####################################################################### 
# 
# 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_end_ccdc
_database_code_depnum_ccdc_archive 'CCDC 2002410'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/cplu.202000416 2020
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 Cl2, 2(C122 H128 N19 O25), C H4 O'
_chemical_formula_sum            'C251 H265 Cl2 N38 O51'
_chemical_formula_weight         4700.89
_chemical_absolute_configuration ad
_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'
Cl Cl 0.3639 0.7018 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   25.701(4)
_cell_length_b                   34.146(6)
_cell_length_c                   35.576(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31220(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5341
_cell_measurement_temperature    130
_cell_measurement_theta_max      59.5
_cell_measurement_theta_min      18.8
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.830
_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    1.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9916
_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  0.0736
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63766
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        46.092
_diffrn_reflns_theta_max         46.092
_diffrn_reflns_theta_min         1.793
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'RIGAKU FRX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'rotating anode'
_diffrn_source_current           66.0
_diffrn_source_power             2.97
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                15500
_reflns_number_total             25221
_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       'CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 4687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3121
_refine_ls_number_reflns         25221
_refine_ls_number_restraints     883
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0879P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1714
_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
 C360-C294 = C6-C360 = C360-C326
 1.54 with sigma of 0.002
 C347-C333 = C359-C347 = C347-C248 = O126-C248
 1.54 with sigma of 0.002
 C332-C10 = C9-C332 = C332-C264 = O085-C264
 1.54 with sigma of 0.002
 C316-C312 = C352-C312 = C312-C299 = O108-C299
 1.54 with sigma of 0.02
 C371-C334 = C40-C334 = O201-C334
 1.54 with sigma of 0.02
 C40-C371 = C40-C11
 1.54 with sigma of 0.002
 C40-C334 = O201-C334
 1.54 with sigma of 0.002
 C371-C334 = C371-C11
 2.8 with sigma of 0.02
 C7-C4 = C8-C4 = C4-C324 = O147-C324
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C316, C352, C312, C299, O108
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C333, C359, C347, C248, O126
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O057, C294, C360, C326, C6
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C9, C10, C332, C264, O085
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C059, C142, C092, C141, C277, C154
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C4, C8, C324, O147, C234
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C215, C194, C209, C272, C212, N060, C151, C186, C274, C275
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C40, C371, C334, O201, C209
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C046, O031, C283, C260, C356, C335
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C182, N022, C071, C046, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C177, C072, C204, C099, C183, C249
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C106, N013, C052, C139, C159, C118
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C104, C150, N011, C146, C087, C167
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C086, N027, C026, C044, C129, C051, C065
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C371, C40, C11, C334, O201, C209
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C252, C214, C235, C239, C261, N066
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C158, C281, C203, C196, C188, C242
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C129, C051, C086, N027, C026, C044
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C213, N110, C092, C141, C210, C184
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C083, C149, C211, C265, C207, C123
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 N006, C023, C068, C107, C244, C100
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C236, O010
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C190, C208, C130, C189, N090, C187
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C132, C043, C071, C180, C202, C021
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C179, C291, C269, C1, O088
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N053, C143, O005
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C017, C146, C087, C175, C216, C109
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C332, C9, C264, O085
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C183, C249, C177, C072, C204, C099
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C179, C291, C269, C1, O088, C244
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C322, C318, C284, C293, C302, C292
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C158, C242, C188, C196, C203, C281
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C135, O042
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C158, N050, C065, O015, C281, C242, C188, C196, C203
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4.a Ternary CH refined with riding coordinates:
 C039(H039), C117(H117), C148(H148), C161(H161), C163(H163), C165(H165),
 C217(H217), C253(H253), C260(H260), C271(H271), C286(H286), C291(H291),
 C307(H307), C312(H312), C319(H319), C325(H325), C330(H330), C332(H332),
 C347(H347), C360(H360), C40(H40), C4(H4)
4.b Secondary CH2 refined with riding coordinates:
 C112(H11A,H11B), C174(H17A,H17B), C191(H19A,H19B), C219(H21A,H21B), C220(H22F,
 H22G), C227(H22D,H22E), C228(H22H,H22I), C237(H23A,H23B), C248(H24A,H24B),
 C251(H25A,H25B), C258(H25C,H25D), C264(H26A,H26B), C266(H26F,H26G), C273(H27A,
 H27B), C278(H27F,H27G), C283(H28A,H28B), C294(H29A,H29B), C299(H29F,H29G),
 C308(H30G,H30H), C324(H32M,H32N), C334(H33M,H33N), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N003(H003), N012(H012), N016(H016), N029(H029), N032(H032), N034(H034),
 N035(H035), N036(H036), N040(H040), N047(H047), N050(H050), C051(H051),
 N053(H053), N056(H056), N(H), C075(H075), C077(H077), N081(H081), N082(H082),
 C096(H096), C100(H100), C102(H102), C104(H104), C109(H109), N110(H110),
 C113(H113), N116(H116), C118(H118), C120(H120), N122(H122), C127(H127),
 C130(H130), C132(H132), C140(H140), C142(H142), C144(H144), C153(H153),
 C154(H154), C155(H155), C162(H162), C172(H172), C175(H175), C176(H176),
 C177(H177), C180(H180), C183(H183), C184(H184), C185(H185), C186(H186),
 C194(H194), C196(H196), C199(H199), C202(H202), C203(H203), C207(H207),
 C211(H211), C214(H214), C216(H216), C221(H221), C222(H222), C223(H223),
 C229(H229), C231(H231), C238(H238), C243(H243), C246(H246), C247(H247),
 C249(H249), C256(H256), C257(H257), C265(H265), C267(H267), C268(H268),
 C274(H274), C275(H275), C276(H276), C277(H277), C280(H280), C281(H281),
 C282(H282), C287(H287), C292(H292), C296(H296), C300(H300), C302(H302),
 C318(H318), C322(H322)
4.d Idealised Me refined as rotating group:
 C179(H17C,H17D,H17E), C224(H22A,H22B,H22C), C269(H26C,H26D,H26E), C270(H27C,
 H27D,H27E), C288(H28C,H28D,H28E), C290(H29C,H29D,H29E), C301(H30A,H30B,H30C),
 C305(H30L,H30M,H30N), C306(H30D,H30E,H30F), C309(H30I,H30J,H30K), C310(H31A,
 H31B,H31C), C316(H31D,H31E,H31F), C320(H32D,H32E,H32F), C321(H32G,H32H,H32I),
 C323(H32J,H32K,H32L), C326(H32A,H32B,H32C), C328(H32O,H32P,H32Q), C331(H33A,
 H33B,H33C), C333(H33D,H33E,H33F), C335(H33G,H33H,H33I), C336(H33J,H33K,H33L),
 C339(H33O,H33P,H33Q), C352(H35J,H35K,H35L), C356(H35A,H35B,H35C), C357(H35D,
 H35E,H35F), C359(H35G,H35H,H35I), C371(H37A,H37B,H37C), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,
 H8B,H8C), C7(H7A,H7B,H7C), C11(H11C,H11D,H11E)
4.e Idealised tetrahedral OH refined as rotating group:
 O009(H009), O054(H054), O058(H058), O101(H101), O114(H114), O119(H119),
 O166(H166)
;
_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
Cl00 Cl 0.83198(17) 0.65850(15) -0.13268(16) 0.1245(17) Uani 1 1 d . . . . .
Cl Cl 0.8005(2) 0.57425(16) -0.15892(15) 0.1315(19) Uani 1 1 d . . . . .
N003 N 0.2480(5) 0.4612(2) 0.0215(3) 0.039(3) Uani 1 1 d . . . . .
H003 H 0.262688 0.456305 0.000299 0.047 Uiso 1 1 calc R U . . .
O004 O 0.5445(4) 0.3430(3) 0.0226(3) 0.055(3) Uani 1 1 d . . . . .
O005 O 0.1466(3) 0.7533(2) -0.1052(2) 0.056(2) Uani 1 1 d . . . . .
N006 N 0.0468(4) 0.7590(3) -0.0404(3) 0.051(2) Uani 1 1 d . . . . .
N007 N 0.1254(6) 0.7024(3) 0.0437(3) 0.054(3) Uani 1 1 d . . . . .
O008 O 0.5517(4) 0.6428(2) -0.0142(3) 0.065(3) Uani 1 1 d . . . . .
O009 O 0.4389(4) 0.3082(3) -0.0697(3) 0.073(3) Uani 1 1 d . . . . .
H009 H 0.435055 0.305225 -0.092424 0.109 Uiso 1 1 calc R U . . .
O010 O 0.4441(4) 0.4056(2) -0.0480(2) 0.063(3) Uani 1 1 d . . . . .
N011 N 0.1107(4) 0.6627(3) -0.0682(3) 0.047(3) Uani 1 1 d . . . . .
N012 N 0.0603(4) 0.6669(2) -0.0042(3) 0.039(3) Uani 1 1 d . . . . .
H012 H 0.091750 0.674042 -0.008915 0.046 Uiso 1 1 calc R U . . .
N013 N 0.6822(4) 0.3330(3) -0.0476(3) 0.047(3) Uani 1 1 d . . . . .
O014 O 0.1463(3) 0.8162(3) 0.0239(3) 0.060(3) Uani 1 1 d . . . . .
O015 O 0.2326(3) 0.3459(2) -0.0384(2) 0.056(2) Uani 1 1 d . . . . .
N016 N 0.2017(4) 0.7469(3) 0.0135(4) 0.045(3) Uani 1 1 d . . . . .
H016 H 0.181863 0.730902 0.001458 0.054 Uiso 1 1 calc R U . . .
C017 C 0.0291(6) 0.6572(3) -0.0338(4) 0.042(3) Uani 1 1 d . . . . .
N018 N 0.2500(5) 0.3980(3) -0.0946(3) 0.046(3) Uani 1 1 d . . . . .
O019 O 0.4577(4) 0.4464(2) 0.0926(3) 0.064(3) Uani 1 1 d . . . . .
O020 O 0.2688(4) 0.3630(3) 0.1021(3) 0.067(3) Uani 1 1 d . . . . .
C021 C 0.4116(5) 0.6569(3) 0.0829(4) 0.046(3) Uani 1 1 d . . . . .
N022 N 0.4218(4) 0.6526(3) 0.0142(3) 0.050(3) Uani 1 1 d . . . . .
C023 C 0.0657(5) 0.7577(3) -0.0739(4) 0.048(3) Uani 1 1 d . . . . .
O024 O 0.2213(4) 0.6650(3) -0.1273(3) 0.066(3) Uani 1 1 d . . . . .
C026 C 0.3792(5) 0.3460(3) 0.0406(4) 0.041(2) Uani 1 1 d . . . . .
N027 N 0.3562(4) 0.3443(2) 0.0054(3) 0.045(2) Uani 1 1 d . . . . .
N028 N 0.7305(4) 0.2399(3) -0.0071(3) 0.046(3) Uani 1 1 d . . . . .
N029 N 0.7657(4) 0.2456(3) 0.0648(3) 0.045(3) Uani 1 1 d . . . . .
H029 H 0.739321 0.231191 0.059340 0.054 Uiso 1 1 calc R U . . .
O030 O 0.5557(3) 0.4606(2) 0.0024(3) 0.057(3) Uani 1 1 d . . . . .
O031 O 0.4864(4) 0.6528(3) 0.1213(3) 0.076(3) Uani 1 1 d . . . . .
N032 N 0.5781(4) 0.3247(3) -0.0483(3) 0.053(3) Uani 1 1 d . . . . .
H032 H 0.596507 0.317589 -0.029251 0.063 Uiso 1 1 calc R U . . .
O033 O 0.2452(3) 0.5324(2) -0.0583(3) 0.051(2) Uani 1 1 d . . . . .
N034 N 0.3701(5) 0.4402(3) -0.0648(3) 0.052(3) Uani 1 1 d . . . . .
H034 H 0.342636 0.451116 -0.055801 0.063 Uiso 1 1 calc R U . . .
N035 N 0.4583(5) 0.3344(3) 0.0070(3) 0.050(3) Uani 1 1 d . . . . .
H035 H 0.438223 0.328518 -0.011537 0.060 Uiso 1 1 calc R U . . .
N036 N 0.0086(5) 0.7612(3) 0.0309(4) 0.068(4) Uani 1 1 d . . . . .
H036 H 0.038431 0.770374 0.024305 0.081 Uiso 1 1 calc R U . . .
N037 N 0.4299(5) 0.5498(3) 0.0246(5) 0.051(3) Uani 1 1 d . . . . .
O038 O 0.6370(4) 0.2373(3) -0.0786(3) 0.077(3) Uani 1 1 d . . . . .
C039 C 0.2675(5) 0.6662(4) -0.0538(3) 0.038(3) Uani 1 1 d . . . . .
H039 H 0.281111 0.642138 -0.065055 0.045 Uiso 1 1 calc R U . . .
N040 N 0.4266(5) 0.5373(3) -0.0484(3) 0.046(3) Uani 1 1 d . . . . .
H040 H 0.446905 0.527997 -0.031403 0.055 Uiso 1 1 calc R U . . .
O041 O 0.1609(3) 0.8797(3) 0.0308(3) 0.069(3) Uani 1 1 d . . . . .
O042 O 0.5775(4) 0.3322(3) -0.1098(3) 0.071(3) Uani 1 1 d . . . . .
C043 C 0.3362(5) 0.6617(3) 0.0413(4) 0.035(3) Uani 1 1 d . . . . .
C044 C 0.3490(5) 0.3526(3) 0.0741(4) 0.050(3) Uani 1 1 d . . . . .
N045 N 0.7246(5) 0.3347(3) 0.0205(4) 0.055(3) Uani 1 1 d . . . . .
C046 C 0.4677(6) 0.6515(4) 0.0852(4) 0.058(3) Uani 1 1 d . . . . .
N047 N 0.1982(4) 0.4409(3) -0.0456(4) 0.052(3) Uani 1 1 d . . . . .
H047 H 0.224041 0.425757 -0.040607 0.062 Uiso 1 1 calc R U . . .
O048 O 0.3547(5) 0.5755(3) -0.0530(3) 0.076(3) Uani 1 1 d . . . . .
N049 N 0.5010(6) 0.4863(3) -0.0580(4) 0.061(4) Uani 1 1 d . . . . .
N050 N 0.3146(4) 0.3447(3) -0.0637(3) 0.059(2) Uani 1 1 d . . . . .
H050 H 0.346643 0.344601 -0.056836 0.070 Uiso 1 1 calc R U . . .
C051 C 0.2737(6) 0.3546(3) 0.0347(4) 0.055(3) Uani 1 1 d . . . . .
H051 H 0.237857 0.355579 0.031469 0.066 Uiso 1 1 calc R U . . .
C052 C 0.7342(6) 0.3375(3) -0.0471(4) 0.044(3) Uani 1 1 d . . . . .
N053 N 0.1489(4) 0.7761(3) -0.0477(3) 0.057(3) Uani 1 1 d . . . . .
H053 H 0.130340 0.781503 -0.028248 0.069 Uiso 1 1 calc R U . . .
O054 O 0.1939(4) 0.8407(3) -0.0888(3) 0.075(3) Uani 1 1 d . . . . .
H054 H 0.172865 0.857739 -0.082952 0.113 Uiso 1 1 calc R U . . .
N056 N 0.4768(4) 0.6357(3) -0.0481(4) 0.060(4) Uani 1 1 d . . . . .
H056 H 0.443701 0.637068 -0.044582 0.072 Uiso 1 1 calc R U . . .
O057 O 0.0666(4) 0.7890(3) 0.1940(3) 0.071(3) Uani 1 1 d . . . . .
O058 O 0.6264(3) 0.6129(3) 0.0489(3) 0.074(3) Uani 1 1 d . . . . .
H058 H 0.635069 0.625544 0.030314 0.111 Uiso 1 1 calc R U . . .
C059 C 0.2784(6) 0.4639(3) 0.0525(4) 0.050(3) Uani 1 1 d . . . . .
N060 N 0.3076(4) 0.4882(3) -0.0979(3) 0.055(3) Uani 1 1 d . . . . .
O061 O 0.1692(4) 0.4777(3) 0.0480(3) 0.068(3) Uani 1 1 d . . . . .
O062 O 0.6406(4) 0.3543(3) 0.1779(3) 0.077(3) Uani 1 1 d . . . . .
O063 O 0.6037(5) 0.4231(3) -0.0338(3) 0.087(3) Uani 1 1 d . . . . .
O064 O 0.6294(4) 0.1816(3) 0.0590(3) 0.066(3) Uani 1 1 d . . . . .
C065 C 0.2807(5) 0.3468(3) -0.0358(4) 0.039(3) Uani 1 1 d . . . . .
N066 N 0.6929(4) 0.2170(3) 0.1108(3) 0.048(3) Uani 1 1 d . . . . .
O067 O 0.2329(4) 0.6565(2) 0.0077(2) 0.052(3) Uani 1 1 d . . . . .
C068 C -0.0064(5) 0.7522(3) -0.0343(4) 0.049(3) Uani 1 1 d . . . . .
O069 O 0.0317(4) 0.6433(3) -0.1698(3) 0.083(3) Uani 1 1 d . . . . .
O070 O 0.5861(4) 0.5413(3) 0.1026(4) 0.084(3) Uani 1 1 d . . . . .
C071 C 0.3921(5) 0.6582(3) 0.0451(4) 0.045(3) Uani 1 1 d . . . . .
C072 C 0.5463(5) 0.5892(4) -0.1283(4) 0.056(3) Uani 1 1 d . . . . .
O073 O 0.1599(4) 0.4791(3) -0.0908(3) 0.077(3) Uani 1 1 d . . . . .
N N 0.3202(4) 0.6639(2) 0.0015(3) 0.048(3) Uani 1 1 d . . . . .
H H 0.344261 0.667472 -0.014907 0.057 Uiso 1 1 calc R U . . .
C075 C 0.0823(6) 0.6736(3) 0.0980(5) 0.057(4) Uani 1 1 d . . . . .
H075 H 0.054612 0.658210 0.106054 0.068 Uiso 1 1 calc R U . . .
N076 N 0.5477(5) 0.5804(4) -0.0600(4) 0.063(4) Uani 1 1 d . . . . .
C077 C 0.4267(7) 0.3493(4) 0.1089(4) 0.059(4) Uani 1 1 d . . . . .
H077 H 0.442336 0.350216 0.132514 0.071 Uiso 1 1 calc R U . . .
N078 N 0.0750(6) 0.7943(4) 0.0772(3) 0.059(3) Uani 1 1 d . . . . .
C079 C 0.1945(6) 0.6655(3) -0.1001(5) 0.056(4) Uani 1 1 d . . . . .
O080 O 0.2691(4) 0.7883(3) 0.0028(3) 0.081(3) Uani 1 1 d . . . . .
N081 N 0.5189(6) 0.5423(3) 0.0606(4) 0.066(4) Uani 1 1 d . . . . .
H081 H 0.511179 0.540386 0.037188 0.079 Uiso 1 1 calc R U . . .
N082 N 0.5838(4) 0.2602(3) 0.0416(4) 0.046(3) Uani 1 1 d . . . . .
H082 H 0.612250 0.267890 0.031194 0.055 Uiso 1 1 calc R U . . .
C083 C 0.7826(6) 0.2468(3) -0.0015(4) 0.049(3) Uani 1 1 d . . . . .
O084 O 0.8355(5) 0.2479(3) -0.0968(4) 0.088(4) Uani 1 1 d . . . . .
O085 O 0.5426(3) 0.4474(3) -0.1643(3) 0.079(3) Uani 1 1 d D . . . .
C086 C 0.3046(5) 0.3497(3) 0.0032(4) 0.046(3) Uani 1 1 d . . . . .
C087 C 0.0291(5) 0.6508(4) -0.1045(4) 0.053(4) Uani 1 1 d . . . . .
O088 O -0.0482(4) 0.7419(3) -0.1328(3) 0.085(3) Uani 1 1 d . . . . .
O089 O 0.2917(5) 0.5675(3) 0.0866(3) 0.078(3) Uani 1 1 d . . . . .
N090 N 0.6530(4) 0.3115(3) 0.0696(3) 0.060(3) Uani 1 1 d . . . . .
O091 O 0.7697(4) 0.3653(3) 0.0683(3) 0.087(4) Uani 1 1 d . . . . .
C092 C 0.3324(6) 0.4557(3) 0.0450(4) 0.055(3) Uani 1 1 d . . . . .
O093 O -0.0373(4) 0.7359(3) 0.0821(3) 0.084(3) Uani 1 1 d . . . . .
O094 O 0.0025(4) 0.6514(3) 0.0439(3) 0.083(4) Uani 1 1 d . . . . .
C095 C 0.4344(5) 0.3405(3) 0.0423(4) 0.037(3) Uani 1 1 d . . . . .
C096 C 0.3769(7) 0.3534(4) 0.1067(4) 0.063(4) Uani 1 1 d . . . . .
H096 H 0.358651 0.357302 0.128979 0.076 Uiso 1 1 calc R U . . .
C097 C -0.0306(6) 0.7522(4) 0.0004(4) 0.051(4) Uani 1 1 d . . . . .
O098 O 0.8020(4) 0.2804(3) 0.1126(3) 0.073(3) Uani 1 1 d . . . . .
C099 C 0.4921(5) 0.6279(4) -0.0871(5) 0.056(3) Uani 1 1 d . . . . .
C100 C 0.0383(5) 0.7504(4) -0.1085(4) 0.061(3) Uani 1 1 d . . . . .
H100 H 0.055095 0.748950 -0.131585 0.074 Uiso 1 1 calc R U . . .
O101 O 0.3540(3) 0.6898(3) -0.0702(3) 0.066(3) Uani 1 1 d . . . . .
H101 H 0.358594 0.668765 -0.059587 0.099 Uiso 1 1 calc R U . . .
C102 C 0.4963(6) 0.6470(3) 0.0532(4) 0.058(4) Uani 1 1 d . . . . .
H102 H 0.532162 0.643826 0.055077 0.069 Uiso 1 1 calc R U . . .
O103 O 0.6448(5) 0.5107(3) -0.0310(3) 0.078(3) Uani 1 1 d . . . . .
C104 C 0.1127(5) 0.6565(3) -0.1361(4) 0.048(3) Uani 1 1 d . . . . .
H104 H 0.132527 0.658026 -0.157870 0.057 Uiso 1 1 calc R U . . .
C105 C 0.7157(7) 0.2369(4) -0.0422(6) 0.058(4) Uani 1 1 d . . . . .
C106 C 0.6576(5) 0.3320(3) -0.0801(4) 0.044(3) Uani 1 1 d . . . . .
C107 C -0.0411(6) 0.7457(3) -0.0691(4) 0.051(3) Uani 1 1 d . . . . .
O108 O 0.7676(4) 0.3441(3) -0.1449(3) 0.080(3) Uani 1 1 d D . . . .
C109 C -0.0217(5) 0.6508(3) -0.0354(4) 0.055(4) Uani 1 1 d . . . . .
H109 H -0.041057 0.653165 -0.013471 0.066 Uiso 1 1 calc R U . . .
N110 N 0.3458(4) 0.4470(2) 0.0087(3) 0.051(2) Uani 1 1 d . . . . .
H110 H 0.322608 0.447519 -0.008686 0.061 Uiso 1 1 calc R U . . .
O111 O 0.6244(4) 0.1231(4) 0.0791(3) 0.085(4) Uani 1 1 d . . . . .
C112 C 0.5124(6) 0.4395(4) 0.0844(5) 0.075(5) Uani 1 1 d . . . . .
H11A H 0.524480 0.457833 0.065410 0.090 Uiso 1 1 calc R U . . .
H11B H 0.517281 0.413149 0.074934 0.090 Uiso 1 1 calc R U . . .
C113 C 0.4592(6) 0.3432(3) 0.0764(5) 0.065(4) Uani 1 1 d . . . . .
