(7) . . ?
O057 C259 C192 114.9(7) . . ?
O057 C259 C293 124.1(7) . . ?
C293 C259 C192 121.0(6) . . ?
O046 C260 C206 112.5(7) . . ?
C280 C260 O046 127.9(7) . . ?
C280 C260 C206 119.5(6) . . ?
O255 C261 N122 122.8(8) . . ?
O255 C261 C197 124.5(7) . . ?
N122 C261 C197 112.7(7) . . ?
C269 C263 H263 120.1 . . ?
C269 C263 C448 119.9(8) . . ?
C448 C263 H263 120.0 . . ?
C212 C264 S02 112.6(6) . . ?
C212 C264 C422 128.0(7) . . ?
C422 C264 S02 119.4(6) . . ?
C166 C265 H265 120.4 . . ?
C276 C265 C166 119.3(7) . . ?
C276 C265 H265 120.4 . . ?
C289 C267 S01 111.4(6) . . ?
C289 C267 C312 128.8(7) . . ?
C312 C267 S01 119.8(6) . . ?
N032 C268 C196 114.5(6) . . ?
N032 C268 C234 126.1(6) . . ?
C234 C268 C196 119.4(7) . . ?
N144 C269 C350 113.8(8) . . ?
C263 C269 N144 126.3(7) . . ?
C263 C269 C350 119.8(8) . . ?
C087 C270 H270 120.0 . . ?
C254 C270 C087 120.0(6) . . ?
C254 C270 H270 120.0 . . ?
C203 C271 H271 119.4 . . ?
C208 C271 C203 121.2(7) . . ?
C208 C271 H271 119.4 . . ?
O022 C272 H27D 110.5 . . ?
O022 C272 H27E 110.5 . . ?
O022 C272 C593 106.2(6) . . ?
H27D C272 H27E 108.7 . . ?
C593 C272 H27D 110.5 . . ?
C593 C272 H27E 110.5 . . ?
C187 C273 C093 117.1(7) . . ?
C187 C273 C370 123.0(8) . . ?
C370 C273 C093 119.9(8) . . ?
O190 C274 N151 120.8(7) . . ?
O190 C274 C177 126.3(8) . . ?
N151 C274 C177 112.9(8) . . ?
N250 C275 C377 122.6(8) . . ?
N250 C275 C386 117.5(7) . . ?
C377 C275 C386 119.8(7) . . ?
O085 C276 C169 115.7(7) . . ?
O085 C276 C265 126.5(8) . . ?
C265 C276 C169 117.8(7) . . ?
C222 C277 C346 124.5(7) . . ?
C289 C277 C222 109.9(7) . . ?
C289 C277 C346 125.6(7) . . ?
C114 C280 H280 120.0 . . ?
C260 C280 C114 120.0(6) . . ?
C260 C280 H280 120.0 . . ?
C212 C281 H281 89.8 . . ?
C212 C281 C523 115.9(7) . . ?
C346 C281 C212 123.2(7) . . ?
C346 C281 H281 89.8 . . ?
C346 C281 C523 120.9(7) . . ?
C523 C281 H281 89.8 . . ?
C195 C282 C258 119.1(7) . . ?
C195 C282 C369 116.7(8) . . ?
C258 C282 C369 124.3(7) . . ?
O161 C284 C303 111.1(8) . . ?
C341 C284 O161 128.1(7) . . ?
C341 C284 C303 120.6(7) . . ?
C210 C285 H285 120.8 . . ?
C210 C285 C402 118.3(8) . . ?
C402 C285 H285 120.8 . . ?
C304 C286 H286 122.0 . . ?
C304 C286 C321 116.0(7) . . ?
C321 C286 H286 122.0 . . ?
N189 C287 C396 119.1(8) . . ?
N189 C287 C463 126.1(8) . . ?
C463 C287 C396 114.8(9) . . ?
C240 C288 H288 120.8 . . ?
C385 C288 C240 118.5(8) . . ?
C385 C288 H288 120.8 . . ?
C267 C289 C277 115.3(7) . . ?
C267 C289 H289 122.3 . . ?
C277 C289 H289 122.4 . . ?
N239 C290 C310 115.6(9) . . ?
N239 C290 C436 125.3(9) . . ?
C436 C290 C310 119.1(9) . . ?
C101 C291 H291 119.2 . . ?
C338 C291 C101 121.5(7) . . ?
C338 C291 H291 119.2 . . ?
N162 C292 C331 115.7(7) . . ?
N162 C292 C399 120.2(7) . . ?
C399 C292 C331 124.1(7) . . ?
C194 C293 H293 121.4 . . ?
C259 C293 C194 117.1(7) . . ?
C259 C293 H293 121.5 . . ?
N153 C294 C316 118.5(6) . . ?
N153 C294 C414 120.9(7) . . ?
C316 C294 C414 120.6(8) . . ?
C163 C296 S03 118.4(6) . . ?
C438 C296 S03 111.7(6) . . ?
C438 C296 C163 129.8(7) . . ?
O096 C297 N245 120.9(7) . . ?
O096 C297 C237 120.5(8) . . ?
N245 C297 C237 118.5(8) . . ?
O10 C298 H29D 109.8 . . ?
O10 C298 H29E 109.8 . . ?
O10 C298 C379 109.5(6) . . ?
H29D C298 H29E 108.2 . . ?
C379 C298 H29D 109.8 . . ?
C379 C298 H29E 109.8 . . ?
C224 C300 H300 120.6 . . ?
C314 C300 C224 118.9(7) . . ?
C314 C300 H300 120.5 . . ?
C113 C301 H301 121.4 . . ?
C258 C301 C113 117.2(7) . . ?
C258 C301 H301 121.4 . . ?
C318 C302 H302 120.2 . . ?
C408 C302 H302 120.1 . . ?
C408 C302 C318 119.7(8) . . ?
C199 C303 C284 115.8(7) . . ?
C450 C303 C199 118.2(7) . . ?
C450 C303 C284 125.9(8) . . ?
C206 C304 H304 119.3 . . ?
C286 C304 C206 121.4(7) . . ?
C286 C304 H304 119.3 . . ?
O039 C305 H30A 110.4 . . ?
O039 C305 H30B 110.4 . . ?
O039 C305 C430 106.7(6) . . ?
H30A C305 H30B 108.6 . . ?
C430 C305 H30A 110.4 . . ?
C430 C305 H30B 110.4 . . ?
O061 C306 C251 112.7(7) . . ?
C183 C306 O061 128.9(7) . . ?
C183 C306 C251 118.4(7) . . ?
N176 C307 N236 115.6(8) . . ?
N176 C307 C420 121.2(10) . . ?
N236 C307 C420 123.2(9) . . ?
N235 C308 N279 112.3(7) . . ?
N235 C308 C387 124.9(8) . . ?
N279 C308 C387 122.7(7) . . ?
C207 C309 C212 114.4(7) . . ?
C207 C309 H309 122.8 . . ?
C212 C309 H309 122.8 . . ?
O072 C310 N144 126.0(7) . . ?
O072 C310 C290 118.3(9) . . ?
N144 C310 C290 115.7(8) . . ?
C134 C311 H311 121.1 . . ?
C134 C311 C349 117.8(7) . . ?
C349 C311 H311 121.1 . . ?
N130 C312 C267 116.7(7) . . ?
N130 C312 C456 119.2(8) . . ?
C456 C312 C267 124.1(8) . . ?
O147 C313 N116 123.6(8) . . ?
O147 C313 C257 122.7(7) . . ?
N116 C313 C257 113.8(6) . . ?
C253 C314 H314 119.5 . . ?
C300 C314 C253 120.9(7) . . ?
C300 C314 H314 119.6 . . ?
O023 C315 H31A 109.8 . . ?
O023 C315 H31B 109.8 . . ?
O023 C315 C393 109.2(6) . . ?
H31A C315 H31B 108.3 . . ?
C393 C315 H31A 109.8 . . ?
C393 C315 H31B 109.8 . . ?
N171 C316 C294 119.9(7) . . ?
N171 C316 C375 121.8(7) . . ?
C294 C316 C375 118.2(7) . . ?
C257 C317 H317 121.0 . . ?
C345 C317 C257 118.0(9) . . ?
C345 C317 H317 121.0 . . ?
N181 C318 C207 113.7(7) . . ?
N181 C318 C302 121.8(8) . . ?
C302 C318 C207 124.4(7) . . ?
N231 C319 N295 117.1(7) . . ?
N231 C319 C337 123.3(7) . . ?
C337 C319 N295 119.6(8) . . ?
N181 C320 C348 125.8(7) . . ?
N181 C320 C367 115.8(8) . . ?
C348 C320 C367 118.3(8) . . ?
N071 C321 N121 112.6(7) . . ?
N071 C321 C286 127.3(7) . . ?
C286 C321 N121 120.1(8) . . ?
O157 C322 N125 122.4(7) . . ?
O157 C322 C214 118.9(8) . . ?
N125 C322 C214 118.7(7) . . ?
N176 C323 C365 120.7(8) . . ?
N189 C323 N176 116.6(7) . . ?
N189 C323 C365 122.6(9) . . ?
C251 C324 H324 120.7 . . ?
C340 C324 C251 118.6(7) . . ?
C340 C324 H324 120.7 . . ?
C197 C326 H326 120.3 . . ?
C354 C326 C197 119.3(7) . . ?
C354 C326 H326 120.4 . . ?
C211 C327 H327 120.3 . . ?
C223 C327 C211 119.3(7) . . ?
C223 C327 H327 120.4 . . ?
O031 C328 H32A 110.2 . . ?
O031 C328 H32B 110.2 . . ?
O031 C328 C452 107.5(6) . . ?
H32A C328 H32B 108.5 . . ?
C452 C328 H32A 110.2 . . ?
C452 C328 H32B 110.2 . . ?
C390 C329 H329 119.6 . . ?
C397 C329 H329 119.6 . . ?
C397 C329 C390 120.8(7) . . ?
C086 C330 H330 120.6 . . ?
C349 C330 C086 118.9(7) . . ?
C349 C330 H330 120.5 . . ?
C292 C331 S06 120.5(6) . . ?
C410 C331 S06 108.0(7) . . ?
C410 C331 C292 131.4(8) . . ?
O095 C332 N153 124.8(7) . . ?
O095 C332 C164 117.9(7) . . ?
N153 C332 C164 117.2(7) . . ?
C132 C334 C192 121.8(7) . . ?
C132 C334 H334 119.1 . . ?
C192 C334 H334 119.1 . . ?
N250 C335 N364 121.3(7) . . ?
N250 C335 C397 123.4(7) . . ?
N364 C335 C397 115.3(8) . . ?
C136 C336 C213 119.0(6) . . ?
C136 C336 H336 120.5 . . ?
C213 C336 H336 120.5 . . ?
C319 C337 C361 119.6(7) . . ?
C319 C337 C457 117.7(10) . . ?
C361 C337 C457 122.6(10) . . ?
C229 C338 H338 121.7 . . ?
C291 C338 C229 116.7(7) . . ?
C291 C338 H338 121.6 . . ?
C227 C339 H339 120.0 . . ?
C228 C339 C227 120.1(7) . . ?
C228 C339 H339 119.9 . . ?
C191 C340 H340 120.1 . . ?
C324 C340 C191 119.9(7) . . ?
C324 C340 H340 120.1 . . ?
C150 C341 C284 116.6(7) . . ?
C150 C341 H341 121.7 . . ?
C284 C341 H341 121.7 . . ?
C247 C342 H342 121.3 . . ?
C440 C342 C247 117.4(8) . . ?
C440 C342 H342 121.3 . . ?
C209 C344 C345 118.6(9) . . ?
C209 C344 C385 117.8(7) . . ?
C345 C344 C385 123.5(8) . . ?
O333 C345 C344 114.8(10) . . ?
C317 C345 O333 126.4(9) . . ?
C317 C345 C344 118.8(9) . . ?
C277 C346 H346 90.7 . . ?
C277 C346 C512 114.6(8) . . ?
C281 C346 C277 123.0(7) . . ?
C281 C346 H346 91.5 . . ?
C281 C346 C512 122.3(7) . . ?
C512 C346 H346 90.7 . . ?
N048 C347 N116 111.9(6) . . ?
N048 C347 C451 122.4(8) . . ?
N116 C347 C451 125.6(7) . . ?
C320 C348 H348 123.7 . . ?
C320 C348 C408 112.6(8) . . ?
C408 C348 H348 123.7 . . ?
C311 C349 H349 117.9 . . ?
C330 C349 C311 124.3(7) . . ?
C330 C349 H349 117.8 . . ?
N343 C350 C269 119.2(9) . . ?
N343 C350 C357 123.7(8) . . ?
C357 C350 C269 117.1(9) . . ?
N130 C351 C362 116.7(9) . . ?
N130 C351 C446 126.4(8) . . ?
C446 C351 C362 116.9(9) . . ?
O141 C352 C365 116.9(9) . . ?
O141 C352 C463 122.1(10) . . ?
C365 C352 C463 121.0(8) . . ?
O106 C354 C087 115.1(8) . . ?
C326 C354 O106 124.5(8) . . ?
C326 C354 C087 120.4(7) . . ?
O067 C355 H35A 109.8 . . ?
O067 C355 H35B 109.8 . . ?
O067 C355 C513 109.3(7) . . ?
H35A C355 H35B 108.3 . . ?
C513 C355 H35A 109.8 . . ?
C513 C355 H35B 109.9 . . ?
C411 C357 C350 120.4(8) . . ?
C465 C357 C350 115.4(10) . . ?
C465 C357 C411 124.2(10) . . ?
H35C C358 H35D 109.5 . . ?
H35C C358 H35E 109.5 . . ?
H35D C358 H35E 109.5 . . ?
C593 C358 H35C 109.4 . . ?
C593 C358 H35D 109.5 . . ?
C593 C358 H35E 109.5 . . ?
C248 C360 H360 119.0 . . ?
C451 C360 C248 122.0(7) . . ?
C451 C360 H360 119.0 . . ?
C337 C361 H361 118.5 . . ?
C412 C361 C337 122.9(8) . . ?
C412 C361 H361 118.6 . . ?
O243 C362 N198 123.8(9) . . ?
O243 C362 C351 126.9(9) . . ?
N198 C362 C351 109.2(9) . . ?
O180 C363 C248 114.2(8) . . ?
O180 C363 C380 125.3(8) . . ?
C380 C363 C248 120.5(6) . . ?
C352 C365 C323 117.7(8) . . ?
C476 C365 C323 118.7(9) . . ?
C476 C365 C352 123.6(9) . . ?
O232 C367 N140 123.8(8) . . ?
O232 C367 C320 125.5(9) . . ?
N140 C367 C320 110.7(9) . . ?
O046 C368 H36A 110.7 . . ?
O046 C368 H36B 110.7 . . ?
O046 C368 C502 105.2(7) . . ?
H36A C368 H36B 108.8 . . ?
C502 C368 H36A 110.7 . . ?
C502 C368 H36B 110.7 . . ?
C282 C369 H369 119.4 . . ?
C387 C369 C282 121.2(7) . . ?
C387 C369 H369 119.4 . . ?
C273 C370 H370 120.3 . . ?
C442 C370 C273 119.4(8) . . ?
C442 C370 H370 120.3 . . ?
C400 C371 H371 107.1 . . ?
C421 C371 H371 107.1 . . ?
C421 C371 C400 109.5(7) . . ?
C511 C371 H371 107.1 . . ?
C511 C371 C400 112.4(7) . . ?
C511 C371 C421 113.2(8) . . ?
C169 C372 H372 119.3 . . ?
C402 C372 C169 121.4(7) . . ?
C402 C372 H372 119.3 . . ?
O024 C373 H37C 111.3 . . ?
O024 C373 H37D 111.2 . . ?
O024 C373 C557 102.8(6) . . ?
H37C C373 H37D 109.1 . . ?
C557 C373 H37C 111.2 . . ?
C557 C373 H37D 111.2 . . ?
N178 C374 C398 123.9(8) . . ?
N178 C374 C401 120.9(8) . . ?
C398 C374 C401 115.2(9) . . ?
C460 C375 C316 115.3(8) . . ?
C462 C375 C316 119.3(8) . . ?
C462 C375 C460 125.4(9) . . ?
C163 C376 H376 121.4 . . ?
C461 C376 C163 117.3(7) . . ?
C461 C376 H376 121.3 . . ?
C275 C377 H377 120.8 . . ?
C409 C377 C275 118.3(7) . . ?
C409 C377 H377 120.8 . . ?
O138 C378 H37A 110.4 . . ?
O138 C378 H37B 110.4 . . ?
O138 C378 C514 106.7(7) . . ?
H37A C378 H37B 108.6 . . ?
C514 C378 H37A 110.4 . . ?
C514 C378 H37B 110.3 . . ?
C298 C379 H379 108.0 . . ?
C298 C379 C427 109.5(6) . . ?
C298 C379 C535 110.8(7) . . ?
C427 C379 H379 108.1 . . ?
C535 C379 H379 108.0 . . ?
C535 C379 C427 112.3(7) . . ?
C159 C380 H380 122.1 . . ?
C363 C380 C159 115.8(7) . . ?
C363 C380 H380 122.1 . . ?
C395 C381 H381 90.2 . . ?
C395 C381 C519 113.7(8) . . ?
C498 C381 H381 89.0 . . ?
C498 C381 C395 124.2(7) . . ?
C498 C381 C519 122.2(8) . . ?
C519 C381 H381 90.2 . . ?
O179 C383 N204 127.7(8) . . ?
O179 C383 C227 118.9(9) . . ?
N204 C383 C227 113.4(7) . . ?
C172 C384 H384 121.0 . . ?
C461 C384 C172 117.9(7) . . ?
C461 C384 H384 121.1 . . ?
C288 C385 C344 118.7(7) . . ?
C288 C385 H385 120.7 . . ?
C344 C385 H385 120.7 . . ?
O244 C386 N279 123.6(8) . . ?
O244 C386 C275 125.0(8) . . ?
N279 C386 C275 111.4(7) . . ?
C308 C387 H387 121.0 . . ?
C369 C387 C308 118.1(7) . . ?
C369 C387 H387 120.9 . . ?
C115 C389 H389 121.1 . . ?
C115 C389 C442 117.8(8) . . ?
C442 C389 H389 121.1 . . ?
O174 C390 C329 123.5(7) . . ?
O174 C390 C415 116.3(7) . . ?
C329 C390 C415 120.3(8) . . ?
O061 C392 H39D 110.3 . . ?
O061 C392 H39E 110.3 . . ?
O061 C392 C508 107.1(8) . . ?
H39D C392 H39E 108.5 . . ?
C508 C392 H39D 110.2 . . ?
C508 C392 H39E 110.3 . . ?
C315 C393 H393 109.4 . . ?
C546 C393 C315 112.0(7) . . ?
C546 C393 H393 109.4 . . ?
C546 C393 C558 106.6(9) . . ?
C558 C393 C315 110.0(7) . . ?
C558 C393 H393 109.4 . . ?
C399 C394 H394 120.2 . . ?
C406 C394 H394 120.2 . . ?
C406 C394 C399 119.6(8) . . ?
C410 C395 C381 124.8(10) . . ?
C431 C395 C381 123.0(10) . . ?
C431 C395 C410 112.2(8) . . ?
O359 C396 N121 124.2(9) . . ?
O359 C396 C287 123.9(9) . . ?
N121 C396 C287 111.5(9) . . ?
C329 C397 C335 119.9(7) . . ?
C409 C397 C329 126.3(8) . . ?
C409 C397 C335 113.8(8) . . ?
C374 C398 C506 117.8(10) . . ?
C440 C398 C374 117.6(10) . . ?
C440 C398 C506 124.6(11) . . ?
C292 C399 C394 119.4(7) . . ?
C292 C399 H399 120.3 . . ?
C394 C399 H399 120.3 . . ?
O057 C400 C371 109.4(6) . . ?
O057 C400 H40A 109.8 . . ?
O057 C400 H40B 109.8 . . ?
C371 C400 H40A 109.8 . . ?
C371 C400 H40B 109.9 . . ?
H40A C400 H40B 108.2 . . ?
N356 C401 C374 115.3(9) . . ?
C530 C401 N356 121.3(10) . . ?
C530 C401 C374 123.4(10) . . ?
C285 C402 H402 119.8 . . ?
C372 C402 C285 120.4(8) . . ?
C372 C402 H402 119.8 . . ?
C177 C406 H406 120.6 . . ?
C394 C406 C177 118.8(8) . . ?
C394 C406 H406 120.6 . . ?
C302 C408 C348 121.2(8) . . ?
C302 C408 H408 119.4 . . ?
C348 C408 H408 119.4 . . ?
O138 C409 C397 112.4(8) . . ?
C377 C409 O138 124.5(7) . . ?
C377 C409 C397 123.1(7) . . ?
C331 C410 C395 113.9(8) . . ?
C331 C410 H410 123.1 . . ?
C395 C410 H410 123.0 . . ?
C357 C411 H411 120.4 . . ?
C448 C411 C357 119.2(8) . . ?
C448 C411 H411 120.4 . . ?
O246 C412 C237 117.0(7) . . ?
O246 C412 C361 126.0(8) . . ?
C361 C412 C237 117.1(9) . . ?
O278 C413 N236 121.9(10) . . ?
O278 C413 C419 123.2(9) . . ?
N236 C413 C419 114.9(8) . . ?
C294 C414 H414 121.1 . . ?
C467 C414 C294 117.8(8) . . ?
C467 C414 H414 121.1 . . ?
N364 C415 C390 119.8(8) . . ?
N364 C415 C416 112.8(8) . . ?
C390 C415 C416 127.4(8) . . ?
O417 C416 N173 118.9(8) . . ?
O417 C416 C415 123.3(9) . . ?
N173 C416 C415 117.7(8) . . ?
C443 C418 N444 119.6(12) . . ?
C443 C418 C542 124.4(13) . . ?
C542 C418 N444 115.9(13) . . ?
N231 C419 C413 115.5(9) . . ?
N231 C419 C429 125.5(9) . . ?
C429 C419 C413 119.0(8) . . ?
C307 C420 H420 120.7 . . ?
C476 C420 C307 118.7(9) . . ?
C476 C420 H420 120.6 . . ?
C371 C421 H42A 109.5 . . ?
C371 C421 H42B 109.4 . . ?
C371 C421 H42C 109.5 . . ?
H42A C421 H42B 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C264 C422 H42D 109.5 . . ?
C264 C422 H42E 109.5 . . ?
C264 C422 H42F 109.5 . . ?
H42D C422 H42E 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
O105 C423 H42K 110.5 . . ?
O105 C423 H42L 110.5 . . ?
O105 C423 C534 106.1(8) . . ?
H42K C423 H42L 108.7 . . ?
C534 C423 H42K 110.5 . . ?
C534 C423 H42L 110.5 . . ?
N204 C424 N238 115.5(9) . . ?
N204 C424 C455 126.3(11) . . ?
N238 C424 C455 118.2(10) . . ?
O085 C425 H42G 109.3 . . ?
O085 C425 H42H 109.4 . . ?
O085 C425 C551 111.3(8) . . ?
H42G C425 H42H 108.0 . . ?
C551 C425 H42G 109.3 . . ?
C551 C425 H42H 109.4 . . ?
C437 C426 C438 110.2(7) . . ?
C437 C426 C498 128.8(8) . . ?
C498 C426 C438 120.6(9) . . ?
C379 C427 H42M 109.5 . . ?
C379 C427 H42N 109.5 . . ?
C379 C427 H42O 109.5 . . ?
H42M C427 H42N 109.5 . . ?
H42M C427 H42O 109.5 . . ?
H42N C427 H42O 109.5 . . ?
C419 C429 H429 120.3 . . ?
C419 C429 C457 119.2(9) . . ?
C457 C429 H429 120.4 . . ?
C305 C430 H430 108.9 . . ?
C522 C430 C305 106.9(8) . . ?
C522 C430 H430 108.9 . . ?
C531 C430 C305 110.5(7) . . ?
C531 C430 H430 108.8 . . ?
C531 C430 C522 112.8(7) . . ?
C395 C431 S06 113.2(7) . . ?
C395 C431 C564 128.8(9) . . ?
C564 C431 S06 118.0(8) . . ?
C222 C432 H43A 109.5 . . ?
C222 C432 H43B 109.5 . . ?
C222 C432 H43C 109.4 . . ?
H43A C432 H43B 109.5 . . ?
H43A C432 H43C 109.5 . . ?
H43B C432 H43C 109.5 . . ?
O051 C433 H43D 108.4 . . ?
O051 C433 H43E 108.4 . . ?
H43D C433 H43E 107.5 . . ?
C600 C433 O051 115.5(8) . . ?
C600 C433 H43D 108.3 . . ?
C600 C433 H43E 108.4 . . ?
H43F C435 H43G 109.5 . . ?
H43F C435 H43H 109.5 . . ?
H43G C435 H43H 109.5 . . ?
C593 C435 H43F 109.5 . . ?
C593 C435 H43G 109.5 . . ?
C593 C435 H43H 109.5 . . ?
C290 C436 H436 120.1 . . ?
C290 C436 C496 119.8(10) . . ?
C496 C436 H436 120.1 . . ?
C426 C437 S03 112.7(6) . . ?
C426 C437 C491 130.6(7) . . ?
C491 C437 S03 116.5(7) . . ?
C296 C438 C426 113.0(8) . . ?
C296 C438 H438 123.5 . . ?
C426 C438 H438 123.5 . . ?
N238 C439 N299 114.1(10) . . ?
N238 C439 C471 124.2(11) . . ?
N299 C439 C471 121.7(12) . . ?
O262 C440 C342 122.3(9) . . ?
O262 C440 C398 118.4(10) . . ?
C398 C440 C342 119.3(9) . . ?
C214 C441 H441 121.7 . . ?
C460 C441 C214 116.6(8) . . ?
C460 C441 H441 121.7 . . ?
C370 C442 C389 122.9(8) . . ?
C370 C442 H442 118.5 . . ?
C389 C442 H442 118.5 . . ?
N239 C443 C418 122.9(13) . . ?
N239 C443 C484 121.3(10) . . ?
C418 C443 C484 115.8(12) . . ?
C252 C445 H445 121.3 . . ?
C450 C445 C252 117.5(8) . . ?
C450 C445 H445 121.2 . . ?
C351 C446 H446 124.0 . . ?
C351 C446 C447 111.9(9) . . ?
C447 C446 H446 124.1 . . ?
C446 C447 H447 118.0 . . ?
C456 C447 C446 124.0(9) . . ?
C456 C447 H447 118.0 . . ?
C263 C448 H448 118.4 . . ?
C411 C448 C263 123.2(8) . . ?
C411 C448 H448 118.4 . . ?
C303 C450 C445 119.9(8) . . ?
C303 C450 H450 120.1 . . ?
C445 C450 H450 120.1 . . ?
C347 C451 H451 120.3 . . ?
C360 C451 C347 119.3(7) . . ?
C360 C451 H451 120.3 . . ?
C10 C452 H452 111.5 . . ?
C10 C452 C556 106.0(10) . . ?
C328 C452 C10 106.6(7) . . ?
C328 C452 H452 111.5 . . ?
C328 C452 C556 109.5(8) . . ?
C556 C452 H452 111.6 . . ?
C424 C455 H455 120.3 . . ?
C563 C455 C424 119.5(11) . . ?
C563 C455 H455 120.2 . . ?
C312 C456 H456 119.7 . . ?
C447 C456 C312 120.7(9) . . ?
C447 C456 H456 119.7 . . ?
O434 C457 C337 114.1(11) . . ?
O434 C457 C429 128.7(10) . . ?
C429 C457 C337 117.2(10) . . ?
O174 C459 H45A 110.5 . . ?
O174 C459 H45B 110.5 . . ?
O174 C459 C545 106.2(7) . . ?
H45A C459 H45B 108.7 . . ?
C545 C459 H45A 110.4 . . ?
C545 C459 H45B 110.5 . . ?
O366 C460 C375 114.8(8) . . ?
C441 C460 O366 122.4(9) . . ?
C441 C460 C375 122.8(8) . . ?
C376 C461 H461 119.3 . . ?
C384 C461 C376 121.5(8) . . ?
C384 C461 H461 119.2 . . ?
C375 C462 H462 119.3 . . ?
C467 C462 C375 121.5(8) . . ?
C467 C462 H462 119.3 . . ?
C287 C463 H463 123.2 . . ?
C352 C463 C287 113.5(8) . . ?
C352 C463 H463 123.2 . . ?
O403 C464 N299 123.0(14) . . ?
O403 C464 C495 113.4(15) . . ?
N299 C464 C495 123.6(14) . . ?
O382 C465 C357 114.9(12) . . ?
O382 C465 C526 125.8(11) . . ?
C526 C465 C357 119.3(10) . . ?
O106 C466 H46C 110.2 . . ?
O106 C466 H46D 110.3 . . ?
O106 C466 C499 107.3(8) . . ?
H46C C466 H46D 108.5 . . ?
C499 C466 H46C 110.2 . . ?
C499 C466 H46D 110.3 . . ?
C414 C467 H467 118.8 . . ?
C462 C467 C414 122.4(8) . . ?
C462 C467 H467 118.8 . . ?
O161 C468 H46A 111.0 . . ?
O161 C468 H46B 111.0 . . ?
O161 C468 C517 103.9(7) . . ?
H46A C468 H46B 109.0 . . ?
C517 C468 H46A 111.0 . . ?
C517 C468 H46B 111.0 . . ?
C439 C471 H471 122.9 . . ?
C563 C471 C439 114.1(11) . . ?
C563 C471 H471 123.0 . . ?
O141 C472 H47D 109.8 . . ?
O141 C472 H47E 109.8 . . ?
O141 C472 C482 109.2(8) . . ?
H47D C472 H47E 108.3 . . ?
C482 C472 H47D 109.9 . . ?
C482 C472 H47E 109.8 . . ?
C365 C476 H476 119.8 . . ?
C420 C476 C365 120.3(8) . . ?
C420 C476 H476 119.8 . . ?
H47A C477 H47B 109.5 . . ?
H47A C477 H47C 109.5 . . ?
H47B C477 H47C 109.5 . . ?
C514 C477 H47A 109.4 . . ?
C514 C477 H47B 109.5 . . ?
C514 C477 H47C 109.5 . . ?
O180 C478 H47F 110.9 . . ?
O180 C478 H47G 111.0 . . ?
O180 C478 C507 104.0(8) . . ?
H47F C478 H47G 109.0 . . ?
C507 C478 H47F 110.9 . . ?
C507 C478 H47G 111.0 . . ?
C42 C481 H48A 108.7 . . ?
C42 C481 H48B 108.7 . . ?
C42 C481 C498 114.0(8) . . ?
H48A C481 H48B 107.6 . . ?
C498 C481 H48A 109.6 . . ?
C498 C481 H48B 108.0 . . ?
C5 C482 C472 109.0(11) . . ?
C5 C482 H482 108.2 . . ?
C472 C482 H482 108.2 . . ?
C505 C482 C5 112.3(10) . . ?
C505 C482 C472 110.9(8) . . ?
C505 C482 H482 108.2 . . ?
C496 C484 C443 117.8(10) . . ?
C496 C484 C566 124.0(13) . . ?
C566 C484 C443 118.2(13) . . ?
N388 C485 C503 121.1(11) . . ?
C588 C485 N388 116.9(17) . . ?
C588 C485 C503 121.6(17) . . ?
S08 C487 H48C 109.4 . . ?
S08 C487 H48D 109.5 . . ?
S08 C487 H48E 109.5 . . ?
H48C C487 H48D 109.5 . . ?
H48C C487 H48E 109.5 . . ?
H48D C487 H48E 109.5 . . ?
O094 C490 H49A 111.4 . . ?
O094 C490 H49B 111.4 . . ?
O094 C490 C603 101.7(8) . . ?
H49A C490 H49B 109.3 . . ?
C603 C490 H49A 111.5 . . ?
C603 C490 H49B 111.4 . . ?
C437 C491 H49C 109.5 . . ?
C437 C491 H49D 109.5 . . ?
C437 C491 H49E 109.5 . . ?
H49C C491 H49D 109.5 . . ?
H49C C491 H49E 109.5 . . ?
H49D C491 H49E 109.5 . . ?