H113 H 0.495145 0.341283 0.078458 0.078 Uiso 1 1 calc R U . . .
O114 O 0.5798(5) 0.1563(3) -0.0476(4) 0.102(4) Uani 1 1 d . . . . .
H114 H 0.563444 0.136191 -0.052152 0.153 Uiso 1 1 calc R U . . .
C115 C 0.3376(7) 0.5630(3) 0.0648(7) 0.066(5) Uani 1 1 d . . . . .
N116 N 0.5896(4) 0.5500(3) 0.0004(5) 0.057(3) Uani 1 1 d . . . . .
H116 H 0.561884 0.564008 -0.000827 0.068 Uiso 1 1 calc R U . . .
C117 C 0.6123(7) 0.5423(4) 0.0368(5) 0.069(5) Uani 1 1 d . . . . .
H117 H 0.630958 0.517291 0.036184 0.083 Uiso 1 1 calc R U . . .
C118 C 0.6852(5) 0.3345(4) -0.1136(4) 0.058(4) Uani 1 1 d . . . . .
H118 H 0.668011 0.332601 -0.136560 0.069 Uiso 1 1 calc R U . . .
O119 O 0.1482(4) 0.3882(3) 0.0064(3) 0.081(3) Uani 1 1 d . . . . .
H119 H 0.128316 0.375502 0.019583 0.121 Uiso 1 1 calc R U . . .
C120 C -0.0807(6) 0.7455(3) 0.0060(5) 0.056(4) Uani 1 1 d . . . . .
H120 H -0.094559 0.744466 0.030151 0.067 Uiso 1 1 calc R U . . .
C121 C 0.8035(8) 0.2442(4) -0.0683(7) 0.074(5) Uani 1 1 d . . . . .
N122 N 0.2130(4) 0.6681(3) -0.0638(3) 0.051(3) Uani 1 1 d . . . . .
H122 H 0.190695 0.671134 -0.045974 0.062 Uiso 1 1 calc R U . . .
C123 C 0.8031(6) 0.2532(3) 0.0351(4) 0.055(3) Uani 1 1 d . . . . .
C124 C 0.4795(6) 0.4998(4) -0.0902(7) 0.058(5) Uani 1 1 d . . . . .
N125 N 0.6314(5) 0.2215(3) -0.0150(4) 0.066(4) Uani 1 1 d . . . . .
O126 O 0.1217(4) 0.6823(3) 0.1593(3) 0.079(3) Uani 1 1 d D . . . .
C127 C -0.0913(5) 0.7397(4) -0.0616(5) 0.066(4) Uani 1 1 d . . . . .
H127 H -0.113673 0.735056 -0.081664 0.079 Uiso 1 1 calc R U . . .
O128 O 0.2273(5) 0.5715(3) -0.1068(3) 0.088(4) Uani 1 1 d . . . . .
C129 C 0.2930(5) 0.3580(3) 0.0705(4) 0.051(3) Uani 1 1 d . . . . .
C130 C 0.6891(5) 0.3502(3) 0.1191(4) 0.050(3) Uani 1 1 d . . . . .
H130 H 0.716360 0.366217 0.126778 0.059 Uiso 1 1 calc R U . . .
O131 O 0.6009(4) 0.5538(3) -0.1691(3) 0.076(3) Uani 1 1 d . . . . .
C132 C 0.3057(6) 0.6671(3) 0.0704(4) 0.052(4) Uani 1 1 d . . . . .
H132 H 0.270329 0.671735 0.067126 0.062 Uiso 1 1 calc R U . . .
C133 C 0.1059(5) 0.8126(4) 0.1383(6) 0.050(4) Uani 1 1 d . . . . .
C134 C 0.0420(6) 0.7728(4) 0.0950(6) 0.058(4) Uani 1 1 d . . . . .
C135 C 0.6022(6) 0.3302(4) -0.0784(5) 0.055(4) Uani 1 1 d . . . . .
O136 O 0.6789(4) 0.2580(3) 0.2219(3) 0.083(3) Uani 1 1 d . . . . .
C137 C 0.1652(6) 0.7171(4) 0.0682(5) 0.047(4) Uani 1 1 d . . . . .
C138 C 0.1440(6) 0.8423(5) 0.0851(5) 0.055(4) Uani 1 1 d . . . . .
C139 C 0.7639(6) 0.3428(3) -0.0782(4) 0.045(3) Uani 1 1 d . . . . .
C140 C 0.0342(6) 0.7690(4) 0.1332(5) 0.058(4) Uani 1 1 d . . . . .
H140 H 0.007794 0.753324 0.142750 0.069 Uiso 1 1 calc R U . . .
C141 C 0.3700(5) 0.4539(3) 0.0749(4) 0.047(3) Uani 1 1 d . . . . .
C142 C 0.2628(6) 0.4710(3) 0.0900(4) 0.050(3) Uani 1 1 d . . . . .
H142 H 0.228197 0.475350 0.096403 0.060 Uiso 1 1 calc R U . . .
C143 C 0.1254(5) 0.7624(3) -0.0768(4) 0.042(3) Uani 1 1 d . . . . .
C144 C 0.3390(7) 0.5610(3) 0.0257(5) 0.056(4) Uani 1 1 d . . . . .
H144 H 0.308797 0.561535 0.011352 0.067 Uiso 1 1 calc R U . . .
C145 C 0.5051(8) 0.6411(3) -0.0172(5) 0.051(4) Uani 1 1 d . . . . .
C146 C 0.0552(5) 0.6568(3) -0.0681(4) 0.049(3) Uani 1 1 d . . . . .
O147 O 0.2127(4) 0.3950(3) -0.2092(3) 0.097(3) Uani 1 1 d D . . . .
C148 C 0.5236(5) 0.3288(4) -0.0419(4) 0.049(4) Uani 1 1 d . . . . .
H148 H 0.512956 0.352278 -0.055774 0.059 Uiso 1 1 calc R U . . .
C149 C 0.8196(6) 0.2498(4) -0.0328(5) 0.058(3) Uani 1 1 d . . . . .
C150 C 0.1345(5) 0.6614(4) -0.0999(4) 0.050(3) Uani 1 1 d . . . . .
C151 C 0.3735(5) 0.4392(4) -0.1012(5) 0.064(4) Uani 1 1 d . . . . .
C152 C 0.2164(6) 0.4254(5) -0.1093(5) 0.072(5) Uani 1 1 d . . . . .
C153 C 0.7485(9) 0.2394(3) -0.0732(5) 0.070(5) Uani 1 1 d . . . . .
H153 H 0.734610 0.238040 -0.097331 0.084 Uiso 1 1 calc R U . . .
C154 C 0.3018(6) 0.4709(4) 0.1165(4) 0.056(4) Uani 1 1 d . . . . .
H154 H 0.292915 0.477534 0.141064 0.067 Uiso 1 1 calc R U . . .
C155 C 0.4666(7) 0.5056(5) -0.1586(5) 0.066(5) Uani 1 1 d . . . . .
H155 H 0.474608 0.498560 -0.183221 0.079 Uiso 1 1 calc R U . . .
O156 O 0.5086(5) 0.2291(3) 0.0284(3) 0.079(3) Uani 1 1 d . . . . .
C157 C 0.1876(5) 0.4512(5) -0.0815(4) 0.047(4) Uani 1 1 d . . . . .
C158 C 0.3069(5) 0.3427(4) -0.1011(4) 0.046(2) Uani 1 1 d . . . . .
C159 C 0.7372(6) 0.3396(3) -0.1125(4) 0.050(3) Uani 1 1 d . . . . .
C160 C 0.1629(8) 0.7096(5) 0.1061(5) 0.077(5) Uani 1 1 d . . . . .
C161 C 0.1652(6) 0.4556(4) -0.0155(4) 0.061(4) Uani 1 1 d . . . . .
H161 H 0.146823 0.478906 -0.024645 0.073 Uiso 1 1 calc R U . . .
C162 C 0.6071(6) 0.5412(5) -0.1003(5) 0.066(5) Uani 1 1 d . . . . .
H162 H 0.632892 0.522140 -0.101453 0.079 Uiso 1 1 calc R U . . .
C163 C 0.2038(6) 0.7830(4) -0.0455(4) 0.057(4) Uani 1 1 d . . . . .
H163 H 0.220741 0.766209 -0.064145 0.068 Uiso 1 1 calc R U . . .
C164 C 0.1087(6) 0.8145(4) 0.0997(6) 0.058(4) Uani 1 1 d . . . . .
C165 C 0.5762(6) 0.2175(4) -0.0144(4) 0.058(4) Uani 1 1 d . . . . .
H165 H 0.562857 0.231583 -0.036436 0.070 Uiso 1 1 calc R U . . .
O166 O 0.4780(4) 0.3362(4) -0.1379(3) 0.105(4) Uani 1 1 d . . . . .
H166 H 0.508878 0.337593 -0.132258 0.157 Uiso 1 1 calc R U . . .
C167 C 0.0594(6) 0.6493(4) -0.1367(5) 0.071(4) Uani 1 1 d . . . . .
C168 C 0.7341(7) 0.3471(4) 0.0566(6) 0.065(5) Uani 1 1 d . . . . .
C169 C 0.6584(8) 0.2312(4) -0.0456(6) 0.074(6) Uani 1 1 d . . . . .
C170 C 0.4399(7) 0.5283(5) -0.0876(6) 0.069(5) Uani 1 1 d . . . . .
N171 N 0.6255(4) 0.1586(5) 0.0849(4) 0.062(4) Uani 1 1 d . . . . .
C172 C 0.8090(8) 0.3523(4) -0.0085(5) 0.079(5) Uani 1 1 d . . . . .
H172 H 0.823845 0.357263 0.014889 0.095 Uiso 1 1 calc R U . . .
C173 C 0.7599(7) 0.3417(4) -0.0089(5) 0.066(5) Uani 1 1 d . . . . .
C174 C 0.0615(6) 0.6460(4) -0.2056(4) 0.069(4) Uani 1 1 d . . . . .
H17A H 0.087311 0.625371 -0.207352 0.082 Uiso 1 1 calc R U . . .
H17B H 0.078625 0.671189 -0.207999 0.082 Uiso 1 1 calc R U . . .
C175 C -0.0215(5) 0.6431(4) -0.1035(4) 0.062(4) Uani 1 1 d . . . . .
H175 H -0.039985 0.639221 -0.125691 0.074 Uiso 1 1 calc R U . . .
C176 C 0.5557(6) 0.4445(4) -0.0986(6) 0.075(5) Uani 1 1 d . . . . .
H176 H 0.580702 0.424900 -0.100505 0.090 Uiso 1 1 calc R U . . .
C177 C 0.5226(5) 0.6085(4) -0.1583(4) 0.064(3) Uani 1 1 d . . . . .
H177 H 0.532457 0.603131 -0.182937 0.076 Uiso 1 1 calc R U . . .
C178 C 0.5754(6) 0.2728(4) 0.0775(5) 0.051(4) Uani 1 1 d . . . . .
C179 C -0.1064(7) 0.7684(5) -0.1935(5) 0.117(7) Uani 1 1 d . . . . .
H17C H -0.089862 0.792569 -0.200365 0.176 Uiso 1 1 calc R U . . .
H17D H -0.117603 0.769771 -0.167786 0.176 Uiso 1 1 calc R U . . .
H17E H -0.136050 0.764110 -0.209436 0.176 Uiso 1 1 calc R U . . .
C180 C 0.3278(6) 0.6656(3) 0.1074(4) 0.057(4) Uani 1 1 d . . . . .
H180 H 0.305718 0.667118 0.128066 0.068 Uiso 1 1 calc R U . . .
C181 C 0.2031(7) 0.7410(4) 0.0508(6) 0.064(5) Uani 1 1 d . . . . .
C182 C 0.4732(6) 0.6469(3) 0.0178(4) 0.048(3) Uani 1 1 d . . . . .
C183 C 0.4697(5) 0.6441(4) -0.1138(4) 0.060(3) Uani 1 1 d . . . . .
H183 H 0.443215 0.662083 -0.109389 0.073 Uiso 1 1 calc R U . . .
C184 C 0.4339(6) 0.4368(3) 0.0281(4) 0.057(3) Uani 1 1 d . . . . .
H184 H 0.467954 0.430152 0.021805 0.069 Uiso 1 1 calc R U . . .
C185 C -0.1121(6) 0.7400(4) -0.0256(5) 0.064(4) Uani 1 1 d . . . . .
H185 H -0.147716 0.736482 -0.022433 0.077 Uiso 1 1 calc R U . . .
C186 C 0.4020(5) 0.4113(4) -0.1231(5) 0.081(5) Uani 1 1 d . . . . .
H186 H 0.422910 0.393306 -0.110460 0.097 Uiso 1 1 calc R U . . .
C187 C 0.6128(5) 0.3019(3) 0.0918(4) 0.045(3) Uani 1 1 d . . . . .
C188 C 0.2594(5) 0.3697(4) -0.1571(4) 0.049(3) Uani 1 1 d . . . . .
C189 C 0.6877(5) 0.3324(4) 0.0808(4) 0.049(3) Uani 1 1 d . . . . .
C190 C 0.6091(5) 0.3150(4) 0.1295(4) 0.051(3) Uani 1 1 d . . . . .
C191 C 0.7177(8) 0.2800(5) 0.2401(5) 0.097(6) Uani 1 1 d . . . . .
H19A H 0.703572 0.291699 0.262751 0.116 Uiso 1 1 calc R U . . .
H19B H 0.729242 0.301013 0.223676 0.116 Uiso 1 1 calc R U . . .
C192 C 0.5320(7) 0.4597(4) -0.1297(5) 0.051(4) Uani 1 1 d . . . . .
C193 C 0.6231(5) 0.1725(4) 0.1229(4) 0.040(3) Uani 1 1 d . . . . .
C194 C 0.2797(5) 0.5194(4) -0.1554(4) 0.066(4) Uani 1 1 d . . . . .
H194 H 0.261925 0.540538 -0.165834 0.079 Uiso 1 1 calc R U . . .
C195 C 0.1184(7) 0.6880(5) 0.1230(6) 0.070(5) Uani 1 1 d . . . . .
C196 C 0.2817(5) 0.3435(4) -0.1791(4) 0.058(3) Uani 1 1 d . . . . .
H196 H 0.273006 0.342356 -0.204427 0.069 Uiso 1 1 calc R U . . .
C197 C 0.4281(7) 0.5516(4) 0.0645(7) 0.067(5) Uani 1 1 d . . . . .
C198 C 0.6101(6) 0.5361(5) -0.0317(5) 0.050(4) Uani 1 1 d . . . . .
C199 C 0.2421(6) 0.7553(4) 0.0752(5) 0.067(4) Uani 1 1 d . . . . .
H199 H 0.270941 0.768490 0.065734 0.081 Uiso 1 1 calc R U . . .
C200 C 0.3857(7) 0.5587(5) -0.0365(5) 0.051(4) Uani 1 1 d . . . . .
O201 O 0.3091(4) 0.4957(3) -0.2164(3) 0.100(3) Uani 1 1 d D . . . .
C202 C 0.3793(6) 0.6621(3) 0.1134(4) 0.050(3) Uani 1 1 d . . . . .
H202 H 0.392790 0.663272 0.137640 0.059 Uiso 1 1 calc R U . . .
C203 C 0.3188(5) 0.3173(4) -0.1643(4) 0.065(3) Uani 1 1 d . . . . .
H203 H 0.336861 0.300280 -0.179928 0.078 Uiso 1 1 calc R U . . .
C204 C 0.5290(5) 0.6003(4) -0.0908(5) 0.056(3) Uani 1 1 d . . . . .
C205 C 0.0664(7) 0.7890(4) 0.1563(5) 0.064(4) Uani 1 1 d . . . . .
C206 C 0.0438(8) 0.6657(4) 0.0338(5) 0.072(5) Uani 1 1 d . . . . .
C207 C 0.8527(5) 0.2603(4) 0.0401(4) 0.064(3) Uani 1 1 d . . . . .
H207 H 0.864473 0.262733 0.064658 0.076 Uiso 1 1 calc R U . . .
C208 C 0.6472(5) 0.3416(4) 0.1429(4) 0.060(3) Uani 1 1 d . . . . .
C209 C 0.3042(8) 0.4930(6) -0.1786(5) 0.098(5) Uani 1 1 d . . . . .
C210 C 0.4221(6) 0.4456(3) 0.0638(4) 0.051(3) Uani 1 1 d . . . . .
C211 C 0.8728(5) 0.2575(4) -0.0261(4) 0.063(3) Uani 1 1 d . . . . .
H211 H 0.896882 0.258127 -0.045644 0.075 Uiso 1 1 calc R U . . .
C212 C 0.3375(6) 0.4651(4) -0.1241(5) 0.064(4) Uani 1 1 d . . . . .
C213 C 0.3957(5) 0.4374(3) 0.0002(4) 0.042(2) Uani 1 1 d . . . . .
C214 C 0.7199(5) 0.2608(4) 0.1617(4) 0.052(4) Uani 1 1 d . . . . .
H214 H 0.740126 0.282173 0.168808 0.063 Uiso 1 1 calc R U . . .
C215 C 0.2813(5) 0.5149(4) -0.1157(4) 0.047(3) Uani 1 1 d . . . . .
C216 C -0.0471(6) 0.6407(3) -0.0681(4) 0.057(4) Uani 1 1 d . . . . .
H216 H -0.081464 0.632278 -0.067078 0.069 Uiso 1 1 calc R U . . .
C217 C 0.5419(6) 0.4450(4) 0.1194(5) 0.075(5) Uani 1 1 d . . . . .
H217 H 0.539602 0.472531 0.126854 0.090 Uiso 1 1 calc R U . . .
C218 C 0.5670(7) 0.4476(5) -0.0269(5) 0.057(4) Uani 1 1 d . . . . .
C219 C 0.3009(5) 0.6996(4) -0.0691(4) 0.063(4) Uani 1 1 d . . . . .
H21A H 0.289198 0.706186 -0.094215 0.076 Uiso 1 1 calc R U . . .
H21B H 0.296248 0.722540 -0.053337 0.076 Uiso 1 1 calc R U . . .
C220 C 0.6771(7) 0.3835(5) 0.1915(5) 0.093(6) Uani 1 1 d . . . . .
H22F H 0.685084 0.402417 0.171968 0.112 Uiso 1 1 calc R U . . .
H22G H 0.709157 0.371391 0.199916 0.112 Uiso 1 1 calc R U . . .
C221 C 0.1730(6) 0.8659(4) 0.1057(5) 0.053(4) Uani 1 1 d . . . . .
H221 H 0.194190 0.884125 0.093645 0.063 Uiso 1 1 calc R U . . .
C222 C 0.1731(6) 0.8646(4) 0.1450(5) 0.068(5) Uani 1 1 d . . . . .
H222 H 0.195215 0.880423 0.159020 0.081 Uiso 1 1 calc R U . . .
C223 C 0.3833(7) 0.5579(4) 0.1254(5) 0.072(5) Uani 1 1 d . . . . .
H223 H 0.353349 0.562184 0.139458 0.086 Uiso 1 1 calc R U . . .
C224 C 0.6338(6) 0.4114(4) 0.0001(5) 0.082(5) Uani 1 1 d . . . . .
H22A H 0.662173 0.394811 -0.007278 0.123 Uiso 1 1 calc R U . . .
H22B H 0.611436 0.397369 0.017060 0.123 Uiso 1 1 calc R U . . .
H22C H 0.647082 0.434304 0.012372 0.123 Uiso 1 1 calc R U . . .
C225 C 0.0888(6) 0.6826(4) 0.0607(5) 0.057(4) Uani 1 1 d . . . . .
C226 C 0.5410(8) 0.4595(5) -0.0643(5) 0.074(5) Uani 1 1 d . . . . .
C227 C 0.2209(5) 0.8251(5) -0.0530(4) 0.075(5) Uani 1 1 d . . . . .
H22D H 0.258359 0.825982 -0.056301 0.090 Uiso 1 1 calc R U . . .
H22E H 0.211912 0.841482 -0.031734 0.090 Uiso 1 1 calc R U . . .
C228 C 0.4903(5) 0.2941(4) -0.0586(4) 0.065(4) Uani 1 1 d . . . . .
H22H H 0.507953 0.283101 -0.080242 0.078 Uiso 1 1 calc R U . . .
H22I H 0.486612 0.273639 -0.039871 0.078 Uiso 1 1 calc R U . . .
C229 C 0.5664(7) 0.3008(5) 0.1531(4) 0.079(5) Uani 1 1 d . . . . .
H229 H 0.562554 0.308998 0.177819 0.094 Uiso 1 1 calc R U . . .
C230 C 0.4933(6) 0.4870(5) -0.1256(6) 0.064(5) Uani 1 1 d . . . . .
C231 C 0.4136(5) 0.5458(4) -0.1166(5) 0.054(4) Uani 1 1 d . . . . .
H231 H 0.387250 0.564264 -0.113757 0.065 Uiso 1 1 calc R U . . .
C232 C 0.5848(8) 0.5548(5) -0.0643(5) 0.071(5) Uani 1 1 d . . . . .
C233 C 0.2707(6) 0.6607(4) -0.0113(5) 0.049(4) Uani 1 1 d . . . . .
C234 C 0.2206(6) 0.3990(5) -0.1706(5) 0.083(4) Uani 1 1 d . . . . .
C235 C 0.6863(6) 0.2449(4) 0.1859(4) 0.063(4) Uani 1 1 d . . . . .
C236 C 0.4050(6) 0.4258(3) -0.0390(4) 0.052(4) Uani 1 1 d . . . . .
C237 C 0.6513(6) 0.5762(5) 0.0483(4) 0.075(5) Uani 1 1 d . . . . .
H23A H 0.665606 0.570711 0.072930 0.089 Uiso 1 1 calc R U . . .
H23B H 0.679853 0.576948 0.030459 0.089 Uiso 1 1 calc R U . . .
C238 C 0.2018(7) 0.4271(5) -0.1477(5) 0.083(5) Uani 1 1 d . . . . .
H238 H 0.180124 0.446800 -0.156688 0.099 Uiso 1 1 calc R U . . .
C239 C 0.6507(6) 0.2165(4) 0.1731(4) 0.055(4) Uani 1 1 d . . . . .
C240 C 0.1931(7) 0.4662(4) 0.0221(5) 0.061(5) Uani 1 1 d . . . . .
C241 C 0.7690(7) 0.2598(4) 0.1010(5) 0.055(4) Uani 1 1 d . . . . .
C242 C 0.2698(5) 0.3727(4) -0.1171(4) 0.050(3) Uani 1 1 d . . . . .
C243 C 0.1385(7) 0.8383(5) 0.1625(5) 0.076(5) Uani 1 1 d . . . . .
H243 H 0.136139 0.836989 0.188584 0.091 Uiso 1 1 calc R U . . .
C244 C -0.0193(6) 0.7454(3) -0.1045(5) 0.055(3) Uani 1 1 d . . . . .
C245 C 0.5866(6) 0.5591(4) -0.1330(9) 0.104(8) Uani 1 1 d . . . . .
C246 C 0.2366(8) 0.7491(4) 0.1139(6) 0.079(5) Uani 1 1 d . . . . .
H246 H 0.260818 0.761354 0.129389 0.095 Uiso 1 1 calc R U . . .
C247 C 0.8190(7) 0.3542(4) -0.0766(5) 0.075(5) Uani 1 1 d . . . . .
H247 H 0.837897 0.359274 -0.098328 0.090 Uiso 1 1 calc R U . . .
C248 C 0.0789(5) 0.6563(4) 0.1762(4) 0.103(4) Uani 1 1 d D . . . .
H24A H 0.078040 0.630797 0.164090 0.124 Uiso 1 1 calc R U . . .
H24B H 0.044960 0.668473 0.173884 0.124 Uiso 1 1 calc R U . . .
C249 C 0.4849(5) 0.6350(4) -0.1509(4) 0.067(3) Uani 1 1 d . . . . .