O262 C494 H49F 109.0 . . ?
O262 C494 H49G 109.0 . . ?
O262 C494 C570 113.0(10) . . ?
H49F C494 H49G 107.8 . . ?
C570 C494 H49F 108.9 . . ?
C570 C494 H49G 109.0 . . ?
N388 C495 C464 116.3(13) . . ?
N388 C495 C575 119.9(18) . . ?
C575 C495 C464 123.8(15) . . ?
O453 C496 C436 125.8(12) . . ?
O453 C496 C484 115.2(11) . . ?
C436 C496 C484 118.9(11) . . ?
C381 C498 C426 124.4(7) . . ?
C381 C498 C481 121.6(8) . . ?
C381 C498 H498 89.0 . . ?
C426 C498 C481 114.0(7) . . ?
C426 C498 H498 90.2 . . ?
C481 C498 H498 90.2 . . ?
C8 C499 H499 107.8 . . ?
C466 C499 C8 106.6(10) . . ?
C466 C499 H499 107.8 . . ?
C537 C499 C8 113.0(9) . . ?
C537 C499 C466 113.6(8) . . ?
C537 C499 H499 107.8 . . ?
N343 C500 C526 126.0(10) . . ?
N343 C500 C555 119.7(12) . . ?
C526 C500 C555 114.2(11) . . ?
C368 C502 H502 107.2 . . ?
C368 C502 C525 112.9(7) . . ?
C368 C502 C562 107.9(7) . . ?
C525 C502 H502 107.2 . . ?
C562 C502 H502 107.2 . . ?
C562 C502 C525 114.0(8) . . ?
N404 C503 C485 112.7(12) . . ?
C515 C503 N404 128.2(16) . . ?
C515 C503 C485 118.9(14) . . ?
O382 C504 H50D 107.7 . . ?
O382 C504 H50E 107.7 . . ?
H50D C504 H50E 107.1 . . ?
C539 C504 O382 118.4(11) . . ?
C539 C504 H50D 107.7 . . ?
C539 C504 H50E 107.7 . . ?
C482 C505 H50F 109.5 . . ?
C482 C505 H50G 109.4 . . ?
C482 C505 H50H 109.5 . . ?
H50F C505 H50G 109.5 . . ?
H50F C505 H50H 109.5 . . ?
H50G C505 H50H 109.5 . . ?
C398 C506 H506 118.7 . . ?
C567 C506 C398 122.5(12) . . ?
C567 C506 H506 118.8 . . ?
C23 C507 C79 97.5(12) . . ?
C23 C507 C478 104.5(9) . . ?
C23 C507 H507 118.7 . . ?
C79 C507 H507 118.7 . . ?
C478 C507 C79 94.3(10) . . ?
C478 C507 H507 118.6 . . ?
C15 C508 H508 109.9 . . ?
C15 C508 C547 110.6(10) . . ?
C392 C508 C15 109.0(10) . . ?
C392 C508 H508 109.9 . . ?
C392 C508 C547 107.2(9) . . ?
C547 C508 H508 110.1 . . ?
O246 C510 H51F 110.4 . . ?
O246 C510 H51G 110.4 . . ?
O246 C510 C516 106.8(7) . . ?
H51F C510 H51G 108.6 . . ?
C516 C510 H51F 110.4 . . ?
C516 C510 H51G 110.3 . . ?
C371 C511 H51A 109.5 . . ?
C371 C511 H51B 109.5 . . ?
C371 C511 H51C 109.4 . . ?
H51A C511 H51B 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C346 C512 H51D 109.5 . . ?
C346 C512 H51E 109.5 . . ?
H51D C512 H51E 108.1 . . ?
C553 C512 C346 110.7(8) . . ?
C553 C512 H51D 109.5 . . ?
C553 C512 H51E 109.5 . . ?
C355 C513 H513 95.2 . . ?
C355 C513 C583 108.7(8) . . ?
C549 C513 C355 128.8(10) . . ?
C549 C513 H513 95.2 . . ?
C549 C513 C583 119.9(9) . . ?
C583 C513 H513 95.2 . . ?
C378 C514 C477 105.9(9) . . ?
C378 C514 H514 108.5 . . ?
C477 C514 H514 108.5 . . ?
C602 C514 C378 112.2(9) . . ?
C602 C514 C477 112.9(8) . . ?
C602 C514 H514 108.7 . . ?
C503 C515 H515 120.1 . . ?
C503 C515 C581 119.8(18) . . ?
C581 C515 H515 120.1 . . ?
C510 C516 H516 107.8 . . ?
C510 C516 C579 109.1(10) . . ?
C554 C516 C510 110.1(10) . . ?
C554 C516 H516 107.8 . . ?
C554 C516 C579 114.1(11) . . ?
C579 C516 H516 107.8 . . ?
C468 C517 H517 107.3 . . ?
C550 C517 C468 110.3(10) . . ?
C550 C517 H517 107.3 . . ?
C590 C517 C468 114.8(10) . . ?
C590 C517 H517 107.3 . . ?
C590 C517 C550 109.6(12) . . ?
C381 C519 H51H 109.7 . . ?
C381 C519 H51I 108.1 . . ?
H51H C519 H51I 107.7 . . ?
C574 C519 C381 113.6(9) . . ?
C574 C519 H51H 108.9 . . ?
C574 C519 H51I 108.7 . . ?
C430 C522 H52A 109.5 . . ?
C430 C522 H52B 109.4 . . ?
C430 C522 H52C 109.5 . . ?
H52A C522 H52B 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C281 C523 H52D 107.9 . . ?
C281 C523 H52E 109.1 . . ?
H52D C523 H52E 107.5 . . ?
C565 C523 C281 115.2(8) . . ?
C565 C523 H52D 108.4 . . ?
C565 C523 H52E 108.5 . . ?
C502 C525 H52F 109.5 . . ?
C502 C525 H52G 109.4 . . ?
C502 C525 H52H 109.5 . . ?
H52F C525 H52G 109.5 . . ?
H52F C525 H52H 109.5 . . ?
H52G C525 H52H 109.5 . . ?
C465 C526 H526 120.9 . . ?
C500 C526 C465 118.3(10) . . ?
C500 C526 H526 120.8 . . ?
S08 C527 H52I 109.5 . . ?
S08 C527 H52J 109.5 . . ?
S08 C527 H52K 109.5 . . ?
H52I C527 H52J 109.5 . . ?
H52I C527 H52K 109.5 . . ?
H52J C527 H52K 109.5 . . ?
C401 C530 H530 121.0 . . ?
C401 C530 C567 118.2(11) . . ?
C567 C530 H530 120.8 . . ?
C430 C531 H53A 109.5 . . ?
C430 C531 H53B 109.4 . . ?
C430 C531 H53C 109.4 . . ?
H53A C531 H53B 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
O333 C532 H53F 110.7 . . ?
O333 C532 H53G 110.7 . . ?
O333 C532 C577 105.1(11) . . ?
H53F C532 H53G 108.8 . . ?
C577 C532 H53F 110.7 . . ?
C577 C532 H53G 110.8 . . ?
C1 C534 H534 106.2 . . ?
C423 C534 C1 108.0(9) . . ?
C423 C534 H534 106.2 . . ?
C594 C534 C1 121.0(11) . . ?
C594 C534 C423 108.4(11) . . ?
C594 C534 H534 106.2 . . ?
C379 C535 H53H 109.5 . . ?
C379 C535 H53I 109.5 . . ?
C379 C535 H53J 109.5 . . ?
H53H C535 H53I 109.5 . . ?
H53H C535 H53J 109.5 . . ?
H53I C535 H53J 109.5 . . ?
C499 C537 H53K 109.5 . . ?
C499 C537 H53L 109.5 . . ?
C499 C537 H53M 109.4 . . ?
H53K C537 H53L 109.5 . . ?
H53K C537 H53M 109.5 . . ?
H53L C537 H53M 109.5 . . ?
O453 C538 C7 107.4(13) . . ?
O453 C538 H53D 110.3 . . ?
O453 C538 H53E 110.2 . . ?
C7 C538 H53D 110.3 . . ?
C7 C538 H53E 110.1 . . ?
H53D C538 H53E 108.5 . . ?
C50 C539 H539 109.4 . . ?
C62 C539 C50 108.2(13) . . ?
C62 C539 H539 109.0 . . ?
C504 C539 C50 109.8(13) . . ?
C504 C539 C62 111.1(17) . . ?
C504 C539 H539 109.3 . . ?
C16 C542 C418 121.0(13) . . ?
C16 C542 H542 119.4 . . ?
C418 C542 H542 119.6 . . ?
H54D C544 H54E 109.5 . . ?
H54D C544 H54F 109.5 . . ?
H54E C544 H54F 109.5 . . ?
C557 C544 H54D 109.5 . . ?
C557 C544 H54E 109.4 . . ?
C557 C544 H54F 109.5 . . ?
C17 C545 C459 108.6(11) . . ?
C17 C545 H545 112.5 . . ?
C17 C545 C599 104.6(11) . . ?
C459 C545 H545 112.4 . . ?
C459 C545 C599 105.9(10) . . ?
C599 C545 H545 112.3 . . ?
C393 C546 H54G 109.5 . . ?
C393 C546 H54H 109.5 . . ?
C393 C546 H54I 109.4 . . ?
H54G C546 H54H 109.5 . . ?
H54G C546 H54I 109.5 . . ?
H54H C546 H54I 109.5 . . ?
C508 C547 H54J 109.6 . . ?
C508 C547 H54K 109.5 . . ?
C508 C547 H54L 109.4 . . ?
H54J C547 H54K 109.5 . . ?
H54J C547 H54L 109.5 . . ?
H54K C547 H54L 109.5 . . ?
O366 C548 H54M 109.5 . . ?
O366 C548 H54N 109.4 . . ?
C25 C548 O366 110.8(11) . . ?
C25 C548 H54M 109.4 . . ?
C25 C548 H54N 109.5 . . ?
H54M C548 H54N 108.1 . . ?
C513 C549 H54A 109.5 . . ?
C513 C549 H54B 109.4 . . ?
C513 C549 H54C 109.4 . . ?
H54A C549 H54B 109.5 . . ?
H54A C549 H54C 109.5 . . ?
H54B C549 H54C 109.5 . . ?
C517 C550 H55A 109.5 . . ?
C517 C550 H55B 109.4 . . ?
C517 C550 H55C 109.4 . . ?
H55A C550 H55B 109.5 . . ?
H55A C550 H55C 109.5 . . ?
H55B C550 H55C 109.5 . . ?
C2 C551 H551 109.0 . . ?
C3 C551 C2 111.9(10) . . ?
C3 C551 H551 108.9 . . ?
C425 C551 C2 108.1(10) . . ?
C425 C551 C3 110.0(9) . . ?
C425 C551 H551 108.9 . . ?
C512 C553 H55D 107.6 . . ?
C512 C553 H55E 107.6 . . ?
H55D C553 H55E 107.1 . . ?
C565 C553 C512 118.8(10) . . ?
C565 C553 H55D 107.7 . . ?
C565 C553 H55E 107.6 . . ?
C516 C554 H55I 109.5 . . ?
C516 C554 H55J 109.5 . . ?
C516 C554 H55K 109.5 . . ?
H55I C554 H55J 109.5 . . ?
H55I C554 H55K 109.5 . . ?
H55J C554 H55K 109.5 . . ?
O488 C555 N404 123.8(12) . . ?
O488 C555 C500 119.8(14) . . ?
N404 C555 C500 116.3(11) . . ?
C452 C556 H55F 109.5 . . ?
C452 C556 H55G 109.5 . . ?
C452 C556 H55H 109.4 . . ?
H55F C556 H55G 109.5 . . ?
H55F C556 H55H 109.5 . . ?
H55G C556 H55H 109.5 . . ?
C20 C557 C373 100.1(8) . . ?
C20 C557 H557 111.3 . . ?
C373 C557 H557 111.2 . . ?
C544 C557 C20 118.4(10) . . ?
C544 C557 C373 103.7(11) . . ?
C544 C557 H557 111.2 . . ?
C393 C558 H55L 109.4 . . ?
C393 C558 H55M 109.5 . . ?
C393 C558 H55N 109.5 . . ?
H55L C558 H55M 109.5 . . ?
H55L C558 H55N 109.5 . . ?
H55M C558 H55N 109.5 . . ?
C502 C562 H56F 109.5 . . ?
C502 C562 H56G 109.4 . . ?
C502 C562 H56H 109.5 . . ?
H56F C562 H56G 109.5 . . ?
H56F C562 H56H 109.5 . . ?
H56G C562 H56H 109.5 . . ?
C455 C563 C471 124.0(11) . . ?
C455 C563 H563 118.0 . . ?
C471 C563 H563 117.9 . . ?
C431 C564 H56I 109.5 . . ?
C431 C564 H56J 109.5 . . ?
C431 C564 H56K 109.5 . . ?
H56I C564 H56J 109.5 . . ?
H56I C564 H56K 109.5 . . ?
H56J C564 H56K 109.5 . . ?
C523 C565 H56A 108.3 . . ?
C523 C565 H56B 108.1 . . ?
C553 C565 C523 116.5(11) . . ?
C553 C565 H56A 108.2 . . ?
C553 C565 H56B 108.1 . . ?
H56A C565 H56B 107.3 . . ?
C16 C566 C484 123.0(14) . . ?
C16 C566 H566 118.6 . . ?
C484 C566 H566 118.5 . . ?
C506 C567 C530 122.4(12) . . ?
C506 C567 H567 118.7 . . ?
C530 C567 H567 118.8 . . ?
C44 C568 C56 114.8(15) . . ?
C44 C568 H568 106.8 . . ?
C56 C568 H568 106.8 . . ?
C573 C568 C44 117.9(13) . . ?
C573 C568 C56 103.1(14) . . ?
C573 C568 H568 106.7 . . ?
H56L C569 H56M 109.5 . . ?
H56L C569 H56N 109.5 . . ?
H56M C569 H56N 109.5 . . ?
C570 C569 H56L 109.4 . . ?
C570 C569 H56M 109.4 . . ?
C570 C569 H56N 109.6 . . ?
C45 C570 H570 107.6 . . ?
C494 C570 C45 105.5(10) . . ?
C494 C570 C569 110.8(9) . . ?
C494 C570 H570 107.7 . . ?
C569 C570 C45 117.2(13) . . ?
C569 C570 H570 107.7 . . ?
O434 C573 H57A 109.6 . . ?
O434 C573 H57B 109.7 . . ?
C568 C573 O434 109.8(12) . . ?
C568 C573 H57A 109.7 . . ?
C568 C573 H57B 109.8 . . ?
H57A C573 H57B 108.2 . . ?
C42 C574 C519 121.3(10) . . ?
C42 C574 H57C 107.0 . . ?
C42 C574 H57D 107.1 . . ?
C519 C574 H57C 106.9 . . ?
C519 C574 H57D 107.1 . . ?
H57C C574 H57D 106.7 . . ?
C9 C575 C495 129(2) . . ?
C9 C575 H575 115.8 . . ?
C495 C575 H575 115.7 . . ?
C24 C577 C532 105.5(16) . . ?
C24 C577 H577 113.9 . . ?
C73 C577 C24 103.7(18) . . ?
C73 C577 C532 104.7(16) . . ?
C73 C577 H577 114.0 . . ?
C532 C577 H577 114.1 . . ?
C516 C579 H57E 109.5 . . ?
C516 C579 H57F 109.4 . . ?
C516 C579 H57G 109.5 . . ?
H57E C579 H57F 109.5 . . ?
H57E C579 H57G 109.5 . . ?
H57F C579 H57G 109.5 . . ?
C515 C581 H581 121.2 . . ?
C584 C581 C515 118(2) . . ?
C584 C581 H581 121.1 . . ?
C513 C583 H58A 109.4 . . ?
C513 C583 H58B 109.6 . . ?
C513 C583 H58C 109.5 . . ?
H58A C583 H58B 109.5 . . ?
H58A C583 H58C 109.5 . . ?
H58B C583 H58C 109.5 . . ?
C581 C584 H584 114.8 . . ?
C581 C584 C588 131(2) . . ?
C588 C584 H584 114.6 . . ?
C485 C588 C9 116.8(16) . . ?
C584 C588 C9 132.0(18) . . ?
C584 C588 C485 110.4(18) . . ?
C517 C590 H59A 109.5 . . ?
C517 C590 H59B 109.5 . . ?
C517 C590 H59C 109.5 . . ?
H59A C590 H59B 109.5 . . ?
H59A C590 H59C 109.5 . . ?
H59B C590 H59C 109.5 . . ?
C272 C593 H593 105.1 . . ?
C358 C593 C272 113.5(6) . . ?
C358 C593 C435 110.3(7) . . ?
C358 C593 H593 105.1 . . ?
C435 C593 C272 116.6(8) . . ?
C435 C593 H593 105.1 . . ?
C534 C594 H59G 109.6 . . ?
C534 C594 H59H 109.5 . . ?
C534 C594 H59I 109.4 . . ?
H59G C594 H59H 109.5 . . ?
H59G C594 H59I 109.5 . . ?
H59H C594 H59I 109.5 . . ?
C545 C599 H59D 109.6 . . ?
C545 C599 H59E 109.4 . . ?
C545 C599 H59F 109.4 . . ?
H59D C599 H59E 109.5 . . ?
H59D C599 H59F 109.5 . . ?
H59E C599 H59F 109.5 . . ?
C6 C600 C12 103.9(10) . . ?
C6 C600 H600 116.0 . . ?
C12 C600 H600 116.0 . . ?
C433 C600 C6 100.1(10) . . ?
C433 C600 C12 102.6(9) . . ?
C433 C600 H600 116.1 . . ?
C514 C602 H60A 109.4 . . ?
C514 C602 H60B 109.5 . . ?
C514 C602 H60C 109.5 . . ?
H60A C602 H60B 109.5 . . ?
H60A C602 H60C 109.5 . . ?
H60B C602 H60C 109.5 . . ?
C11 C603 C490 96.5(11) . . ?
C11 C603 H603 112.3 . . ?
C34 C603 C11 112.4(14) . . ?
C34 C603 C490 109.7(11) . . ?
C34 C603 H603 112.5 . . ?
C490 C603 H603 112.4 . . ?
O139 S04 C405 106.6(4) . . ?
O139 S04 C473 105.9(4) . . ?
C473 S04 C405 95.9(4) . . ?
S04 C405 H40C 109.5 . . ?
S04 C405 H40D 109.5 . . ?
S04 C405 H40E 109.5 . . ?
H40C C405 H40D 109.5 . . ?
H40C C405 H40E 109.5 . . ?
H40D C405 H40E 109.5 . . ?
S04 C473 H47H 109.5 . . ?
S04 C473 H47I 109.5 . . ?
S04 C473 H47J 109.4 . . ?
H47H C473 H47I 109.5 . . ?
H47H C473 H47J 109.5 . . ?
H47I C473 H47J 109.5 . . ?
O219 S05 C475 107.5(4) . . ?
O219 S05 C497 105.8(4) . . ?
C497 S05 C475 95.7(4) . . ?
S05 C475 H47K 109.5 . . ?
S05 C475 H47L 109.4 . . ?
S05 C475 H47M 109.5 . . ?
H47K C475 H47L 109.5 . . ?
H47K C475 H47M 109.5 . . ?
H47L C475 H47M 109.5 . . ?
S05 C497 H49H 109.5 . . ?
S05 C497 H49I 109.4 . . ?
S05 C497 H49J 109.5 . . ?
H49H C497 H49I 109.5 . . ?
H49H C497 H49J 109.5 . . ?
H49I C497 H49J 109.5 . . ?
O283 S07 C391 100.2(4) . . ?
O283 S07 C576 107.0(5) . . ?
C576 S07 C391 83.4(5) . . ?
H48F O486 H48G 104.4 . . ?
S07 C391 H39F 109.5 . . ?
S07 C391 H39G 109.5 . . ?
S07 C391 H39H 109.5 . . ?
H39F C391 H39G 109.5 . . ?
H39F C391 H39H 109.5 . . ?
H39G C391 H39H 109.5 . . ?
S07 C576 H57H 109.4 . . ?
S07 C576 H57I 109.5 . . ?
S07 C576 H57J 109.4 . . ?
H57H C576 H57I 109.5 . . ?
H57H C576 H57J 109.5 . . ?
H57I C576 H57J 109.5 . . ?
O469 S11 C536 105.1(6) . . ?
O469 S11 C560 98.9(8) . . ?
C560 S11 C536 96.2(7) . . ?
S11 C536 H53N 109.4 . . ?
S11 C536 H53O 109.5 . . ?
S11 C536 H53P 109.5 . . ?
H53N C536 H53O 109.5 . . ?
H53N C536 H53P 109.5 . . ?
H53O C536 H53P 109.5 . . ?
S11 C560 H56O 110.9 . . ?
S11 C560 H56P 110.7 . . ?
S11 C560 H56Q 111.1 . . ?
H56O C560 H56P 108.1 . . ?
H56O C560 H56Q 108.0 . . ?
H56P C560 H56Q 108.0 . . ?

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
S01 C222 C277 C289 -0.6(7) . . . . ?
S01 C222 C277 C346 -178.4(6) . . . . ?
S01 C267 C289 C277 0.6(8) . . . . ?
S01 C267 C312 N130 4.2(8) . . . . ?
S01 C267 C312 C456 -177.7(5) . . . . ?
S02 C207 C309 C212 0.7(7) . . . . ?
S02 C207 C318 N181 12.2(8) . . . . ?
S02 C207 C318 C302 -168.3(5) . . . . ?
S03 C296 C438 C426 -0.3(9) . . . . ?
S06 C331 C410 C395 0.3(7) . . . . ?
O10 C064 C065 C083 -174.5(5) . . . . ?
O10 C298 C379 C427 -63.8(8) . . . . ?
O10 C298 C379 C535 171.8(5) . . . . ?
O016 C045 C089 N131 12.6(8) . . . . ?
O016 C045 C089 C124 -167.5(5) . . . . ?
O017 C044 C083 N018 -159.8(5) . . . . ?
O017 C044 C083 C065 21.7(8) . . . . ?
O022 C132 C167 N230 175.5(5) . . . . ?
O022 C132 C167 C215 -7.0(9) . . . . ?
O022 C132 C334 C192 -175.8(5) . . . . ?
O022 C272 C593 C358 63.9(8) . . . . ?
O022 C272 C593 C435 -66.0(9) . . . . ?
O023 C124 C202 C102 179.2(5) . . . . ?
O023 C315 C393 C546 62.5(9) . . . . ?
O023 C315 C393 C558 -179.1(7) . . . . ?
O024 C168 C217 C112 -178.3(5) . . . . ?
O024 C373 C557 C20 -163.6(9) . . . . ?
O024 C373 C557 C544 73.7(9) . . . . ?
O031 C258 C282 C195 -176.3(6) . . . . ?
O031 C258 C282 C369 3.8(11) . . . . ?
O031 C258 C301 C113 177.5(6) . . . . ?
O031 C328 C452 C10 179.0(8) . . . . ?
O031 C328 C452 C556 64.8(10) . . . . ?
O039 C228 C233 C123 179.9(5) . . . . ?
O039 C228 C233 C186 -2.7(9) . . . . ?
O039 C228 C339 C227 179.0(6) . . . . ?
O039 C305 C430 C522 173.3(6) . . . . ?
O039 C305 C430 C531 -63.7(8) . . . . ?
O046 C260 C280 C114 179.7(6) . . . . ?
O046 C368 C502 C525 -55.0(8) . . . . ?
O046 C368 C502 C562 178.0(7) . . . . ?
O051 C074 C086 C092 -178.9(5) . . . . ?
O051 C074 C086 C330 4.2(10) . . . . ?
O051 C074 C137 C037 179.8(6) . . . . ?
O051 C433 C600 C6 167.0(10) . . . . ?
O051 C433 C600 C12 60.2(12) . . . . ?
O056 C146 C247 N178 164.7(5) . . . . ?
O056 C146 C247 C342 -13.0(9) . . . . ?
O057 C259 C293 C194 178.5(6) . . . . ?
O058 C196 C268 N032 -171.2(6) . . . . ?
O058 C196 C268 C234 11.2(9) . . . . ?
O061 C392 C508 C15 170.5(8) . . . . ?
O061 C392 C508 C547 -69.7(12) . . . . ?
O067 C223 C327 C211 179.1(6) . . . . ?
O067 C355 C513 C549 24(2) . . . . ?
O067 C355 C513 C583 -174.6(11) . . . . ?
O085 C425 C551 C2 172.2(8) . . . . ?
O085 C425 C551 C3 -65.4(13) . . . . ?
O094 C158 C234 C268 179.2(6) . . . . ?
O094 C490 C603 C11 178.7(12) . . . . ?
O094 C490 C603 C34 62.0(14) . . . . ?
O097 C127 C166 N075 -167.0(5) . . . . ?
O097 C127 C166 C265 15.0(8) . . . . ?
O099 N184 C119 C100 -131.4(6) . . . . ?
O099 N184 C119 C249 51.2(7) . . . . ?
O105 C187 C241 C025 179.6(5) . . . . ?
O105 C187 C273 C093 -176.8(5) . . . . ?
O105 C187 C273 C370 3.0(9) . . . . ?
O105 C423 C534 C1 63.1(11) . . . . ?
O105 C423 C534 C594 -164.2(10) . . . . ?
O106 C466 C499 C8 -177.1(7) . . . . ?
O106 C466 C499 C537 57.9(11) . . . . ?
O107 C154 C172 N076 179.6(7) . . . . ?
O107 C154 C172 C384 -2.8(11) . . . . ?
O128 N184 C119 C100 52.3(7) . . . . ?
O128 N184 C119 C249 -125.0(6) . . . . ?
O138 C378 C514 C477 -179.4(7) . . . . ?
O138 C378 C514 C602 57.1(12) . . . . ?
O141 C352 C365 C323 -176.8(6) . . . . ?
O141 C352 C365 C476 2.3(11) . . . . ?
O141 C352 C463 C287 175.3(7) . . . . ?
O141 C472 C482 C5 -169.1(8) . . . . ?
O141 C472 C482 C505 66.7(11) . . . . ?
O161 C284 C303 C199 -177.4(6) . . . . ?
O161 C284 C303 C450 0.7(11) . . . . ?
O161 C284 C341 C150 176.1(7) . . . . ?
O161 C468 C517 C550 -61.8(12) . . . . ?
O161 C468 C517 C590 62.6(12) . . . . ?
O174 C390 C415 N364 -179.8(7) . . . . ?
O174 C390 C415 C416 0.7(12) . . . . ?
O174 C459 C545 C17 -69.6(10) . . . . ?
O174 C459 C545 C599 178.5(10) . . . . ?
O180 C363 C380 C159 -177.0(7) . . . . ?
O180 C478 C507 C23 -64.9(13) . . . . ?
O180 C478 C507 C79 -163.8(11) . . . . ?
O220 N104 C210 C160 46.6(8) . . . . ?
O220 N104 C210 C285 -133.2(7) . . . . ?
O246 C510 C516 C554 167.6(10) . . . . ?
O246 C510 C516 C579 -66.5(10) . . . . ?
O262 C494 C570 C45 67.4(13) . . . . ?
O262 C494 C570 C569 -60.4(14) . . . . ?
O266 N104 C210 C160 -137.0(7) . . . . ?
O266 N104 C210 C285 43.2(8) . . . . ?
O278 C413 C419 N231 171.1(7) . . . . ?
O278 C413 C419 C429 -10.8(12) . . . . ?
O333 C532 C577 C24 69.6(18) . . . . ?
O333 C532 C577 C73 178.7(16) . . . . ?
O353 N356 C401 C374 137.4(8) . . . . ?
O353 N356 C401 C530 -45.2(11) . . . . ?
O382 C465 C526 C500 -175.4(10) . . . . ?
O382 C504 C539 C50 51.7(19) . . . . ?
O382 C504 C539 C62 171.4(13) . . . . ?
O403 C464 C495 N388 162.6(8) . . . . ?
O403 C464 C495 C575 -17.8(14) . . . . ?
O428 N444 C418 C443 153.3(8) . . . . ?
O428 N444 C418 C542 -29.8(12) . . . . ?
O449 N444 C418 C443 -31.4(12) . . . . ?
O449 N444 C418 C542 145.6(9) . . . . ?
O454 N356 C401 C374 -50.6(11) . . . . ?
O454 N356 C401 C530 126.8(10) . . . . ?
O589 C9 C575 C495 170(2) . . . . ?
O589 C9 C588 C485 178.5(12) . . . . ?
O589 C9 C588 C584 10(3) . . . . ?
O589 C22 C26 C27 -55(2) . . . . ?
O589 C22 C26 C29 -178.8(16) . . . . ?
N09 C043 C136 C336 175.2(5) . . . . ?
N12 C043 C136 C336 -1.7(9) . . . . ?
N12 C109 C213 C336 -3.9(9) . . . . ?
N015 C037 C091 O013 -168.3(5) . . . . ?
N015 C037 C091 N019 13.0(7) . . . . ?
N015 C037 C137 C074 -3.0(9) . . . . ?
N015 C092 C134 N070 3.8(8) . . . . ?
N015 C092 C134 C311 -179.0(6) . . . . ?
N018 C100 C119 N184 9.7(8) . . . . ?
N018 C100 C119 C249 -173.1(5) . . . . ?
N019 C080 C111 C242 177.5(5) . . . . ?
N020 N063 C045 O016 -1.8(8) . . . . ?
N020 N063 C045 C089 177.4(5) . . . . ?
N020 C154 C172 N076 4.5(9) . . . . ?
N020 C154 C172 C384 -177.9(7) . . . . ?
N021 C033 C135 C242 -0.5(8) . . . . ?
N021 C080 C111 C242 -1.6(8) . . . . ?
N026 C109 C213 C336 176.0(5) . . . . ?
N027 C114 C170 O053 172.5(6) . . . . ?
N027 C114 C170 N081 -6.8(8) . . . . ?
N027 C114 C280 C260 0.5(9) . . . . ?
N027 C117 C206 C260 1.6(9) . . . . ?
N027 C117 C206 C304 -179.5(6) . . . . ?
N029 C103 C248 C360 -179.9(6) . . . . ?
N029 C103 C248 C363 1.5(10) . . . . ?
N029 C159 C165 O066 -176.6(6) . . . . ?
N029 C159 C165 N026 5.7(8) . . . . ?
N029 C159 C380 C363 -1.5(10) . . . . ?
N030 C209 C344 C345 177.4(6) . . . . ?
N030 C209 C344 C385 1.4(10) . . . . ?
N030 C240 C288 C385 -2.0(11) . . . . ?
N032 C079 C101 C158 -0.1(9) . . . . ?
N032 C079 C101 C291 -179.4(6) . . . . ?
N034 C025 C028 O014 -168.9(5) . . . . ?
N034 C025 C028 N09 11.3(7) . . . . ?
N034 C025 C241 C187 -3.5(8) . . . . ?
N034 C093 C115 N122 7.1(8) . . . . ?
N034 C093 C115 C389 -176.1(6) . . . . ?
N034 C093 C273 C187 -2.9(9) . . . . ?
N034 C093 C273 C370 177.4(6) . . . . ?
N035 C084 C203 C271 176.3(5) . . . . ?
N035 C127 C166 N075 16.5(8) . . . . ?
N035 C127 C166 C265 -161.5(5) . . . . ?
N036 C112 C152 O082 -171.2(6) . . . . ?
N036 C112 C152 N098 10.1(7) . . . . ?
N036 C112 C217 C168 -1.8(9) . . . . ?
N040 C221 C253 C314 -0.8(9) . . . . ?
N040 C224 C300 C314 -1.1(10) . . . . ?
N041 C079 C101 C158 179.0(6) . . . . ?
N041 C079 C101 C291 -0.3(9) . . . . ?
N041 C229 C338 C291 -1.8(10) . . . . ?
N042 C197 C261 O255 -162.0(6) . . . . ?
N042 C197 C261 N122 17.6(8) . . . . ?
N042 C197 C326 C354 -3.4(10) . . . . ?
N047 C123 C233 C186 -176.4(6) . . . . ?
N047 C123 C233 C228 1.0(9) . . . . ?
N047 C227 C339 C228 1.2(10) . . . . ?