H249 H 0.468599 0.647646 -0.170803 0.080 Uiso 1 1 calc R U . . .
C250 C 0.3845(8) 0.5579(3) 0.0846(5) 0.052(4) Uani 1 1 d . . . . .
C251 C 0.1239(6) 0.4235(6) -0.0046(5) 0.096(6) Uani 1 1 d . . . . .
H25A H 0.102507 0.433153 0.015880 0.115 Uiso 1 1 calc R U . . .
H25B H 0.101312 0.418585 -0.025955 0.115 Uiso 1 1 calc R U . . .
C252 C 0.7243(5) 0.2442(4) 0.1237(4) 0.045(3) Uani 1 1 d . . . . .
C253 C 0.7637(6) 0.2537(5) 0.2501(5) 0.080(5) Uani 1 1 d . . . . .
H253 H 0.783366 0.247561 0.227229 0.096 Uiso 1 1 calc R U . . .
N254 N 0.1495(4) 0.8468(5) 0.0441(4) 0.062(4) Uani 1 1 d . . . . .
C255 C 0.3870(8) 0.5582(3) 0.0096(4) 0.040(4) Uani 1 1 d . . . . .
C256 C 0.4320(7) 0.5319(4) -0.1512(5) 0.059(5) Uani 1 1 d . . . . .
H256 H 0.416878 0.543438 -0.172192 0.071 Uiso 1 1 calc R U . . .
C257 C 0.8419(6) 0.3571(4) -0.0406(6) 0.078(5) Uani 1 1 d . . . . .
H257 H 0.877361 0.361910 -0.037869 0.093 Uiso 1 1 calc R U . . .
C258 C 0.2152(7) 0.3702(4) 0.0984(4) 0.078(5) Uani 1 1 d . . . . .
H25C H 0.197521 0.346667 0.089913 0.094 Uiso 1 1 calc R U . . .
H25D H 0.209184 0.390757 0.080152 0.094 Uiso 1 1 calc R U . . .
C259 C 0.4749(7) 0.5464(4) 0.0853(6) 0.063(5) Uani 1 1 d . . . . .
C260 C 0.5540(6) 0.6494(6) 0.1679(5) 0.111(5) Uani 1 1 d . . . . .
H260 H 0.553070 0.676857 0.175854 0.134 Uiso 1 1 calc R U . . .
C261 C 0.6576(5) 0.2034(4) 0.1351(4) 0.056(4) Uani 1 1 d . . . . .
C262 C 0.2256(7) 0.7732(4) -0.0081(5) 0.060(4) Uani 1 1 d . . . . .
C263 C 0.5109(7) 0.3370(4) -0.0006(5) 0.058(4) Uani 1 1 d . . . . .
C264 C 0.5779(6) 0.4118(4) -0.1719(4) 0.098(5) Uani 1 1 d D . . . .
H26A H 0.570965 0.391302 -0.153744 0.118 Uiso 1 1 calc R U . . .
H26B H 0.614205 0.419373 -0.169737 0.118 Uiso 1 1 calc R U . . .
C265 C 0.8880(6) 0.2643(4) 0.0122(4) 0.066(3) Uani 1 1 d . . . . .
H265 H 0.922051 0.271407 0.017840 0.079 Uiso 1 1 calc R U . . .
C266 C 0.5571(7) 0.1754(4) -0.0176(6) 0.089(6) Uani 1 1 d . . . . .
H26F H 0.565216 0.161470 0.005423 0.106 Uiso 1 1 calc R U . . .
H26G H 0.519606 0.175323 -0.020709 0.106 Uiso 1 1 calc R U . . .
C267 C 0.5921(6) 0.1552(5) 0.1456(5) 0.060(4) Uani 1 1 d . . . . .
H267 H 0.576946 0.131951 0.137601 0.073 Uiso 1 1 calc R U . . .
C268 C 0.5337(6) 0.2758(5) 0.1375(6) 0.073(5) Uani 1 1 d . . . . .
H268 H 0.506213 0.267005 0.152254 0.088 Uiso 1 1 calc R U . . .
C269 C -0.0487(8) 0.7376(5) -0.2367(5) 0.128(7) Uani 1 1 d . . . . .
H26C H -0.017928 0.753502 -0.237098 0.192 Uiso 1 1 calc R U . . .
H26D H -0.074211 0.748469 -0.253384 0.192 Uiso 1 1 calc R U . . .
H26E H -0.040180 0.711479 -0.244616 0.192 Uiso 1 1 calc R U . . .
C270 C 0.5959(6) 0.4363(5) 0.1085(5) 0.107(6) Uani 1 1 d . . . . .
H27C H 0.603591 0.409381 0.113855 0.160 Uiso 1 1 calc R U . . .
H27D H 0.619166 0.452864 0.122418 0.160 Uiso 1 1 calc R U . . .
H27E H 0.600260 0.441087 0.082076 0.160 Uiso 1 1 calc R U . . .
C271 C 0.2005(6) 0.5731(6) 0.0970(5) 0.098(7) Uani 1 1 d . . . . .
H271 H 0.199346 0.548859 0.111614 0.118 Uiso 1 1 calc R U . . .
C272 C 0.3375(6) 0.4643(5) -0.1631(5) 0.075(4) Uani 1 1 d . . . . .
C273 C 0.2439(6) 0.5726(4) 0.0680(4) 0.061(4) Uani 1 1 d . . . . .
H27A H 0.238329 0.551275 0.050393 0.073 Uiso 1 1 calc R U . . .
H27B H 0.244098 0.596962 0.054052 0.073 Uiso 1 1 calc R U . . .
C274 C 0.4003(8) 0.4094(5) -0.1628(5) 0.098(6) Uani 1 1 d . . . . .
H274 H 0.419254 0.390653 -0.175885 0.118 Uiso 1 1 calc R U . . .
C275 C 0.3692(7) 0.4366(5) -0.1821(5) 0.091(5) Uani 1 1 d . . . . .
H275 H 0.369319 0.436434 -0.208201 0.109 Uiso 1 1 calc R U . . .
C276 C 0.1997(6) 0.7271(4) 0.1311(4) 0.060(4) Uani 1 1 d . . . . .
H276 H 0.198439 0.723692 0.157062 0.072 Uiso 1 1 calc R U . . .
C277 C 0.3518(6) 0.4620(3) 0.1094(4) 0.057(4) Uani 1 1 d . . . . .
H277 H 0.374970 0.461435 0.129482 0.068 Uiso 1 1 calc R U . . .
C278 C 0.8176(9) 0.2402(5) -0.1331(6) 0.122(8) Uani 1 1 d . . . . .
H27F H 0.793268 0.260415 -0.140701 0.147 Uiso 1 1 calc R U . . .
H27G H 0.799538 0.215258 -0.133524 0.147 Uiso 1 1 calc R U . . .
C280 C 0.4727(8) 0.5467(4) 0.1228(6) 0.070(5) Uani 1 1 d . . . . .
H280 H 0.503331 0.543516 0.136327 0.084 Uiso 1 1 calc R U . . .
C281 C 0.3280(5) 0.3175(4) -0.1249(4) 0.055(3) Uani 1 1 d . . . . .
H281 H 0.350449 0.298667 -0.115218 0.066 Uiso 1 1 calc R U . . .
C282 C 0.6122(7) 0.1965(5) 0.1965(4) 0.079(5) Uani 1 1 d . . . . .
H282 H 0.609793 0.202682 0.221862 0.094 Uiso 1 1 calc R U . . .
C283 C 0.5396(6) 0.6428(5) 0.1254(4) 0.089(4) Uani 1 1 d . . . . .
H28A H 0.561040 0.659248 0.109469 0.107 Uiso 1 1 calc R U . . .
H28B H 0.545303 0.615668 0.118472 0.107 Uiso 1 1 calc R U . . .
C284 C 0.7939(7) 0.5883(6) -0.1142(6) 0.110(5) Uani 1 1 d . . . . .
C285 C 0.5701(10) 0.5410(4) 0.0683(6) 0.084(6) Uani 1 1 d . . . . .
C286 C 0.0179(7) 0.6408(5) -0.2365(5) 0.092(6) Uani 1 1 d . . . . .
H286 H -0.010593 0.659308 -0.231820 0.110 Uiso 1 1 calc R U . . .
C287 C 0.5371(6) 0.2613(4) 0.1003(6) 0.072(5) Uani 1 1 d . . . . .
H287 H 0.512286 0.243632 0.091613 0.086 Uiso 1 1 calc R U . . .
C288 C 0.7495(6) 0.2175(5) 0.2692(4) 0.093(5) Uani 1 1 d . . . . .
H28C H 0.712283 0.215187 0.270020 0.140 Uiso 1 1 calc R U . . .
H28D H 0.762998 0.217931 0.294363 0.140 Uiso 1 1 calc R U . . .
H28E H 0.763864 0.195623 0.255854 0.140 Uiso 1 1 calc R U . . .
C289 C -0.0007(6) 0.7554(4) 0.0686(6) 0.062(5) Uani 1 1 d . . . . .
C290 C 0.2135(6) 0.5553(5) -0.0350(4) 0.075(5) Uani 1 1 d . . . . .
H29C H 0.179450 0.557431 -0.045803 0.112 Uiso 1 1 calc R U . . .
H29D H 0.228430 0.580977 -0.032424 0.112 Uiso 1 1 calc R U . . .
H29E H 0.211068 0.543255 -0.010661 0.112 Uiso 1 1 calc R U . . .
C291 C -0.0700(6) 0.7364(5) -0.1979(4) 0.088(5) Uani 1 1 d . . . . .
H291 H -0.087673 0.711414 -0.193563 0.106 Uiso 1 1 calc R U . . .
C292 C 0.7858(6) 0.6121(5) -0.0367(5) 0.095(4) Uani 1 1 d . . . . .
H292 H 0.779622 0.619523 -0.011919 0.114 Uiso 1 1 calc R U . . .
C293 C 0.8086(7) 0.6252(6) -0.1010(5) 0.106(5) Uani 1 1 d . . . . .
C294 C 0.0256(7) 0.7701(5) 0.2117(3) 0.095(4) Uani 1 1 d D . . . .
H29A H 0.029838 0.742083 0.208074 0.114 Uiso 1 1 calc R U . . .
H29B H -0.006401 0.777678 0.199250 0.114 Uiso 1 1 calc R U . . .
C296 C 0.4305(11) 0.5511(4) 0.1406(5) 0.082(6) Uani 1 1 d . . . . .
H296 H 0.432156 0.549410 0.166698 0.099 Uiso 1 1 calc R U . . .
C297 C 0.5521(7) 0.2367(5) 0.0201(5) 0.052(4) Uani 1 1 d . . . . .
C299 C 0.7385(7) 0.3418(6) -0.1798(4) 0.113(6) Uani 1 1 d D . . . .
H29F H 0.713305 0.362895 -0.181237 0.136 Uiso 1 1 calc R U . . .
H29G H 0.720175 0.317027 -0.181498 0.136 Uiso 1 1 calc R U . . .
C300 C 0.5792(7) 0.1685(6) 0.1814(6) 0.110(6) Uani 1 1 d . . . . .
H300 H 0.550350 0.159163 0.194364 0.132 Uiso 1 1 calc R U . . .
C301 C 0.0395(6) 0.6475(6) -0.2734(4) 0.120(8) Uani 1 1 d . . . . .
H30A H 0.074340 0.637315 -0.274329 0.180 Uiso 1 1 calc R U . . .
H30B H 0.040103 0.675053 -0.278575 0.180 Uiso 1 1 calc R U . . .
H30C H 0.018523 0.634410 -0.291880 0.180 Uiso 1 1 calc R U . . .
C302 C 0.8031(6) 0.6363(6) -0.0610(5) 0.092(4) Uani 1 1 d . . . . .
H302 H 0.812337 0.661446 -0.053427 0.111 Uiso 1 1 calc R U . . .
C304 C 0.2470(7) 0.5414(7) -0.0936(6) 0.089(6) Uani 1 1 d . . . . .
C305 C 0.6399(7) 0.3733(5) 0.2558(5) 0.099(6) Uani 1 1 d . . . . .
H30L H 0.613440 0.355143 0.248062 0.149 Uiso 1 1 calc R U . . .
H30M H 0.629488 0.385791 0.278756 0.149 Uiso 1 1 calc R U . . .
H30N H 0.672006 0.359602 0.259613 0.149 Uiso 1 1 calc R U . . .
C306 C 0.6701(8) 0.5642(6) -0.2294(5) 0.136(8) Uani 1 1 d . . . . .
H30D H 0.639361 0.577843 -0.237398 0.204 Uiso 1 1 calc R U . . .
H30E H 0.693324 0.561238 -0.250361 0.204 Uiso 1 1 calc R U . . .
H30F H 0.687077 0.578976 -0.209968 0.204 Uiso 1 1 calc R U . . .
C307 C 0.8648(8) 0.2390(6) -0.1614(5) 0.116(7) Uani 1 1 d . . . . .
H307 H 0.888451 0.217998 -0.153649 0.139 Uiso 1 1 calc R U . . .
C308 C 0.6473(8) 0.5254(5) -0.1719(5) 0.117(8) Uani 1 1 d . . . . .
H30G H 0.677798 0.535541 -0.159155 0.140 Uiso 1 1 calc R U . . .
H30H H 0.638755 0.499781 -0.161840 0.140 Uiso 1 1 calc R U . . .
C309 C -0.0031(7) 0.5962(5) -0.2324(4) 0.101(6) Uani 1 1 d . . . . .
H30I H -0.020102 0.588480 -0.255257 0.152 Uiso 1 1 calc R U . . .
H30J H -0.027318 0.594699 -0.211910 0.152 Uiso 1 1 calc R U . . .
H30K H 0.025724 0.579021 -0.227627 0.152 Uiso 1 1 calc R U . . .
C310 C 0.8487(10) 0.2319(7) -0.2018(6) 0.197(13) Uani 1 1 d . . . . .
H31A H 0.849017 0.204327 -0.206910 0.295 Uiso 1 1 calc R U . . .
H31B H 0.872558 0.244961 -0.218375 0.295 Uiso 1 1 calc R U . . .
H31C H 0.814240 0.242026 -0.205768 0.295 Uiso 1 1 calc R U . . .
C312 C 0.7793(8) 0.3455(8) -0.2121(5) 0.144(8) Uani 1 1 d D . . . .
H312 H 0.808149 0.326918 -0.209110 0.172 Uiso 1 1 calc R U . . .
C316 C 0.7509(6) 0.3400(8) -0.2495(5) 0.161(9) Uani 1 1 d D . . . .
H31D H 0.739652 0.313338 -0.251801 0.242 Uiso 1 1 calc R U . . .
H31E H 0.773923 0.346351 -0.269823 0.242 Uiso 1 1 calc R U . . .
H31F H 0.721137 0.357054 -0.250276 0.242 Uiso 1 1 calc R U . . .
C318 C 0.7791(7) 0.5616(6) -0.0865(5) 0.110(5) Uani 1 1 d . . . . .
H318 H 0.770864 0.535962 -0.092827 0.132 Uiso 1 1 calc R U . . .
C319 C 0.6552(7) 0.5240(6) -0.2143(7) 0.119(7) Uani 1 1 d . . . . .
H319 H 0.624017 0.513983 -0.226971 0.143 Uiso 1 1 calc R U . . .
C320 C 0.1985(8) 0.3493(5) 0.1622(5) 0.130(8) Uani 1 1 d . . . . .
H32D H 0.176660 0.328482 0.153169 0.195 Uiso 1 1 calc R U . . .
H32E H 0.187650 0.356636 0.187059 0.195 Uiso 1 1 calc R U . . .
H32F H 0.233954 0.340562 0.162876 0.195 Uiso 1 1 calc R U . . .
C321 C 0.5251(5) 0.4183(4) 0.1543(4) 0.071(4) Uani 1 1 d . . . . .
H32G H 0.488680 0.412329 0.152613 0.107 Uiso 1 1 calc R U . . .
H32H H 0.531817 0.432103 0.177321 0.107 Uiso 1 1 calc R U . . .
H32I H 0.544786 0.394374 0.154025 0.107 Uiso 1 1 calc R U . . .
C322 C 0.7768(7) 0.5739(6) -0.0490(5) 0.112(5) Uani 1 1 d . . . . .
H322 H 0.768538 0.555228 -0.030975 0.135 Uiso 1 1 calc R U . . .
C323 C 0.1365(9) 0.3972(7) 0.1330(6) 0.162(9) Uani 1 1 d . . . . .
H32J H 0.135368 0.418397 0.115275 0.243 Uiso 1 1 calc R U . . .
H32K H 0.123730 0.405998 0.156862 0.243 Uiso 1 1 calc R U . . .
H32L H 0.115236 0.376033 0.124045 0.243 Uiso 1 1 calc R U . . .
C324 C 0.1747(8) 0.4240(6) -0.2246(5) 0.130(5) Uani 1 1 d D . . . .
H32M H 0.184209 0.450221 -0.216820 0.156 Uiso 1 1 calc R U . . .
H32N H 0.140040 0.418363 -0.215112 0.156 Uiso 1 1 calc R U . . .
C325 C 0.1941(7) 0.3827(6) 0.1374(5) 0.098(6) Uani 1 1 d . . . . .
H325 H 0.215461 0.404141 0.147188 0.118 Uiso 1 1 calc R U . . .
C326 C 0.0733(6) 0.7708(7) 0.2717(5) 0.142(6) Uani 1 1 d D . . . .
H32A H 0.087228 0.746542 0.262500 0.213 Uiso 1 1 calc R U . . .
H32B H 0.070035 0.769564 0.298544 0.213 Uiso 1 1 calc R U . . .
H32C H 0.096151 0.791885 0.264975 0.213 Uiso 1 1 calc R U . . .
C328 C 0.7985(7) 0.2798(5) 0.2773(5) 0.121(7) Uani 1 1 d . . . . .
H32O H 0.805489 0.304543 0.265552 0.182 Uiso 1 1 calc R U . . .
H32P H 0.830681 0.266521 0.282248 0.182 Uiso 1 1 calc R U . . .
H32Q H 0.780249 0.284005 0.300491 0.182 Uiso 1 1 calc R U . . .
C330 C 0.6471(8) 0.4038(6) 0.2257(5) 0.100(6) Uani 1 1 d . . . . .
H330 H 0.613580 0.414546 0.217582 0.120 Uiso 1 1 calc R U . . .
C331 C 0.1466(7) 0.5800(6) 0.0725(6) 0.153(9) Uani 1 1 d . . . . .
H33A H 0.149344 0.603867 0.058427 0.229 Uiso 1 1 calc R U . . .
H33B H 0.117504 0.581532 0.089300 0.229 Uiso 1 1 calc R U . . .
H33C H 0.141751 0.558416 0.055497 0.229 Uiso 1 1 calc R U . . .
C332 C 0.5664(9) 0.3971(6) -0.2120(4) 0.184(7) Uani 1 1 d D . . . .
H332 H 0.530887 0.387428 -0.215716 0.221 Uiso 1 1 calc R U . . .
C333 C 0.1444(5) 0.6267(4) 0.2189(4) 0.090(4) Uani 1 1 d D . . . .
H33D H 0.139440 0.604460 0.202845 0.135 Uiso 1 1 calc R U . . .
H33E H 0.150134 0.618021 0.244230 0.135 Uiso 1 1 calc R U . . .
H33F H 0.174007 0.641442 0.210480 0.135 Uiso 1 1 calc R U . . .
C334 C 0.2854(10) 0.5303(6) -0.2384(5) 0.209(9) Uani 1 1 d D . . . .
H33M H 0.285443 0.553433 -0.222614 0.251 Uiso 1 1 calc R U . . .
H33N H 0.249516 0.524239 -0.244654 0.251 Uiso 1 1 calc R U . . .
C335 C 0.6148(7) 0.6289(7) 0.1686(5) 0.156(8) Uani 1 1 d . . . . .
H33G H 0.612165 0.601281 0.163852 0.234 Uiso 1 1 calc R U . . .
H33H H 0.630428 0.633054 0.192795 0.234 Uiso 1 1 calc R U . . .
H33I H 0.636002 0.640828 0.149552 0.234 Uiso 1 1 calc R U . . .
C336 C 0.2144(10) 0.6056(6) 0.1193(6) 0.164(9) Uani 1 1 d . . . . .
H33J H 0.242128 0.598352 0.135943 0.246 Uiso 1 1 calc R U . . .
H33K H 0.184794 0.613854 0.133721 0.246 Uiso 1 1 calc R U . . .
H33L H 0.225610 0.626664 0.103370 0.246 Uiso 1 1 calc R U . . .
C339 C 0.4703(9) 0.3040(6) -0.1653(5) 0.147(9) Uani 1 1 d . . . . .
H33O H 0.454238 0.314154 -0.187592 0.220 Uiso 1 1 calc R U . . .
H33P H 0.448361 0.284338 -0.154354 0.220 Uiso 1 1 calc R U . . .
H33Q H 0.503405 0.292731 -0.171549 0.220 Uiso 1 1 calc R U . . .
C347 C 0.0956(5) 0.6529(5) 0.2176(4) 0.121(5) Uani 1 1 d D . . . .
H347 H 0.104594 0.678979 0.227016 0.145 Uiso 1 1 calc R U . . .
C352 C 0.7973(11) 0.3863(8) -0.2126(6) 0.209(13) Uani 1 1 d D . . . .
H35J H 0.779152 0.400381 -0.231950 0.313 Uiso 1 1 calc R U . . .
H35K H 0.834005 0.386911 -0.217655 0.313 Uiso 1 1 calc R U . . .
H35L H 0.790528 0.398199 -0.188708 0.313 Uiso 1 1 calc R U . . .
C356 C 0.5222(7) 0.6233(6) 0.1910(5) 0.137(6) Uani 1 1 d . . . . .
H35A H 0.509117 0.602289 0.175692 0.206 Uiso 1 1 calc R U . . .
H35B H 0.493598 0.637664 0.201446 0.206 Uiso 1 1 calc R U . . .
H35C H 0.543057 0.612673 0.210925 0.206 Uiso 1 1 calc R U . . .
C357 C 0.7034(8) 0.4954(7) -0.2208(7) 0.186(12) Uani 1 1 d . . . . .
H35D H 0.711108 0.493968 -0.247186 0.279 Uiso 1 1 calc R U . . .
H35E H 0.695086 0.469797 -0.211555 0.279 Uiso 1 1 calc R U . . .
H35F H 0.733225 0.505391 -0.207609 0.279 Uiso 1 1 calc R U . . .
C359 C 0.0469(6) 0.6381(7) 0.2385(6) 0.165(8) Uani 1 1 d D . . . .
H35G H 0.016319 0.648629 0.226709 0.248 Uiso 1 1 calc R U . . .
H35H H 0.048237 0.646550 0.264208 0.248 Uiso 1 1 calc R U . . .
H35I H 0.045813 0.610056 0.237529 0.248 Uiso 1 1 calc R U . . .
C360 C 0.0193(6) 0.7778(4) 0.2541(3) 0.106(4) Uani 1 1 d D . . . .
H360 H -0.008972 0.763164 0.266024 0.127 Uiso 1 1 calc R U . . .
C371 C 0.2860(12) 0.5067(10) -0.2962(7) 0.295(15) Uani 1 1 d D . . . .
H37A H 0.271044 0.517597 -0.318573 0.443 Uiso 1 1 calc R U . . .
H37B H 0.258862 0.496476 -0.280449 0.443 Uiso 1 1 calc R U . . .
H37C H 0.309559 0.486014 -0.302802 0.443 Uiso 1 1 calc R U . . .
C1 C -0.0236(6) 0.7414(5) -0.1691(5) 0.085(5) Uani 1 1 d . . . . .
H1A H 0.000633 0.719765 -0.171127 0.102 Uiso 1 1 calc R U . . .
H1B H -0.005064 0.765709 -0.173676 0.102 Uiso 1 1 calc R U . . .