N047 C227 C383 O179 -172.2(6) . . . . ?
N047 C227 C383 N204 7.7(8) . . . . ?
N048 C103 C248 C360 -2.0(10) . . . . ?
N048 C103 C248 C363 179.4(7) . . . . ?
N048 C347 C451 C360 0.8(12) . . . . ?
N050 C073 C084 N035 4.7(8) . . . . ?
N050 C073 C084 C203 -178.9(5) . . . . ?
N050 C073 C188 C208 179.3(5) . . . . ?
N050 C073 C188 C223 -3.5(9) . . . . ?
N050 C211 C218 O143 -166.6(7) . . . . ?
N050 C211 C218 N070 12.1(10) . . . . ?
N050 C211 C327 C223 0.1(11) . . . . ?
N052 C033 C135 C242 179.2(5) . . . . ?
N052 C196 C268 N032 9.6(8) . . . . ?
N052 C196 C268 C234 -168.0(5) . . . . ?
N055 C164 C183 C306 0.0(10) . . . . ?
N055 C164 C332 O095 173.4(6) . . . . ?
N055 C164 C332 N153 -4.1(9) . . . . ?
N055 C205 C251 C306 4.6(9) . . . . ?
N055 C205 C251 C324 -178.9(6) . . . . ?
N059 C150 C182 O078 178.4(6) . . . . ?
N059 C150 C182 N155 -0.3(8) . . . . ?
N059 C150 C341 C284 0.1(11) . . . . ?
N059 C199 C303 C284 0.9(10) . . . . ?
N059 C199 C303 C450 -177.3(7) . . . . ?
N060 C146 C247 N178 -14.0(8) . . . . ?
N060 C146 C247 C342 168.3(5) . . . . ?
N060 C149 C191 C340 -173.6(5) . . . . ?
N060 C149 C205 N055 -6.2(8) . . . . ?
N060 C149 C205 C251 172.9(5) . . . . ?
N062 C126 C192 C259 -2.3(9) . . . . ?
N062 C126 C192 C334 -178.2(5) . . . . ?
N062 C194 C256 O156 -165.2(8) . . . . ?
N062 C194 C256 N088 14.2(9) . . . . ?
N062 C194 C293 C259 -0.7(10) . . . . ?
N063 N020 C154 O107 3.5(10) . . . . ?
N063 N020 C154 C172 178.6(5) . . . . ?
N063 C045 C089 N131 -166.6(5) . . . . ?
N063 C045 C089 C124 13.4(8) . . . . ?
N068 C044 C083 N018 22.5(7) . . . . ?
N068 C044 C083 C065 -155.9(5) . . . . ?
N068 C133 C145 C254 177.8(5) . . . . ?
N068 C133 C148 N042 2.4(7) . . . . ?
N068 C133 C148 C087 -175.5(5) . . . . ?
N070 C134 C311 C349 176.5(6) . . . . ?
N071 C117 C206 C260 179.8(5) . . . . ?
N071 C117 C206 C304 -1.2(8) . . . . ?
N075 C160 C169 C276 -5.0(9) . . . . ?
N075 C160 C169 C372 177.1(6) . . . . ?
N075 C160 C210 N104 6.5(9) . . . . ?
N075 C160 C210 C285 -173.7(6) . . . . ?
N075 C166 C265 C276 -5.1(9) . . . . ?
N076 C163 C296 S03 -2.3(9) . . . . ?
N076 C163 C296 C438 173.1(8) . . . . ?
N076 C163 C376 C461 1.0(13) . . . . ?
N076 C172 C384 C461 -1.7(13) . . . . ?
N077 C209 C344 C345 -2.9(11) . . . . ?
N077 C209 C344 C385 -178.9(6) . . . . ?
N077 C257 C313 O147 -174.4(6) . . . . ?
N077 C257 C313 N116 4.7(9) . . . . ?
N077 C257 C317 C345 -2.3(12) . . . . ?
N081 C221 C253 C314 -179.5(6) . . . . ?
N088 C252 C445 C450 177.3(6) . . . . ?
N098 C240 C288 C385 177.7(6) . . . . ?
N104 C210 C285 C402 175.8(6) . . . . ?
N110 N198 C362 O243 -1.9(9) . . . . ?
N110 N198 C362 C351 -178.7(5) . . . . ?
N116 C347 C451 C360 -179.5(8) . . . . ?
N118 C199 C303 C284 178.2(6) . . . . ?
N118 C199 C303 C450 0.0(11) . . . . ?
N118 C252 C445 C450 2.0(11) . . . . ?
N122 C115 C389 C442 174.3(6) . . . . ?
N125 C224 C300 C314 -177.9(6) . . . . ?
N129 C090 C200 C186 -177.9(5) . . . . ?
N130 C312 C456 C447 -0.8(11) . . . . ?
N130 C351 C362 O243 175.1(6) . . . . ?
N130 C351 C362 N198 -8.2(8) . . . . ?
N130 C351 C446 C447 -0.3(11) . . . . ?
N131 C089 C124 O023 -179.9(5) . . . . ?
N131 C089 C124 C202 -0.2(8) . . . . ?
N140 N173 C416 O417 1.4(11) . . . . ?
N140 N173 C416 C415 -176.5(6) . . . . ?
N142 C113 C225 O069 177.7(7) . . . . ?
N142 C113 C225 N129 -4.5(9) . . . . ?
N142 C113 C301 C258 -3.2(11) . . . . ?
N142 C195 C282 C258 -0.1(11) . . . . ?
N142 C195 C282 C369 179.8(7) . . . . ?
N144 C269 C350 N343 -10.9(10) . . . . ?
N144 C269 C350 C357 168.8(6) . . . . ?
N151 N245 C297 O096 0.7(11) . . . . ?
N151 N245 C297 C237 -175.1(6) . . . . ?
N153 C294 C316 N171 -3.7(9) . . . . ?
N153 C294 C316 C375 173.4(6) . . . . ?
N153 C294 C414 C467 -173.9(7) . . . . ?
N155 C229 C338 C291 177.6(7) . . . . ?
N162 C177 C274 O190 174.1(7) . . . . ?
N162 C177 C274 N151 -6.2(9) . . . . ?
N162 C177 C406 C394 0.8(11) . . . . ?
N162 C292 C331 S06 2.9(8) . . . . ?
N162 C292 C331 C410 179.1(7) . . . . ?
N162 C292 C399 C394 -0.1(11) . . . . ?
N171 C214 C322 O157 175.6(6) . . . . ?
N171 C214 C322 N125 -3.9(10) . . . . ?
N171 C214 C441 C460 -0.9(12) . . . . ?
N171 C316 C375 C460 -0.2(10) . . . . ?
N171 C316 C375 C462 -179.8(7) . . . . ?
N173 N140 C367 O232 -1.0(11) . . . . ?
N173 N140 C367 C320 -179.7(5) . . . . ?
N175 C090 C200 C186 -2.2(9) . . . . ?
N175 C123 C233 C186 1.5(9) . . . . ?
N175 C123 C233 C228 179.0(5) . . . . ?
N176 C307 C420 C476 -0.5(11) . . . . ?
N176 C323 C365 C352 178.0(7) . . . . ?
N176 C323 C365 C476 -1.2(10) . . . . ?
N178 C247 C342 C440 6.6(10) . . . . ?
N178 C374 C398 C440 6.7(11) . . . . ?
N178 C374 C398 C506 -174.5(7) . . . . ?
N178 C374 C401 N356 -9.8(10) . . . . ?
N178 C374 C401 C530 172.9(7) . . . . ?
N181 C320 C348 C408 3.4(10) . . . . ?
N181 C320 C367 O232 166.4(7) . . . . ?
N181 C320 C367 N140 -14.9(9) . . . . ?
N184 C119 C249 C216 175.2(5) . . . . ?
N189 C287 C396 O359 -177.8(8) . . . . ?
N189 C287 C396 N121 -4.8(11) . . . . ?
N189 C287 C463 C352 3.4(11) . . . . ?
N189 C323 C365 C352 0.0(11) . . . . ?
N189 C323 C365 C476 -179.2(7) . . . . ?
N198 N110 C215 O108 -0.4(8) . . . . ?
N198 N110 C215 C167 -179.6(5) . . . . ?
N204 C424 C455 C563 -177.3(8) . . . . ?
N230 C126 C192 C259 174.4(6) . . . . ?
N230 C126 C192 C334 -1.5(9) . . . . ?
N230 C167 C215 O108 9.3(8) . . . . ?
N230 C167 C215 N110 -171.6(5) . . . . ?
N231 C319 C337 C361 -179.7(7) . . . . ?
N231 C319 C337 C457 -2.3(11) . . . . ?
N231 C419 C429 C457 -1.0(14) . . . . ?
N235 C195 C282 C258 178.5(7) . . . . ?
N235 C195 C282 C369 -1.6(11) . . . . ?
N235 C308 C387 C369 -1.8(13) . . . . ?
N236 C307 C420 C476 179.8(7) . . . . ?
N236 C413 C419 N231 -8.7(10) . . . . ?
N236 C413 C419 C429 169.3(7) . . . . ?
N238 C424 C455 C563 0.9(11) . . . . ?
N238 C439 C471 C563 2.4(13) . . . . ?
N239 C290 C310 O072 171.5(6) . . . . ?
N239 C290 C310 N144 -8.6(9) . . . . ?
N239 C290 C436 C496 2.4(12) . . . . ?
N239 C443 C484 C496 3.7(12) . . . . ?
N239 C443 C484 C566 -174.9(7) . . . . ?
N245 N151 C274 O190 4.1(11) . . . . ?
N245 N151 C274 C177 -175.6(6) . . . . ?
N250 C275 C377 C409 0.2(11) . . . . ?
N250 C275 C386 O244 178.0(8) . . . . ?
N250 C275 C386 N279 0.0(10) . . . . ?
N250 C335 C397 C329 178.9(7) . . . . ?
N250 C335 C397 C409 -0.2(11) . . . . ?
N279 C308 C387 C369 175.1(8) . . . . ?
N295 C237 C297 O096 -0.8(10) . . . . ?
N295 C237 C297 N245 175.0(6) . . . . ?
N295 C237 C412 O246 -179.7(7) . . . . ?
N295 C237 C412 C361 1.5(11) . . . . ?
N295 C319 C337 C361 1.8(11) . . . . ?
N295 C319 C337 C457 179.3(7) . . . . ?
N299 C439 C471 C563 179.4(8) . . . . ?
N299 C464 C495 N388 -15.8(14) . . . . ?
N299 C464 C495 C575 163.7(8) . . . . ?
N343 C350 C357 C411 -173.4(8) . . . . ?
N343 C350 C357 C465 5.3(12) . . . . ?
N343 C500 C526 C465 1.1(17) . . . . ?
N343 C500 C555 O488 173.6(11) . . . . ?
N343 C500 C555 N404 -7.3(15) . . . . ?
N356 C401 C530 C567 -174.2(8) . . . . ?
N364 C335 C397 C329 0.7(10) . . . . ?
N364 C335 C397 C409 -178.4(7) . . . . ?
N364 C415 C416 O417 -7.7(13) . . . . ?
N364 C415 C416 N173 170.1(7) . . . . ?
N388 C485 C503 N404 -8.0(14) . . . . ?
N388 C485 C503 C515 177.0(9) . . . . ?
N388 C485 C588 C9 13.1(19) . . . . ?
N388 C485 C588 C584 -175.6(9) . . . . ?
N388 C495 C575 C9 -2(3) . . . . ?
N404 C503 C515 C581 -172.1(13) . . . . ?
N444 C418 C443 N239 -8.5(12) . . . . ?
N444 C418 C443 C484 174.0(7) . . . . ?
N444 C418 C542 C16 -176.9(11) . . . . ?
C9 O589 C22 C26 -167.6(19) . . . . ?
C14 C25 C548 O366 -72.5(14) . . . . ?
C22 O589 C9 C575 7(4) . . . . ?
C22 O589 C9 C588 169.5(17) . . . . ?
C025 N034 C093 C115 -179.3(5) . . . . ?
C025 N034 C093 C273 -0.1(8) . . . . ?
C028 N09 C043 N12 -178.1(5) . . . . ?
C028 N09 C043 C136 4.7(9) . . . . ?
C028 C025 C241 C187 179.0(5) . . . . ?
C033 N021 C080 N019 -177.2(4) . . . . ?
C033 N021 C080 C111 2.0(8) . . . . ?
C033 N052 C196 O058 0.4(10) . . . . ?
C033 N052 C196 C268 179.5(5) . . . . ?
C033 C135 C242 C111 0.9(8) . . . . ?
C037 N015 C092 C086 -1.1(8) . . . . ?
C037 N015 C092 C134 -179.2(5) . . . . ?
C39 C7 C538 O453 177.6(13) . . . . ?
C42 C481 C498 C381 -6.1(18) . . . . ?
C42 C481 C498 C426 174.7(14) . . . . ?
C043 N09 C028 O014 5.3(9) . . . . ?
C043 N09 C028 C025 -175.0(5) . . . . ?
C043 N12 C109 N026 -177.4(4) . . . . ?
C043 N12 C109 C213 2.5(8) . . . . ?
C043 C136 C336 C213 0.1(9) . . . . ?
C044 N068 C133 C145 9.0(9) . . . . ?
C044 N068 C133 C148 -172.9(5) . . . . ?
C44 C568 C573 O434 48.1(19) . . . . ?
C045 C089 C124 O023 0.2(8) . . . . ?
C045 C089 C124 C202 179.9(5) . . . . ?
C054 C064 C065 C083 3.5(8) . . . . ?
C054 C100 C119 N184 -174.5(5) . . . . ?
C054 C100 C119 C249 2.7(8) . . . . ?
C054 C193 C216 C249 3.0(10) . . . . ?
C56 C568 C573 O434 175.8(13) . . . . ?
C064 O10 C298 C379 168.2(5) . . . . ?
C064 C054 C100 N018 -6.3(8) . . . . ?
C064 C054 C100 C119 177.9(5) . . . . ?
C064 C054 C193 C216 179.4(6) . . . . ?
C064 C065 C083 N018 -4.1(8) . . . . ?
C064 C065 C083 C044 174.1(5) . . . . ?
C073 N050 C211 C218 -178.0(6) . . . . ?
C073 N050 C211 C327 -3.8(10) . . . . ?
C073 C084 C203 C271 0.1(8) . . . . ?
C073 C188 C208 C271 -1.0(9) . . . . ?
C073 C188 C223 O067 -177.7(5) . . . . ?
C073 C188 C223 C327 -0.3(10) . . . . ?
C074 O051 C433 C600 -156.3(9) . . . . ?
C074 C086 C092 N015 0.4(9) . . . . ?
C074 C086 C092 C134 178.5(5) . . . . ?
C074 C086 C330 C349 -179.6(7) . . . . ?
C78 C25 C548 O366 172.8(14) . . . . ?
C079 N032 C268 C196 -179.0(5) . . . . ?
C079 N032 C268 C234 -1.6(9) . . . . ?
C079 N041 C229 N155 -178.4(5) . . . . ?
C079 N041 C229 C338 1.1(9) . . . . ?
C079 C101 C158 O094 -179.5(5) . . . . ?
C079 C101 C158 C234 -1.0(9) . . . . ?
C079 C101 C291 C338 -0.5(10) . . . . ?
C080 N019 C091 O013 4.7(9) . . . . ?
C080 N019 C091 C037 -176.6(5) . . . . ?
C080 N021 C033 N052 179.3(4) . . . . ?
C080 N021 C033 C135 -0.9(8) . . . . ?
C080 C111 C242 C135 0.0(8) . . . . ?
C083 N018 C100 C054 5.9(7) . . . . ?
C083 N018 C100 C119 -178.5(5) . . . . ?
C084 N035 C127 O097 1.8(10) . . . . ?
C084 N035 C127 C166 178.1(5) . . . . ?
C084 C073 C188 C208 0.7(8) . . . . ?
C084 C073 C188 C223 177.8(6) . . . . ?
C084 C203 C271 C208 -0.4(8) . . . . ?
C086 C074 C137 C037 2.1(9) . . . . ?
C086 C092 C134 N070 -174.4(5) . . . . ?
C086 C092 C134 C311 2.8(9) . . . . ?
C086 C330 C349 C311 -1.0(12) . . . . ?