C2 C 0.6859(9) 0.4384(6) 0.2400(4) 0.137(8) Uani 1 1 d . . . . .
H2A H 0.721370 0.429934 0.237564 0.206 Uiso 1 1 calc R U . . .
H2B H 0.678746 0.444310 0.265906 0.206 Uiso 1 1 calc R U . . .
H2C H 0.680566 0.461473 0.225056 0.206 Uiso 1 1 calc R U . . .
C3 C 0.8962(9) 0.2829(5) -0.1560(5) 0.138(8) Uani 1 1 d . . . . .
H3A H 0.872796 0.301622 -0.145044 0.208 Uiso 1 1 calc R U . . .
H3B H 0.907668 0.292158 -0.180039 0.208 Uiso 1 1 calc R U . . .
H3C H 0.925709 0.279458 -0.139749 0.208 Uiso 1 1 calc R U . . .
C6 C 0.0154(8) 0.8226(4) 0.2587(5) 0.136(6) Uani 1 1 d D . . . .
H6A H 0.047102 0.834563 0.250289 0.204 Uiso 1 1 calc R U . . .
H6B H 0.009757 0.828855 0.284698 0.204 Uiso 1 1 calc R U . . .
H6C H -0.013193 0.832242 0.244000 0.204 Uiso 1 1 calc R U . . .
C9 C 0.5804(11) 0.4334(7) -0.2356(6) 0.216(10) Uani 1 1 d D . . . .
H9A H 0.593110 0.453733 -0.219372 0.325 Uiso 1 1 calc R U . . .
H9B H 0.550031 0.442474 -0.248638 0.325 Uiso 1 1 calc R U . . .
H9C H 0.606866 0.426590 -0.253494 0.325 Uiso 1 1 calc R U . . .
C10 C 0.6093(10) 0.3664(7) -0.2185(6) 0.199(9) Uani 1 1 d D . . . .
H10A H 0.641635 0.379390 -0.223562 0.299 Uiso 1 1 calc R U . . .
H10B H 0.600048 0.350212 -0.239530 0.299 Uiso 1 1 calc R U . . .
H10C H 0.612852 0.350401 -0.196446 0.299 Uiso 1 1 calc R U . . .
C40 C 0.3158(9) 0.5389(7) -0.2748(6) 0.229(11) Uani 1 1 d D . . . .
H40 H 0.302267 0.563836 -0.284241 0.274 Uiso 1 1 calc R U . . .
C4 C 0.1753(7) 0.4210(6) -0.2672(5) 0.120(5) Uani 1 1 d D . . . .
H4 H 0.155305 0.443110 -0.277152 0.144 Uiso 1 1 calc R U . . .
C8 C 0.1407(9) 0.3847(6) -0.2694(6) 0.153(7) Uani 1 1 d D . . . .
H8A H 0.144035 0.369863 -0.246569 0.230 Uiso 1 1 calc R U . . .
H8B H 0.151171 0.368826 -0.290321 0.230 Uiso 1 1 calc R U . . .
H8C H 0.105108 0.392569 -0.272569 0.230 Uiso 1 1 calc R U . . .
C7 C 0.2279(8) 0.4193(7) -0.2890(6) 0.164(7) Uani 1 1 d D . . . .
H7A H 0.254817 0.430977 -0.273996 0.246 Uiso 1 1 calc R U . . .
H7B H 0.224624 0.433483 -0.312210 0.246 Uiso 1 1 calc R U . . .
H7C H 0.236653 0.392555 -0.294234 0.246 Uiso 1 1 calc R U . . .
C11 C 0.3749(10) 0.5447(12) -0.2702(9) 0.327(16) Uani 1 1 d D . . . .
H11C H 0.389485 0.553423 -0.293572 0.491 Uiso 1 1 calc R U . . .
H11D H 0.390682 0.520294 -0.263077 0.491 Uiso 1 1 calc R U . . .
H11E H 0.381349 0.563907 -0.251075 0.491 Uiso 1 1 calc R U . . .


_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
Cl00 C293 1.71(2) . ?
Cl C284 1.67(2) . ?
N003 H003 0.8600 . ?
N003 C059 1.356(15) . ?
N003 C240 1.420(18) . ?
O004 C263 1.210(16) . ?
O005 C143 1.191(13) . ?
N006 C023 1.290(14) . ?
N006 C068 1.402(15) . ?
N007 C137 1.435(17) . ?
N007 C225 1.306(16) . ?
O008 C145 1.205(16) . ?
O009 H009 0.8200 . ?
O009 C228 1.462(14) . ?
O010 C236 1.262(15) . ?
N011 C146 1.441(15) . ?
N011 C150 1.283(14) . ?
N012 H012 0.8600 . ?
N012 C017 1.362(15) . ?
N012 C206 1.420(18) . ?
N013 C052 1.346(15) . ?
N013 C106 1.319(15) . ?
O014 N254 1.269(14) . ?
O015 C065 1.240(13) . ?
N016 H016 0.8600 . ?
N016 C181 1.345(17) . ?
N016 C262 1.333(17) . ?
C017 C109 1.325(16) . ?
C017 C146 1.392(16) . ?
N018 C152 1.376(19) . ?
N018 C242 1.281(15) . ?
O019 C112 1.454(15) . ?
O019 C210 1.376(15) . ?
O020 C129 1.294(14) . ?
O020 C258 1.406(16) . ?
C021 C046 1.457(17) . ?
C021 C071 1.435(16) . ?
C021 C202 1.378(16) . ?
N022 C071 1.355(15) . ?
N022 C182 1.341(15) . ?
C023 C100 1.438(17) . ?
C023 C143 1.547(18) . ?
O024 C079 1.189(16) . ?
C026 N027 1.385(14) . ?
C026 C044 1.439(16) . ?
C026 C095 1.434(16) . ?
N027 C086 1.341(14) . ?
N028 C083 1.376(15) . ?
N028 C105 1.311(17) . ?
N029 H029 0.8600 . ?
N029 C123 1.452(16) . ?
N029 C241 1.379(16) . ?
O030 C218 1.171(17) . ?
O031 C046 1.371(15) . ?
O031 C283 1.418(16) . ?
N032 H032 0.8600 . ?
N032 C135 1.252(15) . ?
N032 C148 1.427(14) . ?
O033 C290 1.401(16) . ?
O033 C304 1.291(19) . ?
N034 H034 0.8600 . ?
N034 C151 1.298(16) . ?
N034 C236 1.375(16) . ?
N035 H035 0.8600 . ?
N035 C095 1.416(15) . ?
N035 C263 1.382(16) . ?
N036 H036 0.8600 . ?
N036 C097 1.513(17) . ?
N036 C289 1.376(18) . ?
N037 C197 1.42(2) . ?
N037 C255 1.257(16) . ?
O038 C169 1.314(16) . ?
C039 H039 0.9800 . ?
C039 N122 1.449(14) . ?
C039 C219 1.525(17) . ?
C039 C233 1.527(17) . ?
N040 H040 0.8600 . ?
N040 C170 1.467(19) . ?
N040 C200 1.349(17) . ?
O041 N254 1.255(13) . ?
O042 C135 1.285(15) . ?
C043 C071 1.447(16) . ?
C043 N 1.474(14) . ?
C043 C132 1.314(15) . ?
C044 C096 1.364(17) . ?
C044 C129 1.457(18) . ?
N045 C168 1.376(18) . ?
N045 C173 1.403(16) . ?
C046 C102 1.362(17) . ?
N047 H047 0.8600 . ?
N047 C157 1.352(15) . ?
N047 C161 1.454(16) . ?
O048 C200 1.143(16) . ?
N049 C124 1.353(19) . ?
N049 C226 1.39(2) . ?
N050 H050 0.8600 . ?
N050 C065 1.320(14) . ?
N050 C158 1.347(14) . ?
C051 H051 0.9300 . ?
C051 C086 1.386(16) . ?
C051 C129 1.372(17) . ?
C052 C139 1.358(16) . ?
C052 C173 1.52(2) . ?
N053 H053 0.8600 . ?
N053 C143 1.285(15) . ?
N053 C163 1.433(16) . ?
O054 H054 0.8200 . ?
O054 C227 1.544(15) . ?
N056 H056 0.8600 . ?
N056 C099 1.467(17) . ?
N056 C145 1.331(17) . ?
O057 C205 1.342(16) . ?
O057 C294 1.387(16) . ?
O058 H058 0.8200 . ?
O058 C237 1.407(17) . ?
C059 C092 1.442(17) . ?
C059 C142 1.412(17) . ?
N060 C212 1.442(17) . ?
N060 C215 1.300(15) . ?
O061 C240 1.177(15) . ?
O062 C208 1.329(15) . ?
O062 C220 1.451(17) . ?
O063 C218 1.283(18) . ?
O063 C224 1.486(16) . ?
O064 N171 1.213(13) . ?
C065 C086 1.520(17) . ?
N066 C252 1.314(15) . ?
N066 C261 1.337(15) . ?
O067 C233 1.191(15) . ?
C068 C097 1.382(17) . ?
C068 C107 1.541(17) . ?
O069 C167 1.389(16) . ?
O069 C174 1.491(15) . ?
O070 C285 1.288(18) . ?
C072 C177 1.395(18) . ?
C072 C204 1.455(18) . ?
C072 C245 1.47(2) . ?
O073 C157 1.235(15) . ?
N H 0.8600 . ?
N C233 1.355(15) . ?
C075 H075 0.9300 . ?
C075 C195 1.376(18) . ?
C075 C225 1.371(18) . ?
N076 C204 1.377(18) . ?
N076 C232 1.301(19) . ?
C077 H077 0.9300 . ?
C077 C096 1.291(17) . ?
C077 C113 1.440(17) . ?
N078 C134 1.290(17) . ?
N078 C164 1.366(18) . ?
C079 N122 1.379(16) . ?
C079 C150 1.549(19) . ?
O080 C262 1.291(16) . ?
N081 H081 0.8600 . ?
N081 C259 1.439(18) . ?
N081 C285 1.35(2) . ?
N082 H082 0.8600 . ?
N082 C178 1.364(16) . ?
N082 C297 1.375(18) . ?
C083 C123 1.420(18) . ?
C083 C149 1.467(18) . ?
O084 C121 1.313(19) . ?
O084 C278 1.39(2) . ?
O085 C192 1.330(15) . ?
O085 C264 1.539(3) . ?
C087 C146 1.474(17) . ?
C087 C167 1.386(18) . ?
C087 C175 1.327(16) . ?
O088 C244 1.257(15) . ?
O088 C1 1.439(17) . ?
O089 C115 1.418(17) . ?
O089 C273 1.406(15) . ?
N090 C187 1.339(15) . ?
N090 C189 1.209(14) . ?
O091 C168 1.182(16) . ?
C092 N110 1.367(15) . ?
C092 C141 1.440(17) . ?
O093 C289 1.249(16) . ?
O094 C206 1.223(18) . ?
C095 C113 1.373(17) . ?
C096 H096 0.9300 . ?
C097 C120 1.323(17) . ?
O098 C241 1.178(15) . ?
C099 C183 1.241(17) . ?
C099 C204 1.342(18) . ?
C100 H100 0.9300 . ?
C100 C244 1.497(18) . ?
O101 H101 0.8200 . ?
O101 C219 1.408(13) . ?
C102 H102 0.9300 . ?
C102 C182 1.392(17) . ?
O103 C198 1.244(15) . ?
C104 H104 0.9300 . ?
C104 C150 1.413(16) . ?
C104 C167 1.393(17) . ?
C105 C153 1.39(2) . ?
C105 C169 1.49(2) . ?
C106 C118 1.390(16) . ?
C106 C135 1.427(18) . ?
C107 C127 1.333(17) . ?
C107 C244 1.380(17) . ?
O108 C159 1.400(15) . ?
O108 C299 1.453(16) . ?
C109 H109 0.9300 . ?
C109 C216 1.379(17) . ?
N110 H110 0.8600 . ?
N110 C213 1.358(15) . ?
O111 N171 1.231(14) . ?
C112 H11A 0.9700 . ?
C112 H11B 0.9700 . ?
C112 C217 1.469(19) . ?
C113 H113 0.9300 . ?
O114 H114 0.8200 . ?
O114 C266 1.379(17) . ?
C115 C144 1.394(19) . ?
C115 C250 1.41(2) . ?
N116 H116 0.8600 . ?
N116 C117 1.446(17) . ?
N116 C198 1.343(16) . ?
C117 H117 0.9800 . ?
C117 C237 1.584(19) . ?
C117 C285 1.56(2) . ?
C118 H118 0.9300 . ?
C118 C159 1.349(17) . ?
O119 H119 0.8200 . ?
O119 C251 1.414(19) . ?
C120 H120 0.9300 . ?
C120 C185 1.396(17) . ?
C121 C149 1.34(2) . ?
C121 C153 1.43(2) . ?
N122 H122 0.8600 . ?
C123 C207 1.308(17) . ?
C124 C170 1.41(2) . ?
C124 C230 1.38(2) . ?
N125 C165 1.424(16) . ?
N125 C169 1.33(2) . ?
O126 C195 1.309(18) . ?
O126 C248 1.539(3) . ?
C127 H127 0.9300 . ?
C127 C185 1.388(17) . ?
O128 C304 1.24(2) . ?
C130 H130 0.9300 . ?
C130 C189 1.493(17) . ?
C130 C208 1.401(17) . ?
O131 C245 1.35(3) . ?
O131 C308 1.54(2) . ?
C132 H132 0.9300 . ?
C132 C180 1.435(17) . ?
C133 C164 1.377(18) . ?
C133 C205 1.446(19) . ?
C133 C243 1.49(2) . ?
C134 C140 1.379(18) . ?
C134 C289 1.56(2) . ?
O136 C191 1.405(17) . ?
O136 C235 1.370(16) . ?
C137 C160 1.373(19) . ?
C137 C181 1.41(2) . ?
C138 C164 1.412(19) . ?
C138 C221 1.321(17) . ?
C138 N254 1.473(17) . ?
C139 C159 1.403(17) . ?
C139 C247 1.467(19) . ?
C140 H140 0.9300 . ?
C140 C205 1.350(18) . ?
C141 C210 1.425(17) . ?
C141 C277 1.343(16) . ?
C142 H142 0.9300 . ?
C142 C154 1.376(16) . ?
C144 H144 0.9300 . ?
C144 C255 1.363(18) . ?
C145 C182 1.504(18) . ?
O147 C234 1.396(19) . ?
O147 C324 1.494(16) . ?
C148 H148 0.9800 . ?
C148 C228 1.577(17) . ?
C148 C263 1.530(18) . ?
C149 C211 1.414(19) . ?
C151 C186 1.432(19) . ?
C151 C212 1.52(2) . ?
C152 C157 1.519(19) . ?
C152 C238 1.42(2) . ?
C153 H153 0.9300 . ?
C154 H154 0.9300 . ?
C154 C277 1.345(17) . ?
C155 H155 0.9300 . ?
C155 C230 1.50(2) . ?
C155 C256 1.290(18) . ?
O156 C297 1.185(15) . ?
C158 C242 1.512(18) . ?
C158 C281 1.323(16) . ?
C160 C195 1.49(2) . ?
C160 C276 1.43(2) . ?
C161 H161 0.9800 . ?
C161 C240 1.561(19) . ?
C161 C251 1.576(19) . ?
C162 H162 0.9300 . ?
C162 C232 1.48(2) . ?
C162 C245 1.42(2) . ?
C163 H163 0.9800 . ?
C163 C227 1.526(18) . ?
C163 C262 1.482(19) . ?
C165 H165 0.9800 . ?
C165 C266 1.524(18) . ?
C165 C297 1.526(19) . ?
O166 H166 0.8200 . ?
O166 C339 1.480(19) . ?
C168 C189 1.553(19) . ?
C170 C231 1.372(18) . ?
N171 C193 1.435(17) . ?
C172 H172 0.9300 . ?
C172 C173 1.31(2) . ?
C172 C257 1.43(2) . ?
C174 H17A 0.9700 . ?
C174 H17B 0.9700 . ?
C174 C286 1.578(19) . ?
C175 H175 0.9300 . ?
C175 C216 1.422(17) . ?
C176 H176 0.9300 . ?
C176 C192 1.364(19) . ?
C176 C226 1.38(2) . ?
C177 H177 0.9300 . ?
C177 C249 1.352(17) . ?
C178 C187 1.472(18) . ?
C178 C287 1.336(18) . ?
C179 H17C 0.9600 . ?
C179 H17D 0.9600 . ?
C179 H17E 0.9600 . ?
C179 C291 1.447(19) . ?
C180 H180 0.9300 . ?
C180 C202 1.345(16) . ?
C181 C199 1.412(19) . ?
C183 H183 0.9300 . ?
C183 C249 1.411(18) . ?
C184 H184 0.9300 . ?
C184 C210 1.340(17) . ?
C184 C213 1.395(16) . ?
C185 H185 0.9300 . ?
C186 H186 0.9300 . ?
C186 C274 1.42(2) . ?
C187 C190 1.418(17) . ?
C188 C196 1.319(16) . ?
C188 C234 1.49(2) . ?
C188 C242 1.452(17) . ?
C190 C208 1.420(17) . ?
C190 C229 1.462(18) . ?
C191 H19A 0.9700 . ?
C191 H19B 0.9700 . ?
C191 C253 1.53(2) . ?
C192 C230 1.372(19) . ?
C193 C261 1.445(17) . ?
C193 C267 1.278(16) . ?
C194 H194 0.9300 . ?
C194 C209 1.38(2) . ?
C194 C215 1.424(18) . ?
C196 H196 0.9300 . ?
C196 C203 1.409(17) . ?
C197 C250 1.34(2) . ?
C197 C259 1.42(2) . ?
C198 C232 1.48(2) . ?
C199 H199 0.9300 . ?
C199 C246 1.40(2) . ?
C200 C255 1.64(2) . ?
O201 C209 1.354(19) . ?
O201 C334 1.540(3) . ?
C202 H202 0.9300 . ?
C203 H203 0.9300 . ?
C203 C281 1.420(16) . ?
C206 C225 1.61(2) . ?
C207 H207 0.9300 . ?
C207 C265 1.351(17) . ?
C209 C272 1.41(2) . ?
C211 H211 0.9300 . ?
C211 C265 1.438(17) . ?
C212 C272 1.387(19) . ?
C213 C236 1.468(18) . ?
C214 H214 0.9300 . ?
C214 C235 1.334(18) . ?
C214 C252 1.471(18) . ?
C215 C304 1.49(2) . ?
C216 H216 0.9300 . ?
C217 H217 0.9800 . ?
C217 C270 1.472(19) . ?
C217 C321 1.601(18) . ?
C218 C226 1.55(2) . ?
C219 H21A 0.9700 . ?
C219 H21B 0.9700 . ?
C220 H22F 0.9700 . ?
C220 H22G 0.9700 . ?
C220 C330 1.60(2) . ?
C221 H221 0.9300 . ?
C221 C222 1.398(18) . ?
C222 H222 0.9300 . ?
C222 C243 1.410(19) . ?
C223 H223 0.9300 . ?
C223 C250 1.454(19) . ?
C223 C296 1.35(2) . ?
C224 H22A 0.9600 . ?
C224 H22B 0.9600 . ?
C224 H22C 0.9600 . ?
C227 H22D 0.9700 . ?
C227 H22E 0.9700 . ?
C228 H22H 0.9700 . ?
C228 H22I 0.9700 . ?
C229 H229 0.9300 . ?
C229 C268 1.318(19) . ?
C231 H231 0.9300 . ?
C231 C256 1.402(18) . ?
C234 C238 1.35(2) . ?
C235 C239 1.409(19) . ?
C237 H23A 0.9700 . ?
C237 H23B 0.9700 . ?
C238 H238 0.9300 . ?
C239 C261 1.434(18) . ?
C239 C282 1.46(2) . ?
C241 C252 1.501(19) . ?
C243 H243 0.9300 . ?
C246 H246 0.9300 . ?
C246 C276 1.36(2) . ?
C247 H247 0.9300 . ?
C247 C257 1.414(19) . ?
C248 H24A 0.9700 . ?
C248 H24B 0.9700 . ?
C248 C347 1.540(3) . ?
C249 H249 0.9300 . ?
C251 H25A 0.9700 . ?
C251 H25B 0.9700 . ?
C253 H253 0.9800 . ?
C253 C288 1.458(19) . ?
C253 C328 1.59(2) . ?
C256 H256 0.9300 . ?
C257 H257 0.9300 . ?
C258 H25C 0.9700 . ?
C258 H25D 0.9700 . ?
C258 C325 1.55(2) . ?
C259 C280 1.33(2) . ?
C260 H260 0.9800 . ?
C260 C283 1.57(2) . ?
C260 C335 1.71(2) . ?
C260 C356 1.46(2) . ?
C264 H26A 0.9700 . ?
C264 H26B 0.9700 . ?
C264 C332 1.541(3) . ?
C265 H265 0.9300 . ?
C266 H26F 0.9700 . ?
C266 H26G 0.9700 . ?
C267 H267 0.9300 . ?
C267 C300 1.39(2) . ?
C268 H268 0.9300 . ?
C268 C287 1.42(2) . ?
C269 H26C 0.9600 . ?
C269 H26D 0.9600 . ?
C269 H26E 0.9600 . ?
C269 C291 1.48(2) . ?
C270 H27C 0.9600 . ?
C270 H27D 0.9600 . ?
C270 H27E 0.9600 . ?
C271 H271 0.9800 . ?
C271 C273 1.517(19) . ?
C271 C331 1.65(2) . ?
C271 C336 1.41(2) . ?
C272 C275 1.42(2) . ?
C273 H27A 0.9700 . ?
C273 H27B 0.9700 . ?
C274 H274 0.9300 . ?
C274 C275 1.40(2) . ?
C275 H275 0.9300 . ?
C276 H276 0.9300 . ?
C277 H277 0.9300 . ?
C278 H27F 0.9700 . ?
C278 H27G 0.9700 . ?
C278 C307 1.58(2) . ?
C280 H280 0.9300 . ?
C280 C296 1.27(2) . ?
C281 H281 0.9300 . ?
C282 H282 0.9300 . ?
C282 C300 1.39(2) . ?
C283 H28A 0.9700 . ?
C283 H28B 0.9700 . ?
C284 C293 1.40(2) . ?
C284 C318 1.39(2) . ?
C286 H286 0.9800 . ?
C286 C301 1.445(19) . ?
C286 C309 1.62(2) . ?
C287 H287 0.9300 . ?
C288 H28C 0.9600 . ?
C288 H28D 0.9600 . ?
C288 H28E 0.9600 . ?
C290 H29C 0.9600 . ?
C290 H29D 0.9600 . ?
C290 H29E 0.9600 . ?
C291 H291 0.9800 . ?
C291 C1 1.580(19) . ?
C292 H292 0.9300 . ?
C292 C302 1.28(2) . ?
C292 C322 1.39(2) . ?
C293 C302 1.48(2) . ?
C294 H29A 0.9700 . ?
C294 H29B 0.9700 . ?
C294 C360 1.540(3) . ?
C296 H296 0.9300 . ?
C299 H29F 0.9700 . ?
C299 H29G 0.9700 . ?
C299 C312 1.561(18) . ?
C300 H300 0.9300 . ?
C301 H30A 0.9600 . ?
C301 H30B 0.9600 . ?
C301 H30C 0.9600 . ?
C302 H302 0.9300 . ?
C305 H30L 0.9600 . ?
C305 H30M 0.9600 . ?
C305 H30N 0.9600 . ?
C305 C330 1.50(2) . ?
C306 H30D 0.9600 . ?
C306 H30E 0.9600 . ?
C306 H30F 0.9600 . ?
C306 C319 1.53(2) . ?
C307 H307 0.9800 . ?
C307 C310 1.52(2) . ?
C307 C3 1.71(3) . ?
C308 H30G 0.9700 . ?
C308 H30H 0.9700 . ?
C308 C319 1.52(2) . ?
C309 H30I 0.9600 . ?
C309 H30J 0.9600 . ?
C309 H30K 0.9600 . ?
C310 H31A 0.9600 . ?
C310 H31B 0.9600 . ?
C310 H31C 0.9600 . ?
C312 H312 0.9800 . ?
C312 C316 1.530(19) . ?
C312 C352 1.47(2) . ?
C316 H31D 0.9600 . ?
C316 H31E 0.9600 . ?
C316 H31F 0.9600 . ?
C318 H318 0.9300 . ?
C318 C322 1.40(2) . ?
C319 H319 0.9800 . ?
C319 C357 1.59(2) . ?
C320 H32D 0.9600 . ?
C320 H32E 0.9600 . ?
C320 H32F 0.9600 . ?
C320 C325 1.45(2) . ?
C321 H32G 0.9600 . ?
C321 H32H 0.9600 . ?
C321 H32I 0.9600 . ?
C322 H322 0.9300 . ?
C323 H32J 0.9600 . ?
C323 H32K 0.9600 . ?
C323 H32L 0.9600 . ?
C323 C325 1.57(2) . ?
C324 H32M 0.9700 . ?
C324 H32N 0.9700 . ?
C324 C4 1.521(18) . ?
C325 H325 0.9800 . ?
C326 H32A 0.9600 . ?
C326 H32B 0.9600 . ?
C326 H32C 0.9600 . ?
C326 C360 1.539(3) . ?
C328 H32O 0.9600 . ?
C328 H32P 0.9600 . ?
C328 H32Q 0.9600 . ?
C330 H330 0.9800 . ?
C330 C2 1.63(2) . ?
C331 H33A 0.9600 . ?
C331 H33B 0.9600 . ?
C331 H33C 0.9600 . ?
C332 H332 0.9800 . ?
C332 C9 1.539(3) . ?
C332 C10 1.539(3) . ?
C333 H33D 0.9600 . ?
C333 H33E 0.9600 . ?
C333 H33F 0.9600 . ?
C333 C347 1.540(3) . ?
C334 H33M 0.9700 . ?
C334 H33N 0.9700 . ?
C334 C40 1.541(3) . ?
C335 H33G 0.9600 . ?
C335 H33H 0.9600 . ?
C335 H33I 0.9600 . ?
C336 H33J 0.9600 . ?
C336 H33K 0.9600 . ?
C336 H33L 0.9600 . ?
C339 H33O 0.9600 . ?
C339 H33P 0.9600 . ?
C339 H33Q 0.9600 . ?
C347 H347 0.9800 . ?
C347 C359 1.539(3) . ?
C352 H35J 0.9600 . ?
C352 H35K 0.9600 . ?
C352 H35L 0.9600 . ?
C356 H35A 0.9600 . ?
C356 H35B 0.9600 . ?
C356 H35C 0.9600 . ?
C357 H35D 0.9600 . ?
C357 H35E 0.9600 . ?
C357 H35F 0.9600 . ?
C359 H35G 0.9600 . ?
C359 H35H 0.9600 . ?
C359 H35I 0.9600 . ?
C360 H360 0.9800 . ?
C360 C6 1.540(3) . ?
C371 H37A 0.9600 . ?
C371 H37B 0.9600 . ?
C371 H37C 0.9600 . ?
C371 C40 1.540(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C11 1.540(3) . ?
C4 H4 0.9800 . ?
C4 C8 1.527(19) . ?
C4 C7 1.560(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 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
C059 N003 H003 118.3 . . ?
C059 N003 C240 123.4(12) . . ?
C240 N003 H003 118.3 . . ?
C023 N006 C068 120.3(12) . . ?
C225 N007 C137 114.4(12) . . ?
C228 O009 H009 109.5 . . ?
C150 N011 C146 118.1(12) . . ?
C017 N012 H012 118.2 . . ?
C017 N012 C206 123.6(12) . . ?
C206 N012 H012 118.2 . . ?
C106 N013 C052 119.4(12) . . ?
C181 N016 H016 114.5 . . ?
C262 N016 H016 114.5 . . ?
C262 N016 C181 131.1(14) . . ?
N012 C017 C146 113.3(13) . . ?
C109 C017 N012 130.9(13) . . ?
C109 C017 C146 115.7(14) . . ?
C242 N018 C152 117.9(12) . . ?
C210 O019 C112 119.4(12) . . ?
C129 O020 C258 114.4(12) . . ?
C071 C021 C046 113.7(13) . . ?
C202 C021 C046 124.7(14) . . ?
C202 C021 C071 121.5(12) . . ?
C182 N022 C071 119.8(12) . . ?
N006 C023 C100 127.8(13) . . ?
N006 C023 C143 115.5(12) . . ?
C100 C023 C143 116.6(13) . . ?
N027 C026 C044 121.7(13) . . ?
N027 C026 C095 117.1(12) . . ?
C095 C026 C044 121.2(13) . . ?
C086 N027 C026 118.0(12) . . ?
C105 N028 C083 115.6(13) . . ?
C123 N029 H029 117.4 . . ?
C241 N029 H029 117.4 . . ?
C241 N029 C123 125.2(12) . . ?
C046 O031 C283 115.4(12) . . ?
C135 N032 H032 116.3 . . ?
C135 N032 C148 127.3(12) . . ?
C148 N032 H032 116.3 . . ?
C304 O033 C290 117.7(14) . . ?
C151 N034 H034 116.1 . . ?
C151 N034 C236 127.8(14) . . ?
C236 N034 H034 116.1 . . ?
C095 N035 H035 117.0 . . ?
C263 N035 H035 117.0 . . ?
C263 N035 C095 126.1(12) . . ?
C097 N036 H036 118.2 . . ?
C289 N036 H036 118.2 . . ?
C289 N036 C097 123.6(13) . . ?
C255 N037 C197 112.7(13) . . ?
N122 C039 H039 106.3 . . ?
N122 C039 C219 115.0(11) . . ?
N122 C039 C233 107.5(11) . . ?
C219 C039 H039 106.3 . . ?
C219 C039 C233 114.6(11) . . ?
C233 C039 H039 106.3 . . ?
C170 N040 H040 116.8 . . ?
C200 N040 H040 116.8 . . ?
C200 N040 C170 126.4(13) . . ?
C071 C043 N 111.9(11) . . ?
C132 C043 C071 121.9(13) . . ?
C132 C043 N 125.7(12) . . ?
C026 C044 C129 118.7(14) . . ?
C096 C044 C026 115.1(13) . . ?
C096 C044 C129 126.2(14) . . ?
C168 N045 C173 121.8(14) . . ?
O031 C046 C021 113.2(14) . . ?
C102 C046 C021 120.2(14) . . ?
C102 C046 O031 126.6(14) . . ?
C157 N047 H047 120.4 . . ?
C157 N047 C161 119.1(11) . . ?
C161 N047 H047 120.4 . . ?
C124 N049 C226 112.7(13) . . ?
C065 N050 H050 114.8 . . ?
C065 N050 C158 130.4(12) . . ?
C158 N050 H050 114.8 . . ?
C086 C051 H051 118.1 . . ?
C129 C051 H051 118.1 . . ?
C129 C051 C086 123.8(14) . . ?
N013 C052 C139 124.2(14) . . ?
N013 C052 C173 117.1(13) . . ?
C139 C052 C173 118.3(14) . . ?
C143 N053 H053 117.8 . . ?
C143 N053 C163 124.4(12) . . ?
C163 N053 H053 117.8 . . ?
C227 O054 H054 109.5 . . ?
C099 N056 H056 114.4 . . ?
C145 N056 H056 114.4 . . ?
C145 N056 C099 131.2(13) . . ?
C205 O057 C294 116.8(12) . . ?
C237 O058 H058 109.5 . . ?
N003 C059 C092 112.9(13) . . ?
N003 C059 C142 128.1(13) . . ?
C142 C059 C092 118.8(14) . . ?
C215 N060 C212 110.1(13) . . ?
C208 O062 C220 116.9(12) . . ?
C218 O063 C224 113.8(13) . . ?
O015 C065 N050 127.0(13) . . ?
O015 C065 C086 118.0(12) . . ?
N050 C065 C086 115.0(12) . . ?
C252 N066 C261 115.9(12) . . ?
N006 C068 C107 117.6(13) . . ?
C097 C068 N006 125.3(13) . . ?
C097 C068 C107 117.1(13) . . ?
C167 O069 C174 116.9(12) . . ?
C021 C071 C043 116.0(13) . . ?
N022 C071 C021 124.1(12) . . ?
N022 C071 C043 119.6(12) . . ?
C177 C072 C204 116.5(15) . . ?
C177 C072 C245 123.3(18) . . ?
C204 C072 C245 120.2(17) . . ?
C043 N H 117.3 . . ?
C233 N C043 125.5(12) . . ?
C233 N H 117.3 . . ?
C195 C075 H075 121.2 . . ?
C225 C075 H075 121.2 . . ?
C225 C075 C195 117.5(16) . . ?
C232 N076 C204 119.6(14) . . ?
C096 C077 H077 118.6 . . ?
C096 C077 C113 122.7(16) . . ?
C113 C077 H077 118.6 . . ?
C134 N078 C164 114.7(13) . . ?
O024 C079 N122 124.4(14) . . ?
O024 C079 C150 125.3(15) . . ?
N122 C079 C150 110.2(15) . . ?
C259 N081 H081 114.8 . . ?
C285 N081 H081 114.8 . . ?
C285 N081 C259 130.5(15) . . ?
C178 N082 H082 116.2 . . ?
C178 N082 C297 127.6(12) . . ?
C297 N082 H082 116.2 . . ?
N028 C083 C123 121.4(13) . . ?
N028 C083 C149 122.2(14) . . ?
C123 C083 C149 116.4(14) . . ?
C121 O084 C278 119.4(16) . . ?
C192 O085 C264 122.2(12) . . ?
N027 C086 C051 122.3(13) . . ?
N027 C086 C065 116.4(12) . . ?
C051 C086 C065 121.1(13) . . ?
C167 C087 C146 118.5(13) . . ?
C175 C087 C146 116.8(14) . . ?
C175 C087 C167 124.3(14) . . ?
C244 O088 C1 117.5(12) . . ?
C273 O089 C115 119.0(13) . . ?
C189 N090 C187 121.5(13) . . ?
N110 C092 C059 117.5(13) . . ?
N110 C092 C141 121.3(13) . . ?
C141 C092 C059 121.1(14) . . ?
N035 C095 C026 114.3(12) . . ?
C113 C095 C026 119.2(14) . . ?
C113 C095 N035 126.4(12) . . ?
C044 C096 H096 117.6 . . ?
C077 C096 C044 124.8(15) . . ?
C077 C096 H096 117.6 . . ?
C068 C097 N036 109.8(13) . . ?
C120 C097 N036 125.2(14) . . ?
C120 C097 C068 125.0(15) . . ?
C183 C099 N056 121.2(16) . . ?
C183 C099 C204 124.4(19) . . ?
C204 C099 N056 114.2(15) . . ?
C023 C100 H100 122.5 . . ?
C023 C100 C244 115.0(13) . . ?
C244 C100 H100 122.5 . . ?
C219 O101 H101 109.5 . . ?
C046 C102 H102 119.2 . . ?
C046 C102 C182 121.6(15) . . ?
C182 C102 H102 119.2 . . ?
C150 C104 H104 122.4 . . ?
C167 C104 H104 122.4 . . ?
C167 C104 C150 115.3(13) . . ?
N028 C105 C153 125.3(16) . . ?
N028 C105 C169 111.9(16) . . ?
C153 C105 C169 122.8(19) . . ?
N013 C106 C118 120.4(12) . . ?
N013 C106 C135 116.2(13) . . ?
C118 C106 C135 123.3(14) . . ?
C127 C107 C068 115.0(14) . . ?
C127 C107 C244 125.0(15) . . ?
C244 C107 C068 120.0(14) . . ?
C159 O108 C299 114.2(11) . . ?
C017 C109 H109 118.5 . . ?
C017 C109 C216 123.1(14) . . ?
C216 C109 H109 118.5 . . ?
C092 N110 H110 120.0 . . ?
C213 N110 C092 120.0(12) . . ?
C213 N110 H110 120.0 . . ?
O019 C112 H11A 110.1 . . ?
O019 C112 H11B 110.1 . . ?
O019 C112 C217 107.9(13) . . ?
H11A C112 H11B 108.4 . . ?
C217 C112 H11A 110.1 . . ?
C217 C112 H11B 110.1 . . ?
C077 C113 H113 121.6 . . ?
C095 C113 C077 116.8(15) . . ?
C095 C113 H113 121.6 . . ?
C266 O114 H114 109.5 . . ?
C144 C115 O089 124.9(18) . . ?
C144 C115 C250 118.0(16) . . ?
C250 C115 O089 117(2) . . ?
C117 N116 H116 118.7 . . ?
C198 N116 H116 118.7 . . ?
C198 N116 C117 122.6(13) . . ?
N116 C117 H117 109.5 . . ?
N116 C117 C237 110.6(12) . . ?
N116 C117 C285 111.6(15) . . ?
C237 C117 H117 109.5 . . ?
C285 C117 H117 109.5 . . ?
C285 C117 C237 106.1(13) . . ?
C106 C118 H118 120.4 . . ?
C159 C118 C106 119.2(13) . . ?
C159 C118 H118 120.4 . . ?
C251 O119 H119 109.5 . . ?
C097 C120 H120 121.2 . . ?
C097 C120 C185 117.6(15) . . ?
C185 C120 H120 121.2 . . ?
O084 C121 C149 121.4(17) . . ?
O084 C121 C153 122.3(19) . . ?
C149 C121 C153 115.7(19) . . ?
C039 N122 H122 118.0 . . ?
C079 N122 C039 124.1(11) . . ?
C079 N122 H122 118.0 . . ?
C083 C123 N029 113.1(13) . . ?
C207 C123 N029 125.5(14) . . ?
C207 C123 C083 120.9(15) . . ?
N049 C124 C170 118.2(18) . . ?
N049 C124 C230 124.2(15) . . ?
C230 C124 C170 118(2) . . ?
C169 N125 C165 123.7(13) . . ?
C195 O126 C248 115.1(13) . . ?
C107 C127 H127 118.2 . . ?
C107 C127 C185 123.7(16) . . ?
C185 C127 H127 118.2 . . ?
O020 C129 C044 114.6(13) . . ?
O020 C129 C051 130.0(14) . . ?
C051 C129 C044 115.2(14) . . ?
C189 C130 H130 121.7 . . ?
C208 C130 H130 121.7 . . ?
C208 C130 C189 116.7(12) . . ?
C245 O131 C308 111.0(13) . . ?
C043 C132 H132 120.6 . . ?
C043 C132 C180 118.9(13) . . ?
C180 C132 H132 120.6 . . ?
C164 C133 C205 120.4(15) . . ?
C164 C133 C243 121.4(15) . . ?
C205 C133 C243 117.8(18) . . ?
N078 C134 C140 129.2(15) . . ?
N078 C134 C289 112.5(17) . . ?
C140 C134 C289 117.2(17) . . ?
N032 C135 O042 120.6(14) . . ?
N032 C135 C106 122.4(15) . . ?
O042 C135 C106 116.9(14) . . ?
C235 O136 C191 120.3(13) . . ?
C160 C137 N007 120.0(15) . . ?
C160 C137 C181 124.5(18) . . ?
C181 C137 N007 115.4(16) . . ?
C164 C138 N254 119.6(16) . . ?
C221 C138 C164 124.7(16) . . ?
C221 C138 N254 115.7(16) . . ?
C052 C139 C159 115.0(14) . . ?
C052 C139 C247 123.1(14) . . ?
C159 C139 C247 121.7(14) . . ?
C134 C140 H140 121.2 . . ?
C205 C140 C134 117.6(15) . . ?
C205 C140 H140 121.2 . . ?
C210 C141 C092 115.6(14) . . ?
C277 C141 C092 115.7(14) . . ?
C277 C141 C210 128.6(15) . . ?
C059 C142 H142 121.9 . . ?
C154 C142 C059 116.1(14) . . ?
C154 C142 H142 121.9 . . ?
O005 C143 C023 118.8(13) . . ?
O005 C143 N053 124.5(13) . . ?
N053 C143 C023 116.8(12) . . ?
C115 C144 H144 121.7 . . ?
C255 C144 C115 116.6(15) . . ?
C255 C144 H144 121.7 . . ?
O008 C145 N056 128.5(15) . . ?
O008 C145 C182 117.6(16) . . ?
N056 C145 C182 113.9(15) . . ?
N011 C146 C087 117.8(12) . . ?
C017 C146 N011 118.6(12) . . ?
C017 C146 C087 123.6(13) . . ?
C234 O147 C324 112.9(13) . . ?
N032 C148 H148 105.9 . . ?
N032 C148 C228 113.5(11) . . ?
N032 C148 C263 112.2(12) . . ?
C228 C148 H148 105.9 . . ?
C263 C148 H148 105.9 . . ?
C263 C148 C228 112.5(11) . . ?
C121 C149 C083 120.4(16) . . ?
C121 C149 C211 118.8(16) . . ?
C211 C149 C083 120.9(16) . . ?
N011 C150 C079 118.3(13) . . ?
N011 C150 C104 128.0(13) . . ?
C104 C150 C079 113.7(14) . . ?
N034 C151 C186 126.5(15) . . ?
N034 C151 C212 118.5(14) . . ?
C186 C151 C212 114.1(15) . . ?
N018 C152 C157 116.9(15) . . ?
N018 C152 C238 124.2(13) . . ?
C238 C152 C157 118.3(18) . . ?
C105 C153 C121 120.5(17) . . ?
C105 C153 H153 119.8 . . ?
C121 C153 H153 119.8 . . ?
C142 C154 H154 117.7 . . ?
C277 C154 C142 124.6(14) . . ?
C277 C154 H154 117.7 . . ?
C230 C155 H155 121.7 . . ?
C256 C155 H155 121.7 . . ?
C256 C155 C230 116.6(16) . . ?
N047 C157 C152 111.5(15) . . ?
O073 C157 N047 124.8(13) . . ?
O073 C157 C152 123.6(16) . . ?
N050 C158 C242 115.4(12) . . ?
C281 C158 N050 127.3(14) . . ?
C281 C158 C242 117.3(14) . . ?
O108 C159 C139 115.7(13) . . ?
C118 C159 O108 122.8(13) . . ?
C118 C159 C139 121.4(14) . . ?
C137 C160 C195 121.5(17) . . ?
C137 C160 C276 120.3(19) . . ?
C276 C160 C195 117.7(17) . . ?
N047 C161 H161 108.6 . . ?
N047 C161 C240 116.4(13) . . ?
N047 C161 C251 109.4(12) . . ?
C240 C161 H161 108.6 . . ?
C240 C161 C251 105.0(12) . . ?
C251 C161 H161 108.6 . . ?
C232 C162 H162 122.2 . . ?
C245 C162 H162 122.2 . . ?
C245 C162 C232 115.6(17) . . ?
N053 C163 H163 107.7 . . ?
N053 C163 C227 115.5(11) . . ?
N053 C163 C262 112.6(13) . . ?
C227 C163 H163 107.7 . . ?
C262 C163 H163 107.7 . . ?
C262 C163 C227 105.2(13) . . ?
N078 C164 C133 121.8(13) . . ?
N078 C164 C138 122.1(18) . . ?
C133 C164 C138 115.6(17) . . ?
N125 C165 H165 106.9 . . ?
N125 C165 C266 114.1(13) . . ?
N125 C165 C297 112.1(13) . . ?
C266 C165 H165 106.9 . . ?
C297 C165 H165 106.9 . . ?
C297 C165 C266 109.6(14) . . ?
C339 O166 H166 109.5 . . ?
O069 C167 C087 114.7(13) . . ?
O069 C167 C104 123.0(14) . . ?
C087 C167 C104 122.1(14) . . ?
N045 C168 C189 106.3(14) . . ?
O091 C168 N045 129.0(15) . . ?
O091 C168 C189 124.7(17) . . ?
O038 C169 C105 117.8(19) . . ?
O038 C169 N125 123.4(16) . . ?
N125 C169 C105 118.8(15) . . ?
C124 C170 N040 112.0(17) . . ?
C231 C170 N040 120.6(17) . . ?
C231 C170 C124 127(2) . . ?
O064 N171 O111 120.8(15) . . ?
O064 N171 C193 120.4(15) . . ?
O111 N171 C193 118.7(13) . . ?
C173 C172 H172 116.9 . . ?
C173 C172 C257 126.3(16) . . ?
C257 C172 H172 116.9 . . ?
N045 C173 C052 111.6(13) . . ?
C172 C173 N045 131.4(18) . . ?
C172 C173 C052 116.9(15) . . ?
O069 C174 H17A 111.2 . . ?
O069 C174 H17B 111.2 . . ?
O069 C174 C286 102.9(12) . . ?
H17A C174 H17B 109.1 . . ?
C286 C174 H17A 111.2 . . ?
C286 C174 H17B 111.2 . . ?
C087 C175 H175 120.4 . . ?
C087 C175 C216 119.2(14) . . ?
C216 C175 H175 120.4 . . ?
C192 C176 H176 121.5 . . ?
C192 C176 C226 116.9(17) . . ?
C226 C176 H176 121.5 . . ?
C072 C177 H177 120.7 . . ?
C249 C177 C072 118.6(16) . . ?
C249 C177 H177 120.7 . . ?
N082 C178 C187 115.6(13) . . ?
C287 C178 N082 126.3(15) . . ?
C287 C178 C187 118.1(16) . . ?
H17C C179 H17D 109.5 . . ?
H17C C179 H17E 109.5 . . ?
H17D C179 H17E 109.5 . . ?
C291 C179 H17C 109.5 . . ?
C291 C179 H17D 109.5 . . ?
C291 C179 H17E 109.5 . . ?
C132 C180 H180 118.7 . . ?
C202 C180 C132 122.6(13) . . ?
C202 C180 H180 118.7 . . ?
N016 C181 C137 119.9(16) . . ?
N016 C181 C199 125.2(18) . . ?
C199 C181 C137 114.9(17) . . ?
N022 C182 C102 120.6(14) . . ?
N022 C182 C145 118.3(14) . . ?
C102 C182 C145 121.1(15) . . ?
C099 C183 H183 120.4 . . ?
C099 C183 C249 119.3(17) . . ?
C249 C183 H183 120.4 . . ?
C210 C184 H184 119.7 . . ?
C210 C184 C213 120.6(15) . . ?
C213 C184 H184 119.7 . . ?
C120 C185 H185 119.3 . . ?
C127 C185 C120 121.5(15) . . ?
C127 C185 H185 119.3 . . ?
C151 C186 H186 118.1 . . ?
C274 C186 C151 123.7(18) . . ?
C274 C186 H186 118.1 . . ?
N090 C187 C178 117.8(13) . . ?
N090 C187 C190 122.1(12) . . ?
C190 C187 C178 119.6(13) . . ?
C196 C188 C234 123.7(15) . . ?
C196 C188 C242 123.4(14) . . ?
C242 C188 C234 112.9(13) . . ?
N090 C189 C130 123.8(13) . . ?
N090 C189 C168 125.2(14) . . ?
C130 C189 C168 110.9(13) . . ?
C187 C190 C229 119.3(13) . . ?
C208 C190 C187 118.2(13) . . ?
C208 C190 C229 122.4(15) . . ?
O136 C191 H19A 109.7 . . ?
O136 C191 H19B 109.7 . . ?
O136 C191 C253 109.9(13) . . ?
H19A C191 H19B 108.2 . . ?
C253 C191 H19A 109.7 . . ?
C253 C191 H19B 109.7 . . ?
O085 C192 C176 122.6(18) . . ?
O085 C192 C230 117.5(17) . . ?
C176 C192 C230 119.8(15) . . ?