C089 N131 C120 N036 175.6(5) . . . . ?
C089 N131 C120 C102 -3.2(8) . . . . ?
C089 C124 C202 C102 -0.5(9) . . . . ?
C090 N129 C225 O069 2.0(11) . . . . ?
C090 N129 C225 C113 -175.8(6) . . . . ?
C090 N175 C123 N047 175.7(5) . . . . ?
C090 N175 C123 C233 -2.4(8) . . . . ?
C091 N019 C080 N021 179.9(5) . . . . ?
C091 N019 C080 C111 0.7(9) . . . . ?
C091 C037 C137 C074 177.9(6) . . . . ?
C092 N015 C037 C091 -178.5(5) . . . . ?
C092 N015 C037 C137 2.4(8) . . . . ?
C092 C086 C330 C349 3.6(10) . . . . ?
C092 C134 C311 C349 -0.3(10) . . . . ?
C093 N034 C025 C028 -179.1(5) . . . . ?
C093 N034 C025 C241 3.3(8) . . . . ?
C093 C115 C389 C442 -2.0(9) . . . . ?
C093 C273 C370 C442 -0.5(10) . . . . ?
C100 N018 C083 C044 -178.8(4) . . . . ?
C100 N018 C083 C065 -0.6(8) . . . . ?
C100 C054 C064 O10 179.6(4) . . . . ?
C100 C054 C064 C065 1.3(8) . . . . ?
C100 C054 C193 C216 -2.3(9) . . . . ?
C100 C119 C249 C216 -2.1(8) . . . . ?
C101 C158 C234 C268 0.9(9) . . . . ?
C101 C291 C338 C229 1.4(11) . . . . ?
C102 C168 C217 C112 1.5(8) . . . . ?
C103 N029 C159 C165 -179.9(5) . . . . ?
C103 N029 C159 C380 0.0(9) . . . . ?
C103 N048 C347 N116 179.0(5) . . . . ?
C103 N048 C347 C451 -1.3(9) . . . . ?
C103 C248 C360 C451 1.4(12) . . . . ?
C103 C248 C363 O180 176.9(6) . . . . ?
C103 C248 C363 C380 -3.1(11) . . . . ?
C109 N12 C043 N09 -176.8(5) . . . . ?
C109 N12 C043 C136 0.4(8) . . . . ?
C109 N026 C165 O066 -0.4(10) . . . . ?
C109 N026 C165 C159 177.2(5) . . . . ?
C109 C213 C336 C136 2.4(9) . . . . ?
C112 N036 C120 N131 -178.3(5) . . . . ?
C112 N036 C120 C102 0.4(8) . . . . ?
C113 N142 C195 N235 178.6(6) . . . . ?
C113 N142 C195 C282 -2.7(11) . . . . ?
C114 N027 C117 N071 -179.6(5) . . . . ?
C114 N027 C117 C206 -1.3(9) . . . . ?
C115 N122 C261 O255 2.0(11) . . . . ?
C115 N122 C261 C197 -177.7(6) . . . . ?
C115 C093 C273 C187 176.3(6) . . . . ?
C115 C093 C273 C370 -3.4(9) . . . . ?
C115 C389 C442 C370 -2.0(11) . . . . ?
C117 N027 C114 C170 177.9(5) . . . . ?
C117 N027 C114 C280 0.2(8) . . . . ?
C117 N071 C321 N121 -177.0(5) . . . . ?
C117 N071 C321 C286 3.6(10) . . . . ?
C117 C206 C260 O046 179.3(5) . . . . ?
C117 C206 C260 C280 -0.8(8) . . . . ?
C117 C206 C304 C286 2.1(9) . . . . ?
C120 N036 C112 C152 176.9(4) . . . . ?
C120 N036 C112 C217 0.9(8) . . . . ?
C120 N131 C089 C045 -178.0(5) . . . . ?
C120 N131 C089 C124 2.0(8) . . . . ?
C120 C102 C168 O024 179.4(5) . . . . ?
C120 C102 C168 C217 -0.5(8) . . . . ?
C120 C102 C202 C124 -0.7(9) . . . . ?
C123 N047 C227 C339 -1.8(9) . . . . ?
C123 N047 C227 C383 178.0(5) . . . . ?
C123 N175 C090 N129 178.9(5) . . . . ?
C123 N175 C090 C200 2.9(9) . . . . ?
C124 O023 C315 C393 -167.0(6) . . . . ?
C126 N062 C194 C256 -179.0(6) . . . . ?
C126 N062 C194 C293 1.1(10) . . . . ?
C126 N230 C167 C132 1.9(9) . . . . ?
C126 N230 C167 C215 -175.9(5) . . . . ?
C126 C192 C259 O057 -177.1(5) . . . . ?
C126 C192 C259 C293 2.8(10) . . . . ?
C126 C192 C334 C132 -0.8(9) . . . . ?
C127 N035 C084 C073 -173.3(5) . . . . ?
C127 N035 C084 C203 10.4(8) . . . . ?
C127 C166 C265 C276 172.7(5) . . . . ?
C132 O022 C272 C593 178.9(6) . . . . ?
C132 C167 C215 O108 -168.1(6) . . . . ?
C132 C167 C215 N110 11.0(9) . . . . ?
C133 N068 C044 O017 -1.1(9) . . . . ?
C133 N068 C044 C083 176.5(5) . . . . ?
C133 C145 C254 C270 -1.5(9) . . . . ?
C134 N070 C218 O143 2.0(12) . . . . ?
C134 N070 C218 C211 -176.7(6) . . . . ?
C134 C311 C349 C330 -0.7(11) . . . . ?
C137 C037 C091 O013 10.9(8) . . . . ?
C137 C037 C091 N019 -167.8(5) . . . . ?
C137 C074 C086 C092 -0.9(9) . . . . ?
C137 C074 C086 C330 -177.8(6) . . . . ?
C145 C133 C148 N042 -179.4(5) . . . . ?
C145 C133 C148 C087 2.7(8) . . . . ?
C145 C254 C270 C087 0.7(10) . . . . ?
C146 N060 C149 C191 -5.2(10) . . . . ?
C146 N060 C149 C205 177.6(5) . . . . ?
C146 C247 C342 C440 -175.9(6) . . . . ?
C148 N042 C197 C261 -178.5(5) . . . . ?
C148 N042 C197 C326 -1.8(8) . . . . ?
C148 C087 C270 C254 1.7(9) . . . . ?
C148 C087 C354 O106 178.1(5) . . . . ?
C148 C087 C354 C326 -3.5(9) . . . . ?
C148 C133 C145 C254 -0.2(8) . . . . ?
C149 N060 C146 O056 -8.6(9) . . . . ?
C149 N060 C146 C247 170.1(5) . . . . ?
C149 C191 C340 C324 0.2(9) . . . . ?
C149 C205 C251 C306 -174.4(5) . . . . ?
C149 C205 C251 C324 2.0(9) . . . . ?
C150 N059 C199 N118 -177.4(5) . . . . ?
C150 N059 C199 C303 0.2(10) . . . . ?
C152 N098 C240 N030 -163.7(6) . . . . ?
C152 N098 C240 C288 16.6(10) . . . . ?
C152 C112 C217 C168 -177.9(5) . . . . ?
C154 N020 N063 C045 178.8(5) . . . . ?
C154 C172 C384 C461 -179.1(8) . . . . ?
C158 O094 C490 C603 171.5(8) . . . . ?
C158 C101 C291 C338 -179.8(7) . . . . ?
C158 C234 C268 N032 0.4(10) . . . . ?
C158 C234 C268 C196 177.7(6) . . . . ?
C159 N029 C103 N048 -178.1(5) . . . . ?
C159 N029 C103 C248 -0.1(9) . . . . ?
C160 N075 C166 C127 -177.7(5) . . . . ?
C160 N075 C166 C265 0.1(9) . . . . ?
C160 C169 C276 O085 179.8(5) . . . . ?
C160 C169 C276 C265 -0.2(9) . . . . ?
C160 C169 C372 C402 -2.9(11) . . . . ?
C160 C210 C285 C402 -3.9(10) . . . . ?
C163 N076 C172 C154 177.3(6) . . . . ?
C163 N076 C172 C384 -0.3(11) . . . . ?
C163 C296 C438 C426 -176.0(7) . . . . ?
C163 C376 C461 C384 -3.0(15) . . . . ?
C164 N055 C205 C149 176.4(5) . . . . ?
C164 N055 C205 C251 -2.6(9) . . . . ?
C164 C183 C306 O061 -176.5(6) . . . . ?
C164 C183 C306 C251 2.2(9) . . . . ?
C165 N026 C109 N12 -158.1(6) . . . . ?
C165 N026 C109 C213 22.0(9) . . . . ?
C165 C159 C380 C363 178.4(6) . . . . ?
C166 N075 C160 C169 5.0(8) . . . . ?
C166 N075 C160 C210 -176.7(5) . . . . ?
C166 C265 C276 O085 -175.3(6) . . . . ?
C166 C265 C276 C169 4.8(9) . . . . ?
C167 N230 C126 N062 177.6(5) . . . . ?
C167 N230 C126 C192 0.9(9) . . . . ?
C167 C132 C334 C192 3.8(10) . . . . ?
C168 O024 C373 C557 179.3(7) . . . . ?
C168 C102 C120 N036 -0.5(8) . . . . ?
C168 C102 C120 N131 178.1(5) . . . . ?
C168 C102 C202 C124 -176.0(5) . . . . ?
C169 C160 C210 N104 -175.0(6) . . . . ?
C169 C160 C210 C285 4.8(9) . . . . ?
C169 C372 C402 C285 3.9(12) . . . . ?
C170 N081 C221 N040 156.3(6) . . . . ?
C170 N081 C221 C253 -24.9(10) . . . . ?
C170 C114 C280 C260 -177.2(6) . . . . ?
C172 N076 C163 C296 -178.3(6) . . . . ?
C172 N076 C163 C376 0.6(11) . . . . ?
C172 C384 C461 C376 3.3(15) . . . . ?
C177 N162 C292 C331 -177.7(6) . . . . ?
C177 N162 C292 C399 -0.2(10) . . . . ?
C182 N155 C229 N041 -173.8(6) . . . . ?
C182 N155 C229 C338 6.7(11) . . . . ?
C182 C150 C341 C284 -179.4(6) . . . . ?
C183 C164 C332 O095 -5.9(9) . . . . ?
C183 C164 C332 N153 176.6(6) . . . . ?
C187 O105 C423 C534 -172.8(6) . . . . ?
C187 C273 C370 C442 179.8(7) . . . . ?
C188 C073 C084 N035 -176.6(5) . . . . ?
C188 C073 C084 C203 -0.2(8) . . . . ?
C188 C208 C271 C203 0.9(9) . . . . ?
C188 C223 C327 C211 2.0(11) . . . . ?
C190 C7 C538 O453 -42.6(19) . . . . ?
C191 C149 C205 N055 176.4(5) . . . . ?
C191 C149 C205 C251 -4.5(8) . . . . ?
C192 C259 C293 C194 -1.4(10) . . . . ?
C193 C054 C064 O10 -2.2(8) . . . . ?
C193 C054 C064 C065 179.6(5) . . . . ?
C193 C054 C100 N018 175.3(5) . . . . ?
C193 C054 C100 C119 -0.4(8) . . . . ?
C193 C216 C249 C119 -0.7(9) . . . . ?
C194 N062 C126 N230 -176.4(6) . . . . ?
C194 N062 C126 C192 0.4(9) . . . . ?
C195 N142 C113 C225 -176.9(6) . . . . ?
C195 N142 C113 C301 4.5(11) . . . . ?
C195 N235 C308 N279 -178.2(7) . . . . ?
C195 N235 C308 C387 -1.0(12) . . . . ?
C195 C282 C369 C387 -1.3(11) . . . . ?
C196 N052 C033 N021 -164.9(6) . . . . ?
C196 N052 C033 C135 15.3(9) . . . . ?
C197 N042 C148 C087 4.4(8) . . . . ?
C197 N042 C148 C133 -173.5(5) . . . . ?
C197 C326 C354 O106 -175.7(6) . . . . ?
C197 C326 C354 C087 6.0(10) . . . . ?
C199 N059 C150 C182 178.8(6) . . . . ?
C199 N059 C150 C341 -0.8(10) . . . . ?
C199 N118 C252 N088 -178.3(5) . . . . ?
C199 N118 C252 C445 -2.7(10) . . . . ?
C199 C303 C450 C445 -0.7(11) . . . . ?
C200 C186 C233 C123 -0.9(9) . . . . ?
C200 C186 C233 C228 -178.2(6) . . . . ?
C202 C102 C120 N036 -176.2(5) . . . . ?
C202 C102 C120 N131 2.5(8) . . . . ?
C202 C102 C168 O024 -5.1(8) . . . . ?
C202 C102 C168 C217 175.0(5) . . . . ?
C205 N055 C164 C183 0.1(9) . . . . ?
C205 N055 C164 C332 -179.2(5) . . . . ?
C205 C149 C191 C340 3.5(9) . . . . ?
C205 C251 C306 O061 174.6(5) . . . . ?
C205 C251 C306 C183 -4.3(8) . . . . ?
C205 C251 C324 C340 1.5(9) . . . . ?
C206 C260 C280 C114 -0.1(9) . . . . ?
C207 S02 C264 C212 -0.2(6) . . . . ?
C207 S02 C264 C422 177.7(6) . . . . ?
C208 C188 C223 O067 -0.8(9) . . . . ?
C208 C188 C223 C327 176.7(6) . . . . ?
C209 N030 C240 N098 -179.1(5) . . . . ?
C209 N030 C240 C288 0.6(9) . . . . ?
C209 N077 C257 C313 -178.4(6) . . . . ?
C209 N077 C257 C317 2.7(10) . . . . ?
C209 C344 C345 O333 -178.9(7) . . . . ?
C209 C344 C345 C317 3.2(12) . . . . ?
C209 C344 C385 C288 -2.8(10) . . . . ?
C210 C160 C169 C276 176.6(6) . . . . ?
C210 C160 C169 C372 -1.3(9) . . . . ?
C210 C285 C402 C372 -0.5(11) . . . . ?
C211 N050 C073 C084 -175.8(6) . . . . ?
C211 N050 C073 C188 5.5(9) . . . . ?
C212 C281 C346 C277 1.7(12) . . . . ?
C212 C281 C346 C512 178.1(8) . . . . ?
C212 C281 C523 C565 171.2(10) . . . . ?
C214 N171 C316 C294 178.4(6) . . . . ?
C214 N171 C316 C375 1.4(9) . . . . ?
C214 C441 C460 O366 -176.0(7) . . . . ?
C214 C441 C460 C375 2.2(12) . . . . ?
C215 N110 N198 C362 -175.2(5) . . . . ?
C217 C112 C152 O082 5.2(8) . . . . ?
C217 C112 C152 N098 -173.4(5) . . . . ?
C218 N070 C134 C092 -173.0(6) . . . . ?
C218 N070 C134 C311 10.0(10) . . . . ?
C218 C211 C327 C223 174.3(7) . . . . ?
C221 N040 C224 N125 179.0(5) . . . . ?
C221 N040 C224 C300 1.7(9) . . . . ?
C221 N081 C170 O053 10.1(10) . . . . ?
C221 N081 C170 C114 -170.7(5) . . . . ?
C221 C253 C314 C300 1.5(10) . . . . ?
C222 S01 C267 C289 -0.9(5) . . . . ?
C222 S01 C267 C312 179.3(5) . . . . ?
C222 C277 C289 C267 0.0(8) . . . . ?
C222 C277 C346 C281 -131.0(8) . . . . ?
C222 C277 C346 C512 52.3(10) . . . . ?
C223 O067 C355 C513 178.1(10) . . . . ?
C223 C188 C208 C271 -177.9(6) . . . . ?
C224 N040 C221 N081 178.0(5) . . . . ?
C224 N040 C221 C253 -0.8(8) . . . . ?
C224 N125 C322 O157 -4.8(11) . . . . ?
C224 N125 C322 C214 174.7(6) . . . . ?
C224 C300 C314 C253 -0.6(10) . . . . ?
C225 N129 C090 N175 165.1(6) . . . . ?
C225 N129 C090 C200 -18.7(10) . . . . ?