N171 C193 C261 119.8(13) . . ?
C267 C193 N171 118.1(13) . . ?
C267 C193 C261 122.0(13) . . ?
C209 C194 H194 119.7 . . ?
C209 C194 C215 120.7(16) . . ?
C215 C194 H194 119.7 . . ?
C075 C195 C160 115.8(18) . . ?
O126 C195 C075 128.9(19) . . ?
O126 C195 C160 114.9(15) . . ?
C188 C196 H196 119.9 . . ?
C188 C196 C203 120.1(14) . . ?
C203 C196 H196 119.9 . . ?
C250 C197 N037 124.2(15) . . ?
C250 C197 C259 117(2) . . ?
C259 C197 N037 119(2) . . ?
O103 C198 N116 120.8(15) . . ?
O103 C198 C232 129.3(17) . . ?
N116 C198 C232 109.9(16) . . ?
C181 C199 H199 120.6 . . ?
C246 C199 C181 118.7(17) . . ?
C246 C199 H199 120.6 . . ?
N040 C200 C255 107.1(15) . . ?
O048 C200 N040 130.8(16) . . ?
O048 C200 C255 122.1(16) . . ?
C209 O201 C334 121.4(14) . . ?
C021 C202 H202 120.7 . . ?
C180 C202 C021 118.6(13) . . ?
C180 C202 H202 120.7 . . ?
C196 C203 H203 120.7 . . ?
C196 C203 C281 118.6(13) . . ?
C281 C203 H203 120.7 . . ?
N076 C204 C072 119.6(14) . . ?
C099 C204 C072 119.2(16) . . ?
C099 C204 N076 121.0(16) . . ?
O057 C205 C133 116.2(16) . . ?
C140 C205 O057 127.6(16) . . ?
C140 C205 C133 116.2(15) . . ?
N012 C206 C225 110.1(16) . . ?
O094 C206 N012 123.3(13) . . ?
O094 C206 C225 126.5(16) . . ?
C123 C207 H207 117.5 . . ?
C123 C207 C265 125.1(16) . . ?
C265 C207 H207 117.5 . . ?
O062 C208 C130 126.6(13) . . ?
O062 C208 C190 115.8(13) . . ?
C130 C208 C190 117.4(14) . . ?
C194 C209 C272 119.8(18) . . ?
O201 C209 C194 126.3(19) . . ?
O201 C209 C272 112.5(18) . . ?
O019 C210 C141 114.4(13) . . ?
C184 C210 O019 124.0(14) . . ?
C184 C210 C141 121.5(15) . . ?
C149 C211 H211 121.6 . . ?
C149 C211 C265 116.8(14) . . ?
C265 C211 H211 121.6 . . ?
N060 C212 C151 107.2(13) . . ?
C272 C212 N060 131.1(16) . . ?
C272 C212 C151 121.7(16) . . ?
N110 C213 C184 120.7(13) . . ?
N110 C213 C236 115.4(13) . . ?
C184 C213 C236 123.8(14) . . ?
C235 C214 H214 120.5 . . ?
C235 C214 C252 119.1(14) . . ?
C252 C214 H214 120.5 . . ?
N060 C215 C194 125.2(14) . . ?
N060 C215 C304 118.5(16) . . ?
C194 C215 C304 116.1(16) . . ?
C109 C216 C175 120.9(13) . . ?
C109 C216 H216 119.5 . . ?
C175 C216 H216 119.5 . . ?
C112 C217 H217 108.7 . . ?
C112 C217 C321 116.6(12) . . ?
C270 C217 C112 103.8(15) . . ?
C270 C217 H217 108.7 . . ?
C270 C217 C321 110.1(12) . . ?
C321 C217 H217 108.7 . . ?
O030 C218 O063 126.8(15) . . ?
O030 C218 C226 124.1(18) . . ?
O063 C218 C226 109.0(18) . . ?
C039 C219 H21A 109.2 . . ?
C039 C219 H21B 109.2 . . ?
O101 C219 C039 112.2(11) . . ?
O101 C219 H21A 109.2 . . ?
O101 C219 H21B 109.2 . . ?
H21A C219 H21B 107.9 . . ?
O062 C220 H22F 111.0 . . ?
O062 C220 H22G 111.0 . . ?
O062 C220 C330 103.9(13) . . ?
H22F C220 H22G 109.0 . . ?
C330 C220 H22F 111.0 . . ?
C330 C220 H22G 111.0 . . ?
C138 C221 H221 118.8 . . ?
C138 C221 C222 122.4(15) . . ?
C222 C221 H221 118.8 . . ?
C221 C222 H222 121.2 . . ?
C221 C222 C243 117.6(15) . . ?
C243 C222 H222 121.2 . . ?
C250 C223 H223 123.8 . . ?
C296 C223 H223 123.8 . . ?
C296 C223 C250 112.5(16) . . ?
O063 C224 H22A 109.5 . . ?
O063 C224 H22B 109.5 . . ?
O063 C224 H22C 109.5 . . ?
H22A C224 H22B 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?
N007 C225 C075 130.7(15) . . ?
N007 C225 C206 115.3(16) . . ?
C075 C225 C206 114.0(16) . . ?
N049 C226 C218 110.6(17) . . ?
C176 C226 N049 126.3(16) . . ?
C176 C226 C218 123(2) . . ?
O054 C227 H22D 109.7 . . ?
O054 C227 H22E 109.7 . . ?
C163 C227 O054 109.9(11) . . ?
C163 C227 H22D 109.7 . . ?
C163 C227 H22E 109.7 . . ?
H22D C227 H22E 108.2 . . ?
O009 C228 C148 110.1(10) . . ?
O009 C228 H22H 109.6 . . ?
O009 C228 H22I 109.6 . . ?
C148 C228 H22H 109.6 . . ?
C148 C228 H22I 109.6 . . ?
H22H C228 H22I 108.1 . . ?
C190 C229 H229 121.6 . . ?
C268 C229 C190 116.9(16) . . ?
C268 C229 H229 121.6 . . ?
C124 C230 C155 117.7(18) . . ?
C192 C230 C124 119.9(17) . . ?
C192 C230 C155 122.4(19) . . ?
C170 C231 H231 124.9 . . ?
C170 C231 C256 110.2(16) . . ?
C256 C231 H231 124.9 . . ?
N076 C232 C162 126.6(14) . . ?
N076 C232 C198 121.4(18) . . ?
C198 C232 C162 111.9(18) . . ?
O067 C233 C039 122.2(12) . . ?
O067 C233 N 125.8(14) . . ?
N C233 C039 111.9(14) . . ?
O147 C234 C188 110.3(16) . . ?
C238 C234 O147 127.8(17) . . ?
C238 C234 C188 121.5(16) . . ?
O136 C235 C239 115.9(15) . . ?
C214 C235 O136 124.1(15) . . ?
C214 C235 C239 119.4(15) . . ?
O010 C236 N034 123.0(14) . . ?
O010 C236 C213 121.2(15) . . ?
N034 C236 C213 115.7(13) . . ?
O058 C237 C117 111.5(12) . . ?
O058 C237 H23A 109.3 . . ?
O058 C237 H23B 109.3 . . ?
C117 C237 H23A 109.3 . . ?
C117 C237 H23B 109.3 . . ?
H23A C237 H23B 108.0 . . ?
C152 C238 H238 121.4 . . ?
C234 C238 C152 117.2(17) . . ?
C234 C238 H238 121.4 . . ?
C235 C239 C261 116.2(15) . . ?
C235 C239 C282 125.2(15) . . ?
C261 C239 C282 118.1(15) . . ?
N003 C240 C161 114.5(14) . . ?
O061 C240 N003 124.8(16) . . ?
O061 C240 C161 120.6(16) . . ?
N029 C241 C252 109.4(14) . . ?
O098 C241 N029 125.4(16) . . ?
O098 C241 C252 125.1(16) . . ?
N018 C242 C158 118.2(13) . . ?
N018 C242 C188 126.0(13) . . ?
C188 C242 C158 115.8(13) . . ?
C133 C243 H243 120.9 . . ?
C222 C243 C133 118.3(15) . . ?
C222 C243 H243 120.9 . . ?
O088 C244 C100 121.3(14) . . ?
O088 C244 C107 119.5(14) . . ?
C107 C244 C100 119.2(14) . . ?
O131 C245 C072 113(2) . . ?
O131 C245 C162 128.5(15) . . ?
C162 C245 C072 118(2) . . ?
C199 C246 H246 116.6 . . ?
C276 C246 C199 126.8(16) . . ?
C276 C246 H246 116.6 . . ?
C139 C247 H247 121.4 . . ?
C257 C247 C139 117.2(15) . . ?
C257 C247 H247 121.4 . . ?
O126 C248 H24A 111.2 . . ?
O126 C248 H24B 111.2 . . ?
O126 C248 C347 102.6(10) . . ?
H24A C248 H24B 109.2 . . ?
C347 C248 H24A 111.2 . . ?
C347 C248 H24B 111.2 . . ?
C177 C249 C183 121.9(15) . . ?
C177 C249 H249 119.0 . . ?
C183 C249 H249 119.0 . . ?
C115 C250 C223 119(2) . . ?
C197 C250 C115 118.1(17) . . ?
C197 C250 C223 123.2(17) . . ?
O119 C251 C161 111.2(11) . . ?
O119 C251 H25A 109.4 . . ?
O119 C251 H25B 109.4 . . ?
C161 C251 H25A 109.4 . . ?
C161 C251 H25B 109.4 . . ?
H25A C251 H25B 108.0 . . ?
N066 C252 C214 123.1(12) . . ?
N066 C252 C241 122.1(13) . . ?
C214 C252 C241 114.7(13) . . ?
C191 C253 H253 109.5 . . ?
C191 C253 C328 104.4(14) . . ?
C288 C253 C191 114.5(14) . . ?
C288 C253 H253 109.5 . . ?
C288 C253 C328 109.3(15) . . ?
C328 C253 H253 109.5 . . ?
O014 N254 C138 118.1(14) . . ?
O041 N254 O014 122.5(13) . . ?
O041 N254 C138 119.2(14) . . ?
N037 C255 C144 129.1(14) . . ?
N037 C255 C200 116.3(16) . . ?
C144 C255 C200 113.7(17) . . ?
C155 C256 C231 130.5(16) . . ?
C155 C256 H256 114.8 . . ?
C231 C256 H256 114.8 . . ?
C172 C257 H257 121.0 . . ?
C247 C257 C172 117.9(15) . . ?
C247 C257 H257 121.0 . . ?
O020 C258 H25C 110.1 . . ?
O020 C258 H25D 110.1 . . ?
O020 C258 C325 107.9(13) . . ?
H25C C258 H25D 108.4 . . ?
C325 C258 H25C 110.1 . . ?
C325 C258 H25D 110.1 . . ?
C197 C259 N081 111.0(19) . . ?
C280 C259 N081 130.1(19) . . ?
C280 C259 C197 118.9(18) . . ?
C283 C260 H260 114.1 . . ?
C283 C260 C335 99.8(14) . . ?
C335 C260 H260 114.1 . . ?
C356 C260 H260 114.1 . . ?
C356 C260 C283 108.7(14) . . ?
C356 C260 C335 104.6(15) . . ?
N066 C261 C193 118.5(14) . . ?
N066 C261 C239 125.6(14) . . ?
C239 C261 C193 115.9(13) . . ?
N016 C262 C163 119.7(16) . . ?
O080 C262 N016 119.7(15) . . ?
O080 C262 C163 120.5(16) . . ?
O004 C263 N035 125.0(14) . . ?
O004 C263 C148 122.3(14) . . ?
N035 C263 C148 112.5(15) . . ?
O085 C264 H26A 110.1 . . ?
O085 C264 H26B 110.1 . . ?
O085 C264 C332 107.8(11) . . ?
H26A C264 H26B 108.5 . . ?
C332 C264 H26A 110.1 . . ?
C332 C264 H26B 110.1 . . ?
C207 C265 C211 119.8(15) . . ?
C207 C265 H265 120.1 . . ?
C211 C265 H265 120.1 . . ?
O114 C266 C165 111.6(15) . . ?
O114 C266 H26F 109.3 . . ?
O114 C266 H26G 109.3 . . ?
C165 C266 H26F 109.3 . . ?
C165 C266 H26G 109.3 . . ?
H26F C266 H26G 108.0 . . ?
C193 C267 H267 117.4 . . ?
C193 C267 C300 125.2(15) . . ?
C300 C267 H267 117.4 . . ?
C229 C268 H268 117.3 . . ?
C229 C268 C287 125.4(17) . . ?
C287 C268 H268 117.3 . . ?
H26C C269 H26D 109.5 . . ?
H26C C269 H26E 109.5 . . ?
H26D C269 H26E 109.5 . . ?
C291 C269 H26C 109.5 . . ?
C291 C269 H26D 109.5 . . ?
C291 C269 H26E 109.5 . . ?
C217 C270 H27C 109.5 . . ?
C217 C270 H27D 109.5 . . ?
C217 C270 H27E 109.5 . . ?
H27C C270 H27D 109.5 . . ?
H27C C270 H27E 109.5 . . ?
H27D C270 H27E 109.5 . . ?
C273 C271 H271 111.9 . . ?
C273 C271 C331 105.1(15) . . ?
C331 C271 H271 111.9 . . ?
C336 C271 H271 111.9 . . ?
C336 C271 C273 102.0(16) . . ?
C336 C271 C331 113.4(16) . . ?
C209 C272 C275 128.5(19) . . ?
C212 C272 C209 112.3(17) . . ?
C212 C272 C275 119.3(18) . . ?
O089 C273 C271 109.0(12) . . ?
O089 C273 H27A 109.9 . . ?
O089 C273 H27B 109.9 . . ?
C271 C273 H27A 109.9 . . ?
C271 C273 H27B 109.9 . . ?
H27A C273 H27B 108.3 . . ?
C186 C274 H274 120.8 . . ?
C275 C274 C186 118.4(18) . . ?
C275 C274 H274 120.8 . . ?
C272 C275 H275 118.8 . . ?
C274 C275 C272 122.4(19) . . ?
C274 C275 H275 118.8 . . ?
C160 C276 H276 122.8 . . ?
C246 C276 C160 114.4(15) . . ?
C246 C276 H276 122.8 . . ?
C141 C277 H277 118.3 . . ?
C154 C277 C141 123.5(15) . . ?
C154 C277 H277 118.3 . . ?
O084 C278 H27F 109.7 . . ?
O084 C278 H27G 109.7 . . ?
O084 C278 C307 109.9(18) . . ?
H27F C278 H27G 108.2 . . ?
C307 C278 H27F 109.7 . . ?
C307 C278 H27G 109.7 . . ?
C259 C280 H280 118.7 . . ?
C296 C280 C259 122.6(18) . . ?
C296 C280 H280 118.7 . . ?
C158 C281 C203 124.4(14) . . ?
C158 C281 H281 117.8 . . ?
C203 C281 H281 117.8 . . ?
C239 C282 H282 119.4 . . ?
C300 C282 C239 121.1(15) . . ?
C300 C282 H282 119.4 . . ?
O031 C283 C260 107.1(13) . . ?
O031 C283 H28A 110.3 . . ?
O031 C283 H28B 110.3 . . ?
C260 C283 H28A 110.3 . . ?
C260 C283 H28B 110.3 . . ?
H28A C283 H28B 108.6 . . ?
C293 C284 Cl 123.4(17) . . ?
C293 C284 C318 115(2) . . ?
C318 C284 Cl 121.0(18) . . ?
O070 C285 N081 120(2) . . ?
O070 C285 C117 117.2(19) . . ?
N081 C285 C117 122.3(18) . . ?
C174 C286 H286 109.9 . . ?
C174 C286 C309 106.2(13) . . ?
C301 C286 C174 110.0(15) . . ?
C301 C286 H286 109.9 . . ?
C301 C286 C309 110.9(14) . . ?
C309 C286 H286 109.9 . . ?
C178 C287 C268 120.6(17) . . ?
C178 C287 H287 119.7 . . ?
C268 C287 H287 119.7 . . ?
C253 C288 H28C 109.5 . . ?
C253 C288 H28D 109.5 . . ?
C253 C288 H28E 109.5 . . ?
H28C C288 H28D 109.5 . . ?
H28C C288 H28E 109.5 . . ?
H28D C288 H28E 109.5 . . ?
N036 C289 C134 114.2(16) . . ?
O093 C289 N036 125.6(15) . . ?
O093 C289 C134 120.0(17) . . ?
O033 C290 H29C 109.5 . . ?
O033 C290 H29D 109.5 . . ?
O033 C290 H29E 109.5 . . ?
H29C C290 H29D 109.5 . . ?
H29C C290 H29E 109.5 . . ?
H29D C290 H29E 109.5 . . ?
C179 C291 C269 108.7(15) . . ?
C179 C291 H291 109.9 . . ?
C179 C291 C1 109.7(13) . . ?
C269 C291 H291 109.9 . . ?
C269 C291 C1 108.7(14) . . ?
C1 C291 H291 109.9 . . ?
C302 C292 H292 121.6 . . ?
C302 C292 C322 117(2) . . ?
C322 C292 H292 121.6 . . ?
C284 C293 Cl00 118.3(16) . . ?
C284 C293 C302 121.8(19) . . ?
C302 C293 Cl00 119.9(17) . . ?
O057 C294 H29A 108.2 . . ?
O057 C294 H29B 108.2 . . ?
O057 C294 C360 116.3(14) . . ?
H29A C294 H29B 107.4 . . ?
C360 C294 H29A 108.2 . . ?
C360 C294 H29B 108.2 . . ?
C223 C296 H296 116.9 . . ?
C280 C296 C223 126.1(18) . . ?
C280 C296 H296 116.9 . . ?
N082 C297 C165 117.3(14) . . ?
O156 C297 N082 123.3(16) . . ?
O156 C297 C165 119.3(17) . . ?
O108 C299 H29F 110.5 . . ?
O108 C299 H29G 110.5 . . ?
O108 C299 C312 106.2(14) . . ?
H29F C299 H29G 108.7 . . ?
C312 C299 H29F 110.5 . . ?
C312 C299 H29G 110.5 . . ?
C267 C300 H300 122.2 . . ?
C282 C300 C267 115.7(16) . . ?
C282 C300 H300 122.2 . . ?
C286 C301 H30A 109.5 . . ?
C286 C301 H30B 109.5 . . ?
C286 C301 H30C 109.5 . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C292 C302 C293 121(2) . . ?
C292 C302 H302 119.3 . . ?
C293 C302 H302 119.3 . . ?
O033 C304 C215 113(2) . . ?
O128 C304 O033 123.5(18) . . ?
O128 C304 C215 123.1(18) . . ?
H30L C305 H30M 109.5 . . ?
H30L C305 H30N 109.5 . . ?
H30M C305 H30N 109.5 . . ?
C330 C305 H30L 109.5 . . ?
C330 C305 H30M 109.5 . . ?
C330 C305 H30N 109.5 . . ?
H30D C306 H30E 109.5 . . ?
H30D C306 H30F 109.5 . . ?
H30E C306 H30F 109.5 . . ?
C319 C306 H30D 109.5 . . ?
C319 C306 H30E 109.5 . . ?
C319 C306 H30F 109.5 . . ?
C278 C307 H307 108.5 . . ?
C278 C307 C3 105.6(14) . . ?
C310 C307 C278 113.5(19) . . ?
C310 C307 H307 108.5 . . ?
C310 C307 C3 112.0(14) . . ?
C3 C307 H307 108.5 . . ?
O131 C308 H30G 111.6 . . ?
O131 C308 H30H 111.6 . . ?
H30G C308 H30H 109.4 . . ?
C319 C308 O131 100.8(16) . . ?
C319 C308 H30G 111.6 . . ?
C319 C308 H30H 111.6 . . ?
C286 C309 H30I 109.5 . . ?
C286 C309 H30J 109.5 . . ?
C286 C309 H30K 109.5 . . ?
H30I C309 H30J 109.5 . . ?
H30I C309 H30K 109.5 . . ?
H30J C309 H30K 109.5 . . ?
C307 C310 H31A 109.5 . . ?
C307 C310 H31B 109.5 . . ?
C307 C310 H31C 109.5 . . ?
H31A C310 H31B 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C299 C312 H312 112.1 . . ?
C316 C312 C299 108.0(15) . . ?
C316 C312 H312 112.1 . . ?
C352 C312 C299 107.3(18) . . ?
C352 C312 H312 112.1 . . ?
C352 C312 C316 105(2) . . ?
C312 C316 H31D 109.5 . . ?
C312 C316 H31E 109.5 . . ?
C312 C316 H31F 109.5 . . ?
H31D C316 H31E 109.5 . . ?
H31D C316 H31F 109.5 . . ?
H31E C316 H31F 109.5 . . ?
C284 C318 H318 120.3 . . ?
C284 C318 C322 119(2) . . ?
C322 C318 H318 120.3 . . ?
C306 C319 C308 110.7(16) . . ?
C306 C319 H319 110.9 . . ?
C306 C319 C357 107.7(16) . . ?
C308 C319 H319 110.9 . . ?
C308 C319 C357 105.4(19) . . ?
C357 C319 H319 110.9 . . ?
H32D C320 H32E 109.5 . . ?
H32D C320 H32F 109.5 . . ?
H32E C320 H32F 109.5 . . ?
C325 C320 H32D 109.5 . . ?
C325 C320 H32E 109.5 . . ?
C325 C320 H32F 109.5 . . ?
C217 C321 H32G 109.5 . . ?
C217 C321 H32H 109.5 . . ?
C217 C321 H32I 109.5 . . ?
H32G C321 H32H 109.5 . . ?
H32G C321 H32I 109.5 . . ?
H32H C321 H32I 109.5 . . ?
C292 C322 C318 125(2) . . ?
C292 C322 H322 117.5 . . ?
C318 C322 H322 117.5 . . ?
H32J C323 H32K 109.5 . . ?
H32J C323 H32L 109.5 . . ?
H32K C323 H32L 109.5 . . ?
C325 C323 H32J 109.5 . . ?
C325 C323 H32K 109.5 . . ?
C325 C323 H32L 109.5 . . ?
O147 C324 H32M 110.0 . . ?
O147 C324 H32N 110.0 . . ?
O147 C324 C4 108.3(15) . . ?
H32M C324 H32N 108.4 . . ?
C4 C324 H32M 110.0 . . ?
C4 C324 H32N 110.0 . . ?
C258 C325 C323 109.1(15) . . ?
C258 C325 H325 109.2 . . ?
C320 C325 C258 107.5(15) . . ?
C320 C325 C323 112.6(17) . . ?
C320 C325 H325 109.2 . . ?
C323 C325 H325 109.2 . . ?
H32A C326 H32B 109.5 . . ?
H32A C326 H32C 109.5 . . ?
H32B C326 H32C 109.5 . . ?
C360 C326 H32A 109.5 . . ?
C360 C326 H32B 109.5 . . ?
C360 C326 H32C 109.5 . . ?
C253 C328 H32O 109.5 . . ?
C253 C328 H32P 109.5 . . ?
C253 C328 H32Q 109.5 . . ?
H32O C328 H32P 109.5 . . ?
H32O C328 H32Q 109.5 . . ?
H32P C328 H32Q 109.5 . . ?
C220 C330 H330 111.1 . . ?
C220 C330 C2 104.9(15) . . ?
C305 C330 C220 107.5(14) . . ?
C305 C330 H330 111.1 . . ?
C305 C330 C2 110.9(15) . . ?
C2 C330 H330 111.1 . . ?
C271 C331 H33A 109.5 . . ?
C271 C331 H33B 109.5 . . ?
C271 C331 H33C 109.5 . . ?
H33A C331 H33B 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C264 C332 H332 114.6 . . ?
C9 C332 C264 101.4(15) . . ?
C9 C332 H332 114.6 . . ?
C10 C332 C264 103.0(12) . . ?
C10 C332 H332 114.6 . . ?
C10 C332 C9 107.4(19) . . ?
H33D C333 H33E 109.5 . . ?
H33D C333 H33F 109.5 . . ?
H33E C333 H33F 109.5 . . ?
C347 C333 H33D 109.5 . . ?
C347 C333 H33E 109.5 . . ?
C347 C333 H33F 109.5 . . ?
O201 C334 H33M 109.3 . . ?
O201 C334 H33N 109.3 . . ?
O201 C334 C40 111.8(15) . . ?
H33M C334 H33N 107.9 . . ?
C40 C334 H33M 109.3 . . ?
C40 C334 H33N 109.3 . . ?
C260 C335 H33G 109.5 . . ?
C260 C335 H33H 109.5 . . ?
C260 C335 H33I 109.5 . . ?
H33G C335 H33H 109.5 . . ?
H33G C335 H33I 109.5 . . ?
H33H C335 H33I 109.5 . . ?
C271 C336 H33J 109.5 . . ?
C271 C336 H33K 109.5 . . ?
C271 C336 H33L 109.5 . . ?
H33J C336 H33K 109.5 . . ?
H33J C336 H33L 109.5 . . ?
H33K C336 H33L 109.5 . . ?
O166 C339 H33O 109.5 . . ?
O166 C339 H33P 109.5 . . ?
O166 C339 H33Q 109.5 . . ?
H33O C339 H33P 109.5 . . ?
H33O C339 H33Q 109.5 . . ?
H33P C339 H33Q 109.5 . . ?
C248 C347 H347 108.9 . . ?
C333 C347 C248 107.4(12) . . ?
C333 C347 H347 108.9 . . ?
C359 C347 C248 105.1(12) . . ?
C359 C347 C333 117.3(14) . . ?
C359 C347 H347 108.9 . . ?
C312 C352 H35J 109.5 . . ?
C312 C352 H35K 109.5 . . ?
C312 C352 H35L 109.5 . . ?
H35J C352 H35K 109.5 . . ?
H35J C352 H35L 109.5 . . ?
H35K C352 H35L 109.5 . . ?
C260 C356 H35A 109.5 . . ?
C260 C356 H35B 109.5 . . ?
C260 C356 H35C 109.5 . . ?
H35A C356 H35B 109.5 . . ?
H35A C356 H35C 109.5 . . ?
H35B C356 H35C 109.5 . . ?
C319 C357 H35D 109.5 . . ?
C319 C357 H35E 109.5 . . ?
C319 C357 H35F 109.5 . . ?
H35D C357 H35E 109.5 . . ?
H35D C357 H35F 109.5 . . ?
H35E C357 H35F 109.5 . . ?
C347 C359 H35G 109.5 . . ?
C347 C359 H35H 109.5 . . ?
C347 C359 H35I 109.5 . . ?
H35G C359 H35H 109.5 . . ?
H35G C359 H35I 109.5 . . ?
H35H C359 H35I 109.5 . . ?
C294 C360 H360 114.4 . . ?
C326 C360 C294 106.1(13) . . ?
C326 C360 H360 114.4 . . ?
C326 C360 C6 99.9(15) . . ?
C6 C360 C294 106.4(12) . . ?
C6 C360 H360 114.4 . . ?
H37A C371 H37B 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C40 C371 H37A 109.5 . . ?
C40 C371 H37B 109.5 . . ?
C40 C371 H37C 109.5 . . ?
O088 C1 C291 104.6(13) . . ?
O088 C1 H1A 110.8 . . ?
O088 C1 H1B 110.8 . . ?
C291 C1 H1A 110.8 . . ?
C291 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C330 C2 H2A 109.5 . . ?
C330 C2 H2B 109.5 . . ?
C330 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C307 C3 H3A 109.5 . . ?
C307 C3 H3B 109.5 . . ?
C307 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C360 C6 H6A 109.5 . . ?
C360 C6 H6B 109.5 . . ?
C360 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C332 C9 H9A 109.5 . . ?
C332 C9 H9B 109.5 . . ?
C332 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C332 C10 H10A 109.5 . . ?
C332 C10 H10B 109.5 . . ?
C332 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C334 C40 H40 105.9 . . ?
C371 C40 C334 91.5(10) . . ?
C371 C40 H40 105.9 . . ?
C371 C40 C11 129(2) . . ?
C11 C40 C334 116(2) . . ?
C11 C40 H40 105.9 . . ?
C324 C4 H4 107.6 . . ?
C324 C4 C8 95.6(15) . . ?
C324 C4 C7 120.5(17) . . ?
C8 C4 H4 107.6 . . ?
C8 C4 C7 116.8(19) . . ?
C7 C4 H4 107.6 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C40 C11 H11C 109.5 . . ?
C40 C11 H11D 109.5 . . ?
C40 C11 H11E 109.5 . . ?
H11C C11 H11D 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 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
Cl00 C293 C302 C292 -179.9(13) . . . . ?
Cl C284 C293 Cl00 3(2) . . . . ?
Cl C284 C293 C302 -178.9(12) . . . . ?
Cl C284 C318 C322 176.5(14) . . . . ?
N003 C059 C092 N110 0.5(15) . . . . ?
N003 C059 C092 C141 -174.7(10) . . . . ?
N003 C059 C142 C154 177.9(11) . . . . ?
N006 C023 C100 C244 2.8(18) . . . . ?
N006 C023 C143 O005 163.9(11) . . . . ?
N006 C023 C143 N053 -16.0(16) . . . . ?
N006 C068 C097 N036 0.8(16) . . . . ?
N006 C068 C097 C120 -179.4(12) . . . . ?
N006 C068 C107 C127 -179.6(11) . . . . ?
N006 C068 C107 C244 2.1(16) . . . . ?
N007 C137 C160 C195 -3.0(19) . . . . ?
N007 C137 C160 C276 -174.2(11) . . . . ?
N007 C137 C181 N016 -3.4(16) . . . . ?
N007 C137 C181 C199 -179.9(10) . . . . ?
O008 C145 C182 N022 167.6(11) . . . . ?
O008 C145 C182 C102 -11.6(17) . . . . ?
N012 C017 C109 C216 -179.2(11) . . . . ?
N012 C017 C146 N011 5.7(15) . . . . ?
N012 C017 C146 C087 -174.3(10) . . . . ?
N012 C206 C225 N007 15.7(16) . . . . ?
N012 C206 C225 C075 -164.0(10) . . . . ?
N013 C052 C139 C159 -5.8(17) . . . . ?
N013 C052 C139 C247 169.4(11) . . . . ?
N013 C052 C173 N045 8.1(15) . . . . ?
N013 C052 C173 C172 -169.4(12) . . . . ?
N013 C106 C118 C159 -2.7(18) . . . . ?
N013 C106 C135 N032 -9.3(18) . . . . ?
N013 C106 C135 O042 174.7(11) . . . . ?
O015 C065 C086 N027 169.6(10) . . . . ?
O015 C065 C086 C051 -5.4(16) . . . . ?
N016 C181 C199 C246 175.7(12) . . . . ?
C017 N012 C206 O094 9(2) . . . . ?
C017 N012 C206 C225 -174.9(10) . . . . ?
C017 C109 C216 C175 -10.7(19) . . . . ?
N018 C152 C157 N047 -3.6(16) . . . . ?
N018 C152 C157 O073 173.5(12) . . . . ?
N018 C152 C238 C234 3(2) . . . . ?
O019 C112 C217 C270 178.4(11) . . . . ?
O019 C112 C217 C321 57.1(15) . . . . ?
O020 C258 C325 C320 -66.4(17) . . . . ?
O020 C258 C325 C323 171.2(15) . . . . ?
C021 C046 C102 C182 -0.6(18) . . . . ?
C023 N006 C068 C097 179.0(11) . . . . ?
C023 N006 C068 C107 -3.3(15) . . . . ?
C023 C100 C244 O088 174.4(11) . . . . ?
C023 C100 C244 C107 -3.8(17) . . . . ?
O024 C079 N122 C039 -7(2) . . . . ?
O024 C079 C150 N011 -179.6(13) . . . . ?
O024 C079 C150 C104 0.8(18) . . . . ?
C026 N027 C086 C051 -4.0(16) . . . . ?
C026 N027 C086 C065 -178.9(9) . . . . ?
C026 C044 C096 C077 0.8(19) . . . . ?
C026 C044 C129 O020 178.7(10) . . . . ?
C026 C044 C129 C051 2.8(16) . . . . ?
C026 C095 C113 C077 3.8(16) . . . . ?
N027 C026 C044 C096 179.7(10) . . . . ?
N027 C026 C044 C129 -0.9(15) . . . . ?
N027 C026 C095 N035 0.9(14) . . . . ?
N027 C026 C095 C113 177.9(10) . . . . ?
N028 C083 C123 N029 9.1(15) . . . . ?
N028 C083 C123 C207 -179.0(11) . . . . ?
N028 C083 C149 C121 -2.7(18) . . . . ?
N028 C083 C149 C211 179.0(11) . . . . ?
N028 C105 C153 C121 3(2) . . . . ?
N028 C105 C169 O038 163.8(11) . . . . ?
N028 C105 C169 N125 -14.3(17) . . . . ?
N029 C123 C207 C265 174.6(11) . . . . ?
N029 C241 C252 N066 8.9(16) . . . . ?
N029 C241 C252 C214 -173.1(10) . . . . ?
O030 C218 C226 N049 -2.7(19) . . . . ?
O030 C218 C226 C176 178.5(14) . . . . ?
O031 C046 C102 C182 -178.6(11) . . . . ?
N032 C148 C228 O009 -149.4(10) . . . . ?
N032 C148 C263 O004 7.0(18) . . . . ?
N032 C148 C263 N035 -169.6(10) . . . . ?
N034 C151 C186 C274 173.6(14) . . . . ?
N034 C151 C212 N060 3.4(15) . . . . ?
N034 C151 C212 C272 -177.2(12) . . . . ?
N035 C095 C113 C077 -179.7(11) . . . . ?
N036 C097 C120 C185 176.3(11) . . . . ?
N037 C197 C250 C115 0.1(19) . . . . ?
N037 C197 C250 C223 177.3(12) . . . . ?
N037 C197 C259 N081 3.6(16) . . . . ?
N037 C197 C259 C280 -177.6(12) . . . . ?
N040 C170 C231 C256 -178.3(10) . . . . ?
N040 C200 C255 N037 20.4(14) . . . . ?
N040 C200 C255 C144 -150.0(10) . . . . ?
C043 N C233 C039 177.2(9) . . . . ?
C043 N C233 O067 1.8(19) . . . . ?
C043 C132 C180 C202 5.6(18) . . . . ?
C044 C026 N027 C086 1.4(15) . . . . ?
C044 C026 C095 N035 -180.0(9) . . . . ?
C044 C026 C095 C113 -3.0(16) . . . . ?
N045 C168 C189 N090 5.4(17) . . . . ?
N045 C168 C189 C130 -169.9(10) . . . . ?
C046 C021 C071 N022 3.8(16) . . . . ?
C046 C021 C071 C043 177.3(10) . . . . ?
C046 C021 C202 C180 -178.0(12) . . . . ?
C046 O031 C283 C260 175.5(12) . . . . ?
C046 C102 C182 N022 2.1(18) . . . . ?
C046 C102 C182 C145 -178.8(11) . . . . ?
N047 C161 C240 N003 2.4(16) . . . . ?
N047 C161 C240 O061 -178.9(12) . . . . ?
N047 C161 C251 O119 57.6(16) . . . . ?
O048 C200 C255 N037 -158.3(13) . . . . ?
O048 C200 C255 C144 31.3(17) . . . . ?
N049 C124 C170 N040 -3.1(15) . . . . ?
N049 C124 C170 C231 179.5(12) . . . . ?
N049 C124 C230 C155 -178.6(11) . . . . ?
N049 C124 C230 C192 -2(2) . . . . ?
N050 C065 C086 N027 -9.1(14) . . . . ?
N050 C065 C086 C051 175.9(10) . . . . ?
N050 C158 C242 N018 1.9(15) . . . . ?
N050 C158 C242 C188 -177.2(10) . . . . ?
N050 C158 C281 C203 -179.1(12) . . . . ?
C052 N013 C106 C118 1.7(17) . . . . ?
C052 N013 C106 C135 -175.3(10) . . . . ?
C052 C139 C159 O108 -178.5(10) . . . . ?
C052 C139 C159 C118 4.5(17) . . . . ?
C052 C139 C247 C257 4.2(18) . . . . ?
N053 C163 C227 O054 -47.2(16) . . . . ?
N053 C163 C262 N016 25.3(17) . . . . ?
N053 C163 C262 O080 -158.5(12) . . . . ?
N056 C099 C183 C249 -178.5(10) . . . . ?
N056 C099 C204 C072 178.2(10) . . . . ?
N056 C099 C204 N076 3.1(16) . . . . ?
N056 C145 C182 N022 -10.8(15) . . . . ?
N056 C145 C182 C102 170.1(10) . . . . ?
O057 C294 C360 C326 -50.3(18) . . . . ?
O057 C294 C360 C6 55.4(19) . . . . ?
C059 N003 C240 O061 10.0(19) . . . . ?
C059 N003 C240 C161 -171.2(10) . . . . ?
C059 C092 N110 C213 -177.2(10) . . . . ?
C059 C092 C141 C210 -180.0(10) . . . . ?
C059 C092 C141 C277 -3.1(16) . . . . ?
C059 C142 C154 C277 -5.0(18) . . . . ?
N060 C212 C272 C209 4(2) . . . . ?
N060 C212 C272 C275 -176.1(12) . . . . ?
N060 C215 C304 O033 -4.5(17) . . . . ?
N060 C215 C304 O128 167.8(13) . . . . ?
O062 C220 C330 C305 64.9(17) . . . . ?
O062 C220 C330 C2 -177.0(12) . . . . ?
O063 C218 C226 N049 -179.7(11) . . . . ?
O063 C218 C226 C176 1.4(18) . . . . ?
O064 N171 C193 C261 -42.9(16) . . . . ?
O064 N171 C193 C267 140.9(13) . . . . ?
C065 N050 C158 C242 49.3(16) . . . . ?
C065 N050 C158 C281 -130.5(14) . . . . ?
C068 N006 C023 C100 0.9(19) . . . . ?
C068 N006 C023 C143 -175.4(9) . . . . ?
C068 C097 C120 C185 -4(2) . . . . ?
C068 C107 C127 C185 1.4(19) . . . . ?
C068 C107 C244 O088 -176.7(10) . . . . ?
C068 C107 C244 C100 1.5(17) . . . . ?
O069 C174 C286 C301 173.1(13) . . . . ?
O069 C174 C286 C309 -67.0(13) . . . . ?
C071 C021 C046 O031 176.2(10) . . . . ?
C071 C021 C046 C102 -2.1(17) . . . . ?
C071 C021 C202 C180 5.0(17) . . . . ?
C071 N022 C182 C102 -0.4(17) . . . . ?
C071 N022 C182 C145 -179.6(10) . . . . ?
C071 C043 N C233 168.3(10) . . . . ?
C071 C043 C132 C180 -6.2(17) . . . . ?
C072 C177 C249 C183 1.0(18) . . . . ?
N C043 C071 C021 178.4(9) . . . . ?
N C043 C071 N022 -7.8(14) . . . . ?
N C043 C132 C180 -177.3(10) . . . . ?
N078 C134 C140 C205 -3(2) . . . . ?
N078 C134 C289 N036 9.1(15) . . . . ?
N078 C134 C289 O093 -175.4(12) . . . . ?
N081 C259 C280 C296 179.1(14) . . . . ?
N082 C178 C187 N090 -4.0(16) . . . . ?
N082 C178 C187 C190 -176.3(10) . . . . ?
N082 C178 C287 C268 177.9(12) . . . . ?
C083 N028 C105 C153 1.2(18) . . . . ?
C083 N028 C105 C169 -177.5(10) . . . . ?
C083 C123 C207 C265 4(2) . . . . ?
C083 C149 C211 C265 -3.3(18) . . . . ?
O084 C121 C149 C083 178.0(11) . . . . ?
O084 C121 C149 C211 -4(2) . . . . ?
O084 C121 C153 C105 -178.0(12) . . . . ?
O084 C278 C307 C310 -178.4(15) . . . . ?
O084 C278 C307 C3 -55.3(16) . . . . ?
O085 C192 C230 C124 177.7(11) . . . . ?
O085 C192 C230 C155 -5.7(18) . . . . ?
O085 C264 C332 C9 60.4(18) . . . . ?
O085 C264 C332 C10 171.5(17) . . . . ?
C086 C051 C129 O020 179.3(12) . . . . ?
C086 C051 C129 C044 -5.5(17) . . . . ?
C087 C175 C216 C109 7.6(19) . . . . ?
O089 C115 C144 C255 177.4(10) . . . . ?
O089 C115 C250 C197 176.8(11) . . . . ?
O089 C115 C250 C223 -0.5(17) . . . . ?
N090 C187 C190 C208 5.2(17) . . . . ?
N090 C187 C190 C229 -175.1(11) . . . . ?
O091 C168 C189 N090 -174.5(14) . . . . ?
O091 C168 C189 C130 10.2(18) . . . . ?
C092 C059 C142 C154 2.5(16) . . . . ?
C092 N110 C213 C184 -0.6(15) . . . . ?
C092 N110 C213 C236 175.8(10) . . . . ?
C092 C141 C210 O019 176.0(9) . . . . ?
C092 C141 C210 C184 -5.7(16) . . . . ?
C092 C141 C277 C154 0.9(17) . . . . ?
O094 C206 C225 N007 -168.8(14) . . . . ?
O094 C206 C225 C075 11(2) . . . . ?
C095 C026 N027 C086 -179.5(10) . . . . ?
C095 C026 C044 C096 0.6(16) . . . . ?
C095 C026 C044 C129 -179.9(10) . . . . ?
C095 N035 C263 O004 4(2) . . . . ?
C095 N035 C263 C148 -179.7(10) . . . . ?
C096 C044 C129 O020 -1.9(18) . . . . ?
C096 C044 C129 C051 -177.9(12) . . . . ?
C096 C077 C113 C095 -2.5(19) . . . . ?
C097 N036 C289 O093 13.9(19) . . . . ?
C097 N036 C289 C134 -170.9(10) . . . . ?
C097 C068 C107 C127 -1.7(16) . . . . ?
C097 C068 C107 C244 180.0(11) . . . . ?
C097 C120 C185 C127 3.0(19) . . . . ?
O098 C241 C252 N066 -170.1(13) . . . . ?
O098 C241 C252 C214 7.9(18) . . . . ?
C099 N056 C145 O008 4(2) . . . . ?
C099 N056 C145 C182 -177.8(11) . . . . ?
C099 C183 C249 C177 1(2) . . . . ?
C100 C023 C143 O005 -12.8(16) . . . . ?
C100 C023 C143 N053 167.3(11) . . . . ?
O103 C198 C232 N076 178.0(12) . . . . ?
O103 C198 C232 C162 -2.5(18) . . . . ?
C105 N028 C083 C123 175.8(11) . . . . ?
C105 N028 C083 C149 -1.2(16) . . . . ?
C106 N013 C052 C139 2.9(17) . . . . ?
C106 N013 C052 C173 175.4(11) . . . . ?
C106 C118 C159 O108 -177.3(11) . . . . ?
C106 C118 C159 C139 -0.5(19) . . . . ?
C107 C068 C097 N036 -176.9(9) . . . . ?
C107 C068 C097 C120 2.9(18) . . . . ?
C107 C127 C185 C120 -2(2) . . . . ?
O108 C299 C312 C316 175.7(17) . . . . ?
O108 C299 C312 C352 -72(2) . . . . ?
C109 C017 C146 N011 -178.5(10) . . . . ?
C109 C017 C146 C087 1.5(18) . . . . ?
N110 C092 C141 C210 5.0(16) . . . . ?
N110 C092 C141 C277 -178.1(10) . . . . ?
N110 C213 C236 O010 -158.5(10) . . . . ?
N110 C213 C236 N034 24.8(13) . . . . ?
O111 N171 C193 C261 135.8(13) . . . . ?
O111 N171 C193 C267 -40.4(18) . . . . ?
C112 O019 C210 C141 -178.2(10) . . . . ?
C112 O019 C210 C184 3.5(16) . . . . ?
C113 C077 C096 C044 0(2) . . . . ?
C115 O089 C273 C271 175.1(11) . . . . ?
C115 C144 C255 N037 15(2) . . . . ?
C115 C144 C255 C200 -176.5(10) . . . . ?
N116 C117 C237 O058 58.1(16) . . . . ?
N116 C117 C285 O070 -168.2(11) . . . . ?
N116 C117 C285 N081 7.4(18) . . . . ?
N116 C198 C232 N076 -1.0(16) . . . . ?
N116 C198 C232 C162 178.5(11) . . . . ?
C117 N116 C198 O103 11.8(18) . . . . ?
C117 N116 C198 C232 -169.1(11) . . . . ?
C118 C106 C135 N032 173.9(12) . . . . ?
C118 C106 C135 O042 -2.1(19) . . . . ?
C121 O084 C278 C307 -169.8(13) . . . . ?
C121 C149 C211 C265 178.4(12) . . . . ?
N122 C039 C219 O101 -159.1(10) . . . . ?
N122 C039 C233 O067 4.0(16) . . . . ?
N122 C039 C233 N -171.6(9) . . . . ?
N122 C079 C150 N011 2.7(16) . . . . ?
N122 C079 C150 C104 -177.0(10) . . . . ?
C123 N029 C241 O098 2(2) . . . . ?
C123 N029 C241 C252 -177.5(10) . . . . ?
C123 C083 C149 C121 -179.8(12) . . . . ?
C123 C083 C149 C211 1.9(17) . . . . ?
C123 C207 C265 C211 -5(2) . . . . ?
C124 N049 C226 C176 -5.7(19) . . . . ?
C124 N049 C226 C218 175.5(11) . . . . ?
C124 C170 C231 C256 -1.1(18) . . . . ?
N125 C165 C266 O114 -50.7(18) . . . . ?
N125 C165 C297 N082 10.9(16) . . . . ?
N125 C165 C297 O156 -164.7(12) . . . . ?
O126 C248 C347 C333 -71.1(14) . . . . ?
O126 C248 C347 C359 163.3(14) . . . . ?
C127 C107 C244 O088 5(2) . . . . ?
C127 C107 C244 C100 -176.7(12) . . . . ?
C129 O020 C258 C325 -170.0(12) . . . . ?
C129 C044 C096 C077 -178.6(13) . . . . ?
C129 C051 C086 N027 6.4(18) . . . . ?
C129 C051 C086 C065 -178.9(10) . . . . ?
O131 C308 C319 C306 63.0(17) . . . . ?
O131 C308 C319 C357 179.2(13) . . . . ?
C132 C043 C071 C021 6.2(16) . . . . ?
C132 C043 C071 N022 180.0(11) . . . . ?
C132 C043 N C233 -19.9(17) . . . . ?
C132 C180 C202 C021 -4.9(18) . . . . ?
C134 N078 C164 C133 -2.0(18) . . . . ?
C134 N078 C164 C138 -173.7(12) . . . . ?
C134 C140 C205 O057 -178.3(12) . . . . ?
C134 C140 C205 C133 0.2(18) . . . . ?
C135 N032 C148 C228 75.5(16) . . . . ?
C135 N032 C148 C263 -155.5(12) . . . . ?
C135 C106 C118 C159 174.0(12) . . . . ?
O136 C191 C253 C288 -49.3(19) . . . . ?
O136 C191 C253 C328 -168.7(13) . . . . ?
O136 C235 C239 C261 178.6(11) . . . . ?
O136 C235 C239 C282 -9.1(19) . . . . ?
C137 N007 C225 C075 -0.2(19) . . . . ?
C137 N007 C225 C206 -179.8(10) . . . . ?
C137 C160 C195 C075 4.9(19) . . . . ?