C225 C113 C301 C258 178.1(6) . . . . ?
C227 N047 C123 N175 -177.3(5) . . . . ?
C227 N047 C123 C233 0.7(9) . . . . ?
C228 O039 C305 C430 175.1(6) . . . . ?
C229 N041 C079 N032 179.2(5) . . . . ?
C229 N041 C079 C101 0.0(9) . . . . ?
C229 N155 C182 O078 0.5(12) . . . . ?
C229 N155 C182 C150 179.2(6) . . . . ?
C233 C186 C200 C090 1.2(8) . . . . ?
C233 C228 C339 C227 0.7(9) . . . . ?
C237 N295 C319 N231 179.4(6) . . . . ?
C237 N295 C319 C337 -2.1(10) . . . . ?
C240 N030 C209 N077 179.9(5) . . . . ?
C240 N030 C209 C344 -0.3(9) . . . . ?
C240 N098 C152 O082 1.1(10) . . . . ?
C240 N098 C152 C112 179.7(5) . . . . ?
C240 C288 C385 C344 3.0(10) . . . . ?
C241 C025 C028 O014 8.7(8) . . . . ?
C241 C025 C028 N09 -171.0(5) . . . . ?
C241 C187 C273 C093 2.6(9) . . . . ?
C241 C187 C273 C370 -177.7(6) . . . . ?
C247 N178 C374 C398 -2.6(10) . . . . ?
C247 N178 C374 C401 176.6(6) . . . . ?
C247 C342 C440 O262 177.5(6) . . . . ?
C247 C342 C440 C398 -2.0(10) . . . . ?
C248 C360 C451 C347 -0.9(13) . . . . ?
C248 C363 C380 C159 3.0(11) . . . . ?
C251 C324 C340 C191 -2.7(9) . . . . ?
C252 N088 C256 O156 4.2(13) . . . . ?
C252 N088 C256 C194 -175.2(6) . . . . ?
C252 N118 C199 N059 179.3(6) . . . . ?
C252 N118 C199 C303 1.7(10) . . . . ?
C252 C445 C450 C303 -0.2(11) . . . . ?
C256 N088 C252 N118 -170.8(7) . . . . ?
C256 N088 C252 C445 13.5(11) . . . . ?
C256 C194 C293 C259 179.5(6) . . . . ?
C257 N077 C209 N030 179.7(5) . . . . ?
C257 N077 C209 C344 0.0(9) . . . . ?
C257 C317 C345 O333 -178.4(7) . . . . ?
C257 C317 C345 C344 -0.8(13) . . . . ?
C258 O031 C328 C452 -173.3(7) . . . . ?
C258 C282 C369 C387 178.6(8) . . . . ?
C259 O057 C400 C371 -174.3(6) . . . . ?
C259 C192 C334 C132 -176.5(6) . . . . ?
C260 O046 C368 C502 176.0(6) . . . . ?
C260 C206 C304 C286 -179.1(6) . . . . ?
C261 N122 C115 C093 -178.3(6) . . . . ?
C261 N122 C115 C389 5.2(11) . . . . ?
C261 C197 C326 C354 173.2(6) . . . . ?
C263 C269 C350 N343 172.6(7) . . . . ?
C263 C269 C350 C357 -7.6(10) . . . . ?
C264 S02 C207 C309 -0.3(5) . . . . ?
C264 S02 C207 C318 175.7(5) . . . . ?
C264 C212 C281 C346 -116.9(9) . . . . ?
C264 C212 C281 C523 63.9(10) . . . . ?
C264 C212 C309 C207 -0.8(9) . . . . ?
C267 S01 C222 C277 0.9(5) . . . . ?
C267 S01 C222 C432 176.3(5) . . . . ?
C267 C312 C456 C447 -178.8(7) . . . . ?
C268 N032 C079 N041 -177.9(5) . . . . ?
C268 N032 C079 C101 1.4(8) . . . . ?
C269 N144 C310 O072 -15.2(11) . . . . ?
C269 N144 C310 C290 164.9(6) . . . . ?
C269 C263 C448 C411 1.0(11) . . . . ?
C269 C350 C357 C411 6.8(11) . . . . ?
C269 C350 C357 C465 -174.5(7) . . . . ?
C270 C087 C148 N042 178.8(5) . . . . ?
C270 C087 C148 C133 -3.4(8) . . . . ?
C270 C087 C354 O106 -2.6(9) . . . . ?
C270 C087 C354 C326 175.8(6) . . . . ?
C272 O022 C132 C167 172.1(5) . . . . ?
C272 O022 C132 C334 -8.2(9) . . . . ?
C273 C093 C115 N122 -172.1(5) . . . . ?
C273 C093 C115 C389 4.6(9) . . . . ?
C273 C187 C241 C025 0.3(9) . . . . ?
C273 C370 C442 C389 3.3(12) . . . . ?
C274 N151 N245 C297 174.4(7) . . . . ?
C274 C177 C406 C394 -179.1(7) . . . . ?
C275 N250 C335 N364 -179.5(7) . . . . ?
C275 N250 C335 C397 2.4(11) . . . . ?
C275 C377 C409 O138 -177.9(7) . . . . ?
C275 C377 C409 C397 2.2(12) . . . . ?
C276 O085 C425 C551 165.3(7) . . . . ?
C276 C169 C372 C402 179.3(7) . . . . ?
C277 C346 C512 C553 166.7(9) . . . . ?
C280 C114 C170 O053 -9.8(9) . . . . ?
C280 C114 C170 N081 170.9(5) . . . . ?
C281 C212 C264 S02 -178.1(6) . . . . ?
C281 C212 C264 C422 4.3(12) . . . . ?
C281 C212 C309 C207 177.8(6) . . . . ?
C281 C346 C512 C553 -9.9(13) . . . . ?
C281 C523 C565 C553 33.3(16) . . . . ?
C282 C258 C301 C113 0.1(10) . . . . ?
C282 C369 C387 C308 2.9(12) . . . . ?
C284 O161 C468 C517 178.6(8) . . . . ?
C284 C303 C450 C445 -178.8(7) . . . . ?
C287 N189 C323 N176 -177.9(6) . . . . ?
C287 N189 C323 C365 0.2(11) . . . . ?
C289 C267 C312 N130 -175.5(6) . . . . ?
C289 C267 C312 C456 2.5(11) . . . . ?
C289 C277 C346 C281 51.6(11) . . . . ?
C289 C277 C346 C512 -125.0(8) . . . . ?
C290 N239 C443 C418 179.2(7) . . . . ?
C290 N239 C443 C484 -3.4(10) . . . . ?
C290 C436 C496 O453 177.2(8) . . . . ?
C290 C436 C496 C484 -2.0(12) . . . . ?
C291 C101 C158 O094 -0.2(10) . . . . ?
C291 C101 C158 C234 178.2(6) . . . . ?
C292 N162 C177 C274 179.7(6) . . . . ?
C292 N162 C177 C406 -0.2(10) . . . . ?
C292 C331 C410 C395 -176.2(7) . . . . ?
C293 C194 C256 O156 14.7(11) . . . . ?
C293 C194 C256 N088 -165.9(6) . . . . ?
C294 N153 C332 O095 -10.9(11) . . . . ?
C294 N153 C332 C164 166.5(6) . . . . ?
C294 C316 C375 C460 -177.2(6) . . . . ?
C294 C316 C375 C462 3.1(10) . . . . ?
C294 C414 C467 C462 -2.1(12) . . . . ?
C296 S03 C437 C426 0.7(6) . . . . ?
C296 S03 C437 C491 176.2(6) . . . . ?
C296 C163 C376 C461 179.8(8) . . . . ?
C297 C237 C412 O246 -0.8(11) . . . . ?
C297 C237 C412 C361 -179.7(7) . . . . ?
C298 O10 C064 C054 -175.6(5) . . . . ?
C298 O10 C064 C065 2.6(8) . . . . ?
C301 C113 C225 O069 -3.5(10) . . . . ?
C301 C113 C225 N129 174.3(6) . . . . ?
C301 C258 C282 C195 1.3(10) . . . . ?
C301 C258 C282 C369 -178.6(7) . . . . ?
C303 C284 C341 C150 1.1(11) . . . . ?
C304 C206 C260 O046 0.5(9) . . . . ?
C304 C206 C260 C280 -179.6(6) . . . . ?
C304 C286 C321 N071 -2.8(11) . . . . ?
C304 C286 C321 N121 177.9(6) . . . . ?
C305 O039 C228 C233 -177.4(5) . . . . ?
C305 O039 C228 C339 4.3(9) . . . . ?
C306 O061 C392 C508 164.3(7) . . . . ?
C306 C251 C324 C340 177.8(6) . . . . ?
C307 N176 C323 N189 178.4(6) . . . . ?
C307 N176 C323 C365 0.2(10) . . . . ?
C307 N236 C413 O278 4.6(13) . . . . ?
C307 N236 C413 C419 -175.6(7) . . . . ?
C307 C420 C476 C365 -0.5(11) . . . . ?
C308 N235 C195 N142 -178.6(7) . . . . ?
C308 N235 C195 C282 2.7(11) . . . . ?
C308 N279 C386 O244 0.5(14) . . . . ?
C308 N279 C386 C275 178.6(8) . . . . ?
C309 C207 C318 N181 -172.8(6) . . . . ?
C309 C207 C318 C302 6.6(11) . . . . ?
C309 C212 C264 S02 0.6(8) . . . . ?
C309 C212 C264 C422 -177.1(7) . . . . ?
C309 C212 C281 C346 64.7(11) . . . . ?
C309 C212 C281 C523 -114.6(8) . . . . ?
C310 N144 C269 C263 5.8(11) . . . . ?
C310 N144 C269 C350 -170.4(6) . . . . ?
C310 C290 C436 C496 -175.9(7) . . . . ?
C312 N130 C351 C362 178.8(5) . . . . ?
C312 N130 C351 C446 -0.6(10) . . . . ?
C312 C267 C289 C277 -179.6(6) . . . . ?
C313 N116 C347 N048 -173.9(6) . . . . ?
C313 N116 C347 C451 6.4(12) . . . . ?
C313 C257 C317 C345 178.8(8) . . . . ?
C315 O023 C124 C089 163.4(5) . . . . ?
C315 O023 C124 C202 -16.3(8) . . . . ?
C316 N171 C214 C322 -180.0(6) . . . . ?
C316 N171 C214 C441 -0.8(10) . . . . ?
C316 C294 C414 C467 4.8(10) . . . . ?
C316 C375 C460 O366 176.7(6) . . . . ?
C316 C375 C460 C441 -1.7(12) . . . . ?
C316 C375 C462 C467 -0.5(12) . . . . ?
C317 C257 C313 O147 4.6(11) . . . . ?
C317 C257 C313 N116 -176.3(6) . . . . ?
C318 N181 C320 C348 -0.9(10) . . . . ?
C318 N181 C320 C367 -178.1(6) . . . . ?
C318 C207 C309 C212 -174.7(6) . . . . ?
C318 C302 C408 C348 3.4(10) . . . . ?
C319 N231 C419 C413 178.3(6) . . . . ?
C319 N231 C419 C429 0.4(11) . . . . ?
C319 N295 C237 C297 -178.6(6) . . . . ?
C319 N295 C237 C412 0.4(10) . . . . ?
C319 C337 C361 C412 0.2(13) . . . . ?
C319 C337 C457 O434 -176.4(8) . . . . ?
C319 C337 C457 C429 1.6(13) . . . . ?
C320 N181 C318 C207 178.8(5) . . . . ?
C320 N181 C318 C302 -0.7(9) . . . . ?
C320 C348 C408 C302 -4.5(10) . . . . ?
C321 N071 C117 N027 176.9(6) . . . . ?
C321 N071 C117 C206 -1.4(8) . . . . ?
C321 N121 C396 O359 8.0(14) . . . . ?
C321 N121 C396 C287 -165.0(7) . . . . ?
C321 C286 C304 C206 -0.3(10) . . . . ?
C322 N125 C224 N040 -174.7(6) . . . . ?
C322 N125 C224 C300 2.4(10) . . . . ?
C322 C214 C441 C460 178.2(7) . . . . ?
C323 N176 C307 N236 -179.7(6) . . . . ?
C323 N176 C307 C420 0.6(10) . . . . ?
C323 N189 C287 C396 177.1(7) . . . . ?
C323 N189 C287 C463 -2.0(11) . . . . ?
C323 C365 C476 C420 1.3(11) . . . . ?
C324 C251 C306 O061 -1.9(8) . . . . ?
C324 C251 C306 C183 179.3(6) . . . . ?
C326 C197 C261 O255 21.1(10) . . . . ?
C326 C197 C261 N122 -159.2(5) . . . . ?
C327 C211 C218 O143 18.9(11) . . . . ?
C327 C211 C218 N070 -162.4(6) . . . . ?
C328 O031 C258 C282 174.0(6) . . . . ?
C328 O031 C258 C301 -3.4(10) . . . . ?
C329 C390 C415 N364 0.9(12) . . . . ?
C329 C390 C415 C416 -178.6(8) . . . . ?
C329 C397 C409 O138 -1.1(11) . . . . ?
C329 C397 C409 C377 178.8(8) . . . . ?
C330 C086 C092 N015 177.5(6) . . . . ?
C330 C086 C092 C134 -4.4(9) . . . . ?
C331 S06 C431 C395 0.3(6) . . . . ?
C331 S06 C431 C564 178.4(6) . . . . ?
C331 C292 C399 C394 177.2(7) . . . . ?
C332 N153 C294 C316 175.7(6) . . . . ?
C332 N153 C294 C414 -5.7(10) . . . . ?
C332 C164 C183 C306 179.3(6) . . . . ?
C334 C132 C167 N230 -4.2(9) . . . . ?
C334 C132 C167 C215 173.3(6) . . . . ?
C334 C192 C259 O057 -1.5(10) . . . . ?
C334 C192 C259 C293 178.4(6) . . . . ?
C335 N250 C275 C377 -2.4(11) . . . . ?
C335 N250 C275 C386 176.8(7) . . . . ?
C335 N364 C415 C390 2.3(13) . . . . ?
C335 N364 C415 C416 -178.1(7) . . . . ?
C335 C397 C409 O138 178.0(6) . . . . ?
C335 C397 C409 C377 -2.1(11) . . . . ?
C337 C361 C412 O246 179.5(8) . . . . ?
C337 C361 C412 C237 -1.8(12) . . . . ?
C339 C227 C383 O179 7.7(9) . . . . ?
C339 C227 C383 N204 -172.4(6) . . . . ?
C339 C228 C233 C123 -1.7(8) . . . . ?
C339 C228 C233 C186 175.7(6) . . . . ?
C341 C150 C182 O078 -2.0(10) . . . . ?
C341 C150 C182 N155 179.3(6) . . . . ?
C341 C284 C303 C199 -1.6(11) . . . . ?
C341 C284 C303 C450 176.5(8) . . . . ?
C345 O333 C532 C577 175.2(11) . . . . ?
C345 C344 C385 C288 -178.6(7) . . . . ?
C346 C277 C289 C267 177.7(7) . . . . ?
C346 C281 C523 C565 -8.0(14) . . . . ?
C346 C512 C553 C565 35.9(15) . . . . ?
C347 N048 C103 N029 -180.0(5) . . . . ?
C347 N048 C103 C248 2.0(9) . . . . ?
C347 N116 C313 O147 -3.2(12) . . . . ?
C347 N116 C313 C257 177.7(6) . . . . ?
C348 C320 C367 O232 -11.0(11) . . . . ?
C348 C320 C367 N140 167.7(6) . . . . ?
C350 N343 C500 C526 -3.4(15) . . . . ?
C350 N343 C500 C555 177.8(8) . . . . ?
C350 C357 C411 C448 -2.3(12) . . . . ?
C350 C357 C465 O382 172.7(7) . . . . ?
C350 C357 C465 C526 -7.4(13) . . . . ?
C351 N130 C312 C267 179.3(5) . . . . ?
C351 N130 C312 C456 1.2(9) . . . . ?
C351 C446 C447 C456 0.7(12) . . . . ?
C352 O141 C472 C482 -172.9(7) . . . . ?
C352 C365 C476 C420 -177.8(7) . . . . ?
C354 O106 C466 C499 158.0(6) . . . . ?