C137 C160 C195 O126 178.9(12) . . . . ?
C137 C160 C276 C246 -3.0(19) . . . . ?
C137 C181 C199 C246 -8.0(17) . . . . ?
C138 C221 C222 C243 -3.5(19) . . . . ?
C139 C052 C173 N045 -178.9(10) . . . . ?
C139 C052 C173 C172 3.6(18) . . . . ?
C139 C247 C257 C172 -5.7(19) . . . . ?
C140 C134 C289 N036 178.0(11) . . . . ?
C140 C134 C289 O093 -6.4(17) . . . . ?
C141 C092 N110 C213 -2.0(16) . . . . ?
C142 C059 C092 N110 176.5(10) . . . . ?
C142 C059 C092 C141 1.4(17) . . . . ?
C142 C154 C277 C141 3(2) . . . . ?
C143 C023 C100 C244 179.0(10) . . . . ?
C143 N053 C163 C227 97.2(15) . . . . ?
C143 N053 C163 C262 -142.0(13) . . . . ?
C144 C115 C250 C197 0.4(18) . . . . ?
C144 C115 C250 C223 -176.9(11) . . . . ?
C145 N056 C099 C183 -138.6(14) . . . . ?
C145 N056 C099 C204 45.9(17) . . . . ?
C146 N011 C150 C079 -176.8(10) . . . . ?
C146 N011 C150 C104 2.8(19) . . . . ?
C146 C017 C109 C216 5.9(18) . . . . ?
C146 C087 C167 O069 179.8(11) . . . . ?
C146 C087 C167 C104 -5(2) . . . . ?
C146 C087 C175 C216 -0.6(18) . . . . ?
O147 C234 C238 C152 -178.7(13) . . . . ?
O147 C324 C4 C8 79.7(18) . . . . ?
O147 C324 C4 C7 -46(2) . . . . ?
C148 N032 C135 O042 -15(2) . . . . ?
C148 N032 C135 C106 168.6(12) . . . . ?
C149 C083 C123 N029 -173.8(9) . . . . ?
C149 C083 C123 C207 -1.9(17) . . . . ?
C149 C121 C153 C105 -6.2(19) . . . . ?
C149 C211 C265 C207 4.8(18) . . . . ?
C150 N011 C146 C017 178.5(11) . . . . ?
C150 N011 C146 C087 -1.4(16) . . . . ?
C150 C079 N122 C039 170.3(10) . . . . ?
C150 C104 C167 O069 -179.4(12) . . . . ?
C150 C104 C167 C087 6.3(19) . . . . ?
C151 N034 C236 O010 -7.5(19) . . . . ?
C151 N034 C236 C213 169.1(12) . . . . ?
C151 C186 C274 C275 0(2) . . . . ?
C151 C212 C272 C209 -175.1(13) . . . . ?
C151 C212 C272 C275 4.6(19) . . . . ?
C152 N018 C242 C158 179.7(10) . . . . ?
C152 N018 C242 C188 -1.3(18) . . . . ?
C153 C105 C169 O038 -14.9(18) . . . . ?
C153 C105 C169 N125 167.0(12) . . . . ?
C153 C121 C149 C083 6.2(19) . . . . ?
C153 C121 C149 C211 -175.5(11) . . . . ?
C157 N047 C161 C240 -143.2(11) . . . . ?
C157 N047 C161 C251 98.1(14) . . . . ?
C157 C152 C238 C234 -167.8(13) . . . . ?
C158 N050 C065 O015 3(2) . . . . ?
C158 N050 C065 C086 -178.5(11) . . . . ?
C159 O108 C299 C312 -177.5(13) . . . . ?
C159 C139 C247 C257 179.1(12) . . . . ?
C160 C137 C181 N016 -179.3(12) . . . . ?
C160 C137 C181 C199 4.2(18) . . . . ?
C161 N047 C157 O073 17.6(18) . . . . ?
C161 N047 C157 C152 -165.4(10) . . . . ?
C163 N053 C143 O005 1(2) . . . . ?
C163 N053 C143 C023 -178.9(10) . . . . ?
C164 N078 C134 C140 4(2) . . . . ?
C164 N078 C134 C289 171.3(10) . . . . ?
C164 C133 C205 O057 -179.9(12) . . . . ?
C164 C133 C205 C140 1.4(18) . . . . ?
C164 C133 C243 C222 -0.7(18) . . . . ?
C164 C138 C221 C222 3(2) . . . . ?
C164 C138 N254 O014 -36.3(16) . . . . ?
C164 C138 N254 O041 149.1(12) . . . . ?
C165 N125 C169 O038 -2(2) . . . . ?
C165 N125 C169 C105 176.2(12) . . . . ?
C167 O069 C174 C286 -176.2(11) . . . . ?
C167 C087 C146 N011 2.8(17) . . . . ?
C167 C087 C146 C017 -177.2(13) . . . . ?
C167 C087 C175 C216 172.1(13) . . . . ?
C167 C104 C150 N011 -5.2(19) . . . . ?
C167 C104 C150 C079 174.4(11) . . . . ?
C168 N045 C173 C052 -161.5(11) . . . . ?
C168 N045 C173 C172 16(2) . . . . ?
C169 C105 C153 C121 -178.9(12) . . . . ?
C169 N125 C165 C266 98.8(16) . . . . ?
C169 N125 C165 C297 -135.9(13) . . . . ?
C170 N040 C200 O048 -4(2) . . . . ?
C170 N040 C200 C255 177.4(10) . . . . ?
C170 C124 C230 C155 2.4(17) . . . . ?
C170 C124 C230 C192 179.1(11) . . . . ?
C170 C231 C256 C155 3(2) . . . . ?
N171 C193 C261 N066 -3.4(17) . . . . ?
N171 C193 C261 C239 177.2(11) . . . . ?
N171 C193 C267 C300 -169.6(14) . . . . ?
C173 N045 C168 O091 2(2) . . . . ?
C173 N045 C168 C189 -177.6(10) . . . . ?
C173 C052 C139 C159 -178.3(11) . . . . ?
C173 C052 C139 C247 -3.0(17) . . . . ?
C173 C172 C257 C247 7(2) . . . . ?
C174 O069 C167 C087 173.3(12) . . . . ?
C174 O069 C167 C104 -1.4(19) . . . . ?
C175 C087 C146 N011 175.9(11) . . . . ?
C175 C087 C146 C017 -4.0(18) . . . . ?
C175 C087 C167 O069 7(2) . . . . ?
C175 C087 C167 C104 -178.1(13) . . . . ?
C176 C192 C230 C124 1.9(19) . . . . ?
C176 C192 C230 C155 178.4(12) . . . . ?
C177 C072 C204 N076 174.9(10) . . . . ?
C177 C072 C204 C099 -0.3(16) . . . . ?
C177 C072 C245 O131 4.2(18) . . . . ?
C177 C072 C245 C162 -178.9(12) . . . . ?
C178 N082 C297 O156 12(2) . . . . ?
C178 N082 C297 C165 -163.3(11) . . . . ?
C178 C187 C190 C208 177.2(11) . . . . ?
C178 C187 C190 C229 -3.1(17) . . . . ?
C179 C291 C1 O088 58.6(17) . . . . ?
C181 N016 C262 O080 26(2) . . . . ?
C181 N016 C262 C163 -157.6(13) . . . . ?
C181 C137 C160 C195 172.8(12) . . . . ?
C181 C137 C160 C276 1(2) . . . . ?
C181 C199 C246 C276 7(2) . . . . ?
C182 N022 C071 C021 -2.6(17) . . . . ?
C182 N022 C071 C043 -175.9(10) . . . . ?
C183 C099 C204 C072 2.9(19) . . . . ?
C183 C099 C204 N076 -172.3(12) . . . . ?
C184 C213 C236 O010 17.8(17) . . . . ?
C184 C213 C236 N034 -158.9(11) . . . . ?
C186 C151 C212 N060 173.6(10) . . . . ?
C186 C151 C212 C272 -7.0(17) . . . . ?
C186 C274 C275 C272 -3(2) . . . . ?
C187 N090 C189 C130 -1.6(19) . . . . ?
C187 N090 C189 C168 -176.3(11) . . . . ?
C187 C178 C287 C268 -2.1(19) . . . . ?
C187 C190 C208 O062 177.2(11) . . . . ?
C187 C190 C208 C130 -6.4(17) . . . . ?
C187 C190 C229 C268 0.8(18) . . . . ?
C188 C196 C203 C281 5.4(18) . . . . ?
C188 C234 C238 C152 -6(2) . . . . ?
C189 N090 C187 C178 -173.2(12) . . . . ?
C189 N090 C187 C190 -1.1(18) . . . . ?
C189 C130 C208 O062 179.9(12) . . . . ?
C189 C130 C208 C190 4.0(16) . . . . ?
C190 C229 C268 C287 1(2) . . . . ?
C191 O136 C235 C214 -22(2) . . . . ?
C191 O136 C235 C239 167.1(13) . . . . ?
C192 O085 C264 C332 160.2(14) . . . . ?
C192 C176 C226 N049 6(2) . . . . ?
C192 C176 C226 C218 -175.3(12) . . . . ?
C193 C267 C300 C282 -17(2) . . . . ?
C194 C209 C272 C212 5(2) . . . . ?
C194 C209 C272 C275 -174.7(14) . . . . ?
C194 C215 C304 O033 171.5(11) . . . . ?
C194 C215 C304 O128 -16.2(19) . . . . ?
C195 C075 C225 N007 2(2) . . . . ?
C195 C075 C225 C206 -178.0(11) . . . . ?
C195 O126 C248 C347 176.1(12) . . . . ?
C195 C160 C276 C246 -174.6(13) . . . . ?
C196 C188 C234 O147 -1.0(18) . . . . ?
C196 C188 C234 C238 -174.9(13) . . . . ?
C196 C188 C242 N018 178.7(12) . . . . ?
C196 C188 C242 C158 -2.3(17) . . . . ?
C196 C203 C281 C158 -5.2(19) . . . . ?
C197 N037 C255 C144 -13.7(19) . . . . ?
C197 N037 C255 C200 177.6(10) . . . . ?
C197 C259 C280 C296 1(2) . . . . ?
C198 N116 C117 C237 92.7(14) . . . . ?
C198 N116 C117 C285 -149.4(11) . . . . ?
C199 C246 C276 C160 -1(2) . . . . ?
C200 N040 C170 C124 -169.6(10) . . . . ?
C200 N040 C170 C231 8.0(17) . . . . ?
O201 C209 C272 C212 172.0(12) . . . . ?
O201 C209 C272 C275 -8(2) . . . . ?
O201 C334 C40 C371 83(2) . . . . ?
O201 C334 C40 C11 -53(3) . . . . ?
C202 C021 C046 O031 -1.0(17) . . . . ?
C202 C021 C046 C102 -179.2(12) . . . . ?
C202 C021 C071 N022 -178.9(11) . . . . ?
C202 C021 C071 C043 -5.5(16) . . . . ?
C204 C072 C177 C249 -1.4(16) . . . . ?
C204 C072 C245 O131 -176.0(11) . . . . ?
C204 C072 C245 C162 0.9(18) . . . . ?
C204 N076 C232 C162 -6.5(19) . . . . ?
C204 N076 C232 C198 173.0(10) . . . . ?
C204 C099 C183 C249 -3(2) . . . . ?
C205 O057 C294 C360 -166.7(12) . . . . ?
C205 C133 C164 N078 -0.5(19) . . . . ?
C205 C133 C164 C138 171.7(11) . . . . ?
C205 C133 C243 C222 -173.0(11) . . . . ?
C206 N012 C017 C109 10.9(19) . . . . ?
C206 N012 C017 C146 -174.1(11) . . . . ?
C208 O062 C220 C330 158.7(12) . . . . ?
C208 C130 C189 N090 0.1(18) . . . . ?
C208 C130 C189 C168 175.5(11) . . . . ?
C208 C190 C229 C268 -179.5(12) . . . . ?
C209 C194 C215 N060 5(2) . . . . ?
C209 C194 C215 C304 -171.0(13) . . . . ?
C209 O201 C334 C40 152.2(16) . . . . ?
C209 C272 C275 C274 -179.5(16) . . . . ?
C210 O019 C112 C217 176.0(10) . . . . ?
C210 C141 C277 C154 177.3(12) . . . . ?
C210 C184 C213 N110 0.0(17) . . . . ?
C210 C184 C213 C236 -176.1(11) . . . . ?
C212 N060 C215 C194 3.3(16) . . . . ?
C212 N060 C215 C304 178.9(10) . . . . ?
C212 C151 C186 C274 4.4(18) . . . . ?
C212 C272 C275 C274 1(2) . . . . ?
C213 C184 C210 O019 -178.5(10) . . . . ?
C213 C184 C210 C141 3.3(18) . . . . ?
C214 C235 C239 C261 7.2(18) . . . . ?
C214 C235 C239 C282 179.5(12) . . . . ?
C215 N060 C212 C151 171.1(10) . . . . ?
C215 N060 C212 C272 -8.3(18) . . . . ?
C215 C194 C209 O201 -174.3(14) . . . . ?
C215 C194 C209 C272 -9(2) . . . . ?
C219 C039 N122 C079 64.1(15) . . . . ?
C219 C039 C233 O067 133.2(13) . . . . ?
C219 C039 C233 N -42.4(14) . . . . ?
C220 O062 C208 C130 7.9(19) . . . . ?
C220 O062 C208 C190 -176.1(11) . . . . ?
C221 C138 C164 N078 171.7(12) . . . . ?
C221 C138 C164 C133 -0.5(19) . . . . ?
C221 C138 N254 O014 144.6(12) . . . . ?
C221 C138 N254 O041 -30.1(16) . . . . ?
C221 C222 C243 C133 2.5(17) . . . . ?
C224 O063 C218 O030 0(2) . . . . ?
C224 O063 C218 C226 176.5(10) . . . . ?
C225 N007 C137 C160 0.5(16) . . . . ?
C225 N007 C137 C181 -175.6(11) . . . . ?
C225 C075 C195 O126 -177.3(13) . . . . ?
C225 C075 C195 C160 -4.4(17) . . . . ?
C226 N049 C124 C170 -177.5(10) . . . . ?
C226 N049 C124 C230 3.4(18) . . . . ?
C226 C176 C192 O085 -179.3(11) . . . . ?
C226 C176 C192 C230 -3.7(19) . . . . ?
C227 C163 C262 N016 151.8(11) . . . . ?
C227 C163 C262 O080 -31.9(17) . . . . ?
C228 C148 C263 O004 136.5(13) . . . . ?
C228 C148 C263 N035 -40.1(15) . . . . ?
C229 C190 C208 O062 -2.5(18) . . . . ?
C229 C190 C208 C130 173.9(11) . . . . ?
C229 C268 C287 C178 0(2) . . . . ?
C230 C124 C170 N040 176.1(11) . . . . ?
C230 C124 C170 C231 -1.3(18) . . . . ?
C230 C155 C256 C231 -2(2) . . . . ?
C232 N076 C204 C072 7.5(17) . . . . ?
C232 N076 C204 C099 -177.4(11) . . . . ?
C232 C162 C245 C072 0.5(19) . . . . ?
C232 C162 C245 O131 176.9(13) . . . . ?
C233 C039 N122 C079 -166.9(11) . . . . ?
C233 C039 C219 O101 75.6(14) . . . . ?
C234 O147 C324 C4 171.5(14) . . . . ?
C234 C188 C196 C203 178.7(12) . . . . ?
C234 C188 C242 N018 -1.7(17) . . . . ?
C234 C188 C242 C158 177.4(10) . . . . ?
C235 O136 C191 C253 -71.7(17) . . . . ?
C235 C214 C252 N066 7.6(18) . . . . ?
C235 C214 C252 C241 -170.4(11) . . . . ?
C235 C239 C261 N066 -3.2(18) . . . . ?
C235 C239 C261 C193 176.1(11) . . . . ?
C235 C239 C282 C300 -179.0(15) . . . . ?
C236 N034 C151 C186 26(2) . . . . ?
C236 N034 C151 C212 -165.4(11) . . . . ?
C237 C117 C285 O070 -47.6(17) . . . . ?
C237 C117 C285 N081 128.0(15) . . . . ?
C238 C152 C157 N047 167.6(12) . . . . ?
C238 C152 C157 O073 -15(2) . . . . ?
C239 C282 C300 C267 13(2) . . . . ?
C240 N003 C059 C092 176.9(10) . . . . ?
C240 N003 C059 C142 1.3(18) . . . . ?
C240 C161 C251 O119 -68.0(16) . . . . ?
C241 N029 C123 C083 -160.1(11) . . . . ?
C241 N029 C123 C207 28.4(19) . . . . ?
C242 N018 C152 C157 171.6(11) . . . . ?
C242 N018 C152 C238 1(2) . . . . ?
C242 C158 C281 C203 1.1(17) . . . . ?
C242 C188 C196 C203 -1.7(18) . . . . ?
C242 C188 C234 O147 179.4(10) . . . . ?
C242 C188 C234 C238 5.5(18) . . . . ?
C243 C133 C164 N078 -172.6(11) . . . . ?
C243 C133 C164 C138 -0.4(18) . . . . ?
C243 C133 C205 O057 -7.6(16) . . . . ?
C243 C133 C205 C140 173.8(11) . . . . ?
C244 O088 C1 C291 179.6(12) . . . . ?
C244 C107 C127 C185 179.7(13) . . . . ?
C245 C072 C177 C249 178.4(11) . . . . ?
C245 C072 C204 N076 -4.9(17) . . . . ?
C245 C072 C204 C099 179.9(11) . . . . ?
C245 O131 C308 C319 179.3(12) . . . . ?
C245 C162 C232 N076 2(2) . . . . ?
C245 C162 C232 C198 -177.2(12) . . . . ?
C247 C139 C159 O108 6.2(16) . . . . ?
C247 C139 C159 C118 -170.8(12) . . . . ?
C248 O126 C195 C075 -0.7(19) . . . . ?
C248 O126 C195 C160 -173.7(11) . . . . ?
C250 C115 C144 C255 -6.4(17) . . . . ?
C250 C197 C259 N081 -176.5(11) . . . . ?
C250 C197 C259 C280 2.2(19) . . . . ?
C250 C223 C296 C280 3(2) . . . . ?
C251 C161 C240 N003 123.5(12) . . . . ?
C251 C161 C240 O061 -57.7(17) . . . . ?
C252 N066 C261 C193 -177.9(11) . . . . ?
C252 N066 C261 C239 1.4(17) . . . . ?
C252 C214 C235 O136 -179.9(11) . . . . ?
C252 C214 C235 C239 -9.3(18) . . . . ?
N254 C138 C164 N078 -7.4(18) . . . . ?
N254 C138 C164 C133 -179.6(12) . . . . ?
N254 C138 C221 C222 -178.3(11) . . . . ?
C255 N037 C197 C250 5.8(18) . . . . ?
C255 N037 C197 C259 -174.4(11) . . . . ?
C256 C155 C230 C124 -1.0(18) . . . . ?
C256 C155 C230 C192 -177.7(12) . . . . ?
C257 C172 C173 N045 177.3(13) . . . . ?
C257 C172 C173 C052 -6(2) . . . . ?
C258 O020 C129 C044 177.0(11) . . . . ?
C258 O020 C129 C051 -7.8(18) . . . . ?
C259 N081 C285 O070 4(2) . . . . ?
C259 N081 C285 C117 -171.2(12) . . . . ?
C259 C197 C250 C115 -179.7(11) . . . . ?
C259 C197 C250 C223 -2.5(19) . . . . ?
C259 C280 C296 C223 -4(3) . . . . ?
C261 N066 C252 C214 -3.4(16) . . . . ?
C261 N066 C252 C241 174.5(11) . . . . ?
C261 C193 C267 C300 14(2) . . . . ?
C261 C239 C282 C300 -7(2) . . . . ?
C262 N016 C181 C137 165.3(12) . . . . ?
C262 N016 C181 C199 -19(2) . . . . ?
C262 C163 C227 O054 -172.0(11) . . . . ?
C263 N035 C095 C026 164.5(11) . . . . ?
C263 N035 C095 C113 -12.2(19) . . . . ?
C263 C148 C228 O009 81.8(15) . . . . ?
C264 O085 C192 C176 6.9(19) . . . . ?
C264 O085 C192 C230 -168.8(12) . . . . ?
C266 C165 C297 N082 138.7(12) . . . . ?
C266 C165 C297 O156 -37.0(17) . . . . ?
C267 C193 C261 N066 172.6(13) . . . . ?
C267 C193 C261 C239 -6.8(18) . . . . ?
C269 C291 C1 O088 177.3(13) . . . . ?
C273 O089 C115 C144 -3.6(17) . . . . ?
C273 O089 C115 C250 -179.8(11) . . . . ?
C276 C160 C195 C075 176.4(12) . . . . ?
C276 C160 C195 O126 -9.6(18) . . . . ?
C277 C141 C210 O019 -0.4(17) . . . . ?
C277 C141 C210 C184 177.9(11) . . . . ?
C278 O084 C121 C149 177.3(13) . . . . ?
C278 O084 C121 C153 -11.4(19) . . . . ?
C281 C158 C242 N018 -178.3(11) . . . . ?
C281 C158 C242 C188 2.6(15) . . . . ?
C282 C239 C261 N066 -176.1(12) . . . . ?
C282 C239 C261 C193 3.3(17) . . . . ?
C283 O031 C046 C021 172.4(11) . . . . ?
C283 O031 C046 C102 -9.5(18) . . . . ?
C284 C293 C302 C292 2(3) . . . . ?
C284 C318 C322 C292 3(3) . . . . ?
C285 N081 C259 C197 172.1(13) . . . . ?
C285 N081 C259 C280 -6(2) . . . . ?
C285 C117 C237 O058 -63.1(16) . . . . ?
C287 C178 C187 N090 176.1(12) . . . . ?
C287 C178 C187 C190 3.8(17) . . . . ?
C289 N036 C097 C068 -166.0(11) . . . . ?
C289 N036 C097 C120 14.1(19) . . . . ?
C289 C134 C140 C205 -170.0(11) . . . . ?
C290 O033 C304 O128 8(2) . . . . ?
C290 O033 C304 C215 -179.3(10) . . . . ?
C293 C284 C318 C322 4(3) . . . . ?
C294 O057 C205 C133 173.1(12) . . . . ?
C294 O057 C205 C140 -8(2) . . . . ?
C296 C223 C250 C115 177.3(12) . . . . ?
C296 C223 C250 C197 0(2) . . . . ?
C297 N082 C178 C187 -172.4(10) . . . . ?
C297 N082 C178 C287 8(2) . . . . ?
C297 C165 C266 O114 -177.3(13) . . . . ?
C299 O108 C159 C118 -1.2(18) . . . . ?
C299 O108 C159 C139 -178.1(12) . . . . ?
C302 C292 C322 C318 -8(3) . . . . ?
C308 O131 C245 C072 173.8(10) . . . . ?
C308 O131 C245 C162 -3(2) . . . . ?
C318 C284 C293 Cl00 175.2(12) . . . . ?
C318 C284 C293 C302 -7(3) . . . . ?
C322 C292 C302 C293 5(2) . . . . ?
C324 O147 C234 C188 -179.3(12) . . . . ?
C324 O147 C234 C238 -6(2) . . . . ?
C331 C271 C273 O089 179.0(12) . . . . ?
C334 O201 C209 C194 -1(3) . . . . ?
C334 O201 C209 C272 -167.3(17) . . . . ?
C335 C260 C283 O031 171.0(13) . . . . ?
C336 C271 C273 O089 60.4(17) . . . . ?
C356 C260 C283 O031 61.8(19) . . . . ?
C1 O088 C244 C100 2.3(18) . . . . ?
C1 O088 C244 C107 -179.5(12) . . . . ?

_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 -0.084 -0.082 -0.432 10248.4 2905.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichlorobenzene'
_chemical_properties_physical    Air-sensitive