C354 C087 C148 N042 -1.8(8) . . . . ?
C354 C087 C148 C133 176.0(5) . . . . ?
C354 C087 C270 C254 -177.6(6) . . . . ?
C355 O067 C223 C188 179.7(6) . . . . ?
C355 O067 C223 C327 2.4(10) . . . . ?
C357 C411 C448 C263 -1.8(12) . . . . ?
C357 C465 C526 C500 4.7(15) . . . . ?
C360 C248 C363 O180 -1.5(12) . . . . ?
C360 C248 C363 C380 178.6(8) . . . . ?
C361 C337 C457 O434 0.9(13) . . . . ?
C361 C337 C457 C429 179.0(9) . . . . ?
C362 C351 C446 C447 -179.8(6) . . . . ?
C363 O180 C478 C507 -167.6(8) . . . . ?
C363 C248 C360 C451 179.8(8) . . . . ?
C365 C352 C463 C287 -3.1(10) . . . . ?
C367 N140 N173 C416 178.3(7) . . . . ?
C367 C320 C348 C408 -179.5(6) . . . . ?
C368 O046 C260 C206 -174.1(6) . . . . ?
C368 O046 C260 C280 6.0(9) . . . . ?
C372 C169 C276 O085 -2.3(9) . . . . ?
C372 C169 C276 C265 177.6(6) . . . . ?
C373 O024 C168 C102 178.4(5) . . . . ?
C373 O024 C168 C217 -1.8(9) . . . . ?
C374 N178 C247 C146 178.2(5) . . . . ?
C374 N178 C247 C342 -4.2(9) . . . . ?
C374 C398 C440 O262 176.5(6) . . . . ?
C374 C398 C440 C342 -4.0(11) . . . . ?
C374 C398 C506 C567 -0.1(14) . . . . ?
C374 C401 C530 C567 2.9(13) . . . . ?
C375 C462 C467 C414 0.0(13) . . . . ?
C376 C163 C296 S03 178.8(6) . . . . ?
C376 C163 C296 C438 -5.7(13) . . . . ?
C377 C275 C386 O244 -2.7(13) . . . . ?
C377 C275 C386 N279 179.3(7) . . . . ?
C378 O138 C409 C377 2.0(11) . . . . ?
C378 O138 C409 C397 -178.1(6) . . . . ?
C380 C159 C165 O066 3.5(9) . . . . ?
C380 C159 C165 N026 -174.2(5) . . . . ?
C381 C395 C410 C331 177.7(7) . . . . ?
C381 C395 C431 S06 -178.0(6) . . . . ?
C381 C395 C431 C564 4.1(13) . . . . ?
C381 C519 C574 C42 15(2) . . . . ?
C383 N204 C424 N238 172.0(6) . . . . ?
C383 N204 C424 C455 -9.7(11) . . . . ?
C383 C227 C339 C228 -178.6(6) . . . . ?
C385 C344 C345 O333 -3.2(12) . . . . ?
C385 C344 C345 C317 178.9(8) . . . . ?
C386 N279 C308 N235 176.8(8) . . . . ?
C386 N279 C308 C387 -0.5(14) . . . . ?
C386 C275 C377 C409 -179.0(7) . . . . ?
C390 O174 C459 C545 -173.8(8) . . . . ?
C390 C329 C397 C335 2.2(11) . . . . ?
C390 C329 C397 C409 -178.7(7) . . . . ?
C390 C415 C416 O417 171.8(9) . . . . ?
C390 C415 C416 N173 -10.4(13) . . . . ?
C392 O061 C306 C183 16.0(10) . . . . ?
C392 O061 C306 C251 -162.8(5) . . . . ?
C395 C381 C498 C426 -1.0(17) . . . . ?
C395 C381 C498 C481 179.9(10) . . . . ?
C395 C381 C519 C574 176.1(12) . . . . ?
C396 N121 C321 N071 178.6(7) . . . . ?
C396 N121 C321 C286 -1.9(12) . . . . ?
C396 C287 C463 C352 -175.7(7) . . . . ?
C397 C329 C390 O174 177.6(7) . . . . ?
C397 C329 C390 C415 -3.2(11) . . . . ?
C398 C374 C401 N356 169.4(7) . . . . ?
C398 C374 C401 C530 -7.8(11) . . . . ?
C398 C506 C567 C530 -5.4(17) . . . . ?
C399 C292 C331 S06 -174.5(6) . . . . ?
C399 C292 C331 C410 1.7(12) . . . . ?
C399 C394 C406 C177 -1.0(12) . . . . ?
C400 O057 C259 C192 178.9(6) . . . . ?
C400 O057 C259 C293 -0.9(10) . . . . ?
C401 C374 C398 C440 -172.6(7) . . . . ?
C401 C374 C398 C506 6.2(10) . . . . ?
C401 C530 C567 C506 4.0(16) . . . . ?
C406 C177 C274 O190 -6.0(12) . . . . ?
C406 C177 C274 N151 173.7(7) . . . . ?
C406 C394 C399 C292 0.7(12) . . . . ?
C408 C302 C318 N181 -0.6(10) . . . . ?
C408 C302 C318 C207 180.0(6) . . . . ?
C409 O138 C378 C514 166.2(7) . . . . ?
C410 C395 C431 S06 -0.1(9) . . . . ?
C410 C395 C431 C564 -178.1(7) . . . . ?
C411 C357 C465 O382 -8.7(13) . . . . ?
C411 C357 C465 C526 171.2(9) . . . . ?
C412 O246 C510 C516 -176.8(8) . . . . ?
C412 C237 C297 O096 -179.8(7) . . . . ?
C412 C237 C297 N245 -3.9(11) . . . . ?
C413 N236 C307 N176 175.0(7) . . . . ?
C413 N236 C307 C420 -5.3(13) . . . . ?
C413 C419 C429 C457 -178.8(8) . . . . ?
C414 C294 C316 N171 177.6(6) . . . . ?
C414 C294 C316 C375 -5.3(10) . . . . ?
C415 N364 C335 N250 178.7(8) . . . . ?
C415 N364 C335 C397 -3.0(12) . . . . ?
C418 C443 C484 C496 -178.8(8) . . . . ?
C418 C443 C484 C566 2.6(11) . . . . ?
C419 N231 C319 N295 179.7(6) . . . . ?
C419 N231 C319 C337 1.3(10) . . . . ?
C419 C429 C457 O434 177.6(10) . . . . ?
C419 C429 C457 C337 -0.1(14) . . . . ?
C421 C371 C400 O057 68.8(9) . . . . ?
C423 O105 C187 C241 3.3(9) . . . . ?
C423 O105 C187 C273 -177.4(6) . . . . ?
C424 N204 C383 O179 -1.6(12) . . . . ?
C424 N204 C383 C227 178.5(6) . . . . ?
C424 N238 C439 N299 -179.0(6) . . . . ?
C424 N238 C439 C471 -1.8(11) . . . . ?
C424 C455 C563 C471 -0.2(15) . . . . ?
C425 O085 C276 C169 -174.9(6) . . . . ?
C425 O085 C276 C265 5.2(10) . . . . ?
C431 S06 C331 C292 176.6(6) . . . . ?
C431 S06 C331 C410 -0.3(5) . . . . ?
C431 C395 C410 C331 -0.1(9) . . . . ?
C432 C222 C277 C289 -175.6(6) . . . . ?
C432 C222 C277 C346 6.6(11) . . . . ?
C433 O051 C074 C086 164.2(6) . . . . ?
C433 O051 C074 C137 -13.7(10) . . . . ?
C436 C290 C310 O072 -10.1(10) . . . . ?
C436 C290 C310 N144 169.8(7) . . . . ?
C437 S03 C296 C163 176.0(6) . . . . ?
C437 S03 C296 C438 -0.2(6) . . . . ?
C437 C426 C438 C296 0.8(10) . . . . ?
C437 C426 C498 C381 -134.0(11) . . . . ?
C437 C426 C498 C481 45.2(13) . . . . ?
C438 C426 C437 S03 -1.0(9) . . . . ?
C438 C426 C437 C491 -175.7(7) . . . . ?
C438 C426 C498 C381 53.9(14) . . . . ?
C438 C426 C498 C481 -127.0(9) . . . . ?
C439 N238 C424 N204 178.5(6) . . . . ?
C439 N238 C424 C455 0.1(10) . . . . ?
C439 N299 C464 O403 4.6(13) . . . . ?
C439 N299 C464 C495 -177.1(8) . . . . ?
C439 C471 C563 C455 -1.3(15) . . . . ?
C440 O262 C494 C570 171.4(8) . . . . ?
C440 C398 C506 C567 178.6(10) . . . . ?
C441 C214 C322 O157 -3.6(10) . . . . ?
C441 C214 C322 N125 176.9(7) . . . . ?
C443 N239 C290 C310 178.7(6) . . . . ?
C443 N239 C290 C436 0.4(10) . . . . ?
C443 C418 C542 C16 -0.1(16) . . . . ?
C443 C484 C496 O453 179.9(7) . . . . ?
C443 C484 C496 C436 -0.8(13) . . . . ?
C443 C484 C566 C16 -0.1(15) . . . . ?
C446 C351 C362 O243 -5.4(10) . . . . ?
C446 C351 C362 N198 171.3(6) . . . . ?
C446 C447 C456 C312 -0.2(13) . . . . ?
C448 C263 C269 N144 -172.1(6) . . . . ?
C448 C263 C269 C350 3.9(10) . . . . ?
C457 O434 C573 C568 -168.4(12) . . . . ?
C457 C337 C361 C412 -177.2(8) . . . . ?
C459 O174 C390 C329 0.4(11) . . . . ?
C459 O174 C390 C415 -178.9(7) . . . . ?
C460 O366 C548 C25 160.6(10) . . . . ?
C460 C375 C462 C467 179.9(8) . . . . ?
C462 C375 C460 O366 -3.7(12) . . . . ?
C462 C375 C460 C441 178.0(8) . . . . ?
C463 C287 C396 O359 1.4(12) . . . . ?
C463 C287 C396 N121 174.4(6) . . . . ?
C463 C352 C365 C323 1.6(11) . . . . ?
C463 C352 C365 C476 -179.2(7) . . . . ?
C464 N299 C439 N238 -177.0(7) . . . . ?
C464 N299 C439 C471 5.8(12) . . . . ?
C464 C495 C575 C9 178(2) . . . . ?
C465 O382 C504 C539 69.4(16) . . . . ?
C465 C357 C411 C448 179.2(8) . . . . ?
C466 O106 C354 C087 -177.0(6) . . . . ?
C466 O106 C354 C326 4.7(10) . . . . ?
C468 O161 C284 C303 174.1(6) . . . . ?
C468 O161 C284 C341 -1.2(11) . . . . ?
C472 O141 C352 C365 179.5(7) . . . . ?
C472 O141 C352 C463 1.1(11) . . . . ?
C478 O180 C363 C248 -175.7(8) . . . . ?
C478 O180 C363 C380 4.3(13) . . . . ?
C481 C42 C574 C519 -23(3) . . . . ?
C485 N388 C495 C464 -179.8(8) . . . . ?
C485 N388 C495 C575 0.6(13) . . . . ?
C485 C503 C515 C581 2.0(18) . . . . ?
C490 O094 C158 C101 -174.6(7) . . . . ?
C490 O094 C158 C234 7.0(10) . . . . ?
C494 O262 C440 C342 6.6(11) . . . . ?
C494 O262 C440 C398 -174.0(8) . . . . ?
C495 N388 C485 C503 -179.9(9) . . . . ?
C495 N388 C485 C588 -6.6(12) . . . . ?
C496 O453 C538 C7 -174.9(10) . . . . ?
C496 C484 C566 C16 -178.6(11) . . . . ?
C498 C381 C395 C410 65.3(13) . . . . ?
C498 C381 C395 C431 -117.2(11) . . . . ?
C498 C381 C519 C574 -4.6(17) . . . . ?
C498 C426 C437 S03 -173.8(7) . . . . ?
C498 C426 C437 C491 11.5(14) . . . . ?
C498 C426 C438 C296 174.3(7) . . . . ?
C500 N343 C350 C269 179.8(7) . . . . ?
C500 N343 C350 C357 0.0(12) . . . . ?
C503 N404 C555 O488 -1.8(18) . . . . ?
C503 N404 C555 C500 179.2(9) . . . . ?
C503 C485 C588 C9 -173.6(16) . . . . ?
C503 C485 C588 C584 -2.3(14) . . . . ?
C503 C515 C581 C584 -10(3) . . . . ?
C504 O382 C465 C357 -169.5(8) . . . . ?
C504 O382 C465 C526 10.6(15) . . . . ?
C506 C398 C440 O262 -2.1(12) . . . . ?
C506 C398 C440 C342 177.3(7) . . . . ?
C510 O246 C412 C237 175.3(7) . . . . ?
C510 O246 C412 C361 -5.9(12) . . . . ?
C511 C371 C400 O057 -164.4(8) . . . . ?
C512 C553 C565 C523 -49.4(17) . . . . ?
C515 C581 C584 C588 13(4) . . . . ?
C519 C381 C395 C410 -115.4(10) . . . . ?
C519 C381 C395 C431 62.1(12) . . . . ?
C519 C381 C498 C426 179.7(10) . . . . ?
C519 C381 C498 C481 0.7(16) . . . . ?
C523 C281 C346 C277 -179.0(7) . . . . ?
C523 C281 C346 C512 -2.6(12) . . . . ?
C526 C500 C555 O488 -5.3(16) . . . . ?
C526 C500 C555 N404 173.7(10) . . . . ?
C532 O333 C345 C317 0.6(15) . . . . ?
C532 O333 C345 C344 -177.0(9) . . . . ?
C538 O453 C496 C436 2.3(13) . . . . ?
C538 O453 C496 C484 -178.5(8) . . . . ?
C542 C16 C566 C484 -2.7(18) . . . . ?
C542 C418 C443 N239 174.9(8) . . . . ?
C542 C418 C443 C484 -2.7(13) . . . . ?
C548 O366 C460 C375 -167.1(9) . . . . ?
C548 O366 C460 C441 11.3(13) . . . . ?
C555 N404 C503 C485 -176.0(9) . . . . ?
C555 N404 C503 C515 -1.6(18) . . . . ?
C555 C500 C526 C465 179.9(9) . . . . ?
C566 C16 C542 C418 2.8(19) . . . . ?
C566 C484 C496 O453 -1.6(13) . . . . ?
C566 C484 C496 C436 177.7(8) . . . . ?
C573 O434 C457 C337 171.8(9) . . . . ?
C573 O434 C457 C429 -6.0(17) . . . . ?
C574 C42 C481 C498 18(3) . . . . ?
C575 C9 C588 C485 -14(3) . . . . ?
C575 C9 C588 C584 176.7(15) . . . . ?
C581 C584 C588 C9 163(3) . . . . ?
C581 C584 C588 C485 -7(3) . . . . ?
C588 C9 C575 C495 9(4) . . . . ?
C588 C485 C503 N404 179.1(8) . . . . ?
C588 C485 C503 C515 4.1(16) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.047 0.706 13800 4091 ' '
2 0.892 0.019 0.626 9 0 ' '
3 0.037 0.028 0.070 9 -1 ' '
4 0.941 0.089 0.056 7 0 ' '
5 0.492 0.144 0.282 7 0 ' '
6 0.382 0.177 0.517 8 0 ' '
7 0.980 0.245 0.233 7 1 ' '
8 0.980 0.255 0.733 7 1 ' '
9 0.382 0.323 0.017 8 0 ' '
10 0.941 0.411 0.556 7 0 ' '
11 0.037 0.472 0.570 9 -1 ' '
12 0.892 0.481 0.126 9 0 ' '
13 0.108 0.519 0.874 9 0 ' '
14 0.963 0.528 0.430 9 -1 ' '
15 0.059 0.589 0.444 7 0 ' '
16 0.618 0.677 0.983 8 0 ' '
17 0.020 0.745 0.267 7 1 ' '
18 0.020 0.755 0.767 7 1 ' '
19 0.618 0.823 0.483 8 0 ' '
20 0.059 0.911 0.944 7 0 ' '
21 0.963 0.972 0.930 9 -1 ' '
22 0.108 0.981 0.374 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id mol1
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
